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BioLiP

PDB CCD ID: MPC
Number of entries in BioLiP: 1
Chemical formula: C16 H33 O3 P
InChI: InChI=1S/C16H33O3P/c1-5-6-7-8-11-20(17,18)19-16-12-14(4)9-10-15(16)13(2)3/h13-16H,5-12H2,1-4H3,(H,17,18)/t14-,15+,16-/m0/s1
InChIKey: WAVIZOVSJOXCKT-XHSDSOJGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCP(=O)(O)OC1CC(CCC1C(C)C)C
CACTVS 3.341CCCCCC[P@@](O)(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C
CACTVS 3.341CCCCCC[P](O)(=O)O[CH]1C[CH](C)CC[CH]1C(C)C
ACDLabs 10.04O=P(OC1CC(CCC1C(C)C)C)(O)CCCCCC
OpenEye OEToolkits 1.5.0CCCCCC[P@](=O)(O)O[C@H]1C[C@H](CC[C@@H]1C(C)C)C
Name:(1S)-MENTHYL HEXYL PHOSPHONATE GROUP
DrugBank: DB08201
ZINC: ZINC000005973164
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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