BioLiP

PDB

BioLiP

PDB CCD ID:

22Z

Number of entries in BioLiP:

Chemical formula:

C19 H25 N5 O3

InChI:

InChI=1S/C19H25N5O3/c1-2-3-4-5-9-22-17-11-16(23-13-14-7-6-8-21-12-14)15(19(20)25)10-18(17)24(26)27/h6-8,10-12,22-23H,2-5,9,13H2,1H3,(H2,20,25)

InChIKey:

VYDLJENKOXKXDK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	CCCCCCNc1cc(c(cc1[N+](=O)[O-])C(=O)N)NCc2cccnc2
ACDLabs 12.01	[O-][N+](=O)c2c(NCCCCCC)cc(NCc1cccnc1)c(C(=O)N)c2
CACTVS 3.370	CCCCCCNc1cc(NCc2cccnc2)c(cc1[N+]([O-])=O)C(N)=O

Name:

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

ZINC:

ZINC000095921222

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).