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BioLiP

PDB CCD ID: 6LA
Number of entries in BioLiP: 11
Chemical formula: C12 H19 N O8
InChI: InChI=1S/C12H19NO8/c1-5(14)13-7-8(15)9-6(20-10(7)18-3)4-19-12(2,21-9)11(16)17/h6-10,15H,4H2,1-3H3,(H,13,14)(H,16,17)/t6-,7+,8-,9-,10-,12+/m1/s1
InChIKey: KCXDWSUMIHDAQQ-KFRVFMFJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CO[C@@H]1O[C@@H]2CO[C@@](C)(O[C@H]2[C@H](O)[C@@H]1NC(C)=O)C(O)=O
OpenEye OEToolkits 2.0.4CC(=O)N[C@H]1[C@H]([C@H]2[C@@H](CO[C@](O2)(C)C(=O)O)O[C@H]1OC)O
CACTVS 3.385CO[CH]1O[CH]2CO[C](C)(O[CH]2[CH](O)[CH]1NC(C)=O)C(O)=O
ACDLabs 12.01CC(=O)NC2C(O)C1OC(C(O)=O)(C)OCC1OC2OC
OpenEye OEToolkits 2.0.4CC(=O)NC1C(C2C(COC(O2)(C)C(=O)O)OC1OC)O
Name:methyl 2-(acetylamino)-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranoside
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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