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BioLiP

PDB CCD ID: MCG
Number of entries in BioLiP: 2
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:
SoftwareSMILES
CACTVS 3.341C[C](N)(C(O)=O)c1ccc(cc1)C(O)=O
OpenEye OEToolkits 1.5.0CC(c1ccc(cc1)C(=O)O)(C(=O)O)N
CACTVS 3.341C[C@@](N)(C(O)=O)c1ccc(cc1)C(O)=O
ACDLabs 10.04O=C(O)C(N)(c1ccc(C(=O)O)cc1)C
OpenEye OEToolkits 1.5.0C[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, Peter L 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).

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