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BioLiP

PDB CCD ID: 3UJ
Number of entries in BioLiP: 1
Chemical formula: C36 H42 N6 O
InChI: InChI=1S/C36H42N6O/c1-28-27-42(34-11-4-2-9-32(28)34)22-19-40-17-20-41(21-18-40)35-12-5-3-10-33(35)30-23-29(26-37)24-31(25-30)36(43)38-13-8-16-39-14-6-7-15-39/h2-5,9-12,23-25,27H,6-8,13-22H2,1H3,(H,38,43)
InChIKey: PNYRDVBFYVDJJI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cn(CCN2CCN(CC2)c3ccccc3c4cc(cc(c4)C(=O)NCCCN5CCCC5)C#N)c6ccccc16
OpenEye OEToolkits 1.9.2Cc1cn(c2c1cccc2)CCN3CCN(CC3)c4ccccc4c5cc(cc(c5)C(=O)NCCCN6CCCC6)C#N
ACDLabs 12.01N#Cc2cc(cc(C(=O)NCCCN1CCCC1)c2)c6ccccc6N5CCN(CCn4c3ccccc3c(c4)C)CC5
Name:5-cyano-2'-{4-[2-(3-methyl-1H-indol-1-yl)ethyl]piperazin-1-yl}-N-[3-(pyrrolidin-1-yl)propyl]biphenyl-3-carboxamide
ChEMBL: CHEMBL3414623
ZINC: ZINC000231558920
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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