BioLiP

PDB

BioLiP

PDB CCD ID:

A9Y

Number of entries in BioLiP:

Chemical formula:

C19 H14 N4 O3

InChI:

InChI=1S/C19H14N4O3/c1-10-15(16-11-6-2-3-7-12(11)18(25)26-16)17(24)23(22-10)19-20-13-8-4-5-9-14(13)21-19/h2-9,16,24H,1H3,(H,20,21)/t16-/m1/s1

InChIKey:

JRMYHMGBFVARON-MRXNPFEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1c(c(n(n1)c2[nH]c3ccccc3n2)O)[C@H]4c5ccccc5C(=O)O4
ACDLabs 12.01	c1c2c(ccc1)C(OC2=O)c3c(C)nn(c3O)c5nc4ccccc4n5
CACTVS 3.385	Cc1nn(c(O)c1[CH]2OC(=O)c3ccccc23)c4[nH]c5ccccc5n4
OpenEye OEToolkits 2.0.6	Cc1c(c(n(n1)c2[nH]c3ccccc3n2)O)C4c5ccccc5C(=O)O4
CACTVS 3.385	Cc1nn(c(O)c1[C@@H]2OC(=O)c3ccccc23)c4[nH]c5ccccc5n4

Name:

(3R)-3-[1-(1H-benzimidazol-2-yl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]-2-benzofuran-1(3H)-one

ZINC:

ZINC000100287280

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).