BioLiP

PDB

BioLiP

PDB CCD ID:

A1D47

Number of entries in BioLiP:

Chemical formula:

C21 H19 N3 O3

InChI:

InChI=1S/C21H19N3O3/c25-21-15(10-13-4-5-16-18(11-13)23-12-22-16)20-17(24-21)2-1-3-19(20)27-14-6-8-26-9-7-14/h1-5,10-12,14H,6-9H2,(H,22,23)(H,24,25)/b15-10-

InChIKey:

MLNIWJTYHTVNRA-GDNBJRDFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(c(c1)OC3CCOCC3)C(=Cc4ccc5c(c4)nc[nH]5)C(=O)N2
CACTVS 3.385	O=C\1Nc2cccc(OC3CCOCC3)c2C\1=C/c4ccc5[nH]cnc5c4
OpenEye OEToolkits 2.0.7	c1cc2c(c(c1)OC3CCOCC3)/C(=C/c4ccc5c(c4)nc[nH]5)/C(=O)N2
CACTVS 3.385	O=C1Nc2cccc(OC3CCOCC3)c2C1=Cc4ccc5[nH]cnc5c4

Name:

(3~{Z})-3-(1~{H}-benzimidazol-5-ylmethylidene)-4-(oxan-4-yloxy)-1~{H}-indol-2-one;
(Z)-3-((1H-benzo[d]imidazol-5-yl)methylene)-4-((tetrahydro-2H-pyran-4-yl)oxy)indolin-2-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).