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- ChemComp-5SF: ~{N}'-(3,5-dimethoxyphenyl)-~{N}'-[3-(1-methylpyrazol-4-yl)quinox... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5SF
NameName: ~{N}'-(3,5-dimethoxyphenyl)-~{N}'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-~{N}-propan-2-yl-ethane-1,2-diamine
Commentmedication, anticancer, inhibitor*YM

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Chemical information

Composition
Formula: C25H30N6O2 / Number of atoms: 63 / Formula weight: 446.545 / Formal charge: 0
Others

5ew8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5SF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EW8
History
Create componentNov 20, 2015
Initial releaseMar 30, 2016
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / DrugBank / GtoPharmacology / HMDB / PubChem / 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

CACTVS 3.385COc1cc(OC)cc(c1)N(CCNC(C)C)c2ccc3ncc(nc3c2)c4cnn(C)c4
OpenEye OEToolkits 2.0.4CC(C)NCCN(c1ccc2c(c1)nc(cn2)c3cnn(c3)C)c4cc(cc(c4)OC)OC

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SMILES CANONICAL

CACTVS 3.385COc1cc(OC)cc(c1)N(CCNC(C)C)c2ccc3ncc(nc3c2)c4cnn(C)c4
OpenEye OEToolkits 2.0.4CC(C)NCCN(c1ccc2c(c1)nc(cn2)c3cnn(c3)C)c4cc(cc(c4)OC)OC

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InChI

InChI 1.03InChI=1S/C25H30N6O2/c1-17(2)26-8-9-31(20-10-21(32-4)13-22(11-20)33-5)19-6-7-23-24(12-19)29-25(15-27-23)18-14-28-30(3)16-18/h6-7,10-17,26H,8-9H2,1-5H3

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InChIKey

InChI 1.03OLAHOMJCDNXHFI-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4~{N}'-(3,5-dimethoxyphenyl)-~{N}'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-~{N}-propan-2-yl-ethane-1,2-diamine

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PDB entries

Showing all 1 items

PDB-5ew8:
FIBROBLAST GROWTH FACTOR RECEPTOR 1 IN COMPLEX WITH JNJ-4275693

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