Chemical Components in the PDB

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IYB : Summary

Code

IYB

One-letter code

X

Molecule name

undecyl dihydrogen phosphate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 undecyl dihydrogen phosphate

Formula

C11 H25 O4 P

Formal charge

0

Molecular weight

252.288 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCCCCCCCCO[P](O)(O)=O
SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCOP(=O)(O)O
Canonical SMILES CACTVS 3.385 CCCCCCCCCCCO[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCOP(=O)(O)O

IUPAC InChI

InChI=1S/C11H25O4P/c1-2-3-4-5-6-7-8-9-10-11-15-16(12,13)14/h2-11H2,1H3,(H2,12,13,14)

IUPAC InChI key

VAIOGRPEROWKJX-UHFFFAOYSA-N
IYB

wwPDB Information

Atom count

41 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-04-20

Last modified at

2022-09-23

Status

Released

Obsoleted

Not Assigned