Chemical Components in the PDB

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IMZ : Summary

Code

IMZ

One-letter code

X

Molecule name

CIS-[4,5-BIS-(4-BROMOPHENYL)-2-(2-ETHOXY-4-METHOXYPHENYL)-4,5-DIHYDROIMIDAZOL-1-YL]-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]METHANONE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-(4-{[(4S,5R)-4,5-bis(4-bromophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4,5-dihydro-1H-imidazol-1-yl]carbonyl}piperazin-1-yl)ethanol
OpenEye OEToolkits 1.5.0 [(4S,5R)-4,5-bis(4-bromophenyl)-2-(2-ethoxy-4-methoxy-phenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

Formula

C31 H34 Br2 N4 O4

Formal charge

0

Molecular weight

686.434 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Brc1ccc(cc1)C5N=C(c2ccc(OC)cc2OCC)N(C(=O)N3CCN(CCO)CC3)C5c4ccc(Br)cc4
SMILES CACTVS 3.341 CCOc1cc(OC)ccc1C2=N[CH]([CH](N2C(=O)N3CCN(CCO)CC3)c4ccc(Br)cc4)c5ccc(Br)cc5
SMILES OpenEye OEToolkits 1.5.0 CCOc1cc(ccc1C2=NC(C(N2C(=O)N3CCN(CC3)CCO)c4ccc(cc4)Br)c5ccc(cc5)Br)OC
Canonical SMILES CACTVS 3.341 CCOc1cc(OC)ccc1C2=N[C@H]([C@H](N2C(=O)N3CCN(CCO)CC3)c4ccc(Br)cc4)c5ccc(Br)cc5
Canonical SMILES OpenEye OEToolkits 1.5.0 CCOc1cc(ccc1C2=N[C@H]([C@H](N2C(=O)N3CCN(CC3)CCO)c4ccc(cc4)Br)c5ccc(cc5)Br)OC

IUPAC InChI

InChI=1S/C31H34Br2N4O4/c1-3-41-27-20-25(40-2)12-13-26(27)30-34-28(21-4-8-23(32)9-5-21)29(22-6-10-24(33)11-7-22)37(30)31(39)36-16-14-35(15-17-36)18-19-38/h4-13,20,28-29,38H,3,14-19H2,1-2H3/t28-,29+/m0/s1

IUPAC InChI key

PVRYEWOXWGDQHA-URLMMPGGSA-N
IMZ

wwPDB Information

Atom count

75 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-12-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned