PDB Chemical Component IMY

Ideal Model

Chemical Description

Name 1-{[4,5-BIS(4-CHLOROPHENYL)-2-(2-ISOPROPOXY-4-METHOXYPHENYL)-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]CARBONYL}PIPERAZINE
Synonyms CIS-[4,5-BIS-(4-CHLOROPHENYL)-2-(2-ISOPROPOXY-4-METHOXYPHENYL)-4,5-DIHYD ROIMIDAZOL-1-YL]-PIPERAZIN-1-YL-METHANONE
Formula C30 H32 Cl2 N4 O3
Formal charge 0
Molecular weight 567.506 g/mol
Component type NON-POLYMER

Chemical features

Atom count 71
Chiral atom count 2
Chiral atoms C3 C4
Bond count 75
Aromatic bond count 18

Chemical Identifiers

Systematic name (ACDLabs) 1-({(4S,5R)-4,5-bis(4-chlorophenyl)-2-[4-methoxy-2-(1-methylethoxy)phenyl]-4,5-dihydro-1H-imidazol-1-yl}carbonyl)piperazine
Systematic name (OpenEye OEToolkits) [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]-piperazin-1-yl-methanone

Chemical Descriptors

Stereo SMILES (CACTVS) COc1ccc(c(OC(C)C)c1)C2=N[C@H]([C@H](N2C(=O)N3CCNCC3)c4ccc(Cl)cc4)c5ccc(Cl)cc5
SMILES (CACTVS) COc1ccc(c(OC(C)C)c1)C2=N[CH]([CH](N2C(=O)N3CCNCC3)c4ccc(Cl)cc4)c5ccc(Cl)cc5
Stereo SMILES (OpenEye) CC(C)Oc1cc(ccc1C2=N[C@H]([C@H](N2C(=O)N3CCNCC3)c4ccc(cc4)Cl)c5ccc(cc5)Cl)OC
InChI descriptor InChI=1/C30H32Cl2N4O3/c1-19(2)39-26-18-24(38-3)12-13-25(26)29-34-27(20-4-8-22(31)9-5-20)28(21-6-10-23(32)11-7-21)36(29)30(37)35-16-14-33-15-17-35/h4-13,18-19,27-28,33H,14-17H2,1-3H3/t27-,28+/m0/s1
InChIKey descriptor ZXIPEZDMQNYFOO-WUFINQPMBW

Status Information

Last modified 2008-10-14
Created 2004-06-28
Release status REL
Processing site RCSB