Chemical Components in the PDB

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6W5 : Summary

Code

6W5

One-letter code

X

Molecule name

[(3~{S})-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[2-(prop-2-enoylamino)ethylamino]propyl]amino]butyl] dihydrogen phosphate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 [(3~{S})-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[2-(prop-2-enoylamino)ethylamino]propyl]amino]butyl] dihydrogen phosphate

Formula

C14 H26 N3 O8 P

Formal charge

0

Molecular weight

395.345 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCNC(=O)C=C
SMILES OpenEye OEToolkits 2.0.5 CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCNC(=O)C=C)O
Canonical SMILES CACTVS 3.385 CC(C)(CO[P](O)(O)=O)[C@H](O)C(=O)NCCC(=O)NCCNC(=O)C=C
Canonical SMILES OpenEye OEToolkits 2.0.5 CC(C)(COP(=O)(O)O)[C@@H](C(=O)NCCC(=O)NCCNC(=O)C=C)O

IUPAC InChI

InChI=1S/C14H26N3O8P/c1-4-10(18)15-7-8-16-11(19)5-6-17-13(21)12(20)14(2,3)9-25-26(22,23)24/h4,12,20H,1,5-9H2,2-3H3,(H,15,18)(H,16,19)(H,17,21)(H2,22,23,24)/t12-/m1/s1

IUPAC InChI key

BHBIKTJIKWGGMD-GFCCVEGCSA-N
6W5

wwPDB Information

Atom count

52 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-07-08

Last modified at

2018-01-19

Status

Released

Obsoleted

Not Assigned