BioLiP

PDB

BioLiP

PDB CCD ID:

DNW

Number of entries in BioLiP:

Chemical formula:

C9 H10 N4 O6

InChI:

InChI=1S/C9H10N4O6/c10-6(9(14)15)4-11-7-2-1-5(12(16)17)3-8(7)13(18)19/h1-3,6,11H,4,10H2,(H,14,15)/t6-/m0/s1

InChIKey:

SWXVRWMORDWCRN-LURJTMIESA-N

SMILES:

Software	SMILES
CACTVS 3.370	N[C@@H](CNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O
OpenEye OEToolkits 1.7.6	c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])NCC(C(=O)O)N
CACTVS 3.370	N[CH](CNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O
ACDLabs 12.01	O=C(O)C(N)CNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O
OpenEye OEToolkits 1.7.6	c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])NC[C@@H](C(=O)O)N

Name:

3-[(2,4-dinitrophenyl)amino]-L-alanine

ZINC:

ZINC000098208806

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).