BioLiP

PDB

BioLiP

PDB CCD ID:

CZG

Number of entries in BioLiP:

Chemical formula:

C21 H16 N4 O4 S

InChI:

InChI=1S/C21H16N4O4S/c26-20(13-30-21-23-18-11-8-15(25(27)28)12-19(18)24-21)22-14-6-9-17(10-7-14)29-16-4-2-1-3-5-16/h1-12H,13H2,(H,22,26)(H,23,24)

InChIKey:

IPZUVKDSPDAHMB-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c4(ccc3nc(SCC(Nc1ccc(cc1)Oc2ccccc2)=O)nc3c4)[N+]([O-])=O
CACTVS 3.385	[O-][N+](=O)c1ccc2[nH]c(SCC(=O)Nc3ccc(Oc4ccccc4)cc3)nc2c1
OpenEye OEToolkits 2.0.6	c1ccc(cc1)Oc2ccc(cc2)NC(=O)CSc3[nH]c4ccc(cc4n3)[N+](=O)[O-]

Name:

2-[(5-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide

ChEMBL:

CHEMBL4441783

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).