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Summary Geometry Related PDB entries

P3X

Summary

Name:	(5E,17R,20S)-23-amino-20-hydroxy-14,20-dioxo-15,19,21-trioxa-20lambda~5~-phosphatricos-5-en-17-yl hexadecanoate
Formula:	C35 H68 N O8 P
Formal charge:	0
Formula weight:	661.89 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5E,17R,20S)-23-amino-20-hydroxy-14,20-dioxo-15,19,21-trioxa-20lambda~5~-phosphatricos-5-en-17-yl hexadecanoate
OpenEye OEToolkits	2.0.7	[(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-tetradec-9-enoyloxy-propan-2-yl] hexadecanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	NCCOP(O)(=O)OCC(COC(=O)CCCCCCC\C=C\CCCC)OC(=O)CCCCCCCCCCCCCCC
InChI	InChI	1.06	InChI=1S/C35H68NO8P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-35(38)44-33(32-43-45(39,40)42-30-29-36)31-41-34(37)27-25-23-21-19-17-14-12-10-8-6-4-2/h10,12,33H,3-9,11,13-32,36H2,1-2H3,(H,39,40)/b12-10+/t33-/m1/s1
InChIKey	InChI	1.06	IXIBEFBSXYIWMP-VCRBCDDQSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/CCCC)CO[P](O)(=O)OCCN
SMILES	CACTVS	3.385	CCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCC=CCCCC)CO[P](O)(=O)OCCN
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC=CCCCC)COP(=O)(O)OCCN
SMILES	OpenEye OEToolkits	2.0.7	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCC)COP(=O)(O)OCCN

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PDB entries from 2024-07-17

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