PDB Chemical Component R02

Ideal Model

Chemical Description

Name {4-[((1S,2S)-2-{[ALLYL(CYCLOPROPYL)AMINO]METHYL}CYCLOPROPYL)METHOXY]PHENYL}(4-BROMOPHENYL)METHANONE
Formula C24 H26 Br N O2
Formal charge 0
Molecular weight 440.373 g/mol
Component type NON-POLYMER

Chemical features

Atom count 54
Chiral atom count 2
Chiral atoms C3B C4B
Bond count 57
Aromatic bond count 12

Chemical Identifiers

Systematic name (ACDLabs) (4-bromophenyl)(4-{[(1S,2S)-2-{[cyclopropyl(prop-2-en-1-yl)amino]methyl}cyclopropyl]methoxy}phenyl)methanone
Systematic name (OpenEye OEToolkits) (4-bromophenyl)-[4-[[(1S,2S)-2-[(cyclopropyl-prop-2-enyl-amino)methyl]cyclopropyl]methoxy]phenyl]methanone

Chemical Descriptors

Stereo SMILES (CACTVS) Brc1ccc(cc1)C(=O)c2ccc(OC[C@H]3C[C@@H]3CN(CC=C)C4CC4)cc2
SMILES (CACTVS) Brc1ccc(cc1)C(=O)c2ccc(OC[CH]3C[CH]3CN(CC=C)C4CC4)cc2
Stereo SMILES (OpenEye) C=CC[N@@](C[C@H]1C[C@@H]1COc2ccc(cc2)C(=O)c3ccc(cc3)Br)C4CC4
InChI descriptor InChI=1/C24H26BrNO2/c1-2-13-26(22-9-10-22)15-19-14-20(19)16-28-23-11-5-18(6-12-23)24(27)17-3-7-21(25)8-4-17/h2-8,11-12,19-20,22H,1,9-10,13-16H2/t19-,20-/m1/s1
InChIKey descriptor ICPGWJRDLWZVKA-WOJBJXKFBG

Status Information

Last modified 2008-10-14
Created 2002-08-24
Release status REL
Model PDB code 1H37
Processing site EBI