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- ChemComp-SB5: 4-(FLUOROPHENYL)-1-CYCLOPROPYLMETHYL-5-(2-AMINO-4-PYRIMIDINYL)IMI... -

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Basic information

EntryDatabase: PDB chemical components / ID: SB5
NameName: 4-(fluorophenyl)-1-cyclopropylmethyl-5-(2-amino-4-pyrimidinyl)imidazole

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Chemical information

Composition
Formula: C17H16FN5 / Number of atoms: 39 / Formula weight: 309.341 / Formal charge: 0
Others

1bmk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SB5 / Model coordinates PDB-ID: 1BMK
History
Create componentJul 8, 1999
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04Fc4ccc(c1ncn(c1c2nc(ncc2)N)CC3CC3)cc4
CACTVS 3.341Nc1nccc(n1)c2n(CC3CC3)cnc2c4ccc(F)cc4
OpenEye OEToolkits 1.5.0c1cc(ccc1c2c(n(cn2)CC3CC3)c4ccnc(n4)N)F

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SMILES CANONICAL

CACTVS 3.341Nc1nccc(n1)c2n(CC3CC3)cnc2c4ccc(F)cc4
OpenEye OEToolkits 1.5.0c1cc(ccc1c2c(n(cn2)CC3CC3)c4ccnc(n4)N)F

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InChI

InChI 1.03InChI=1S/C17H16FN5/c18-13-5-3-12(4-6-13)15-16(14-7-8-20-17(19)22-14)23(10-21-15)9-11-1-2-11/h3-8,10-11H,1-2,9H2,(H2,19,20,22)

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InChIKey

InChI 1.03DFEYXQGDDCDXJK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-[1-(cyclopropylmethyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-amine
OpenEye OEToolkits 1.5.04-[3-(cyclopropylmethyl)-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine

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PDB entries

Showing all 1 items

PDB-1bmk:
THE COMPLEX STRUCTURE OF THE MAP KINASE P38/SB218655

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