BioLiP

PDB

BioLiP

PDB CCD ID:

18Z

Number of entries in BioLiP:

Chemical formula:

C18 H25 N9 O3

InChI:

InChI=1S/C18H25N9O3/c19-17(28)13-7-16(27(29)30)15(22-3-6-26-4-1-21-2-5-26)8-14(13)23-9-12-10-24-18(20)25-11-12/h7-8,10-11,21-23H,1-6,9H2,(H2,19,28)(H2,20,24,25)

InChIKey:

IDZSPROLKKFEMF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	c1c(c(cc(c1[N+](=O)[O-])NCCN2CCNCC2)NCc3cnc(nc3)N)C(=O)N
CACTVS 3.370	NC(=O)c1cc(c(NCCN2CCNCC2)cc1NCc3cnc(N)nc3)[N+]([O-])=O
ACDLabs 12.01	[O-][N+](=O)c3cc(C(=O)N)c(NCc1cnc(nc1)N)cc3NCCN2CCNCC2

Name:

2-{[(2-aminopyrimidin-5-yl)methyl]amino}-5-nitro-4-{[2-(piperazin-1-yl)ethyl]amino}benzamide

ZINC:

ZINC000095920640

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).