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0EO : Summary
Code ![](/pdbe/static/images/help.png)
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0EO
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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(2S)-2-[[(3S,4S)-5-cyclohexyl-4-[[(4S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxidanyl-6-phenyl-hexanoyl]amino]
-3-oxidanyl-pentanoyl]amino]-4-methyl-pentanoic acid
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Synonyms ![](/pdbe/static/images/help.png)
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PD125754
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C34 H55 N3 O8
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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633.816 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(O)C(NC(=O)CC(O)C(NC(=O)CCC(O)C(NC(=O)OC(C)(C)C)Cc1ccccc1)CC2CCCCC2)CC(C)C |
SMILES
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CACTVS |
3.370 |
CC(C)C[CH](NC(=O)C[CH](O)[CH](CC1CCCCC1)NC(=O)CC[CH](O)[CH](Cc2ccccc2)NC(=O)OC(C)(C)C)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.7.2 |
CC(C)CC(C(=O)O)NC(=O)CC(C(CC1CCCCC1)NC(=O)CCC(C(Cc2ccccc2)NC(=O)OC(C)(C)C)O)O |
Canonical SMILES
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CACTVS |
3.370 |
CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CC[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.2 |
CC(C)C[C@@H](C(=O)O)NC(=O)C[C@@H]([C@H](CC1CCCCC1)NC(=O)CC[C@@H]([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C34H55N3O8/c1-22(2)18-27(32(42)43)36-31(41)21-29(39)26(20-24-14-10-7-11-15-24)35-30(40)17-16-28(38)25(19-23-12-8-6-9-13-23)37-33(44)45-34(3,4)5/h6,8-9,12-13,22,24-29,38-39H,7,10-11,14-21H2,1-5H3,(H,35,40)(H,36,41)(H,37,44)(H,42,43)/t25-,26-,27-,28-,29-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | UYUPAZNZXXOTIF-ZIUUJSQJSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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100 (45 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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peptide-like
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2008-09-14
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Last modified at ![](/pdbe/static/images/help.png)
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2020-06-17
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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0EO : Atoms of Molecule
Total Number of Atoms: 100
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
O1 |
O |
O1 |
N |
N |
N |
0 |
-5.378 |
-0.903 |
0.57 |
2 |
C |
C |
C1 |
N |
N |
N |
0 |
-5.031 |
0.15 |
1.069 |
3 |
O2 |
O |
O2 |
N |
N |
N |
0 |
-4.916 |
0.256 |
2.406 |
4 |
CT |
C |
C2 |
N |
N |
N |
0 |
-5.222 |
-0.927 |
3.19 |
5 |
C1 |
C |
C3 |
N |
N |
N |
0 |
-4.282 |
-2.065 |
2.785 |
6 |
C2 |
C |
C4 |
N |
N |
N |
0 |
-5.036 |
-0.616 |
4.676 |
7 |
C3 |
C |
C5 |
N |
N |
N |
0 |
-6.671 |
-1.348 |
2.934 |
8 |
C4 |
C |
C6 |
N |
N |
N |
0 |
-0.051 |
-0.51 |
-1.039 |
9 |
O11 |
O |
O4 |
N |
N |
N |
0 |
-0.439 |
-1.237 |
-0.149 |
10 |
CA1 |
C |
C7 |
N |
N |
N |
0 |
-1.007 |
0.453 |
-1.695 |
11 |
CM |
C |
C8 |
N |
N |
N |
0 |
-2.391 |
0.312 |
-1.058 |
12 |
CH |
C |
C9 |
S |
N |
N |
0 |
-3.361 |
1.29 |
-1.724 |
13 |
OH |
O |
O5 |
N |
N |
N |
0 |
-2.952 |
2.631 |
-1.447 |
14 |
CA |
C |
C10 |
S |
N |
N |
0 |
-4.771 |
1.063 |
-1.175 |
15 |
N |
N |
N1 |
N |
N |
N |
0 |
-4.757 |
1.209 |
0.282 |
16 |
CB |
C |
C11 |
N |
N |
N |
0 |
-5.726 |
2.093 |
-1.782 |
17 |
CG |
C |
C12 |
N |
Y |
N |
0 |
-7.135 |
1.794 |
-1.338 |
18 |
CD1 |
C |
C13 |
N |
Y |
N |
0 |
-7.629 |
2.362 |
-0.178 |
19 |
CD2 |
C |
C14 |
N |
Y |
N |
0 |
-7.935 |
0.957 |
-2.093 |
20 |
CE1 |
C |
C15 |
N |
Y |
N |
0 |
-8.921 |
2.088 |
0.23 |
21 |
CE2 |
C |
C16 |
N |
Y |
N |
0 |
-9.227 |
0.683 |
-1.685 |
22 |
CZ |
C |
C17 |
N |
Y |
N |
0 |
-9.719 |
1.247 |
-0.523 |
23 |
N1 |
N |
N2 |
N |
N |
N |
0 |
1.234 |
-0.563 |
-1.441 |
24 |
CA2 |
C |
C18 |
S |
N |
N |
0 |
2.136 |
-1.572 |
-0.88 |
25 |
CB1 |
C |
C19 |
N |
N |
N |
0 |
2.042 |
-2.856 |
-1.708 |
26 |
CG1 |
C |
C20 |
N |
N |
N |
0 |
2.863 |
-3.958 |
-1.035 |
27 |
CD11 |
C |
C21 |
N |
N |
N |
0 |
2.874 |
-5.202 |
-1.925 |
28 |
CD21 |
C |
C22 |
N |
N |
N |
0 |
2.239 |
-4.304 |
0.319 |
29 |
CE11 |
C |
C23 |
N |
N |
N |
0 |
3.695 |
-6.304 |
-1.252 |
30 |
CE21 |
C |
C24 |
N |
N |
N |
0 |
3.06 |
-5.406 |
0.992 |
31 |
CZ1 |
C |
C25 |
N |
N |
N |
0 |
3.07 |
-6.65 |
0.101 |
32 |
CH1 |
C |
C26 |
S |
N |
N |
0 |
3.572 |
-1.048 |
-0.914 |
33 |
OH1 |
O |
O7 |
N |
N |
N |
0 |
3.947 |
-0.772 |
-2.265 |
34 |
CM1 |
C |
C27 |
N |
N |
N |
0 |
3.666 |
0.236 |
-0.086 |
35 |
C5 |
C |
C28 |
N |
N |
N |
0 |
5.103 |
0.686 |
-0.017 |
36 |
O |
O |
O8 |
N |
N |
N |
0 |
5.967 |
0.043 |
-0.575 |
37 |
N2 |
N |
N3 |
N |
N |
N |
0 |
5.427 |
1.802 |
0.665 |
38 |
CA3 |
C |
C29 |
S |
N |
N |
0 |
6.824 |
2.239 |
0.732 |
39 |
C6 |
C |
C30 |
N |
N |
N |
0 |
7.521 |
1.522 |
1.859 |
40 |
O3 |
O |
O10 |
N |
N |
N |
0 |
6.914 |
0.727 |
2.537 |
41 |
CB2 |
C |
C31 |
N |
N |
N |
0 |
6.875 |
3.748 |
0.979 |
42 |
CG2 |
C |
C32 |
N |
N |
N |
0 |
6.278 |
4.482 |
-0.224 |
43 |
CD12 |
C |
C33 |
N |
N |
N |
0 |
6.214 |
5.981 |
0.074 |
44 |
CD22 |
C |
C34 |
N |
N |
N |
0 |
7.156 |
4.243 |
-1.454 |
45 |
OXT |
O |
O11 |
N |
N |
Y |
0 |
8.817 |
1.766 |
2.11 |
46 |
H11 |
H |
H1 |
N |
N |
N |
0 |
-3.25 |
-1.765 |
2.967 |
47 |
H12 |
H |
H2 |
N |
N |
N |
0 |
-4.512 |
-2.953 |
3.374 |
48 |
H13 |
H |
H3 |
N |
N |
N |
0 |
-4.415 |
-2.286 |
1.726 |
49 |
H21 |
H |
H4 |
N |
N |
N |
0 |
-5.706 |
0.194 |
4.964 |
50 |
H22 |
H |
H5 |
N |
N |
N |
0 |
-5.266 |
-1.505 |
5.265 |
51 |
H23 |
H |
H6 |
N |
N |
N |
0 |
-4.004 |
-0.317 |
4.858 |
52 |
H31 |
H |
H7 |
N |
N |
N |
0 |
-6.803 |
-1.57 |
1.875 |
53 |
H32 |
H |
H8 |
N |
N |
N |
0 |
-6.901 |
-2.236 |
3.523 |
54 |
H33 |
H |
H9 |
N |
N |
N |
0 |
-7.341 |
-0.538 |
3.222 |
55 |
HA1 |
H |
H11 |
N |
N |
N |
0 |
-0.646 |
1.472 |
-1.559 |
56 |
HM |
H |
H12 |
N |
N |
Y |
0 |
-2.752 |
-0.707 |
-1.195 |
57 |
HA |
H |
H13 |
N |
N |
N |
0 |
-5.105 |
0.059 |
-1.437 |
58 |
H |
H |
H14 |
N |
N |
N |
0 |
-4.55 |
2.069 |
0.681 |
59 |
HB2 |
H |
H16 |
N |
N |
N |
0 |
-5.444 |
3.091 |
-1.448 |
60 |
HB3 |
H |
H17 |
N |
N |
N |
0 |
-5.67 |
2.044 |
-2.869 |
61 |
HD1 |
H |
H18 |
N |
N |
N |
0 |
-7.005 |
3.019 |
0.41 |
62 |
HD2 |
H |
H19 |
N |
N |
N |
0 |
-7.551 |
0.518 |
-3.001 |
63 |
HE1 |
H |
H20 |
N |
N |
N |
0 |
-9.307 |
2.53 |
1.136 |
64 |
HE2 |
H |
H21 |
N |
N |
N |
0 |
-9.852 |
0.03 |
-2.276 |
65 |
HZ |
H |
H22 |
N |
N |
N |
0 |
-10.729 |
1.032 |
-0.204 |
66 |
HCH |
H |
H23 |
N |
N |
N |
0 |
-3.36 |
1.125 |
-2.802 |
67 |
HO1 |
H |
H24 |
N |
N |
N |
0 |
-2.854 |
2.825 |
-0.504 |
68 |
HM1 |
H |
H25 |
N |
N |
N |
0 |
-2.325 |
0.535 |
0.007 |
69 |
HA2 |
H |
H26 |
N |
N |
N |
0 |
-1.073 |
0.23 |
-2.76 |
70 |
H1 |
H |
H28 |
N |
N |
N |
0 |
1.562 |
0.067 |
-2.101 |
71 |
HA3 |
H |
H30 |
N |
N |
N |
0 |
1.85 |
-1.783 |
0.15 |
72 |
HB21 |
H |
H31 |
N |
N |
N |
0 |
1.0 |
-3.169 |
-1.776 |
73 |
HB31 |
H |
H32 |
N |
N |
N |
0 |
2.432 |
-2.672 |
-2.709 |
74 |
HG |
H |
H33 |
N |
N |
N |
0 |
3.885 |
-3.609 |
-0.885 |
75 |
HD12 |
H |
H34 |
N |
N |
N |
0 |
1.852 |
-5.55 |
-2.075 |
76 |
HD13 |
H |
H35 |
N |
N |
N |
0 |
3.318 |
-4.955 |
-2.889 |
77 |
HD23 |
H |
H36 |
N |
N |
N |
0 |
2.231 |
-3.418 |
0.953 |
78 |
HD22 |
H |
H37 |
N |
N |
N |
0 |
1.217 |
-4.653 |
0.169 |
79 |
HE12 |
H |
H38 |
N |
N |
N |
0 |
3.702 |
-7.19 |
-1.886 |
80 |
HE13 |
H |
H39 |
N |
N |
N |
0 |
4.716 |
-5.955 |
-1.102 |
81 |
HE23 |
H |
H40 |
N |
N |
N |
0 |
4.082 |
-5.058 |
1.141 |
82 |
HE22 |
H |
H41 |
N |
N |
N |
0 |
2.615 |
-5.653 |
1.956 |
83 |
HZ2 |
H |
H42 |
N |
N |
N |
0 |
2.049 |
-6.998 |
-0.049 |
84 |
HZ3 |
H |
H43 |
N |
N |
N |
0 |
3.655 |
-7.435 |
0.581 |
85 |
HH |
H |
H44 |
N |
N |
N |
0 |
4.243 |
-1.799 |
-0.496 |
86 |
HO |
H |
H45 |
N |
N |
N |
0 |
3.392 |
-0.11 |
-2.7 |
87 |
HM11 |
H |
H46 |
N |
N |
N |
0 |
3.064 |
1.015 |
-0.554 |
88 |
HM2 |
H |
H47 |
N |
N |
N |
0 |
3.296 |
0.046 |
0.922 |
89 |
H2 |
H |
H49 |
N |
N |
N |
0 |
4.736 |
2.316 |
1.111 |
90 |
HA4 |
H |
H51 |
N |
N |
N |
0 |
7.323 |
2.008 |
-0.209 |
91 |
HB22 |
H |
H52 |
N |
N |
N |
0 |
6.3 |
3.989 |
1.873 |
92 |
HB32 |
H |
H53 |
N |
N |
N |
0 |
7.91 |
4.059 |
1.117 |
93 |
HG1 |
H |
H54 |
N |
N |
N |
0 |
5.273 |
4.107 |
-0.417 |
94 |
HD11 |
H |
H55 |
N |
N |
N |
0 |
7.22 |
6.357 |
0.267 |
95 |
HD14 |
H |
H56 |
N |
N |
N |
0 |
5.79 |
6.504 |
-0.783 |
96 |
HD15 |
H |
H57 |
N |
N |
N |
0 |
5.589 |
6.151 |
0.95 |
97 |
HD21 |
H |
H58 |
N |
N |
N |
0 |
7.202 |
3.175 |
-1.666 |
98 |
HD24 |
H |
H59 |
N |
N |
N |
0 |
6.732 |
4.766 |
-2.311 |
99 |
HD25 |
H |
H60 |
N |
N |
N |
0 |
8.161 |
4.619 |
-1.261 |
100 |
HXT |
H |
H61 |
N |
N |
Y |
0 |
9.221 |
1.282 |
2.843 |
0EO : Chemical Bonds
Total Number of Bonds: 101
0EO : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
0EO |
1eed ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1720923079501) |
Bound ligand
|
1 |
1 |
|