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- ChemComp-0S8: 5-bromo-N~4~-[3-(3-methoxypropyl)-1H-pyrazol-5-yl]-N~2~-[(3-methy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0S8
NameName: 5-bromo-N~4~-[3-(3-methoxypropyl)-1H-pyrazol-5-yl]-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine

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Chemical information

Composition
Formula: C16H20BrN7O2 / Number of atoms: 46 / Formula weight: 422.28 / Formal charge: 0
Others

4f64

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0S8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4F64
History
Create componentMay 17, 2012
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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 12.01Brc1c(nc(nc1)NCc2onc(c2)C)Nc3cc(nn3)CCCOC
CACTVS 3.370COCCCc1cc([nH]n1)Nc2nc(NCc3onc(C)c3)ncc2Br
OpenEye OEToolkits 1.7.6Cc1cc(on1)CNc2ncc(c(n2)Nc3cc(n[nH]3)CCCOC)Br

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SMILES CANONICAL

CACTVS 3.370COCCCc1cc([nH]n1)Nc2nc(NCc3onc(C)c3)ncc2Br
OpenEye OEToolkits 1.7.6Cc1cc(on1)CNc2ncc(c(n2)Nc3cc(n[nH]3)CCCOC)Br

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InChI

InChI 1.03InChI=1S/C16H20BrN7O2/c1-10-6-12(26-24-10)8-18-16-19-9-13(17)15(21-16)20-14-7-11(22-23-14)4-3-5-25-2/h6-7,9H,3-5,8H2,1-2H3,(H3,18,19,20,21,22,23)

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InChIKey

InChI 1.03GRMVXENVVBTWDY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-bromo-N~4~-[3-(3-methoxypropyl)-1H-pyrazol-5-yl]-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
OpenEye OEToolkits 1.7.65-bromanyl-N4-[3-(3-methoxypropyl)-1H-pyrazol-5-yl]-N2-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine

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PDB entries

Showing all 1 items

PDB-4f64:
Crystal structure of Human Fibroblast Growth Factor Receptor 1 Kinase domain in complex with compound 6

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