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BioLiP

PDB CCD ID: JQB
Number of entries in BioLiP: 2
Chemical formula: C18 H14 N6 O
InChI: InChI=1S/C18H14N6O/c19-9-14-16(22-23-17(14)20)12-4-3-11-5-7-24(15(11)8-12)10-13-2-1-6-21-18(13)25/h1-8H,10H2,(H,21,25)(H3,20,22,23)
InChIKey: RTLAMMYDMUSFRK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(nc1)O)Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N
CACTVS 3.385Nc1[nH]nc(c2ccc3ccn(Cc4cccnc4O)c3c2)c1C#N
Name:5-azanyl-3-[1-[(2-oxidanylpyridin-3-yl)methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
ChEMBL: CHEMBL4471268
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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