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- ChemComp-44Z: 4-[[(4S,5R)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-(4-methoxy-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: 44Z
NameName: 4-[[(4S,5R)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]piperazin-2-one

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Chemical information

Composition
Formula: C31H33ClN4O5 / Number of atoms: 74 / Formula weight: 577.071 / Formal charge: 0
Others

2n06

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 44Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2N06
History
Create componentMar 15, 2015
Modify formulaMar 28, 2015
Modify nameMar 28, 2015
Initial releaseJan 27, 2016
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COc1cccc(c1)[CH]2N=C(N([CH]2c3ccc(Cl)cc3)C(=O)N4CCNC(=O)C4)c5ccc(OC)cc5OC(C)C
OpenEye OEToolkits 1.7.6CC(C)Oc1cc(ccc1C2=NC(C(N2C(=O)N3CCNC(=O)C3)c4ccc(cc4)Cl)c5cccc(c5)OC)OC

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SMILES CANONICAL

CACTVS 3.385COc1cccc(c1)[C@@H]2N=C(N([C@@H]2c3ccc(Cl)cc3)C(=O)N4CCNC(=O)C4)c5ccc(OC)cc5OC(C)C
OpenEye OEToolkits 1.7.6CC(C)Oc1cc(ccc1C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)c4ccc(cc4)Cl)c5cccc(c5)OC)OC

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InChI

InChI 1.03InChI=1S/C31H33ClN4O5/c1-19(2)41-26-17-24(40-4)12-13-25(26)30-34-28(21-6-5-7-23(16-21)39-3)29(20-8-10-22(32)11-9-20)36(30)31(38)35-15-14-33-27(37)18-35/h5-13,16-17,19,28-29H,14-15,18H2,1-4H3,(H,33,37)/t28-,29+/m0/s1

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InChIKey

InChI 1.03RVUCVIDTWCLQNQ-URLMMPGGSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.64-[[(4S,5R)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]piperazin-2-one

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PDB entries

Showing all 1 items

PDB-2n06:
Mdmx-298

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