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BioLiP

PDB CCD ID: JFB
Number of entries in BioLiP: 2
Chemical formula: C18 H14 N6
InChI: InChI=1S/C18H14N6/c19-10-15-17(22-23-18(15)20)14-2-1-13-5-8-24(16(13)9-14)11-12-3-6-21-7-4-12/h1-9H,11H2,(H3,20,22,23)
InChIKey: MOYIETQNOXXROV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1[nH]nc(c2ccc3ccn(Cc4ccncc4)c3c2)c1C#N
OpenEye OEToolkits 2.0.7c1cc(cc2c1ccn2Cc3ccncc3)c4c(c([nH]n4)N)C#N
Name:5-azanyl-3-[1-(pyridin-4-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
ChEMBL: CHEMBL4576907
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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