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BioLiP

PDB CCD ID: C4T
Number of entries in BioLiP: 1
Chemical formula: C23 H20 Cl N3 O2
InChI: InChI=1S/C23H20ClN3O2/c1-27(14-16-7-9-17(24)10-8-16)23(29)19-12-18-20(11-15-5-3-2-4-6-15)25-26-21(18)13-22(19)28/h2-10,12-13,28H,11,14H2,1H3,(H,25,26)
InChIKey: CPMQCYVAAOTGPW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(Cc1ccc(Cl)cc1)C(=O)c2cc3c(Cc4ccccc4)n[nH]c3cc2O
OpenEye OEToolkits 2.0.6CN(Cc1ccc(cc1)Cl)C(=O)c2cc3c(cc2O)[nH]nc3Cc4ccccc4
Name:~{N}-[(4-chlorophenyl)methyl]-~{N}-methyl-6-oxidanyl-3-(phenylmethyl)-1~{H}-indazole-5-carboxamide
ChEMBL: CHEMBL2042857
ZINC: ZINC000084706875

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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