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- ChemComp-919: 4-[4-({[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]carbamoyl}... -

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Basic information

EntryDatabase: PDB chemical components / ID: 919
NameName: 4-[4-({[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
Synonyms: DCC-2036

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Chemical information

Composition
Formula: C30H28FN7O3 / Number of atoms: 69 / Formula weight: 553.587 / Formal charge: 0
Others

3qri

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 919 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3QRI
History
Create componentFeb 18, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 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 12.01O=C(NC)c5nccc(Oc1ccc(c(F)c1)NC(=O)Nc4cc(nn4c3ccc2ncccc2c3)C(C)(C)C)c5
CACTVS 3.370CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(nn3c4ccc5ncccc5c4)C(C)(C)C)c(F)c2)ccn1
OpenEye OEToolkits 1.7.0CC(C)(C)c1cc(n(n1)c2ccc3c(c2)cccn3)NC(=O)Nc4ccc(cc4F)Oc5ccnc(c5)C(=O)NC

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SMILES CANONICAL

CACTVS 3.370CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(nn3c4ccc5ncccc5c4)C(C)(C)C)c(F)c2)ccn1
OpenEye OEToolkits 1.7.0CC(C)(C)c1cc(n(n1)c2ccc3c(c2)cccn3)NC(=O)Nc4ccc(cc4F)Oc5ccnc(c5)C(=O)NC

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InChI

InChI 1.03InChI=1S/C30H28FN7O3/c1-30(2,3)26-17-27(38(37-26)19-7-9-23-18(14-19)6-5-12-33-23)36-29(40)35-24-10-8-20(15-22(24)31)41-21-11-13-34-25(16-21)28(39)32-4/h5-17H,1-4H3,(H,32,39)(H2,35,36,40)

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InChIKey

InChI 1.03WVXNSAVVKYZVOE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[4-({[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
OpenEye OEToolkits 1.7.04-[4-[(5-tert-butyl-2-quinolin-6-yl-pyrazol-3-yl)carbamoylamino]-3-fluoro-phenoxy]-N-methyl-pyridine-2-carboxamide

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PDB entries

Showing all 6 items

PDB-3qri:
The crystal structure of human abl1 kinase domain in complex with DCC-2036

PDB-3qrj:
The crystal structure of human abl1 kinase domain T315I mutant in complex with DCC-2036

PDB-5g6v:
Crystal structure of the PCTAIRE1 kinase in complex with inhibitor

PDB-6cnh:
Human PRPF4B in complex with Rebastinib

PDB-6mwe:
CRYSTAL STRUCTURE OF TIE2 IN COMPLEX WITH DECIPERA COMPOUND DP1919

PDB-8u8b:
Cryo-EM structure of LRRK2 bound to type II inhibitor rebastinib

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