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- ChemComp-9HL: N-{[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]methyl}-2-[2-(1H-imidaz... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9HL
NameName: N-{[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]methyl}-2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethanamine
Synonyms: 2-(2-(1H-IMIDAZOL-1-YL)PYRIMIDIN-4-YL)-N-(2-(3-FLUOROPHENYL)CYCLOPROPYLMETHYL)ETHAN-1-AMINE

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Chemical information

Composition
Formula: C19H20FN5 / Number of atoms: 45 / Formula weight: 337.394 / Formal charge: 0
Others

4v3z

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9HL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4v3z
History
Create componentOct 21, 2014
Modify synonymsOct 30, 2014
Initial releaseDec 24, 2014
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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 12.01Fc1cccc(c1)C2CC2CNCCc3nc(ncc3)n4ccnc4
CACTVS 3.385Fc1cccc(c1)[CH]2C[CH]2CNCCc3ccnc(n3)n4ccnc4
OpenEye OEToolkits 1.7.6c1cc(cc(c1)F)C2CC2CNCCc3ccnc(n3)n4ccnc4

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SMILES CANONICAL

CACTVS 3.385Fc1cccc(c1)[C@@H]2C[C@H]2CNCCc3ccnc(n3)n4ccnc4
OpenEye OEToolkits 1.7.6c1cc(cc(c1)F)[C@@H]2C[C@H]2CNCCc3ccnc(n3)n4ccnc4

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InChI

InChI 1.03InChI=1S/C19H20FN5/c20-16-3-1-2-14(10-16)18-11-15(18)12-21-6-4-17-5-7-23-19(24-17)25-9-8-22-13-25/h1-3,5,7-10,13,15,18,21H,4,6,11-12H2/t15-,18-/m0/s1

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InChIKey

InChI 1.03GLFSJKKKONEYJI-YJBOKZPZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]methyl}-2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethanamine
OpenEye OEToolkits 1.7.6N-[[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]methyl]-2-(2-imidazol-1-ylpyrimidin-4-yl)ethanamine

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PDB entries

Showing all 2 items

PDB-4d37:
Structure of bovine endothelial nitric oxide synthase heme domain in complex with N-{[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]methyl}-2-[2-(1H-imidazol-1-yl) pyrimidin-4-yl]ethanamine

PDB-4v3z:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 2-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)-N-(2-(3- fluorophenyl)cyclopropylmethyl)ethan-1-amine

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