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- ChemComp-R7S: 6-[(1,3-benzothiazol-6-yl)amino]-4-(cyclopropylamino)-N-[(2R)-2-f... -

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Basic information

EntryDatabase: PDB chemical components / ID: R7S
NameName: 6-[(1,3-benzothiazol-6-yl)amino]-4-(cyclopropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

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Chemical information

Composition
Formula: C21H24FN5O2S / Number of atoms: 54 / Formula weight: 429.511 / Formal charge: 0
Others

6vql

Type: non-polymer / PDB classification: HETAIN / Three letter code: R7S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6VQL
History
Create componentFeb 6, 2020
Initial releaseJun 24, 2020
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 12.01CC(O)(C)C(F)CNC(=O)c4c(NC1CC1)cc(Nc3ccc2ncsc2c3)nc4
CACTVS 3.385CC(C)(O)[CH](F)CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC4CC4
OpenEye OEToolkits 2.0.7CC(C)(C(CNC(=O)c1cnc(cc1NC2CC2)Nc3ccc4c(c3)scn4)F)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC4CC4
OpenEye OEToolkits 2.0.7CC(C)([C@@H](CNC(=O)c1cnc(cc1NC2CC2)Nc3ccc4c(c3)scn4)F)O

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InChI

InChI 1.03InChI=1S/C21H24FN5O2S/c1-21(2,29)18(22)10-24-20(28)14-9-23-19(8-16(14)26-12-3-4-12)27-13-5-6-15-17(7-13)30-11-25-15/h5-9,11-12,18,29H,3-4,10H2,1-2H3,(H,24,28)(H2,23,26,27)/t18-/m1/s1

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InChIKey

InChI 1.03SHENXRCDBJGWNU-GOSISDBHSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-[(1,3-benzothiazol-6-yl)amino]-4-(cyclopropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
OpenEye OEToolkits 2.0.76-(1,3-benzothiazol-6-ylamino)-4-(cyclopropylamino)-~{N}-[(2~{R})-2-fluoranyl-3-methyl-3-oxidanyl-butyl]pyridine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-6vql:
CRYSTAL STRUCTURE OF INTERLEUKIN-1 RECEPTOR-ASSOCIATED KINASE 4 (IRAK4-WT) COMPLEX WITH A NICOTINAMIDE INHIBITOR

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