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BioLiP Library

PDB CCD ID: 6O8
Number of entries in BioLiP: 8
Chemical formula: C19 H39 N O8 P
InChI: InChI=1S/C19H38NO8P/c1-6-8-10-12-19(22)28-17(15-25-18(21)11-9-7-2)16-27-29(23,24)26-14-13-20(3,4)5/h17H,6-16H2,1-5H3/p+1/t17-/m0/s1
InChIKey: IZTOQGOABQJQQN-KRWDZBQOSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCC(=O)O[C@@H](COC(=O)CCCC)CO[P](O)(=O)OCC[N+](C)(C)C
ACDLabs 12.01CCCCC(OCC(OC(=O)CCCCC)COP(OCC[N+](C)(C)C)(O)=O)=O
OpenEye OEToolkits 2.0.4CCCCCC(=O)O[C@@H](COC(=O)CCCC)COP(=O)(O)OCC[N+](C)(C)C
CACTVS 3.385CCCCCC(=O)O[CH](COC(=O)CCCC)CO[P](O)(=O)OCC[N+](C)(C)C
OpenEye OEToolkits 2.0.4CCCCCC(=O)OC(COC(=O)CCCC)COP(=O)(O)OCC[N+](C)(C)C
Name:(4R,7S)-4-hydroxy-N,N,N-trimethyl-4,9-dioxo-7-[(pentanoyloxy)methyl]-3,5,8-trioxa-4lambda~5~-phosphatetradecan-1-aminium
ZINC: ZINC000584904728
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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