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BioLiP

PDB CCD ID: 419
Number of entries in BioLiP: 2
Chemical formula: C31 H42 N4 O3
InChI: InChI=1S/C31H42N4O3/c1-20(32-5)28(36)34-27(31(2,3)4)30(38)35-19-18-23-16-17-24(26(23)35)33-29(37)25(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-15,20,23-27,32H,16-19H2,1-5H3,(H,33,37)(H,34,36)/t20-,23+,24-,26-,27+/m0/s1
InChIKey: BGWQMUKSEXDJIL-PCVPZPMISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C(=O)NC(C(=O)N1CCC2C1C(CC2)NC(=O)C(c3ccccc3)c4ccccc4)C(C)(C)C)NC
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@H](CC2)NC(=O)C(c3ccccc3)c4ccccc4)C(C)(C)C)NC
CACTVS 3.341CN[CH](C)C(=O)N[CH](C(=O)N1CC[CH]2CC[CH](NC(=O)C(c3ccccc3)c4ccccc4)[CH]12)C(C)(C)C
CACTVS 3.341CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)C(c3ccccc3)c4ccccc4)[C@@H]12)C(C)(C)C
ACDLabs 10.04O=C(NC(C(=O)N4C3C(NC(=O)C(c1ccccc1)c2ccccc2)CCC3CC4)C(C)(C)C)C(NC)C
Name:N-[(3aR,6S,6aS)-1-(N-methyl-L-alanyl-3-methyl-L-valyl)octahydrocyclopenta[b]pyrrol-6-yl]-2,2-diphenylacetamide
ChEMBL: CHEMBL479725
ZINC: ZINC000043203968
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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