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BioLiP

PDB CCD ID: BMB
Number of entries in BioLiP: 4
Chemical formula: C37 H47 N5 O3
InChI: InChI=1S/C37H47N5O3/c1-3-31(38-2)35(43)41-34-29(23-24-39-25-26-13-7-4-8-14-26)19-20-30-21-22-32(42(30)37(34)45)36(44)40-33(27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-18,29-34,38-39H,3,19-25H2,1-2H3,(H,40,44)(H,41,43)/t29-,30+,31+,32+,34+/m1/s1
InChIKey: NVNDSZWHCFDEAR-UCDLYESDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC[C@@H](C(=O)N[C@H]1[C@H](CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4)CCNCc5ccccc5)NC
CACTVS 3.370CC[CH](NC)C(=O)N[CH]1[CH](CCNCc2ccccc2)CC[CH]3CC[CH](N3C1=O)C(=O)NC(c4ccccc4)c5ccccc5
OpenEye OEToolkits 1.7.0CCC(C(=O)NC1C(CCC2CCC(N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4)CCNCc5ccccc5)NC
CACTVS 3.370CC[C@H](NC)C(=O)N[C@H]1[C@@H](CCNCc2ccccc2)CC[C@H]3CC[C@H](N3C1=O)C(=O)NC(c4ccccc4)c5ccccc5
ACDLabs 12.01O=C(NC(c1ccccc1)c2ccccc2)C4N3C(=O)C(NC(=O)C(NC)CC)C(CCC3CC4)CCNCc5ccccc5
Name:(3S,6S,7R,9aS)-7-[2-(benzylamino)ethyl]-N-(diphenylmethyl)-6-{[(2S)-2-(methylamino)butanoyl]amino}-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide
ChEMBL: CHEMBL575256
ZINC: ZINC000049695594
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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