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| Ligand ID | I4V |
| InChI | InChI=1S/C53H61N7O11/c54-23-27-71-28-25-56-48(64)43-21-24-55-45(61)19-20-47(63)60-26-6-22-53(34-60,32-37-7-2-1-3-8-37)52(70)59-44(49(65)57-33-41-10-5-4-9-40(41)31-46(62)58-43)30-36-13-17-39(18-14-36)38-15-11-35(12-16-38)29-42(50(66)67)51(68)69/h1-5,7-20,42-44H,6,21-34,54H2,(H,55,61)(H,56,64)(H,57,65)(H,58,62)(H,59,70)(H,66,67)(H,68,69)/b20-19+/t43-,44-,53-/m0/s1 |
| InChIKey | ZHNYUSCORILKFS-FCZRSVTRSA-N |
| SMILES | | Software | SMILES |
|---|
| ACDLabs 12.01 | O=C(O)C(Cc1ccc(cc1)c1ccc(cc1)CC1NC(=O)C2(CCCN(C2)C(=O)C=CC(=O)NCCC(NC(=O)Cc2ccccc2CNC1=O)C(=O)NCCOCCN)Cc1ccccc1)C(=O)O | | CACTVS 3.385 | NCCOCCNC(=O)[CH]1CCNC(=O)C=CC(=O)[N]2CCC[C](C2)(Cc3ccccc3)C(=O)N[CH](Cc4ccc(cc4)c5ccc(CC(C(O)=O)C(O)=O)cc5)C(=O)NCc6ccccc6CC(=O)N1 | | CACTVS 3.385 | NCCOCCNC(=O)[C@@H]1CCNC(=O)\C=C\C(=O)[N@@]2CCC[C@@](C2)(Cc3ccccc3)C(=O)N[C@@H](Cc4ccc(cc4)c5ccc(CC(C(O)=O)C(O)=O)cc5)C(=O)NCc6ccccc6CC(=O)N1 | | OpenEye OEToolkits 2.0.7 | c1ccc(cc1)C[C@@]23CCCN(C2)C(=O)/C=C/C(=O)NCC[C@H](NC(=O)Cc4ccccc4CNC(=O)[C@@H](NC3=O)Cc5ccc(cc5)c6ccc(cc6)CC(C(=O)O)C(=O)O)C(=O)NCCOCCN | | OpenEye OEToolkits 2.0.7 | c1ccc(cc1)CC23CCCN(C2)C(=O)C=CC(=O)NCCC(NC(=O)Cc4ccccc4CNC(=O)C(NC3=O)Cc5ccc(cc5)c6ccc(cc6)CC(C(=O)O)C(=O)O)C(=O)NCCOCCN |
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| Formula | C53 H61 N7 O11 |
| Name | [(4'-{[(4S,7S,11R,13E,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}[1,1'-biphenyl]-4-yl)methyl]propanedioic acid |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 7thd Chain A Residue 301
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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