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BioLiP

PDB CCD ID: 3FG
Number of entries in BioLiP: 0
Chemical formula: C8 H9 N O4
InChI: InChI=1S/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13)/t7-/m0/s1
InChIKey: HOOWCUZPEFNHDT-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1c(cc(cc1O)O)[C@@H](C(=O)O)N
CACTVS 3.370N[CH](C(O)=O)c1cc(O)cc(O)c1
ACDLabs 12.01O=C(O)C(c1cc(O)cc(O)c1)N
OpenEye OEToolkits 1.7.0c1c(cc(cc1O)O)C(C(=O)O)N
CACTVS 3.370N[C@H](C(O)=O)c1cc(O)cc(O)c1
Name:(2S)-amino(3,5-dihydroxyphenyl)ethanoic acid
ChEMBL: CHEMBL39221
DrugBank: DB04228
ZINC: ZINC000000968043
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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