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- ChemComp-VZV: 1-{[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-(propan-2-yl)-5,6-... -

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Basic information

EntryDatabase: PDB chemical components / ID: VZV
NameName: 1-{[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-(propan-2-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]carbonyl}-N,N-dimethyl-L-prolinamide

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Chemical information

Composition
Formula: C29H32Cl2N4O2S / Number of atoms: 70 / Formula weight: 571.561 / Formal charge: 0
Others

3vzv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: VZV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3VZV
History
Create componentOct 22, 2012
Initial releaseFeb 1, 2013
External linksUniChem / ChemSpider / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(N(C)C)C5N(C(=O)C=3SC4=NC(c1ccc(Cl)cc1)(C(c2ccc(Cl)cc2)N4C=3C(C)C)C)CCC5
CACTVS 3.370CC(C)C1=C(SC2=N[C](C)([CH](N12)c3ccc(Cl)cc3)c4ccc(Cl)cc4)C(=O)N5CCC[CH]5C(=O)N(C)C
OpenEye OEToolkits 1.7.6CC(C)C1=C(SC2=NC(C(N12)c3ccc(cc3)Cl)(C)c4ccc(cc4)Cl)C(=O)N5CCCC5C(=O)N(C)C

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SMILES CANONICAL

CACTVS 3.370CC(C)C1=C(SC2=N[C@](C)([C@H](N12)c3ccc(Cl)cc3)c4ccc(Cl)cc4)C(=O)N5CCC[C@H]5C(=O)N(C)C
OpenEye OEToolkits 1.7.6CC(C)C1=C(SC2=N[C@@]([C@H](N12)c3ccc(cc3)Cl)(C)c4ccc(cc4)Cl)C(=O)N5CCC[C@H]5C(=O)N(C)C

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InChI

InChI 1.03InChI=1S/C29H32Cl2N4O2S/c1-17(2)23-24(27(37)34-16-6-7-22(34)26(36)33(4)5)38-28-32-29(3,19-10-14-21(31)15-11-19)25(35(23)28)18-8-12-20(30)13-9-18/h8-15,17,22,25H,6-7,16H2,1-5H3/t22-,25+,29-/m0/s1

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InChIKey

InChI 1.03BWUMOCARMRPCIP-HQQGYVGFSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-(propan-2-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]carbonyl}-N,N-dimethyl-L-prolinamide
OpenEye OEToolkits 1.7.6(2S)-1-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]carbonyl]-N,N-dimethyl-pyrrolidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-3vzv:
Crystal structure of human mdm2 with a dihydroimidazothiazole inhibitor

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