Chemical Components in the PDB

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GP7 : Summary

Code

GP7

One-letter code

X

Molecule name

(1R)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(pentadecanoyloxy)methyl]ethyl (12E)-hexadeca-9,12-dienoate

Synonyms

1-pentadecanoyl-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine

Systematic names

ProgramVersionName
ACDLabs 11.02 (18R,21S)-24-amino-21-hydroxy-21-oxido-15-oxo-16,20,22-trioxa-21lambda~5~-phosphatetracosan-18-yl (9E,12E)-hexadeca-9,12-dienoate
OpenEye OEToolkits 1.6.1 [(2R)-1-[2-azanylethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxy-propan-2-yl] (12E)-hexadeca-9,12-dienoate

Formula

C36 H68 N O8 P

Formal charge

0

Molecular weight

673.901 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=C(OCC(OC(=O)CCCCCCC/C=C/C/C=C/CCC)COP(=O)(OCCN)O)CCCCCCCCCCCCCC
SMILES CACTVS 3.352 CCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCC=CCC=CCCC
SMILES OpenEye OEToolkits 1.7.0 CCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCC
Canonical SMILES CACTVS 3.352 CCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCC\C=C\C\C=C\CCC
Canonical SMILES OpenEye OEToolkits 1.7.0 CCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)OC(=O)CCCCCCCC=CC/C=C/CCC

IUPAC InChI

InChI=1S/C36H68NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)45-34(33-44-46(40,41)43-31-30-37)32-42-35(38)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h7,9,13,15,34H,3-6,8,10-12,14,16-33,37H2,1-2H3,(H,40,41)/b9-7+,15-13+/t34-/m1/s1

IUPAC InChI key

NMIBJXZODRRZEA-NTSPIXPOSA-N
GP7

wwPDB Information

Atom count

114 (46 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-10-16

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned