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- ChemComp-98N: (S)-N-((5-(ethylsulfonyl)pyridin-2-yl)methyl)-7-isopropyl-6-(((1r... -

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Basic information

EntryDatabase: PDB chemical components / ID: 98N
NameName: (S)-N-((5-(ethylsulfonyl)pyridin-2-yl)methyl)-7-isopropyl-6-(((1r,4S)-4-(trifluoromethyl)cyclohexyl)methyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide

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Chemical information

Composition
Formula: C27H35F3N4O3S / Number of atoms: 73 / Formula weight: 552.652 / Formal charge: 0
Others

5ntw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 98N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NTW
History
Create componentApr 28, 2017
Initial releaseJun 21, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / SureChEMBL / 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 3.385CC[S](=O)(=O)c1ccc(CNC(=O)c2cnc3[CH](C(C)C)N(C[CH]4CC[CH](CC4)C(F)(F)F)Cc3c2)nc1
OpenEye OEToolkits 2.0.6CCS(=O)(=O)c1ccc(nc1)CNC(=O)c2cc3c(nc2)C(N(C3)CC4CCC(CC4)C(F)(F)F)C(C)C

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SMILES CANONICAL

CACTVS 3.385CC[S](=O)(=O)c1ccc(CNC(=O)c2cnc3[C@H](C(C)C)N(C[C@H]4CC[C@@H](CC4)C(F)(F)F)Cc3c2)nc1
OpenEye OEToolkits 2.0.6CCS(=O)(=O)c1ccc(nc1)CNC(=O)c2cc3c(nc2)[C@@H](N(C3)CC4CCC(CC4)C(F)(F)F)C(C)C

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InChI

InChI 1.03InChI=1S/C27H35F3N4O3S/c1-4-38(36,37)23-10-9-22(31-14-23)13-33-26(35)19-11-20-16-34(25(17(2)3)24(20)32-12-19)15-18-5-7-21(8-6-18)27(28,29)30/h9-12,14,17-18,21,25H,4-8,13,15-16H2,1-3H3,(H,33,35)/t18-,21-,25-/m0/s1

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InChIKey

InChI 1.03XUYMIRYNRKXKOR-HMHJJOSWSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(7~{S})-~{N}-[(5-ethylsulfonylpyridin-2-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-5ntw:
Structural states of RORgt: X-ray elucidation of molecular mechanisms and binding interactions for natural and synthetic compounds

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