BioLiP

PDB

BioLiP

PDB CCD ID:

MY7

Number of entries in BioLiP:

Chemical formula:

C18 H14 N4 O3

InChI:

InChI=1S/C18H14N4O3/c1-10-15(11-5-3-2-4-6-11)16(23)22(21-10)18-19-13-8-7-12(17(24)25)9-14(13)20-18/h2-9,15H,1H3,(H,19,20)(H,24,25)/t15-/m0/s1

InChIKey:

IRYCJDGHIUCPHS-HNNXBMFYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC1=NN(C(=O)C1c2ccccc2)c3[nH]c4cc(ccc4n3)C(=O)O
CACTVS 3.385	CC1=NN(C(=O)[CH]1c2ccccc2)c3[nH]c4cc(ccc4n3)C(O)=O
CACTVS 3.385	CC1=NN(C(=O)[C@@H]1c2ccccc2)c3[nH]c4cc(ccc4n3)C(O)=O

Name:

2-(3-methyl-5-oxidanylidene-4-phenyl-4~{H}-pyrazol-1-yl)-3~{H}-benzimidazole-5-carboxylic acid

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).