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- ChemComp-I85: N-{4-[(3S)-4'-oxo-1',4',5',6'-tetrahydrospiro[piperidine-3,7'-pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: I85
NameName: N-{4-[(3S)-4'-oxo-1',4',5',6'-tetrahydrospiro[piperidine-3,7'-pyrrolo[3,2-c]pyridin]-2'-yl]pyridin-2-yl}-3-(trifluoromethyl)benzamide

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Chemical information

Composition
Formula: C24H22F3N5O2 / Number of atoms: 56 / Formula weight: 469.459 / Formal charge: 0
Others

3she

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: I85 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SHE
History
Create componentJun 17, 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 12.01FC(F)(F)c1cccc(c1)C(=O)Nc2nccc(c2)c5nc3c(C(=O)NCC34CNCCC4)c5
CACTVS 3.370FC(F)(F)c1cccc(c1)C(=O)Nc2cc(ccn2)c3[nH]c4c(c3)C(=O)NC[C]45CCCNC5
OpenEye OEToolkits 1.7.2c1cc(cc(c1)C(F)(F)F)C(=O)Nc2cc(ccn2)c3cc4c([nH]3)C5(CCCNC5)CNC4=O

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SMILES CANONICAL

CACTVS 3.370FC(F)(F)c1cccc(c1)C(=O)Nc2cc(ccn2)c3[nH]c4c(c3)C(=O)NC[C@@]45CCCNC5
OpenEye OEToolkits 1.7.2c1cc(cc(c1)C(F)(F)F)C(=O)Nc2cc(ccn2)c3cc4c([nH]3)[C@]5(CCCNC5)CNC4=O

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InChI

InChI 1.03InChI=1S/C24H22F3N5O2/c25-24(26,27)16-4-1-3-15(9-16)21(33)32-19-10-14(5-8-29-19)18-11-17-20(31-18)23(13-30-22(17)34)6-2-7-28-12-23/h1,3-5,8-11,28,31H,2,6-7,12-13H2,(H,30,34)(H,29,32,33)/t23-/m0/s1

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InChIKey

InChI 1.03FEVPBNYNYKIJAR-QHCPKHFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{4-[(3S)-4'-oxo-1',4',5',6'-tetrahydrospiro[piperidine-3,7'-pyrrolo[3,2-c]pyridin]-2'-yl]pyridin-2-yl}-3-(trifluoromethyl)benzamide
OpenEye OEToolkits 1.7.2N-[4-[(7S)-4-oxidanylidenespiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl]pyridin-2-yl]-3-(trifluoromethyl)benzamide

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PDB entries

Showing all 1 items

PDB-3she:
Novel ATP-competitive MK2 inhibitors with potent biochemical and cell-based activity throughout the series

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