Chemical Components in the PDB

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3RU : Summary

Code

3RU

One-letter code

X

Molecule name

3-(2-aminoquinolin-3-yl)-N-(cyclohexylmethyl)propanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(2-aminoquinolin-3-yl)-N-(cyclohexylmethyl)propanamide
OpenEye OEToolkits 1.7.2 3-(2-azanylquinolin-3-yl)-N-(cyclohexylmethyl)propanamide

Formula

C19 H25 N3 O

Formal charge

0

Molecular weight

311.421 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCC1CCCCC1)CCc2cc3ccccc3nc2N
SMILES CACTVS 3.370 Nc1nc2ccccc2cc1CCC(=O)NCC3CCCCC3
SMILES OpenEye OEToolkits 1.7.2 c1ccc2c(c1)cc(c(n2)N)CCC(=O)NCC3CCCCC3
Canonical SMILES CACTVS 3.370 Nc1nc2ccccc2cc1CCC(=O)NCC3CCCCC3
Canonical SMILES OpenEye OEToolkits 1.7.2 c1ccc2c(c1)cc(c(n2)N)CCC(=O)NCC3CCCCC3

IUPAC InChI

InChI=1S/C19H25N3O/c20-19-16(12-15-8-4-5-9-17(15)22-19)10-11-18(23)21-13-14-6-2-1-3-7-14/h4-5,8-9,12,14H,1-3,6-7,10-11,13H2,(H2,20,22)(H,21,23)

IUPAC InChI key

YOUIXYWUUXULRM-UHFFFAOYSA-N
3RU

wwPDB Information

Atom count

48 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-05-05

Last modified at

2011-08-26

Status

Released

Obsoleted

Not Assigned