|
2L0 : Summary
Code
|
2L0
|
One-letter code
|
X
|
Molecule name
|
N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-L-leucinamide
|
Systematic names
|
|
Formula
|
C29 H49 N3 O6
|
Formal charge
|
0
|
Molecular weight
|
535.716 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=C(NC(CC(C)C)C(O)C(C)CO)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)CC(C)C |
SMILES
|
CACTVS |
3.370 |
CC(C)C[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1)[CH](O)[CH](C)CO |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC(C)CC(C(C(C)CO)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1 |
Canonical SMILES
|
CACTVS |
3.370 |
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@@H](O)[C@H](C)CO |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
C[C@H](CO)[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)O |
|
IUPAC InChI | InChI=1S/C29H49N3O6/c1-18(2)13-23(26(34)21(7)16-33)30-27(35)24(14-19(3)4)31-28(36)25(15-20(5)6)32-29(37)38-17-22-11-9-8-10-12-22/h8-12,18-21,23-26,33-34H,13-17H2,1-7H3,(H,30,35)(H,31,36)(H,32,37)/t21-,23+,24+,25+,26+/m1/s1 |
IUPAC InChI key | BQCZUBTUMXOONX-KAPZOZIZSA-N |
Has sub-components |
05W
|
|
wwPDB Information |
Atom count
|
87 (38 without Hydrogen)
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Polymer type
|
Bound ligand
|
Type description
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peptide-like
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Type code
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HETAIN
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Is modified
|
No
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Standard parent
|
Not Assigned
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Defined at
|
2013-11-25
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Last modified at
|
2024-09-27
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Status
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Released
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Obsoleted
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Not Assigned
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2L0 : Atoms of Molecule
Total Number of Atoms: 87
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C7 |
C |
C7 |
N |
N |
N |
0 |
-4.378 |
-0.771 |
0.486 |
2 |
O8 |
O |
O8 |
N |
N |
N |
0 |
-4.311 |
-1.282 |
1.587 |
3 |
O6 |
O |
O6 |
N |
N |
N |
0 |
-5.541 |
-0.245 |
0.058 |
4 |
C5 |
C |
C5 |
N |
N |
N |
0 |
-6.673 |
-0.323 |
0.964 |
5 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
-7.878 |
0.312 |
0.319 |
6 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
-8.122 |
1.662 |
0.49 |
7 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
-9.227 |
2.245 |
-0.102 |
8 |
C31 |
C |
C31 |
N |
Y |
N |
0 |
-8.735 |
-0.453 |
-0.449 |
9 |
C1 |
C |
C1 |
N |
Y |
N |
0 |
-10.087 |
1.478 |
-0.865 |
10 |
C32 |
C |
C32 |
N |
Y |
N |
0 |
-9.843 |
0.129 |
-1.037 |
11 |
N9 |
N |
N9 |
N |
N |
N |
0 |
-3.287 |
-0.727 |
-0.304 |
12 |
C10 |
C |
C10 |
S |
N |
N |
0 |
-1.995 |
-1.194 |
0.205 |
13 |
C15 |
C |
C15 |
N |
N |
N |
0 |
-0.884 |
-0.449 |
-0.488 |
14 |
O30 |
O |
O30 |
N |
N |
N |
0 |
-1.088 |
0.089 |
-1.556 |
15 |
C11 |
C |
C11 |
N |
N |
N |
0 |
-1.852 |
-2.693 |
-0.067 |
16 |
C12 |
C |
C12 |
N |
N |
N |
0 |
-0.566 |
-3.208 |
0.582 |
17 |
C13 |
C |
C13 |
N |
N |
N |
0 |
-0.694 |
-3.124 |
2.105 |
18 |
C14 |
C |
C14 |
N |
N |
N |
0 |
-0.334 |
-4.664 |
0.17 |
19 |
N16 |
N |
N16 |
N |
N |
N |
0 |
0.337 |
-0.381 |
0.078 |
20 |
C17 |
C |
C17 |
S |
N |
N |
0 |
1.387 |
0.432 |
-0.54 |
21 |
C22 |
C |
C22 |
N |
N |
N |
0 |
2.738 |
-0.101 |
-0.137 |
22 |
O23 |
O |
O23 |
N |
N |
N |
0 |
2.816 |
-1.065 |
0.595 |
23 |
C18 |
C |
C18 |
N |
N |
N |
0 |
1.251 |
1.882 |
-0.072 |
24 |
C19 |
C |
C19 |
N |
N |
N |
0 |
-0.067 |
2.463 |
-0.588 |
25 |
C20 |
C |
C20 |
N |
N |
N |
0 |
-0.263 |
3.869 |
-0.019 |
26 |
C21 |
C |
C21 |
N |
N |
N |
0 |
-0.031 |
2.532 |
-2.116 |
27 |
N24 |
N |
N24 |
N |
N |
N |
0 |
3.86 |
0.494 |
-0.59 |
28 |
C25 |
C |
C25 |
S |
N |
N |
0 |
5.17 |
-0.087 |
-0.288 |
29 |
C26 |
C |
C26 |
N |
N |
N |
0 |
5.537 |
-1.105 |
-1.37 |
30 |
C27 |
C |
C27 |
N |
N |
N |
0 |
6.827 |
-1.827 |
-0.975 |
31 |
C29 |
C |
C29 |
N |
N |
N |
0 |
6.577 |
-2.667 |
0.279 |
32 |
C28 |
C |
C28 |
N |
N |
N |
0 |
7.273 |
-2.739 |
-2.12 |
33 |
C33 |
C |
C33 |
S |
N |
N |
0 |
6.224 |
1.021 |
-0.252 |
34 |
C34 |
C |
C34 |
R |
N |
N |
0 |
5.833 |
2.062 |
0.799 |
35 |
C45 |
C |
C45 |
N |
N |
N |
0 |
6.912 |
3.144 |
0.871 |
36 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-6.889 |
-1.368 |
1.187 |
37 |
C35 |
C |
C35 |
N |
N |
N |
0 |
5.698 |
1.384 |
2.163 |
38 |
O40 |
O |
O40 |
N |
N |
N |
0 |
5.221 |
2.331 |
3.121 |
39 |
O43 |
O |
O43 |
N |
N |
N |
0 |
6.303 |
1.645 |
-1.535 |
40 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-6.436 |
0.204 |
1.888 |
41 |
H19 |
H |
H19 |
N |
N |
N |
0 |
-7.45 |
2.261 |
1.087 |
42 |
H20 |
H |
H20 |
N |
N |
N |
0 |
-9.419 |
3.299 |
0.033 |
43 |
H21 |
H |
H21 |
N |
N |
N |
0 |
-10.951 |
1.934 |
-1.327 |
44 |
H22 |
H |
H22 |
N |
N |
N |
0 |
-10.515 |
-0.47 |
-1.634 |
45 |
H23 |
H |
H23 |
N |
N |
N |
0 |
-8.542 |
-1.507 |
-0.586 |
46 |
H24 |
H |
H24 |
N |
N |
N |
0 |
-3.358 |
-0.386 |
-1.209 |
47 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-1.94 |
-1.013 |
1.278 |
48 |
H25 |
H |
H25 |
N |
N |
N |
0 |
-2.708 |
-3.222 |
0.352 |
49 |
H26 |
H |
H26 |
N |
N |
N |
0 |
-1.81 |
-2.865 |
-1.143 |
50 |
H27 |
H |
H27 |
N |
N |
N |
0 |
0.276 |
-2.599 |
0.254 |
51 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-1.49 |
-3.789 |
2.44 |
52 |
H5 |
H |
H5 |
N |
N |
N |
0 |
0.247 |
-3.422 |
2.566 |
53 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-0.931 |
-2.099 |
2.393 |
54 |
H28 |
H |
H28 |
N |
N |
N |
0 |
-1.177 |
-5.273 |
0.499 |
55 |
H29 |
H |
H29 |
N |
N |
N |
0 |
-0.243 |
-4.724 |
-0.914 |
56 |
H30 |
H |
H30 |
N |
N |
N |
0 |
0.582 |
-5.031 |
0.633 |
57 |
H31 |
H |
H31 |
N |
N |
N |
0 |
0.521 |
-0.871 |
0.895 |
58 |
H7 |
H |
H7 |
N |
N |
N |
0 |
1.289 |
0.389 |
-1.625 |
59 |
H32 |
H |
H32 |
N |
N |
N |
0 |
1.26 |
1.915 |
1.017 |
60 |
H33 |
H |
H33 |
N |
N |
N |
0 |
2.083 |
2.469 |
-0.461 |
61 |
H34 |
H |
H34 |
N |
N |
N |
0 |
-0.893 |
1.825 |
-0.273 |
62 |
H8 |
H |
H8 |
N |
N |
N |
0 |
0.563 |
4.507 |
-0.334 |
63 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-1.202 |
4.283 |
-0.386 |
64 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-0.289 |
3.82 |
1.07 |
65 |
H11 |
H |
H11 |
N |
N |
N |
0 |
0.795 |
3.17 |
-2.431 |
66 |
H12 |
H |
H12 |
N |
N |
N |
0 |
0.109 |
1.53 |
-2.522 |
67 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-0.97 |
2.945 |
-2.484 |
68 |
H35 |
H |
H35 |
N |
N |
N |
0 |
3.799 |
1.308 |
-1.115 |
69 |
H36 |
H |
H36 |
N |
N |
N |
0 |
5.133 |
-0.585 |
0.681 |
70 |
H14 |
H |
H14 |
N |
N |
N |
0 |
4.732 |
-1.832 |
-1.474 |
71 |
H15 |
H |
H15 |
N |
N |
N |
0 |
5.686 |
-0.589 |
-2.319 |
72 |
H37 |
H |
H37 |
N |
N |
N |
0 |
7.607 |
-1.092 |
-0.771 |
73 |
H38 |
H |
H38 |
N |
N |
N |
0 |
7.512 |
-3.126 |
0.601 |
74 |
H39 |
H |
H39 |
N |
N |
N |
0 |
6.193 |
-2.028 |
1.074 |
75 |
H40 |
H |
H40 |
N |
N |
N |
0 |
5.849 |
-3.446 |
0.055 |
76 |
H16 |
H |
H16 |
N |
N |
N |
0 |
7.45 |
-2.14 |
-3.013 |
77 |
H17 |
H |
H17 |
N |
N |
N |
0 |
8.191 |
-3.253 |
-1.838 |
78 |
H18 |
H |
H18 |
N |
N |
N |
0 |
6.493 |
-3.473 |
-2.324 |
79 |
H41 |
H |
H41 |
N |
N |
N |
0 |
7.193 |
0.593 |
0.004 |
80 |
H43 |
H |
H43 |
N |
N |
N |
0 |
4.881 |
2.517 |
0.523 |
81 |
H44 |
H |
H44 |
N |
N |
N |
0 |
7.07 |
3.568 |
-0.121 |
82 |
H45 |
H |
H45 |
N |
N |
N |
0 |
6.594 |
3.93 |
1.555 |
83 |
H46 |
H |
H46 |
N |
N |
N |
0 |
7.843 |
2.705 |
1.23 |
84 |
H47 |
H |
H47 |
N |
N |
N |
0 |
4.994 |
0.555 |
2.089 |
85 |
H48 |
H |
H48 |
N |
N |
N |
0 |
6.671 |
1.007 |
2.479 |
86 |
H49 |
H |
H49 |
N |
N |
N |
0 |
5.111 |
1.969 |
4.011 |
87 |
H42 |
H |
H42 |
N |
N |
N |
0 |
5.474 |
2.049 |
-1.828 |
2L0 : Chemical Bonds
Total Number of Bonds: 87
2L0 : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
2L0 |
4no9 |
Bound ligand
|
3 |
1 |
|