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- ChemComp-AAX: N-(CYCLOPROPYLMETHYL)-4-(METHYLOXY)-3-({5-[3-(3-PYRIDINYL)PHENYL]... -

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Basic information

EntryDatabase: PDB chemical components / ID: AAX
NameName: N-(cyclopropylmethyl)-4-(methyloxy)-3-({5-[3-(3-pyridinyl)phenyl]-1,3-oxazol-2-yl}amino)benzenesulfonamide

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Chemical information

Composition
Formula: C25H24N4O4S / Number of atoms: 58 / Formula weight: 476.547 / Formal charge: 0
Others

1y6b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AAX / Model coordinates PDB-ID: 1Y6B
History
Create componentDec 9, 2004
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 10.04O=S(=O)(NCC1CC1)c2cc(c(OC)cc2)Nc3ncc(o3)c5cccc(c4cccnc4)c5
CACTVS 3.341COc1ccc(cc1Nc2oc(cn2)c3cccc(c3)c4cccnc4)[S](=O)(=O)NCC5CC5
OpenEye OEToolkits 1.5.0COc1ccc(cc1Nc2ncc(o2)c3cccc(c3)c4cccnc4)S(=O)(=O)NCC5CC5

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SMILES CANONICAL

CACTVS 3.341COc1ccc(cc1Nc2oc(cn2)c3cccc(c3)c4cccnc4)[S](=O)(=O)NCC5CC5
OpenEye OEToolkits 1.5.0COc1ccc(cc1Nc2ncc(o2)c3cccc(c3)c4cccnc4)S(=O)(=O)NCC5CC5

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InChI

InChI 1.03InChI=1S/C25H24N4O4S/c1-32-23-10-9-21(34(30,31)28-14-17-7-8-17)13-22(23)29-25-27-16-24(33-25)19-5-2-4-18(12-19)20-6-3-11-26-15-20/h2-6,9-13,15-17,28H,7-8,14H2,1H3,(H,27,29)

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InChIKey

InChI 1.03KRGKAARWVPUWSY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(cyclopropylmethyl)-4-methoxy-3-{[5-(3-pyridin-3-ylphenyl)-1,3-oxazol-2-yl]amino}benzenesulfonamide
OpenEye OEToolkits 1.5.0N-(cyclopropylmethyl)-4-methoxy-3-[[5-(3-pyridin-3-ylphenyl)-1,3-oxazol-2-yl]amino]benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-1y6b:
Crystal structure of VEGFR2 in complex with a 2-anilino-5-aryl-oxazole inhibitor

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