BioLiP

PDB

BioLiP

PDB CCD ID:

NV6

Number of entries in BioLiP:

Chemical formula:

C10 H12 N2 O4

InChI:

InChI=1S/C10H12N2O4/c11-10(16)12-8(9(14)15)5-6-1-3-7(13)4-2-6/h1-4,8,13H,5H2,(H,14,15)(H3,11,12,16)/t8-/m0/s1

InChIKey:

PNLKYZVGQWCHBH-QMMMGPOBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)N[CH](Cc1ccc(O)cc1)C(O)=O
OpenEye OEToolkits 3.1.0.0	c1cc(ccc1C[C@@H](C(=O)O)NC(=O)N)O
CACTVS 3.385	NC(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
OpenEye OEToolkits 3.1.0.0	c1cc(ccc1CC(C(=O)O)NC(=O)N)O

Name:

(2~{S})-2-(aminocarbonylamino)-3-(4-hydroxyphenyl)propanoic acid

ZINC:

ZINC000000409842

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).