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Summary Geometry Related PDB entries

65I

Summary

Name:	(9R,12R)-15-amino-12-hydroxy-6,12-dioxo-7,11,13-trioxa-12lambda~5~-phosphapentadecan-9-yl undecanoate
Formula:	C22 H44 N O8 P
Formal charge:	0
Formula weight:	481.56 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(9R,12R)-15-amino-12-hydroxy-6,12-dioxo-7,11,13-trioxa-12lambda~5~-phosphapentadecan-9-yl undecanoate
OpenEye OEToolkits	2.0.7	[(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-hexanoyloxy-propan-2-yl] undecanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	NCCOP(OCC(COC(=O)CCCCC)OC(=O)CCCCCCCCCC)(O)=O
InChI	InChI	1.03	InChI=1S/C22H44NO8P/c1-3-5-7-8-9-10-11-13-15-22(25)31-20(18-28-21(24)14-12-6-4-2)19-30-32(26,27)29-17-16-23/h20H,3-19,23H2,1-2H3,(H,26,27)/t20-/m1/s1
InChIKey	InChI	1.03	WTEUZJKVOKXZKR-HXUWFJFHSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC)CO[P](O)(=O)OCCN
SMILES	CACTVS	3.385	CCCCCCCCCCC(=O)O[CH](COC(=O)CCCCC)CO[P](O)(=O)OCCN
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC)COP(=O)(O)OCCN
SMILES	OpenEye OEToolkits	2.0.7	CCCCCCCCCCC(=O)OC(COC(=O)CCCCC)COP(=O)(O)OCCN

222415

數據於2024-07-10公開中

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