Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

896 : Summary

Code

896

One-letter code

X

Molecule name

N-ETHYL-N-ISOPROPYL-3-METHYL-5-{[(2S)-2-(PYRIDIN-4-YLAMINO)PROPYL]OXY}BENZAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-ethyl-3-methyl-N-(1-methylethyl)-5-{[(2S)-2-(pyridin-4-ylamino)propyl]oxy}benzamide
OpenEye OEToolkits 1.5.0 N-ethyl-3-methyl-N-propan-2-yl-5-[(2S)-2-(pyridin-4-ylamino)propoxy]benzamide

Formula

C21 H29 N3 O2

Formal charge

0

Molecular weight

355.474 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N(C(C)C)CC)c2cc(OCC(Nc1ccncc1)C)cc(c2)C
SMILES CACTVS 3.341 CCN(C(C)C)C(=O)c1cc(C)cc(OC[CH](C)Nc2ccncc2)c1
SMILES OpenEye OEToolkits 1.5.0 CCN(C(C)C)C(=O)c1cc(cc(c1)OCC(C)Nc2ccncc2)C
Canonical SMILES CACTVS 3.341 CCN(C(C)C)C(=O)c1cc(C)cc(OC[C@H](C)Nc2ccncc2)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 CCN(C(C)C)C(=O)c1cc(cc(c1)OC[C@H](C)Nc2ccncc2)C

IUPAC InChI

InChI=1S/C21H29N3O2/c1-6-24(15(2)3)21(25)18-11-16(4)12-20(13-18)26-14-17(5)23-19-7-9-22-10-8-19/h7-13,15,17H,6,14H2,1-5H3,(H,22,23)/t17-/m0/s1

IUPAC InChI key

JMPSZYHYDMQFEO-KRWDZBQOSA-N
896

wwPDB Information

Atom count

55 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-03-03

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned