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BioLiP

PDB CCD ID: 3X7
Number of entries in BioLiP: 1
Chemical formula: C23 H21 N5
InChI: InChI=1S/C23H21N5/c24-12-19-11-20-21-10-18(13-26-23(21)27-22(20)14-25-19)17-6-4-16(5-7-17)15-28-8-2-1-3-9-28/h4-7,10-11,13-14H,1-3,8-9,15H2,(H,26,27)
InChIKey: PPYHOOZGDDPLKM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N#Cc5ncc2c(c1cc(cnc1n2)c3ccc(cc3)CN4CCCCC4)c5
CACTVS 3.385N#Cc1cc2c([nH]c3ncc(cc23)c4ccc(CN5CCCCC5)cc4)cn1
OpenEye OEToolkits 1.7.6c1cc(ccc1CN2CCCCC2)c3cc4c5cc(ncc5[nH]c4nc3)C#N
Name:3-[4-(piperidin-1-ylmethyl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile
ChEMBL: CHEMBL3582201
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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