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- ChemComp-469: 2-(6-chloro-5-{[(2R,5S)-4-(4-fluorobenzyl)-2,5-dimethylpiperazin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 469
NameName: 2-(6-chloro-5-{[(2R,5S)-4-(4-fluorobenzyl)-2,5-dimethylpiperazin-1-yl]carbonyl}-1-methyl-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide

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Chemical information

Composition
Formula: C27H30ClFN4O3 / Number of atoms: 66 / Formula weight: 513.004 / Formal charge: 0
Others

3hub

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 469 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HUB
History
Create componentJun 16, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / DrugBank / GtoPharmacology / 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 10.04O=C(N(C)C)C(=O)c2c1cc(c(Cl)cc1n(c2)C)C(=O)N4CC(N(Cc3ccc(F)cc3)CC4C)C
CACTVS 3.341C[CH]1CN([CH](C)CN1Cc2ccc(F)cc2)C(=O)c3cc4c(cc3Cl)n(C)cc4C(=O)C(=O)N(C)C
OpenEye OEToolkits 1.5.0CC1CN(C(CN1C(=O)c2cc3c(cc2Cl)n(cc3C(=O)C(=O)N(C)C)C)C)Cc4ccc(cc4)F

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SMILES CANONICAL

CACTVS 3.341C[C@H]1CN([C@H](C)CN1Cc2ccc(F)cc2)C(=O)c3cc4c(cc3Cl)n(C)cc4C(=O)C(=O)N(C)C
OpenEye OEToolkits 1.5.0C[C@@H]1C[N@]([C@H](CN1C(=O)c2cc3c(cc2Cl)n(cc3C(=O)C(=O)N(C)C)C)C)Cc4ccc(cc4)F

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InChI

InChI 1.03InChI=1S/C27H30ClFN4O3/c1-16-13-33(17(2)12-32(16)14-18-6-8-19(29)9-7-18)26(35)21-10-20-22(25(34)27(36)30(3)4)15-31(5)24(20)11-23(21)28/h6-11,15-17H,12-14H2,1-5H3/t16-,17+/m0/s1

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InChIKey

InChI 1.03ZMELOYOKMZBMRB-DLBZAZTESA-N

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SYSTEMATIC NAME

ACDLabs 10.042-(6-chloro-5-{[(2R,5S)-4-(4-fluorobenzyl)-2,5-dimethylpiperazin-1-yl]carbonyl}-1-methyl-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
OpenEye OEToolkits 1.5.02-[6-chloro-5-[(2R,4R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-piperazin-1-yl]carbonyl-1-methyl-indol-3-yl]-N,N-dimethyl-2-oxo-ethanamide

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PDB entries

Showing all 2 items

PDB-3hub:
Human p38 MAP Kinase in Complex with Scios-469

PDB-3zsh:
X-ray structure of p38alpha bound to SCIO-469

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