Chemical Components in the PDB

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1T9 : Summary

Code

1T9

One-letter code

X

Molecule name

(2S,3R,4E)-3-hydroxy-2-(octanoylamino)octadec-4-en-1-yl dihydrogen phosphate

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S,3R,4E)-3-hydroxy-2-(octanoylamino)octadec-4-en-1-yl dihydrogen phosphate
OpenEye OEToolkits 1.7.6 [(E,2S,3R)-2-(octanoylamino)-3-oxidanyl-octadec-4-enyl] dihydrogen phosphate

Formula

C26 H52 N O6 P

Formal charge

0

Molecular weight

505.668 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(COP(=O)(O)O)C(O)/C=C/CCCCCCCCCCCCC)CCCCCCC
SMILES CACTVS 3.370 CCCCCCCCCCCCCC=C[CH](O)[CH](CO[P](O)(O)=O)NC(=O)CCCCCCC
SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCCCC=CC(C(COP(=O)(O)O)NC(=O)CCCCCCC)O
Canonical SMILES CACTVS 3.370 CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[P](O)(O)=O)NC(=O)CCCCCCC
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)NC(=O)CCCCCCC)O

IUPAC InChI

InChI=1S/C26H52NO6P/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-25(28)24(23-33-34(30,31)32)27-26(29)22-20-17-8-6-4-2/h19,21,24-25,28H,3-18,20,22-23H2,1-2H3,(H,27,29)(H2,30,31,32)/b21-19+/t24-,25+/m0/s1

IUPAC InChI key

VSSNYUXSRXINIP-WRBRXSDHSA-N
1T9

wwPDB Information

Atom count

86 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-28

Last modified at

2013-07-12

Status

Released

Obsoleted

Not Assigned