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- ChemComp-38O: 4-amino-5-fluoro-3-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 38O
NameName: 4-amino-5-fluoro-3-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]quinolin-2(1H)-one
Synonyms: Dovitinib

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Chemical information

Composition
Formula: C21H21FN6O / Number of atoms: 50 / Formula weight: 392.429 / Formal charge: 0
Others

4tyi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 38O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4TYI
History
Create componentJul 9, 2014
Modify descriptorSep 5, 2014
Initial releaseSep 24, 2014
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChemicalBook / DrugBank / HMDB / Nikkaji / 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 12.01Fc1cccc2c1C(N)=C(C(=O)N2)c4nc5cc(N3CCN(C)CC3)ccc5n4
CACTVS 3.385CN1CCN(CC1)c2ccc3[nH]c(nc3c2)C4=C(N)c5c(F)cccc5NC4=O
OpenEye OEToolkits 1.9.2CN1CCN(CC1)c2ccc3c(c2)nc([nH]3)C4=C(c5c(cccc5F)NC4=O)N

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)c2ccc3[nH]c(nc3c2)C4=C(N)c5c(F)cccc5NC4=O
OpenEye OEToolkits 1.9.2CN1CCN(CC1)c2ccc3c(c2)nc([nH]3)C4=C(c5c(cccc5F)NC4=O)N

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InChI

InChI 1.03InChI=1S/C21H21FN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29)

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InChIKey

InChI 1.03PIQCTGMSNWUMAF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-amino-5-fluoro-3-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]quinolin-2(1H)-one
OpenEye OEToolkits 1.9.24-azanyl-5-fluoranyl-3-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one

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PDB entries

Showing all 7 items

4tyi

5a46

5am6

5am7

5owq

7akg

7qq6

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