BioLiP

PDB

BioLiP

PDB CCD ID:

KYJ

Number of entries in BioLiP:

Chemical formula:

C26 H20 N4 O4

InChI:

InChI=1S/C26H20N4O4/c27-25(32)18-5-3-4-17-23(31)21(34-24(17)18)14-15-8-10-16(11-9-15)26(33)28-13-12-22-29-19-6-1-2-7-20(19)30-22/h1-11,14H,12-13H2,(H2,27,32)(H,28,33)(H,29,30)/b21-14-

InChIKey:

UNPLREWLHBUEMG-STZFKDTASA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)c1cccc2C(=O)C(Oc12)=Cc3ccc(cc3)C(=O)NCCc4[nH]c5ccccc5n4
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)[nH]c(n2)CCNC(=O)c3ccc(cc3)C=C4C(=O)c5cccc(c5O4)C(=O)N
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)[nH]c(n2)CCNC(=O)c3ccc(cc3)/C=C\4/C(=O)c5cccc(c5O4)C(=O)N
CACTVS 3.385	NC(=O)c1cccc2C(=O)/C(Oc12)=C/c3ccc(cc3)C(=O)NCCc4[nH]c5ccccc5n4
ACDLabs 12.01	NC(=O)c1cccc2c1OC(C2=O)=[C@H]c5ccc(C(=O)NCCc4nc3c(cccc3)n4)cc5

Name:

(2Z)-2-[(4-{[2-(1H-benzimidazol-2-yl)ethyl]carbamoyl}phenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide

ChEMBL:

CHEMBL4515830

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).