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- ChemComp-K30: (2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin... -

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Basic information

EntryDatabase: PDB chemical components / ID: K30
NameName: (2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide

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Chemical information

Composition
Formula: C25H28F3N3O2 / Number of atoms: 61 / Formula weight: 459.504 / Formal charge: 0
Others

3cjo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K30 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3CJO
History
Create componentApr 2, 2008
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

ACDLabs 10.04FC4C(N(C(=O)N3CC(c1cc(F)ccc1F)=CC3(c2ccccc2)CO)C)CCN(C)C4
CACTVS 3.341CN1CC[CH]([CH](F)C1)N(C)C(=O)N2CC(=C[C]2(CO)c3ccccc3)c4cc(F)ccc4F
OpenEye OEToolkits 1.5.0CN1CCC(C(C1)F)N(C)C(=O)N2CC(=CC2(CO)c3ccccc3)c4cc(ccc4F)F

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SMILES CANONICAL

CACTVS 3.341CN1CC[C@@H]([C@H](F)C1)N(C)C(=O)N2CC(=C[C@@]2(CO)c3ccccc3)c4cc(F)ccc4F
OpenEye OEToolkits 1.5.0C[N@]1CC[C@@H]([C@@H](C1)F)N(C)C(=O)N2CC(=C[C@@]2(CO)c3ccccc3)c4cc(ccc4F)F

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InChI

InChI 1.03InChI=1S/C25H28F3N3O2/c1-29-11-10-23(22(28)15-29)30(2)24(33)31-14-17(20-12-19(26)8-9-21(20)27)13-25(31,16-32)18-6-4-3-5-7-18/h3-9,12-13,22-23,32H,10-11,14-16H2,1-2H3/t22-,23+,25-/m1/s1

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InChIKey

InChI 1.03MYBGWENAVMIGMM-GIFXNVAJSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
OpenEye OEToolkits 1.5.0(2S)-4-(2,5-difluorophenyl)-N-[(1S,3R,4S)-3-fluoro-1-methyl-piperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-5H-pyrrole-1-carboxamide

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PDB entries

Showing all 1 items

PDB-3cjo:
Crystal structure of KSP in complex with inhibitor 30

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