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BioLiP

PDB CCD ID: G5M
Number of entries in BioLiP: 1
Chemical formula: C13 H22 N2 O10 S
InChI: InChI=1S/C13H22N2O10S/c14-4(3-26)11(21)15-8-10(20)9(19)6(2-16)25-13(8)24-5(12(22)23)1-7(17)18/h4-6,8-10,13,16,19-20,26H,1-3,14H2,(H,15,21)(H,17,18)(H,22,23)/t4-,5-,6+,8+,9+,10+,13-/m0/s1
InChIKey: UHNHELGKNQMNGF-AOQKXWSCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[C@@H](CS)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H](CC(O)=O)C(O)=O
ACDLabs 12.01C(NC1C(OC(CC(O)=O)C(O)=O)OC(C(O)C1O)CO)(C(CS)N)=O
OpenEye OEToolkits 2.0.6C(C1C(C(C(C(O1)OC(CC(=O)O)C(=O)O)NC(=O)C(CS)N)O)O)O
CACTVS 3.385N[CH](CS)C(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH](CC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CS)N)O)O)O
Name:(2S)-2-{[2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranosyl]oxy}butanedioic acid
ZINC: ZINC000064634061
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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