BioLiP

PDB

BioLiP

PDB CCD ID:

X86

Number of entries in BioLiP:

Chemical formula:

C17 H21 N5 O4

InChI:

InChI=1S/C17H21N5O4/c1-26-7-3-6-20-15-9-14(21-11-12-4-2-5-19-10-12)13(17(18)23)8-16(15)22(24)25/h2,4-5,8-10,20-21H,3,6-7,11H2,1H3,(H2,18,23)

InChIKey:

IRKLIGPGIXNXTP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	COCCCNc1cc(c(cc1[N+](=O)[O-])C(=O)N)NCc2cccnc2
ACDLabs 12.01	[O-][N+](=O)c2c(NCCCOC)cc(NCc1cccnc1)c(C(=O)N)c2
CACTVS 3.370	COCCCNc1cc(NCc2cccnc2)c(cc1[N+]([O-])=O)C(N)=O

Name:

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

ZINC:

ZINC000095921343

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).