PDB Chemical Component 896

Ideal Model

Chemical Description

Name N-ETHYL-N-ISOPROPYL-3-METHYL-5-{[(2S)-2-(PYRIDIN-4-YLAMINO)PROPYL]OXY}BENZAMIDE
Formula C21 H29 N3 O2
Formal charge 0
Molecular weight 355.474 g/mol
Component type NON-POLYMER

Chemical features

Atom count 55
Chiral atom count 0
Bond count 56
Aromatic bond count 0

Chemical Identifiers

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

Chemical Descriptors

Stereo SMILES (CACTVS) CCN(C(C)C)C(=O)c1cc(C)cc(OC[C@H](C)Nc2ccncc2)c1
SMILES (CACTVS) CCN(C(C)C)C(=O)c1cc(C)cc(OC[CH](C)Nc2ccncc2)c1
Stereo SMILES (OpenEye) CCN(C(C)C)C(=O)c1cc(cc(c1)OC[C@H](C)Nc2ccncc2)C
InChI descriptor InChI=1/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/f/h23H
InChIKey descriptor JMPSZYHYDMQFEO-WYAKWROODB

Status Information

Last modified 2008-10-14
Created 2007-03-03
Release status REL
Processing site RCSB