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- ChemComp-WW8: N-[(3S)-1-({6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5... -

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Basic information

EntryDatabase: PDB chemical components / ID: WW8
NameName: N-[(3S)-1-({6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-yl]-1H-indol-2-yl}carbonyl)pyrrolidin-3-yl]-N,N',N'-trimethylpropane-1,3-diamine

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Chemical information

Composition
Formula: C35H38Cl2N6O / Number of atoms: 82 / Formula weight: 629.622 / Formal charge: 0
Others

3lbj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: WW8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3LBJ
History
Create componentJan 25, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 3.352CN(C)CCCN(C)[CH]1CCN(C1)C(=O)c2[nH]c3cc(Cl)ccc3c2c4n(Cc5ccc(Cl)cc5)cnc4c6ccccc6
OpenEye OEToolkits 1.7.0CN(C)CCCN(C)C1CCN(C1)C(=O)c2c(c3ccc(cc3[nH]2)Cl)c4c(ncn4Cc5ccc(cc5)Cl)c6ccccc6

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SMILES CANONICAL

CACTVS 3.352CN(C)CCCN(C)[C@H]1CCN(C1)C(=O)c2[nH]c3cc(Cl)ccc3c2c4n(Cc5ccc(Cl)cc5)cnc4c6ccccc6
OpenEye OEToolkits 1.7.0C[N@@](CCCN(C)C)[C@H]1CCN(C1)C(=O)c2c(c3ccc(cc3[nH]2)Cl)c4c(ncn4Cc5ccc(cc5)Cl)c6ccccc6

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InChI

InChI 1.03InChI=1S/C35H38Cl2N6O/c1-40(2)17-7-18-41(3)28-16-19-42(22-28)35(44)33-31(29-15-14-27(37)20-30(29)39-33)34-32(25-8-5-4-6-9-25)38-23-43(34)21-24-10-12-26(36)13-11-24/h4-6,8-15,20,23,28,39H,7,16-19,21-22H2,1-3H3/t28-/m0/s1

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InChIKey

InChI 1.03LWWQYOWAPGRPRH-NDEPHWFRSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1[6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenyl-imidazol-4-yl]-1H-indol-2-yl]-[(3S)-3-[3-(dimethylamino)propyl-methyl-amino]pyrrolidin-1-yl]methanone

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PDB entries

Showing all 1 items

PDB-3lbj:
Structure of human MDMX protein in complex with a small molecule inhibitor

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