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BioLiP

PDB CCD ID: OAK
Number of entries in BioLiP: 1
Chemical formula: C13 H17 N O6
InChI: InChI=1S/C13H17NO6/c15-6-8-9(16)10(17)11(18)13(20-8)14-12(19)7-4-2-1-3-5-7/h1-5,8-11,13,15-18H,6H2,(H,14,19)/t8-,9-,10+,11-,13-/m1/s1
InChIKey: SPYSOSUFGSNSMY-BZNQNGANSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(NC1OC(C(O)C(O)C1O)CO)c2ccccc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(=O)NC2C(C(C(C(O2)CO)O)O)O
CACTVS 3.341OC[CH]1O[CH](NC(=O)c2ccccc2)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
CACTVS 3.341OC[C@H]1O[C@@H](NC(=O)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
Name:N-(phenylcarbonyl)-beta-D-glucopyranosylamine;
N-(phenylcarbonyl)-beta-D-glucosylamine;
N-(phenylcarbonyl)-D-glucosylamine;
N-(phenylcarbonyl)-glucosylamine
ChEMBL: CHEMBL131967
ZINC: ZINC000003833812
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)(download the PDF file).
  • 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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