Chemical Components in the PDB

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TCF : Summary

Code

TCF

One-letter code

X

Molecule name

3-(4-BROMOPHENYL)PROPANAMIDE

Synonyms

PARA-BROMO-CIS-2-PHENYLCYCLOPROPYL-1-AMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-(4-bromophenyl)propanamide
OpenEye OEToolkits 1.6.1 3-(4-bromophenyl)propanamide

Formula

C9 H10 Br N O

Formal charge

0

Molecular weight

228.086 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Brc1ccc(cc1)CCC(=O)N
SMILES CACTVS 3.352 NC(=O)CCc1ccc(Br)cc1
SMILES OpenEye OEToolkits 1.6.1 c1cc(ccc1CCC(=O)N)Br
Canonical SMILES CACTVS 3.352 NC(=O)CCc1ccc(Br)cc1
Canonical SMILES OpenEye OEToolkits 1.6.1 c1cc(ccc1CCC(=O)N)Br

IUPAC InChI

InChI=1S/C9H10BrNO/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H2,11,12)

IUPAC InChI key

MSYVIHNLCVUBFM-UHFFFAOYSA-N
TCF

wwPDB Information

Atom count

22 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-03-31

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned