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BioLiP

PDB CCD ID: A1H3V
Number of entries in BioLiP: 1
Chemical formula: C8 H13 N O5
InChI: InChI=1S/C8H13NO5/c10-2-3-1-4-5(7(12)6(3)11)9-8(13)14-4/h3-7,10-12H,1-2H2,(H,9,13)/t3-,4+,5+,6-,7-/m1/s1
InChIKey: MSEYXKZOSYTDQB-VOQCIKJUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C1C(C(C(C2C1OC(=O)N2)O)O)CO
OpenEye OEToolkits 2.0.7C1[C@@H]([C@H]([C@@H]([C@@H]2[C@H]1OC(=O)N2)O)O)CO
CACTVS 3.385OC[CH]1C[CH]2OC(=O)N[CH]2[CH](O)[CH]1O
CACTVS 3.385OC[C@H]1C[C@@H]2OC(=O)N[C@@H]2[C@@H](O)[C@@H]1O
Name:(3~{a}~{R},4~{R},5~{R},6~{R},7~{a}~{S})-6-(hydroxymethyl)-4,5-bis(oxidanyl)-3~{a},4,5,6,7,7~{a}-hexahydro-3~{H}-1,3-benzoxazol-2-one;
alpha-1,2-cyclophellitol analogue

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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