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- ChemComp-XXZ: 1-[4-(AMINOMETHYL)BENZOYL]-5'-FLUORO-1'H-SPIRO[PIPERIDINE-4,2'-QU... -

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Basic information

EntryDatabase: PDB chemical components / ID: XXZ
NameName: 1-[4-(aminomethyl)benzoyl]-5'-fluoro-1'H-spiro[piperidine-4,2'-quinazolin]-4'-amine
Synonyms: AR-C120011

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Chemical information

Composition
Formula: C20H22FN5O / Number of atoms: 49 / Formula weight: 367.42 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: XXZ
History
Create componentApr 27, 2006
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / PubChem / 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 10.04O=C(c1ccc(cc1)CN)N4CCC3(N=C(c2c(cccc2F)N3)N)CC4
CACTVS 3.341NCc1ccc(cc1)C(=O)N2CCC3(CC2)Nc4cccc(F)c4C(=N3)N
OpenEye OEToolkits 1.5.0c1cc2c(c(c1)F)C(=NC3(N2)CCN(CC3)C(=O)c4ccc(cc4)CN)N

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SMILES CANONICAL

CACTVS 3.341NCc1ccc(cc1)C(=O)N2CCC3(CC2)Nc4cccc(F)c4C(=N3)N
OpenEye OEToolkits 1.5.0c1cc2c(c(c1)F)C(=NC3(N2)CCN(CC3)C(=O)c4ccc(cc4)CN)N

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InChI

InChI 1.03InChI=1S/C20H22FN5O/c21-15-2-1-3-16-17(15)18(23)25-20(24-16)8-10-26(11-9-20)19(27)14-6-4-13(12-22)5-7-14/h1-7,24H,8-12,22H2,(H2,23,25)

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InChIKey

InChI 1.03SFPCNWQWKOUNRT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-{[4-(aminomethyl)phenyl]carbonyl}-5'-fluoro-1'H-spiro[piperidine-4,2'-quinazolin]-4'-amine
OpenEye OEToolkits 1.5.0(4-amino-5-fluoro-spiro[1H-quinazoline-2,4'-piperidine]-1'-yl)-[4-(aminomethyl)phenyl]methanone

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PDB entries

Showing all 1 items

PDB-3e65:
Murine INOS dimer with HEME, pterin and inhibitor AR-C120011

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