BioLiP

PDB

BioLiP

PDB CCD ID:

XZK

Number of entries in BioLiP:

Chemical formula:

C14 H10 Cl N3 O4

InChI:

InChI=1S/C14H10ClN3O4/c15-12-6-5-10(18(21)22)7-11(12)14(20)17-9-3-1-8(2-4-9)13(16)19/h1-7H,(H2,16,19)(H,17,20)

InChIKey:

KKGNLIYEFKWUEM-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(Nc1ccc(cc1)C(N)=O)c1cc(ccc1Cl)[N+]([O-])=O
OpenEye OEToolkits 2.0.7	c1cc(ccc1C(=O)N)NC(=O)c2cc(ccc2Cl)[N+](=O)[O-]
CACTVS 3.385	NC(=O)c1ccc(NC(=O)c2cc(ccc2Cl)[N+]([O-])=O)cc1

Name:

N-(4-carbamoylphenyl)-2-chloro-5-nitrobenzamide

ZINC:

ZINC000005672437

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).