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BioLiP Library

PDB CCD ID: 4WY
Number of entries in BioLiP: 2
Chemical formula: C10 H22 O26 P6
InChI: InChI=1S/C10H22O26P6/c11-3(1-37(13,14)15)31-5-7(33-39(19,20)21)6(32-4(12)2-38(16,17)18)9(35-41(25,26)27)10(36-42(28,29)30)8(5)34-40(22,23)24/h5-10H,1-2H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)/t5-,6+,7-,8-,9-,10-/m0/s1
InChIKey: KMLKNZLYFKMCMH-COQVWMOOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2C(C(=O)OC1C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OC(=O)CP(=O)(O)O)OP(=O)(O)O)P(=O)(O)O
OpenEye OEToolkits 1.9.2C(C(=O)O[C@@H]1[C@@H](C([C@H]([C@@H](C1OP(=O)(O)O)OC(=O)CP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)P(=O)(O)O
CACTVS 3.385O[P](O)(=O)CC(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](OC(=O)C[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
ACDLabs 12.01O=P(CC(=O)OC1C(OP(O)(O)=O)C(C(C(C1OP(O)(O)=O)OP(O)(O)=O)OP(O)(=O)O)OC(=O)CP(O)(=O)O)(O)O
CACTVS 3.385O[P](O)(=O)CC(=O)O[C@@H]1[C@@H](O[P](O)(O)=O)[C@H](OC(=O)C[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O
Name:{[(1R,3S,4S,5R,6S)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl]bis[oxy(2-oxoethane-2,1-diyl)]}bis(phosphonic acid)
ZINC: ZINC000263620655
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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