Chemical Components in the PDB

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P50 : Summary

Code

P50

One-letter code

X

Molecule name

(19S,22S,25R)-25-amino-22-hydroxy-16,22,26-trioxo-17,21,23-trioxa-22lambda~5~-phosphahexacosan-19-yl (9Z)-octadec-9-enoate

Systematic names

ProgramVersionName
ACDLabs 12.01 (19S,22S,25R)-25-amino-22-hydroxy-16,22,26-trioxo-17,21,23-trioxa-22lambda~5~-phosphahexacosan-19-yl (9Z)-octadec-9-enoate
OpenEye OEToolkits 2.0.6 [(2~{S})-1-[[(2~{R})-2-azanyl-3-oxidanylidene-propoxy]-oxidanyl-phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (~{Z})-octadec-9-enoate

Formula

C40 H76 N O9 P

Formal charge

0

Molecular weight

746.007 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(CCCCCCC[C@H]=[C@H]CCCCCCCC)OC(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OCC(N)C=O
SMILES CACTVS 3.385 CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](N)C=O)OC(=O)CCCCCCCC=CCCCCCCCC
SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C=O)N)OC(=O)CCCCCCCC=CCCCCCCCC
Canonical SMILES CACTVS 3.385 CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)OC[C@@H](N)C=O)OC(=O)CCCCCCC\C=C/CCCCCCCC
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@H](C=O)N)OC(=O)CCCCCCC/C=C\CCCCCCCC

IUPAC InChI

InChI=1S/C40H76NO9P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(41)33-42)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,33,37-38H,3-16,19-32,34-36,41H2,1-2H3,(H,45,46)/b18-17-/t37-,38-/m0/s1

IUPAC InChI key

YXDSQFSRKMJOST-GSXCXXIQSA-N
P50

wwPDB Information

Atom count

127 (51 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-18

Last modified at

2017-10-27

Status

Released

Obsoleted

Not Assigned