BioLiP

PDB

BioLiP

PDB CCD ID:

X72

Number of entries in BioLiP:

Chemical formula:

C12 H10 Cl N5 O3

InChI:

InChI=1S/C12H10ClN5O3/c13-9-2-10(17-5-7-3-15-6-16-4-7)8(12(14)19)1-11(9)18(20)21/h1-4,6,17H,5H2,(H2,14,19)

InChIKey:

LHAHDJVJZXCZNC-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	[O-][N+](=O)c2c(Cl)cc(NCc1cncnc1)c(C(=O)N)c2
OpenEye OEToolkits 1.7.0	c1c(c(cc(c1[N+](=O)[O-])Cl)NCc2cncnc2)C(=O)N
CACTVS 3.370	NC(=O)c1cc(c(Cl)cc1NCc2cncnc2)[N+]([O-])=O

Name:

4-chloro-5-nitro-2-[(pyrimidin-5-ylmethyl)amino]benzamide

ZINC:

ZINC000095920637

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).