BioLiP

PDB

BioLiP

PDB CCD ID:

X84

Number of entries in BioLiP:

Chemical formula:

C16 H19 N5 O4

InChI:

InChI=1S/C16H19N5O4/c17-16(23)12-7-15(21(24)25)14(19-5-2-6-22)8-13(12)20-10-11-3-1-4-18-9-11/h1,3-4,7-9,19-20,22H,2,5-6,10H2,(H2,17,23)

InChIKey:

IFKSVNMHRIABRM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	NC(=O)c1cc(c(NCCCO)cc1NCc2cccnc2)[N+]([O-])=O
ACDLabs 12.01	[O-][N+](=O)c2c(NCCCO)cc(NCc1cccnc1)c(C(=O)N)c2
OpenEye OEToolkits 1.7.0	c1cc(cnc1)CNc2cc(c(cc2C(=O)N)[N+](=O)[O-])NCCCO

Name:

4-[(3-hydroxypropyl)amino]-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide

ZINC:

ZINC000095920786

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).