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BioLiP

PDB CCD ID: CR1
Number of entries in BioLiP: 1
Chemical formula: C8 H15 N O7
InChI: InChI=1S/C8H15NO7/c1-15-8(14)9-7-6(13)5(12)4(11)3(2-10)16-7/h3-7,10-13H,2H2,1H3,(H,9,14)/t3-,4-,5+,6-,7-/m1/s1
InChIKey: IZZJOGWXTFEDLL-XUUWZHRGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COC(=O)N[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0COC(=O)N[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
CACTVS 3.341COC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
ACDLabs 10.04O=C(OC)NC1OC(C(O)C(O)C1O)CO
OpenEye OEToolkits 1.5.0COC(=O)NC1C(C(C(C(O1)CO)O)O)O
Name:N-(methoxycarbonyl)-beta-D-glucopyranosylamine;
1-DEOXY-1-METHOXYCARBAMIDO-BETA-D-GLUCOPYRANOSE;
N-(methoxycarbonyl)-beta-D-glucosylamine;
N-(methoxycarbonyl)-D-glucosylamine;
N-(methoxycarbonyl)-glucosylamine
ChEMBL: CHEMBL134529
DrugBank: DB03657
ZINC: ZINC000004134468
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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