Chemical Components in the PDB

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Y27 : Summary

Code

Y27

One-letter code

X

Molecule name

(R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXANECARBOXAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 trans-4-[(1R)-1-aminoethyl]-N-pyridin-4-ylcyclohexanecarboxamide
OpenEye OEToolkits 1.5.0 4-[(1R)-1-aminoethyl]-N-pyridin-4-yl-cyclohexane-1-carboxamide

Formula

C14 H21 N3 O

Formal charge

0

Molecular weight

247.336 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc1ccncc1)C2CCC(C(N)C)CC2
SMILES CACTVS 3.341 C[CH](N)[CH]1CC[CH](CC1)C(=O)Nc2ccncc2
SMILES OpenEye OEToolkits 1.5.0 CC(C1CCC(CC1)C(=O)Nc2ccncc2)N
Canonical SMILES CACTVS 3.341 C[C@@H](N)[C@H]1CC[C@@H](CC1)C(=O)Nc2ccncc2
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H](C1CCC(CC1)C(=O)Nc2ccncc2)N

IUPAC InChI

InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11-,12-/m1/s1

IUPAC InChI key

IYOZTVGMEWJPKR-IJLUTSLNSA-N
Y27

wwPDB Information

Atom count

39 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-08-25

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned