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- ChemComp-38P: 4-{[5-(cyclopropylcarbamoyl)-2-methylphenyl]amino}-5-methyl-N-pro... -

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Basic information

EntryDatabase: PDB chemical components / ID: 38P
NameName: 4-{[5-(cyclopropylcarbamoyl)-2-methylphenyl]amino}-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

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Chemical information

Composition
Formula: C22H26N6O2 / Number of atoms: 56 / Formula weight: 406.481 / Formal charge: 0
Others

3mvl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 38P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3MVL
History
Create componentMay 7, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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(NC1CC1)c2cc(c(cc2)C)Nc3ncnn4cc(c(c34)C)C(=O)NCCC
CACTVS 3.370CCCNC(=O)c1cn2ncnc(Nc3cc(ccc3C)C(=O)NC4CC4)c2c1C
OpenEye OEToolkits 1.7.0CCCNC(=O)c1cn2c(c1C)c(ncn2)Nc3cc(ccc3C)C(=O)NC4CC4

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SMILES CANONICAL

CACTVS 3.370CCCNC(=O)c1cn2ncnc(Nc3cc(ccc3C)C(=O)NC4CC4)c2c1C
OpenEye OEToolkits 1.7.0CCCNC(=O)c1cn2c(c1C)c(ncn2)Nc3cc(ccc3C)C(=O)NC4CC4

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InChI

InChI 1.03InChI=1S/C22H26N6O2/c1-4-9-23-22(30)17-11-28-19(14(17)3)20(24-12-25-28)27-18-10-15(6-5-13(18)2)21(29)26-16-7-8-16/h5-6,10-12,16H,4,7-9H2,1-3H3,(H,23,30)(H,26,29)(H,24,25,27)

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InChIKey

InChI 1.03GDTQLZHHDRRBEB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[5-(cyclopropylcarbamoyl)-2-methylphenyl]amino}-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
OpenEye OEToolkits 1.7.04-[[5-(cyclopropylcarbamoyl)-2-methyl-phenyl]amino]-5-methyl-N-propyl-pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

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PDB entries

Showing all 1 items

PDB-3mvl:
P38 Alpha Map Kinase complexed with pyrrolotriazine inhibitor 7K

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