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BioLiP

PDB CCD ID: AI1
Number of entries in BioLiP: 10
Chemical formula: C20 H23 N O7
InChI: InChI=1S/C20H23NO7/c22-11-15-16(23)17(24)18(25)20(28-15)27-14-8-4-7-13(9-14)19(26)21-10-12-5-2-1-3-6-12/h1-9,15-18,20,22-25H,10-11H2,(H,21,26)/t15-,16+,17+,18-,20+/m1/s1
InChIKey: FSMWGHKWKYCPKE-QTVCLEQKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CNC(=O)c2cccc(c2)OC3C(C(C(C(O3)CO)O)O)O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CNC(=O)c2cccc(c2)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O
ACDLabs 10.04O=C(NCc1ccccc1)c3cc(OC2OC(C(O)C(O)C2O)CO)ccc3
CACTVS 3.341OC[C@H]1O[C@H](Oc2cccc(c2)C(=O)NCc3ccccc3)[C@H](O)[C@@H](O)[C@H]1O
CACTVS 3.341OC[CH]1O[CH](Oc2cccc(c2)C(=O)NCc3ccccc3)[CH](O)[CH](O)[CH]1O
Name:N-BENZYL-3-(ALPHA-D-GALACTOS-1-YL)-BENZAMIDE;
N-BENZYL-3-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2-YLOXY)-BENZAMIDE;
BMSC001;
3-BENZYLAMINOCARBONYLPHENYL-ALPHA-D-GALACTOSIDE;
BAPG
DrugBank: DB03446
ZINC: ZINC000006580001
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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