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BioLiP Library

PDB CCD ID: D5V
Number of entries in BioLiP: 1
Chemical formula: C12 H15 N O3 S
InChI: InChI=1S/C12H15NO3S/c13-9-8-6-15-12(16-8)11(10(9)14)17-7-4-2-1-3-5-7/h1-5,8-12,14H,6,13H2/t8-,9-,10+,11-,12-/m1/s1
InChIKey: OFCUYBHPAYPQJR-RMPHRYRLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)SC2C(C(C3COC2O3)N)O
OpenEye OEToolkits 2.0.6c1ccc(cc1)S[C@@H]2[C@H]([C@@H]([C@H]3CO[C@@H]2O3)N)O
CACTVS 3.385N[CH]1[CH]2CO[CH](O2)[CH](Sc3ccccc3)[CH]1O
ACDLabs 12.01c1ccccc1SC2C(C(N)C3OC2OC3)O
CACTVS 3.385N[C@@H]1[C@H]2CO[C@H](O2)[C@H](Sc3ccccc3)[C@H]1O
Name:(1S,2S,3S,4R,5R)-2-amino-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
ZINC: ZINC000012483342
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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