Chemical Components in the PDB

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1Q0 : Summary

Code

1Q0

One-letter code

X

Molecule name

(2S,3R,4Z)-3-hydroxy-2-[(9E)-octadec-9-enoylamino]octadec-4-en-1-yl dihydrogen phosphate

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S,3R,4Z)-3-hydroxy-2-[(9E)-octadec-9-enoylamino]octadec-4-en-1-yl dihydrogen phosphate
OpenEye OEToolkits 1.7.6 [(2S)-2-(octadec-9-enoylamino)-3-oxidanyl-octadec-4-enyl] dihydrogen phosphate

Formula

C36 H70 N O6 P

Formal charge

0

Molecular weight

643.918 Da

SMILES

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

IUPAC InChI

InChI=1S/C36H70NO6P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(39)37-34(33-43-44(40,41)42)35(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,34-35,38H,3-16,19-28,30,32-33H2,1-2H3,(H,37,39)(H2,40,41,42)/b18-17?,31-29-/t34-,35+/m0/s1

IUPAC InChI key

HOOJDMQIUTXSPU-GINUSHNTSA-N
1Q0

wwPDB Information

Atom count

114 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-23

Last modified at

2013-07-12

Status

Released

Obsoleted

Not Assigned