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- ChemComp-I29: [(4S,5R)-4,5-bis(4-chlorophenyl)-2,4,5-trimethyl-4,5-dihydro-1H-i... -

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Basic information

EntryDatabase: PDB chemical components / ID: I29
NameName: [(4S,5R)-4,5-bis(4-chlorophenyl)-2,4,5-trimethyl-4,5-dihydro-1H-imidazol-1-yl]{4-[3-(methylsulfonyl)propyl]piperazin-1-yl}methanone

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Chemical information

Composition
Formula: C27H34Cl2N4O3S / Number of atoms: 71 / Formula weight: 565.555 / Formal charge: 0
Others

4j7e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: I29 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4J7E
History
Create componentMar 8, 2013
Initial releaseAug 7, 2013
External linksUniChem / ChemSpider / PubChem / 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(N1CCN(CCCS(=O)(=O)C)CC1)N4C(=NC(c2ccc(Cl)cc2)(C4(c3ccc(Cl)cc3)C)C)C
CACTVS 3.370CC1=N[C](C)(c2ccc(Cl)cc2)[C](C)(N1C(=O)N3CCN(CCC[S](C)(=O)=O)CC3)c4ccc(Cl)cc4
OpenEye OEToolkits 1.7.6CC1=NC(C(N1C(=O)N2CCN(CC2)CCCS(=O)(=O)C)(C)c3ccc(cc3)Cl)(C)c4ccc(cc4)Cl

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SMILES CANONICAL

CACTVS 3.370CC1=N[C@@](C)(c2ccc(Cl)cc2)[C@](C)(N1C(=O)N3CCN(CCC[S](C)(=O)=O)CC3)c4ccc(Cl)cc4
OpenEye OEToolkits 1.7.6CC1=N[C@@]([C@@](N1C(=O)N2CCN(CC2)CCCS(=O)(=O)C)(C)c3ccc(cc3)Cl)(C)c4ccc(cc4)Cl

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InChI

InChI 1.03InChI=1S/C27H34Cl2N4O3S/c1-20-30-26(2,21-6-10-23(28)11-7-21)27(3,22-8-12-24(29)13-9-22)33(20)25(34)32-17-15-31(16-18-32)14-5-19-37(4,35)36/h6-13H,5,14-19H2,1-4H3/t26-,27+/m0/s1

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InChIKey

InChI 1.03MCLBNCWBALNIBY-RRPNLBNLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(4S,5R)-4,5-bis(4-chlorophenyl)-2,4,5-trimethyl-4,5-dihydro-1H-imidazol-1-yl]{4-[3-(methylsulfonyl)propyl]piperazin-1-yl}methanone
OpenEye OEToolkits 1.7.6[(4S,5R)-4,5-bis(4-chlorophenyl)-2,4,5-trimethyl-imidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone

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PDB entries

Showing all 1 items

PDB-4j7e:
The 1.63A crystal structure of humanized Xenopus MDM2 with a nutlin fragment, RO5524529

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