BioLiP

PDB

BioLiP

PDB CCD ID:

PRQ

Number of entries in BioLiP:

Chemical formula:

C9 H10 N2 O4

InChI:

InChI=1S/C9H10N2O4/c10-7(5-9(12)13)6-3-1-2-4-8(6)11(14)15/h1-4,7H,5,10H2,(H,12,13)/t7-/m0/s1

InChIKey:

XXBOYULKNZTOMN-ZETCQYMHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(c(c1)C(CC(=O)O)N)[N+](=O)[O-]
OpenEye OEToolkits 1.5.0	c1ccc(c(c1)[C@H](CC(=O)O)N)[N+](=O)[O-]
CACTVS 3.341	N[C@@H](CC(O)=O)c1ccccc1[N+]([O-])=O
CACTVS 3.341	N[CH](CC(O)=O)c1ccccc1[N+]([O-])=O
ACDLabs 10.04	[O-][N+](=O)c1ccccc1C(N)CC(=O)O

Name:

(3S)-3-amino-3-(2-nitrophenyl)propanoic acid

ZINC:

ZINC000000161426

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).