BioLiP

PDB

BioLiP

PDB CCD ID:

80L

Number of entries in BioLiP:

Chemical formula:

C16 H14 Cl N5 O5

InChI:

InChI=1S/C16H14ClN5O5/c17-9-6-14(22(26)27)13(18-4-3-15(23)24)7-11(9)19-8-1-2-10-12(5-8)21-16(25)20-10/h1-2,5-7,18-19H,3-4H2,(H,23,24)(H2,20,21,25)

InChIKey:

KHVDBPVTFXQMEB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)CCNc1cc(Nc2ccc3NC(=O)Nc3c2)c(Cl)cc1[N+]([O-])=O
OpenEye OEToolkits 2.0.6	c1cc2c(cc1Nc3cc(c(cc3Cl)[N+](=O)[O-])NCCC(=O)O)NC(=O)N2

Name:

3-[[4-chloranyl-2-nitro-5-[(2-oxidanylidene-1,3-dihydrobenzimidazol-5-yl)amino]phenyl]amino]propanoic acid;
N-(4-chloro-2-nitro-5-((2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)amino)phenyl)-beta-alanine

ChEMBL:

CHEMBL4085850

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).