BioLiP

PDB

BioLiP

PDB CCD ID:

01W

Number of entries in BioLiP:

Chemical formula:

C10 H12 N4 O6

InChI:

InChI=1S/C10H12N4O6/c11-7(10(15)16)3-4-12-8-2-1-6(13(17)18)5-9(8)14(19)20/h1-2,5,7,12H,3-4,11H2,(H,15,16)/t7-/m0/s1

InChIKey:

ZSHUSDSLXWTXDN-ZETCQYMHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[CH](CCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O
OpenEye OEToolkits 2.0.7	c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])NCCC(C(=O)O)N
OpenEye OEToolkits 2.0.7	c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])NCC[C@@H](C(=O)O)N
CACTVS 3.385	N[C@@H](CCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O
ACDLabs 10.04	[O-][N+](=O)c1ccc(NCCC(C([O-])=O)[NH3+])c(c1)[N+]([O-])=O

Name:

(2S)-2-ammonio-4-[(2,4-dinitrophenyl)amino]butanoate

ZINC:

ZINC000058623792

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).