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BioLiP

PDB CCD ID: GAT
Number of entries in BioLiP: 5
Chemical formula: C12 H17 N O6
InChI: InChI=1S/C12H17NO6/c13-6-1-3-7(4-2-6)18-12-11(17)10(16)9(15)8(5-14)19-12/h1-4,8-12,14-17H,5,13H2/t8-,9+,10+,11-,12+/m1/s1
InChIKey: MIAKOEWBCMPCQR-IIRVCBMXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1N)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O
CACTVS 3.341Nc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
CACTVS 3.341Nc1ccc(O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1N)OC2C(C(C(C(O2)CO)O)O)O
ACDLabs 10.04O(c1ccc(N)cc1)C2OC(C(O)C(O)C2O)CO
Name:4-aminophenyl alpha-D-galactopyranoside;
4'-AMINOPHENYL-ALPHA-D-GALACTOPYRANOSIDE;
P-AMINOPHENYL-ALPHA-D-GALACTOPYRANOSIDE;
4-aminophenyl alpha-D-galactoside;
4-aminophenyl D-galactoside;
4-aminophenyl galactoside
DrugBank: DB03242
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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