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BioLiP Library

PDB CCD ID: 3PI
Number of entries in BioLiP: 1
Chemical formula: C17 H35 O19 P3
InChI: InChI=1S/C17H35O19P3/c1-3-5-10(18)31-7-9(33-11(19)6-4-2)8-32-39(29,30)36-17-13(21)15(34-37(23,24)25)12(20)16(14(17)22)35-38(26,27)28/h9-10,12-18,20-22H,3-8H2,1-2H3,(H,29,30)(H2,23,24,25)(H2,26,27,28)/t9-,10-,12-,13-,14-,15-,16+,17-/m1/s1
InChIKey: SEWBGVDZVBOXHU-DSHZNZJQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCC(O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)O)OP(=O)(O)O)O)OC(=O)CCC
CACTVS 3.341CCC[C@H](O)OC[C@H](CO[P@@](O)(=O)O[C@@H]1[C@H](O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCC
ACDLabs 10.04O=P(OC1C(O)C(OP(=O)(O)O)C(O)C(OP(=O)(O)OCC(OC(=O)CCC)COC(O)CCC)C1O)(O)O
OpenEye OEToolkits 1.5.0CCC[C@H](O)OC[C@H](CO[P@](=O)(O)OC1[C@@H]([C@@H](C([C@@H]([C@H]1O)OP(=O)(O)O)O)OP(=O)(O)O)O)OC(=O)CCC
CACTVS 3.341CCC[CH](O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCC
Name:(1S)-2-(1-HYDROXYBUTOXY)-1-{[(HYDROXY{[(2R,3S,5R,6S)-2,4,6-TRIHYDROXY-3,5-BIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}PHOSPHORYL)OXY]METHYL}ETHYL BUTYRATE
ZINC: ZINC000263621027
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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