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BioLiP

PDB CCD ID: ZVZ
Number of entries in BioLiP: 2
Chemical formula: C26 H27 N5 O2
InChI: InChI=1S/C26H27N5O2/c1-28-26(32)19-33-23-9-10-24(21-7-5-20(17-27)6-8-21)22(16-23)18-30-12-14-31(15-13-30)25-4-2-3-11-29-25/h2-11,16H,12-15,18-19H2,1H3,(H,28,32)
InChIKey: MATAFJDAEJJYTE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CNC(=O)COc1ccc(c(c1)CN2CCN(CC2)c3ccccn3)c4ccc(cc4)C#N
CACTVS 3.385CNC(=O)COc1ccc(c(CN2CCN(CC2)c3ccccn3)c1)c4ccc(cc4)C#N
ACDLabs 12.01N#Cc4ccc(c1c(cc(OCC(=O)NC)cc1)CN3CCN(c2ncccc2)CC3)cc4
Name:2-[4-(4-CYANOPHENYL)-3-{[4-(PYRIDIN-2-YL)PIPERAZIN-1-YL]METHYL}PHENOXY]-N-METHYLACETAMIDE
ZINC: ZINC000095921404
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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