Chemical Components in the PDB

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IPA : Summary

Code

IPA

One-letter code

X

Molecule name

ISOPROPYL ALCOHOL

Synonyms

2-PROPANOL

Systematic names

ProgramVersionName
ACDLabs 11.02 propan-2-ol
OpenEye OEToolkits 1.6.1 propan-2-ol

Formula

C3 H8 O

Formal charge

0

Molecular weight

60.095 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 OC(C)C
SMILES CACTVS 3.352 CC(C)O
SMILES OpenEye OEToolkits 1.7.0 CC(C)O
Canonical SMILES CACTVS 3.352 CC(C)O
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(C)O

IUPAC InChI

InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3

IUPAC InChI key

KFZMGEQAYNKOFK-UHFFFAOYSA-N
IPA

wwPDB Information

Atom count

12 (4 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

2021-03-01

Status

Released

Obsoleted

Not Assigned