BioLiP

PDB

BioLiP

PDB CCD ID:

C4T

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.385	CN(Cc1ccc(Cl)cc1)C(=O)c2cc3c(Cc4ccccc4)n[nH]c3cc2O
OpenEye OEToolkits 2.0.6	CN(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, Lydia 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).