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BioLiP

PDB CCD ID: HXJ
Number of entries in BioLiP: 15
Chemical formula: C21 H44 N2 O6 P
InChI: InChI=1S/C21H43N2O6P/c1-6-8-10-11-13-14-20(24)19(22-21(25)15-12-9-7-2)18-29-30(26,27)28-17-16-23(3,4)5/h13-14,19-20,24H,6-12,15-18H2,1-5H3,(H-,22,25,26,27)/p+1/b14-13+/t19-,20+/m0/s1
InChIKey: XVUOEYGVFVFEDQ-FGXJKGHSSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCC)O
CACTVS 3.385CCCCCC=C[CH](O)[CH](CO[P](O)(=O)OCC[N+](C)(C)C)NC(=O)CCCCC
ACDLabs 12.01O=P(OCC(NC(=O)CCCCC)C(O)/C=C/CCCCC)(OCC[N+](C)(C)C)O
OpenEye OEToolkits 1.9.2CCCCCC=CC(C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCC)O
CACTVS 3.385CCCCC/C=C/[C@@H](O)[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)NC(=O)CCCCC
Name:2-[[(E,2S,3R)-2-(hexanoylamino)-3-oxidanyl-dec-4-enoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium
ZINC: ZINC000029413036
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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