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BioLiP

PDB CCD ID: 1NT
Number of entries in BioLiP: 2
Chemical formula: C8 H18 O15 P2
InChI: InChI=1S/C8H18O15P2/c9-3(1-8(15,7(13)14)23-25(19,20)21)5(11)6(12)4(10)2-22-24(16,17)18/h3-6,9-12,15H,1-2H2,(H,13,14)(H2,16,17,18)(H2,19,20,21)/t3-,4-,5-,6-,8-/m1/s1
InChIKey: FGVVFQVXYXTAAW-HXUQBWEZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH](O)C[C](O)(O[P](O)(O)=O)C(O)=O
CACTVS 3.341O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)C[C@@](O)(O[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C(C(C(C(C(COP(=O)(O)O)O)O)O)O)C(C(=O)O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0C([C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)[C@@](C(=O)O)(O)OP(=O)(O)O
ACDLabs 10.04O=P(O)(O)OCC(O)C(O)C(O)C(O)CC(O)(OP(=O)(O)O)C(=O)O
Name:(2R,4R,5R,6R,7R)-2,4,5,6,7-PENTAHYDROXY-2,8-BIS(PHOSPHONOOXY)OCTANOIC ACID
ZINC: ZINC000034951251
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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