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BioLiP

PDB CCD ID: 2HS
Number of entries in BioLiP: 1
Chemical formula: C16 H27 O3 P
InChI: InChI=1S/C16H27O3P/c1-3-4-5-9-12-20(17,18)19-14-15(2)13-16-10-7-6-8-11-16/h6-8,10-11,15H,3-5,9,12-14H2,1-2H3,(H,17,18)/t15-/m0/s1
InChIKey: MMTDYBZZRYOMFD-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCC[P@@](=O)(O)OC[C@@H](C)Cc1ccccc1
CACTVS 3.341CCCCCC[P@@](O)(=O)OC[C@@H](C)Cc1ccccc1
ACDLabs 10.04O=P(O)(OCC(Cc1ccccc1)C)CCCCCC
OpenEye OEToolkits 1.5.0CCCCCCP(=O)(O)OCC(C)Cc1ccccc1
CACTVS 3.341CCCCCC[P](O)(=O)OC[CH](C)Cc1ccccc1
Name:HEXYLPHOSPHONIC ACID (S)-2-METHYL-3-PHENYLPROPYL ESTER
DrugBank: DB06966
ZINC: ZINC000006273329
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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