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| Ligand ID | LA1 |
| InChI | InChI=1S/C33H36N4O3/c1-22(2)16-30-33(40)36(29(32(39)34-3)19-23-12-13-25-8-4-5-9-26(25)17-23)15-14-31(38)37(30)21-24-18-27-10-6-7-11-28(27)35-20-24/h4-13,17-18,20,22,29-30H,14-16,19,21H2,1-3H3,(H,34,39)/t29-,30-/m0/s1 |
| InChIKey | COVPLULNDBDXTN-KYJUHHDHSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 1.5.0 | CC(C)C[C@H]1C(=O)N(CCC(=O)N1Cc2cc3ccccc3nc2)[C@@H](Cc4ccc5ccccc5c4)C(=O)NC | | CACTVS 3.341 | CNC(=O)[C@H](Cc1ccc2ccccc2c1)N3CCC(=O)N(Cc4cnc5ccccc5c4)[C@@H](CC(C)C)C3=O | | ACDLabs 10.04 | O=C(NC)C(N1C(=O)C(N(C(=O)CC1)Cc2cc3ccccc3nc2)CC(C)C)Cc5cc4ccccc4cc5 | | CACTVS 3.341 | CNC(=O)[CH](Cc1ccc2ccccc2c1)N3CCC(=O)N(Cc4cnc5ccccc5c4)[CH](CC(C)C)C3=O | | OpenEye OEToolkits 1.5.0 | CC(C)CC1C(=O)N(CCC(=O)N1Cc2cc3ccccc3nc2)C(Cc4ccc5ccccc5c4)C(=O)NC |
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| Formula | C33 H36 N4 O3 |
| Name | (2R)-2-[3-ISOBUTYL-2,5-DIOXO-4-(QUINOLIN-3-YLMETHYL)-1,4-DIAZEPAN-1-YL]-N-METHYL-3-(2-NAPHTHYL)PROPANAMIDE;
(S)-2-((S)-3-ISOBUTYL-2,5-DIOXO-4-QUINOLIN-3-YLMETHYL-[1,4]DIAZEPAN-1YL)-N-METHYL-3-NAPHTALEN-2-YL-PROPIONAMIDE |
| ChEMBL | CHEMBL446435 |
| DrugBank | DB04724 |
| ZINC | ZINC000016051670
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| PDB chain | 1xuo Chain A Residue 401
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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