Chemical Components in the PDB

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047 : Summary

Code

047

One-letter code

X

Molecule name

1-CYCLOHEXYL-N-{[1-(4-METHYLPHENYL)-1H-INDOL-3-YL]METHYL}METHANAMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 1-cyclohexyl-N-{[1-(4-methylphenyl)-1H-indol-3-yl]methyl}methanamine
OpenEye OEToolkits 1.5.0 N-(cyclohexylmethyl)-1-[1-(4-methylphenyl)indol-3-yl]methanamine

Formula

C23 H28 N2

Formal charge

0

Molecular weight

332.482 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 c1cccc2c1c(cn2c3ccc(cc3)C)CNCC4CCCCC4
SMILES CACTVS 3.341 Cc1ccc(cc1)n2cc(CNCC3CCCCC3)c4ccccc24
SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1)n2cc(c3c2cccc3)CNCC4CCCCC4
Canonical SMILES CACTVS 3.341 Cc1ccc(cc1)n2cc(CNCC3CCCCC3)c4ccccc24
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1)n2cc(c3c2cccc3)CNCC4CCCCC4

IUPAC InChI

InChI=1S/C23H28N2/c1-18-11-13-21(14-12-18)25-17-20(22-9-5-6-10-23(22)25)16-24-15-19-7-3-2-4-8-19/h5-6,9-14,17,19,24H,2-4,7-8,15-16H2,1H3

IUPAC InChI key

MMIJMYOYKAKQPN-UHFFFAOYSA-N
047

wwPDB Information

Atom count

53 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-04-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned