Chemical Components in the PDB

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3XU : Summary

Code

3XU

One-letter code

X

Molecule name

(4S,7S,23Z)-4-hydroxy-7-[(1S,2Z)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-9-oxo-3,5-dioxa-8-aza-4-phosphadotriacont- 23-en-1-aminium 4-oxide

Systematic names

ProgramVersionName
ACDLabs 12.01 (4S,7S,23Z)-4-hydroxy-7-[(1S,2Z)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-9-oxo-3,5-dioxa-8-aza-4-phosphadotriacont-23-en-1-aminium 4-oxide
OpenEye OEToolkits 1.9.2 trimethyl-[2-[oxidanyl-[(Z,2S,3S)-3-oxidanyl-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl]azanium

Formula

C47 H94 N2 O6 P

Formal charge

1

Molecular weight

814.233 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(OCC(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)C(O)\C=C/CCCCCCCCCCCCC)(OCC[N+](C)(C)C)O
SMILES CACTVS 3.385 CCCCCCCCCCCCCC=C[CH](O)[CH](CO[P](O)(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC
SMILES OpenEye OEToolkits 1.9.2 CCCCCCCCCCCCCC=CC(C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)O
Canonical SMILES CACTVS 3.385 CCCCCCCCCCCCC\C=C/[C@H](O)[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
Canonical SMILES OpenEye OEToolkits 1.9.2 CCCCCCCCCCCCC/C=C\[C@@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)O

IUPAC InChI

InChI=1S/C47H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h20-21,38,40,45-46,50H,6-19,22-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/p+1/b21-20-,40-38-/t45-,46-/m0/s1

IUPAC InChI key

WKZHECFHXLTOLJ-SSBLBVCXSA-O
3XU

wwPDB Information

Atom count

150 (56 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-12-08

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned