BioLiP

PDB

BioLiP

PDB CCD ID:

MCG

Number of entries in BioLiP:

Chemical formula:

C10 H11 N O4

InChI:

InChI=1S/C10H11NO4/c1-10(11,9(14)15)7-4-2-6(3-5-7)8(12)13/h2-5H,11H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1

InChIKey:

DNCAZYRLRMTVSF-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.341	C[C](N)(C(O)=O)c1ccc(cc1)C(O)=O
OpenEye OEToolkits 1.5.0	CC(c1ccc(cc1)C(=O)O)(C(=O)O)N
CACTVS 3.341	C[C@@](N)(C(O)=O)c1ccc(cc1)C(O)=O
ACDLabs 10.04	O=C(O)C(N)(c1ccc(C(=O)O)cc1)C
OpenEye OEToolkits 1.5.0	C[C@](c1ccc(cc1)C(=O)O)(C(=O)O)N

Name:

(S)-(ALPHA)-METHYL-4-CARBOXYPHENYLGLYCINE;
4-(1-AMINO-1-CARBOXY-ETHYL)-BENZOIC ACID

ChEMBL:

CHEMBL257626

DrugBank:

DB04256

ZINC:

ZINC000002559035

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).