Chemical Components in the PDB

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ISP : Summary

Code

ISP

One-letter code

X

Molecule name

PHOSPHORYLISOPROPANE

Systematic names

ProgramVersionName
ACDLabs 10.04 1-methylethyl dihydrogen phosphate
OpenEye OEToolkits 1.5.0 propan-2-yl dihydrogen phosphate

Formula

C3 H9 O4 P

Formal charge

0

Molecular weight

140.075 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OC(C)C
SMILES CACTVS 3.341 CC(C)O[P](O)(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C)OP(=O)(O)O
Canonical SMILES CACTVS 3.341 CC(C)O[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)OP(=O)(O)O

IUPAC InChI

InChI=1S/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)

IUPAC InChI key

QPPQHRDVPBTVEV-UHFFFAOYSA-N
ISP

wwPDB Information

Atom count

17 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned