|
0GH : Summary
Code
|
0GH
|
One-letter code
|
X
|
Molecule name
|
N-[(2S)-1-({(2S,3R)-3-hydroxy-1-[(2-methylpropyl)amino]-1-oxobutan-2-yl}amino)-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
|
Systematic names
|
|
Formula
|
C35 H47 N5 O6 S
|
Formal charge
|
0
|
Molecular weight
|
665.843 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=S(=O)(N(c1cc(cc(c1)C(=O)NC(Cc2ccccc2)CNC(C(=O)NCC(C)C)C(O)C)C(=O)NC(c3ccccc3)C)C)C |
SMILES
|
CACTVS |
3.370 |
CC(C)CNC(=O)[CH](NC[CH](Cc1ccccc1)NC(=O)c2cc(cc(c2)C(=O)N[CH](C)c3ccccc3)N(C)[S](C)(=O)=O)[CH](C)O |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC(C)CNC(=O)C(C(C)O)NCC(Cc1ccccc1)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)NC(C)c3ccccc3 |
Canonical SMILES
|
CACTVS |
3.370 |
CC(C)CNC(=O)[C@@H](NC[C@H](Cc1ccccc1)NC(=O)c2cc(cc(c2)C(=O)N[C@H](C)c3ccccc3)N(C)[S](C)(=O)=O)[C@@H](C)O |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
C[C@H](c1ccccc1)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)N[C@@H](Cc3ccccc3)CN[C@@H]([C@@H](C)O)C(=O)NCC(C)C |
|
IUPAC InChI | InChI=1S/C35H47N5O6S/c1-23(2)21-37-35(44)32(25(4)41)36-22-30(17-26-13-9-7-10-14-26)39-34(43)29-18-28(19-31(20-29)40(5)47(6,45)46)33(42)38-24(3)27-15-11-8-12-16-27/h7-16,18-20,23-25,30,32,36,41H,17,21-22H2,1-6H3,(H,37,44)(H,38,42)(H,39,43)/t24-,25-,30+,32+/m1/s1 |
IUPAC InChI key | UZFAOTIMARRSKT-TYUOOWEOSA-N |
|
wwPDB Information |
Atom count
|
94 (47 without Hydrogen)
|
Polymer type
|
Bound ligand
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Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2012-08-10
|
Last modified at
|
2012-10-05
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|
|
0GH : Atoms of Molecule
Total Number of Atoms: 94
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
CBK |
C |
CBK |
N |
N |
N |
0 |
9.055 |
1.037 |
-3.734 |
2 |
CBL |
C |
CBL |
N |
N |
N |
0 |
8.385 |
1.01 |
-2.358 |
3 |
CBM |
C |
CBM |
N |
N |
N |
0 |
8.824 |
2.234 |
-1.553 |
4 |
CBN |
C |
CBN |
N |
N |
N |
0 |
6.865 |
1.031 |
-2.531 |
5 |
NBO |
N |
NBO |
N |
N |
N |
0 |
6.223 |
0.884 |
-1.222 |
6 |
CBP |
C |
CBP |
N |
N |
N |
0 |
4.878 |
0.875 |
-1.129 |
7 |
OBV |
O |
OBV |
N |
N |
N |
0 |
4.2 |
1.082 |
-2.113 |
8 |
CBG |
C |
CBG |
S |
N |
N |
0 |
4.217 |
0.608 |
0.199 |
9 |
CBH |
C |
CBH |
R |
N |
N |
0 |
4.14 |
-0.902 |
0.435 |
10 |
CBJ |
C |
CBJ |
N |
N |
N |
0 |
3.278 |
-1.545 |
-0.653 |
11 |
OBI |
O |
OBI |
N |
N |
N |
0 |
5.455 |
-1.459 |
0.392 |
12 |
NBF |
N |
NBF |
N |
N |
N |
0 |
2.861 |
1.173 |
0.193 |
13 |
CAX |
C |
CAX |
N |
N |
N |
0 |
2.579 |
1.877 |
1.451 |
14 |
CAW |
C |
CAW |
S |
N |
N |
0 |
1.215 |
2.563 |
1.357 |
15 |
CAY |
C |
CAY |
N |
N |
N |
0 |
0.866 |
3.192 |
2.707 |
16 |
CAZ |
C |
CAZ |
N |
Y |
N |
0 |
-0.418 |
3.971 |
2.581 |
17 |
CBA |
C |
CBA |
N |
Y |
N |
0 |
-0.384 |
5.306 |
2.223 |
18 |
CBB |
C |
CBB |
N |
Y |
N |
0 |
-1.562 |
6.02 |
2.108 |
19 |
CBC |
C |
CBC |
N |
Y |
N |
0 |
-2.773 |
5.4 |
2.35 |
20 |
CBD |
C |
CBD |
N |
Y |
N |
0 |
-2.807 |
4.065 |
2.707 |
21 |
CBE |
C |
CBE |
N |
Y |
N |
0 |
-1.63 |
3.349 |
2.819 |
22 |
NAV |
N |
NAV |
N |
N |
N |
0 |
0.195 |
1.574 |
1.0 |
23 |
CAT |
C |
CAT |
N |
N |
N |
0 |
-0.936 |
1.966 |
0.38 |
24 |
OAU |
O |
OAU |
N |
N |
N |
0 |
-1.109 |
3.139 |
0.116 |
25 |
CAP |
C |
CAP |
N |
Y |
N |
0 |
-1.965 |
0.967 |
0.02 |
26 |
CAQ |
C |
CAQ |
N |
Y |
N |
0 |
-1.77 |
-0.377 |
0.327 |
27 |
CAO |
C |
CAO |
N |
Y |
N |
0 |
-3.137 |
1.372 |
-0.623 |
28 |
CAN |
C |
CAN |
N |
Y |
N |
0 |
-4.103 |
0.436 |
-0.96 |
29 |
NAE |
N |
NAE |
N |
N |
N |
0 |
-5.275 |
0.844 |
-1.603 |
30 |
CBT |
C |
CBT |
N |
N |
N |
0 |
-5.755 |
2.219 |
-1.446 |
31 |
SAB |
S |
SAB |
N |
N |
N |
0 |
-6.12 |
-0.226 |
-2.543 |
32 |
OAC |
O |
OAC |
N |
N |
N |
0 |
-6.808 |
0.595 |
-3.477 |
33 |
OAD |
O |
OAD |
N |
N |
N |
0 |
-5.142 |
-1.163 |
-2.973 |
34 |
CAA |
C |
CAA |
N |
N |
N |
0 |
-7.29 |
-1.007 |
-1.398 |
35 |
CAS |
C |
CAS |
N |
Y |
N |
0 |
-3.909 |
-0.905 |
-0.661 |
36 |
CAR |
C |
CAR |
N |
Y |
N |
0 |
-2.743 |
-1.315 |
-0.014 |
37 |
CAL |
C |
CAL |
N |
N |
N |
0 |
-2.54 |
-2.744 |
0.31 |
38 |
OAM |
O |
OAM |
N |
N |
N |
0 |
-3.388 |
-3.561 |
0.013 |
39 |
NBQ |
N |
NBQ |
N |
N |
N |
0 |
-1.413 |
-3.139 |
0.936 |
40 |
CBR |
C |
CBR |
R |
N |
N |
0 |
-1.212 |
-4.554 |
1.257 |
41 |
CBS |
C |
CBS |
N |
N |
N |
0 |
-1.89 |
-4.876 |
2.59 |
42 |
CAI |
C |
CAI |
N |
Y |
N |
0 |
0.264 |
-4.84 |
1.362 |
43 |
CAH |
C |
CAH |
N |
Y |
N |
0 |
0.778 |
-6.017 |
0.851 |
44 |
CAG |
C |
CAG |
N |
Y |
N |
0 |
2.132 |
-6.28 |
0.948 |
45 |
CAF |
C |
CAF |
N |
Y |
N |
0 |
2.971 |
-5.366 |
1.556 |
46 |
CAK |
C |
CAK |
N |
Y |
N |
0 |
2.457 |
-4.189 |
2.068 |
47 |
CAJ |
C |
CAJ |
N |
Y |
N |
0 |
1.105 |
-3.924 |
1.966 |
48 |
H1 |
H |
H1 |
N |
N |
N |
0 |
10.138 |
1.023 |
-3.611 |
49 |
H2 |
H |
H2 |
N |
N |
N |
0 |
8.742 |
0.165 |
-4.308 |
50 |
H3 |
H |
H3 |
N |
N |
N |
0 |
8.762 |
1.944 |
-4.263 |
51 |
H4 |
H |
H4 |
N |
N |
N |
0 |
8.678 |
0.103 |
-1.83 |
52 |
H5 |
H |
H5 |
N |
N |
N |
0 |
8.346 |
2.215 |
-0.573 |
53 |
H6 |
H |
H6 |
N |
N |
N |
0 |
9.907 |
2.22 |
-1.43 |
54 |
H7 |
H |
H7 |
N |
N |
N |
0 |
8.53 |
3.141 |
-2.082 |
55 |
H8 |
H |
H8 |
N |
N |
N |
0 |
6.563 |
1.977 |
-2.98 |
56 |
H9 |
H |
H9 |
N |
N |
N |
0 |
6.561 |
0.208 |
-3.179 |
57 |
H10 |
H |
H10 |
N |
N |
N |
0 |
6.765 |
0.794 |
-0.423 |
58 |
H11 |
H |
H11 |
N |
N |
N |
0 |
4.8 |
1.071 |
0.995 |
59 |
H12 |
H |
H12 |
N |
N |
N |
0 |
3.696 |
-1.095 |
1.412 |
60 |
H13 |
H |
H13 |
N |
N |
N |
0 |
3.669 |
-1.275 |
-1.634 |
61 |
H14 |
H |
H14 |
N |
N |
N |
0 |
3.298 |
-2.629 |
-0.539 |
62 |
H15 |
H |
H15 |
N |
N |
N |
0 |
2.251 |
-1.19 |
-0.561 |
63 |
H16 |
H |
H16 |
N |
N |
N |
0 |
6.034 |
-1.157 |
1.105 |
64 |
H17 |
H |
H17 |
N |
N |
N |
0 |
2.172 |
0.457 |
0.018 |
65 |
H19 |
H |
H19 |
N |
N |
N |
0 |
2.571 |
1.163 |
2.274 |
66 |
H20 |
H |
H20 |
N |
N |
N |
0 |
3.351 |
2.626 |
1.628 |
67 |
H21 |
H |
H21 |
N |
N |
N |
0 |
1.251 |
3.34 |
0.592 |
68 |
H22 |
H |
H22 |
N |
N |
N |
0 |
0.743 |
2.407 |
3.453 |
69 |
H23 |
H |
H23 |
N |
N |
N |
0 |
1.669 |
3.862 |
3.014 |
70 |
H24 |
H |
H24 |
N |
N |
N |
0 |
0.562 |
5.791 |
2.034 |
71 |
H25 |
H |
H25 |
N |
N |
N |
0 |
-1.536 |
7.063 |
1.829 |
72 |
H26 |
H |
H26 |
N |
N |
N |
0 |
-3.694 |
5.959 |
2.261 |
73 |
H27 |
H |
H27 |
N |
N |
N |
0 |
-3.753 |
3.58 |
2.897 |
74 |
H28 |
H |
H28 |
N |
N |
N |
0 |
-1.656 |
2.306 |
3.094 |
75 |
H29 |
H |
H29 |
N |
N |
N |
0 |
0.333 |
0.637 |
1.211 |
76 |
H30 |
H |
H30 |
N |
N |
N |
0 |
-0.867 |
-0.693 |
0.828 |
77 |
H31 |
H |
H31 |
N |
N |
N |
0 |
-3.29 |
2.415 |
-0.857 |
78 |
H32 |
H |
H32 |
N |
N |
N |
0 |
-5.325 |
2.846 |
-2.227 |
79 |
H33 |
H |
H33 |
N |
N |
N |
0 |
-6.843 |
2.236 |
-1.525 |
80 |
H34 |
H |
H34 |
N |
N |
N |
0 |
-5.457 |
2.599 |
-0.469 |
81 |
H35 |
H |
H35 |
N |
N |
N |
0 |
-7.939 |
-0.245 |
-0.966 |
82 |
H36 |
H |
H36 |
N |
N |
N |
0 |
-7.896 |
-1.735 |
-1.938 |
83 |
H37 |
H |
H37 |
N |
N |
N |
0 |
-6.74 |
-1.51 |
-0.603 |
84 |
H38 |
H |
H38 |
N |
N |
N |
0 |
-4.663 |
-1.632 |
-0.925 |
85 |
H39 |
H |
H39 |
N |
N |
N |
0 |
-0.736 |
-2.487 |
1.173 |
86 |
H40 |
H |
H40 |
N |
N |
N |
0 |
-1.646 |
-5.171 |
0.47 |
87 |
H41 |
H |
H41 |
N |
N |
N |
0 |
-1.456 |
-4.26 |
3.377 |
88 |
H42 |
H |
H42 |
N |
N |
N |
0 |
-2.957 |
-4.669 |
2.514 |
89 |
H43 |
H |
H43 |
N |
N |
N |
0 |
-1.74 |
-5.929 |
2.829 |
90 |
H44 |
H |
H44 |
N |
N |
N |
0 |
0.122 |
-6.731 |
0.375 |
91 |
H45 |
H |
H45 |
N |
N |
N |
0 |
2.533 |
-7.199 |
0.548 |
92 |
H46 |
H |
H46 |
N |
N |
N |
0 |
4.029 |
-5.571 |
1.633 |
93 |
H47 |
H |
H47 |
N |
N |
N |
0 |
3.113 |
-3.475 |
2.544 |
94 |
H48 |
H |
H48 |
N |
N |
N |
0 |
0.703 |
-3.004 |
2.366 |
0GH : Chemical Bonds
Total Number of Bonds: 96
0GH : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
0GH |
4gid |
Bound ligand
|
4 |
1 |
|