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BioLiP

PDB CCD ID: 035
Number of entries in BioLiP: 2
Chemical formula: C7 H16 O10 P2
InChI: InChI=1S/C7H16O10P2/c8-7(9)6(17-19(13,14)15)4-2-1-3-5-16-18(10,11)12/h6H,1-5H2,(H,8,9)(H2,10,11,12)(H2,13,14,15)/t6-/m0/s1
InChIKey: OZYHUBGACYJJJF-LURJTMIESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0C(CCC(C(=O)O)OP(=O)(O)O)CCOP(=O)(O)O
OpenEye OEToolkits 1.7.0C(CC[C@@H](C(=O)O)OP(=O)(O)O)CCOP(=O)(O)O
CACTVS 3.370OC(=O)[C@H](CCCCCO[P](O)(O)=O)O[P](O)(O)=O
CACTVS 3.370OC(=O)[CH](CCCCCO[P](O)(O)=O)O[P](O)(O)=O
ACDLabs 12.01O=C(O)C(OP(=O)(O)O)CCCCCOP(=O)(O)O
Name:(2S)-2,7-bis(phosphonooxy)heptanoic acid
ZINC: ZINC000064746551
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).
  • 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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