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BioLiP

PDB CCD ID: S70
Number of entries in BioLiP: 1
Chemical formula: C4 H10 O9 P2
InChI: InChI=1S/C4H10O9P2/c5-3(1-13-15(10,11)12)4(6)2-14(7,8)9/h3,5H,1-2H2,(H2,7,8,9)(H2,10,11,12)/t3-/m0/s1
InChIKey: ISHNYNQEXZYUQN-VKHMYHEASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C([C@@H](C(=O)CP(=O)(O)O)O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0C(C(C(=O)CP(=O)(O)O)O)OP(=O)(O)O
ACDLabs 10.04O=P(O)(O)OCC(O)C(=O)CP(=O)(O)O
CACTVS 3.341O[CH](CO[P](O)(O)=O)C(=O)C[P](O)(O)=O
CACTVS 3.341O[C@@H](CO[P](O)(O)=O)C(=O)C[P](O)(O)=O
Name:3-HYDROXY-2-OXO-4-PHOPHONOXY- BUTYL)-PHOSPHONIC ACID
ZINC: ZINC000005829467
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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