BioLiP

PDB

BioLiP

PDB CCD ID:

A1H2H

Number of entries in BioLiP:

Chemical formula:

C9 H9 F N2 O4

InChI:

InChI=1S/C9H9FN2O4/c10-6-3-5(4-7(11)9(13)14)1-2-8(6)12(15)16/h1-3,7H,4,11H2,(H,13,14)/t7-/m0/s1

InChIKey:

RNFDTNUXJMFIMQ-ZETCQYMHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[CH](Cc1ccc(c(F)c1)[N+]([O-])=O)C(O)=O
OpenEye OEToolkits 2.0.7	c1cc(c(cc1C[C@@H](C(=O)O)N)F)[N+](=O)[O-]
OpenEye OEToolkits 2.0.7	c1cc(c(cc1CC(C(=O)O)N)F)[N+](=O)[O-]
CACTVS 3.385	N[C@@H](Cc1ccc(c(F)c1)[N+]([O-])=O)C(O)=O

Name:

(2~{S})-2-azanyl-3-(3-fluoranyl-4-nitro-phenyl)propanoic acid

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).