Chemical Components in the PDB

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2KS : Summary

Code

2KS

One-letter code

X

Molecule name

1-(cis-1-phenyl-4-{[(2E)-3-phenylprop-2-en-1-yl]oxy}cyclohexyl)methanamine

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(cis-1-phenyl-4-{[(2E)-3-phenylprop-2-en-1-yl]oxy}cyclohexyl)methanamine
OpenEye OEToolkits 1.7.6 [1-phenyl-4-[(E)-3-phenylprop-2-enoxy]cyclohexyl]methanamine

Formula

C22 H27 N O

Formal charge

0

Molecular weight

321.456 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O(C/C=C/c1ccccc1)C3CCC(c2ccccc2)(CC3)CN
SMILES CACTVS 3.385 NC[C]1(CC[CH](CC1)OCC=Cc2ccccc2)c3ccccc3
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C=CCOC2CCC(CC2)(CN)c3ccccc3
Canonical SMILES CACTVS 3.385 NC[C@@]1(CC[C@@H](CC1)OC/C=C/c2ccccc2)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)/C=C/COC2CCC(CC2)(CN)c3ccccc3

IUPAC InChI

InChI=1S/C22H27NO/c23-18-22(20-11-5-2-6-12-20)15-13-21(14-16-22)24-17-7-10-19-8-3-1-4-9-19/h1-12,21H,13-18,23H2/b10-7+/t21-,22-

IUPAC InChI key

JACSEOHFDRDIAI-VKAAWDBRSA-N
2KS

wwPDB Information

Atom count

51 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-11-20

Last modified at

2014-02-07

Status

Released

Obsoleted

Not Assigned