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BioLiP Library

PDB CCD ID: 7GK
Number of entries in BioLiP: 1
Chemical formula: C18 H17 N5
InChI: InChI=1S/C18H17N5/c19-12-14-5-6-21-18-16(14)11-17(22-18)13-1-3-15(4-2-13)23-9-7-20-8-10-23/h1-6,11,20H,7-10H2,(H,21,22)
InChIKey: NVTWXXPKCOGVMK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C1N(CCNC1)c2ccc(cc2)c4cc3c(nccc3C#N)n4
CACTVS 3.385N#Cc1ccnc2[nH]c(cc12)c3ccc(cc3)N4CCNCC4
OpenEye OEToolkits 2.0.6c1cc(ccc1c2cc3c(ccnc3[nH]2)C#N)N4CCNCC4
Name:2-[4-(piperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
ChEMBL: CHEMBL4074103
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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