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- ChemComp-N2T: (2S)-4-(2,5-DIFLUOROPHENYL)-N-METHYL-2-PHENYL-N-PIPERIDIN-4-YL-2,... -

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Basic information

EntryDatabase: PDB chemical components / ID: N2T
NameName: (2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-piperidin-4-yl-2,5-dihydro-1H-pyrrole-1-carboxamide

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Chemical information

Composition
Formula: C23H25F2N3O / Number of atoms: 54 / Formula weight: 397.461 / Formal charge: 0
Others

2fky

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: N2T / Model coordinates PDB-ID: 2FKY
History
Create componentJan 17, 2006
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 10.04Fc1cc(c(F)cc1)C4=CC(c2ccccc2)N(C(=O)N(C)C3CCNCC3)C4
CACTVS 3.341CN(C1CCNCC1)C(=O)N2CC(=C[CH]2c3ccccc3)c4cc(F)ccc4F
OpenEye OEToolkits 1.5.0CN(C1CCNCC1)C(=O)N2CC(=CC2c3ccccc3)c4cc(ccc4F)F

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SMILES CANONICAL

CACTVS 3.341CN(C1CCNCC1)C(=O)N2CC(=C[C@H]2c3ccccc3)c4cc(F)ccc4F
OpenEye OEToolkits 1.5.0CN(C1CCNCC1)C(=O)N2CC(=C[C@H]2c3ccccc3)c4cc(ccc4F)F

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InChI

InChI 1.03InChI=1S/C23H25F2N3O/c1-27(19-9-11-26-12-10-19)23(29)28-15-17(20-14-18(24)7-8-21(20)25)13-22(28)16-5-3-2-4-6-16/h2-8,13-14,19,22,26H,9-12,15H2,1H3/t22-/m0/s1

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InChIKey

InChI 1.03NKLVBHMAIMEVEH-QFIPXVFZSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-piperidin-4-yl-2,5-dihydro-1H-pyrrole-1-carboxamide
OpenEye OEToolkits 1.5.0(2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-piperidin-4-yl-2,5-dihydropyrrole-1-carboxamide

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PDB entries

Showing all 1 items

PDB-2fky:
crystal structure of KSP in complex with inhibitor 13

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