Chemical Components in the PDB

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ISO : Summary

Code

ISO

One-letter code

X

Molecule name

PARA-ISOPROPYLANILINE

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(propan-2-yl)aniline
OpenEye OEToolkits 1.7.0 4-propan-2-ylaniline

Formula

C9 H13 N

Formal charge

0

Molecular weight

135.206 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Nc1ccc(cc1)C(C)C
SMILES CACTVS 3.370 CC(C)c1ccc(N)cc1
SMILES OpenEye OEToolkits 1.7.0 CC(C)c1ccc(cc1)N
Canonical SMILES CACTVS 3.370 CC(C)c1ccc(N)cc1
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(C)c1ccc(cc1)N

IUPAC InChI

InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3

IUPAC InChI key

LRTFPLFDLJYEKT-UHFFFAOYSA-N
ISO

wwPDB Information

Atom count

23 (10 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