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BioLiP

PDB CCD ID: CVP
Number of entries in BioLiP: 3
Chemical formula: C26 H30 N6 O2
InChI: InChI=1S/C26H30N6O2/c33-25(23-7-3-21(4-8-23)19-32-14-12-27-13-15-32)29-17-20-5-9-24(10-6-20)31-26(34)30-18-22-2-1-11-28-16-22/h1-11,16,27H,12-15,17-19H2,(H,29,33)(H2,30,31,34)
InChIKey: UPQVXXVUUYBILK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(cnc1)CNC(=O)Nc2ccc(cc2)CNC(=O)c3ccc(cc3)CN4CCNCC4
ACDLabs 12.01c1(ccc(cc1)CNC(c3ccc(CN2CCNCC2)cc3)=O)NC(=O)NCc4cnccc4
CACTVS 3.385O=C(NCc1cccnc1)Nc2ccc(CNC(=O)c3ccc(CN4CCNCC4)cc3)cc2
Name:4-[(piperazin-1-yl)methyl]-N-{[4-({[(pyridin-3-yl)methyl]carbamoyl}amino)phenyl]methyl}benzamide
ChEMBL: CHEMBL4209227
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)(download the PDF file).
  • 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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