Chemical Components in the PDB

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TPA : Summary

Code

TPA

One-letter code

X

Molecule name

TRANS-2-PHENYLCYCLOPROPYLAMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (1S,2R)-2-phenylcyclopropanaminium
OpenEye OEToolkits 1.5.0 [(1S,2R)-2-phenylcyclopropyl]azanium

Formula

C9 H12 N

Formal charge

1

Molecular weight

134.198 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 c1cccc(c1)C2CC2[NH3+]
SMILES CACTVS 3.341 [NH3+][CH]1C[CH]1c2ccccc2
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C2CC2[NH3+]
Canonical SMILES CACTVS 3.341 [NH3+][C@H]1C[C@@H]1c2ccccc2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)[C@H]2C[C@@H]2[NH3+]

IUPAC InChI

InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/p+1/t8-,9+/m1/s1

IUPAC InChI key

AELCINSCMGFISI-BDAKNGLRSA-O
TPA

wwPDB Information

Atom count

22 (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