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BioLiP

PDB CCD ID: GLS
Number of entries in BioLiP: 2
Chemical formula: C8 H12 N2 O7
InChI: InChI=1S/C8H12N2O7/c11-1-2-3(12)4(13)5(14)8(17-2)6(15)9-7(16)10-8/h2-5,11-14H,1H2,(H2,9,10,15,16)/t2-,3-,4+,5-,8+/m1/s1
InChIKey: QRXBDPYWCAAAAI-WWHASAIZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@H]([C@]2(O1)C(=O)NC(=O)N2)O)O)O)O
OpenEye OEToolkits 1.5.0C(C1C(C(C(C2(O1)C(=O)NC(=O)N2)O)O)O)O
CACTVS 3.341OC[CH]1O[C]2(NC(=O)NC2=O)[CH](O)[CH](O)[CH]1O
CACTVS 3.341OC[C@H]1O[C@@]2(NC(=O)NC2=O)[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 10.04O=C2NC(=O)NC21OC(C(O)C(O)C1O)CO
Name:BETA-D-GLUCOPYRANOSE SPIROHYDANTOIN
ChEMBL: CHEMBL510975
ZINC: ZINC000003833817
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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