BioLiP

PDB

BioLiP

PDB CCD ID:

WGB

Number of entries in BioLiP:

Chemical formula:

C10 H13 N2 O4

InChI:

InChI=1S/C10H13N2O4/c1-11-9(10(13)14)6-7-2-4-8(5-3-7)12(15)16/h2-5,9,11H,6H2,1H3,(H,13,14)(H,15,16)/q-1/t9-/m0/s1

InChIKey:

WJFGDHYNMQDFBH-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNC(Cc1ccc(cc1)[N-](=O)O)C(=O)O
CACTVS 3.385	CN[CH](Cc1ccc(cc1)[N-](O)=O)C(O)=O
CACTVS 3.385	CN[C@@H](Cc1ccc(cc1)[N-](O)=O)C(O)=O
OpenEye OEToolkits 2.0.7	CN[C@@H](Cc1ccc(cc1)[N-](=O)O)C(=O)O

Name:

(2~{S})-2-(methylamino)-3-[4-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]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).