BioLiP

PDB

BioLiP

PDB CCD ID:

2D7

Number of entries in BioLiP:

Chemical formula:

C18 H14 Cl N3 O4

InChI:

InChI=1S/C18H14ClN3O4/c1-9(23)10-2-4-11(5-3-10)21-18(26)13-8-20-22-17(13)12-6-14(19)16(25)7-15(12)24/h2-8,24-25H,1H3,(H,20,22)(H,21,26)

InChIKey:

BTTFXKUTBNGQTP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(=O)c1ccc(cc1)NC(=O)c2cn[nH]c2c3cc(c(cc3O)O)Cl
CACTVS 3.341	CC(=O)c1ccc(NC(=O)c2cn[nH]c2c3cc(Cl)c(O)cc3O)cc1
ACDLabs 10.04	O=C(c1ccc(cc1)NC(=O)c3cnnc3c2c(O)cc(O)c(Cl)c2)C

Name:

N-(4-ACETYLPHENYL)-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE

ChEMBL:

CHEMBL200469

DrugBank:

DB06956

ZINC:

ZINC000016051845

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).