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BioLiP

PDB CCD ID: CRA
Number of entries in BioLiP: 2
Chemical formula: C9 H16 N2 O8
InChI: InChI=1S/C9H16N2O8/c1-18-8(17)11-9(7(10)16)6(15)5(14)4(13)3(2-12)19-9/h3-6,12-15H,2H2,1H3,(H2,10,16)(H,11,17)/t3-,4-,5+,6-,9+/m1/s1
InChIKey: ZQTAMPRAONLFQI-FMTWGGRWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COC(=O)N[C@]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C(=O)N
CACTVS 3.341COC(=O)N[C]1(O[CH](CO)[CH](O)[CH](O)[CH]1O)C(N)=O
OpenEye OEToolkits 1.5.0COC(=O)NC1(C(C(C(C(O1)CO)O)O)O)C(=O)N
CACTVS 3.341COC(=O)N[C@@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(N)=O
ACDLabs 10.04O=C(OC)NC1(OC(CO)C(O)C(O)C1O)C(=O)N
Name:1-DEOXY-1-METHOXYCARBAMIDO-BETA-D-GLUCO-2-HEPTULOPYRANOSONAMIDE
ChEMBL: CHEMBL133097
DrugBank: DB04013
ZINC: ZINC000004134471
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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