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BioLiP Library

PDB CCD ID: O1H
Number of entries in BioLiP: 2
Chemical formula: C24 H15 Cl N8
InChI: InChI=1S/C24H15ClN8/c25-20-9-18(22-7-8-28-32(22)14-16-3-1-15(12-26)2-4-16)10-23-24(20)30-31-33(23)19-6-5-17-13-27-29-21(17)11-19/h1-11,13H,14H2,(H,27,29)
InChIKey: WHTYOOSKWPNGMT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1cc(cc2n(nnc12)c3ccc4cn[nH]c4c3)c5ccnn5Cc6ccc(cc6)C#N
OpenEye OEToolkits 2.0.7c1cc(ccc1Cn2c(ccn2)c3cc4c(c(c3)Cl)nnn4c5ccc6cn[nH]c6c5)C#N
Name:4-[[5-[7-chloranyl-3-(1~{H}-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzenecarbonitrile
ChEMBL: CHEMBL4467828
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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