BioLiP

PDB

BioLiP

PDB CCD ID:

9ZY

Number of entries in BioLiP:

Chemical formula:

C20 H13 Cl N2 O4

InChI:

InChI=1S/C20H13ClN2O4/c1-11-9-16(24)27-19-17(11)18(12-5-3-2-4-6-12)22-23(19)13-7-8-15(21)14(10-13)20(25)26/h2-10H,1H3,(H,25,26)

InChIKey:

KSHVOJYZCBOEDY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC1=CC(=O)Oc2c1c(nn2c3ccc(c(c3)C(=O)O)Cl)c4ccccc4
CACTVS 3.385	CC1=CC(=O)Oc2n(nc(c3ccccc3)c12)c4ccc(Cl)c(c4)C(O)=O
ACDLabs 12.01	O=C(c4cc(n3c1OC(C=C(c1c(c2ccccc2)n3)C)=O)ccc4Cl)O

Name:

2-chloro-5-(4-methyl-6-oxo-3-phenylpyrano[2,3-c]pyrazol-1(6H)-yl)benzoic acid

ZINC:

ZINC000036047613

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).