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Summary Geometry Related PDB entries

6IY

Summary

Name:	(10R,13S)-16-amino-13-hydroxy-7,13-dioxo-8,12,14-trioxa-13lambda~5~-phosphahexadecan-10-yl hexadecanoate
Formula:	C28 H56 N O8 P
Formal charge:	0
Formula weight:	565.72 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(10R,13S)-16-amino-13-hydroxy-7,13-dioxo-8,12,14-trioxa-13lambda~5~-phosphahexadecan-10-yl hexadecanoate
OpenEye OEToolkits	2.0.7	[(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-heptanoyloxy-propan-2-yl] hexadecanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	NCCOP(OCC(COC(=O)CCCCCC)OC(CCCCCCCCCCCCCCC)=O)(=O)O
InChI	InChI	1.03	InChI=1S/C28H56NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-28(31)37-26(25-36-38(32,33)35-23-22-29)24-34-27(30)20-18-8-6-4-2/h26H,3-25,29H2,1-2H3,(H,32,33)/t26-/m1/s1
InChIKey	InChI	1.03	AALSRRWRFFTHRD-AREMUKBSSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC)CO[P](O)(=O)OCCN
SMILES	CACTVS	3.385	CCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCC)CO[P](O)(=O)OCCN
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC)COP(=O)(O)OCCN
SMILES	OpenEye OEToolkits	2.0.7	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCC)COP(=O)(O)OCCN

221051

PDB entries from 2024-06-12

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