BioLiP

PDB

BioLiP

PDB CCD ID:

AEV

Number of entries in BioLiP:

Chemical formula:

C19 H12 Cl2 N4 O3

InChI:

InChI=1S/C19H12Cl2N4O3/c1-8-13(16-9-4-2-3-5-10(9)18(27)28-16)17(26)25(24-8)19-22-12-7-6-11(20)14(21)15(12)23-19/h2-7,16,24H,1H3,(H,22,23)/t16-/m1/s1

InChIKey:

IAWZUQAOMURCLV-MRXNPFEDSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1c2c(ccc1)C(OC2=O)C3=C(C)NN(C3=O)c5nc4c(c(c(cc4)Cl)Cl)n5
CACTVS 3.385	CC1=C([C@@H]2OC(=O)c3ccccc23)C(=O)N(N1)c4[nH]c5ccc(Cl)c(Cl)c5n4
OpenEye OEToolkits 2.0.6	CC1=C(C(=O)N(N1)c2[nH]c3ccc(c(c3n2)Cl)Cl)C4c5ccccc5C(=O)O4
OpenEye OEToolkits 2.0.6	CC1=C(C(=O)N(N1)c2[nH]c3ccc(c(c3n2)Cl)Cl)[C@H]4c5ccccc5C(=O)O4
CACTVS 3.385	CC1=C([CH]2OC(=O)c3ccccc23)C(=O)N(N1)c4[nH]c5ccc(Cl)c(Cl)c5n4

Name:

2-(4,5-dichloro-1H-benzimidazol-2-yl)-5-methyl-4-[(1R)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-1,2-dihydro-3H-pyrazol-3-one

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).