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- ChemComp-L5Z: (1R,2R)-2-(3-fluorobenzyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: L5Z
NameName: (1R,2R)-2-(3-fluorobenzyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}cyclopropanamine

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Chemical information

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

4d2y

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L5Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4D2Y
History
Create componentOct 21, 2014
Modify synonymsOct 30, 2014
Modify synonymsNov 12, 2014
Initial releaseDec 24, 2014
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 12.01Fc1cccc(c1)CC4CC4NCCc2nc(ncc2)n3ccnc3
CACTVS 3.385Fc1cccc(C[CH]2C[CH]2NCCc3ccnc(n3)n4ccnc4)c1
OpenEye OEToolkits 1.7.6c1cc(cc(c1)F)CC2CC2NCCc3ccnc(n3)n4ccnc4

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SMILES CANONICAL

CACTVS 3.385Fc1cccc(C[C@@H]2C[C@H]2NCCc3ccnc(n3)n4ccnc4)c1
OpenEye OEToolkits 1.7.6c1cc(cc(c1)F)C[C@@H]2C[C@H]2NCCc3ccnc(n3)n4ccnc4

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InChI

InChI 1.03InChI=1S/C19H20FN5/c20-16-3-1-2-14(11-16)10-15-12-18(15)22-6-4-17-5-7-23-19(24-17)25-9-8-21-13-25/h1-3,5,7-9,11,13,15,18,22H,4,6,10,12H2/t15-,18-/m1/s1

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InChIKey

InChI 1.03CYEVFFVOLRMDHH-CRAIPNDOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2R)-2-(3-fluorobenzyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}cyclopropanamine
OpenEye OEToolkits 1.7.6(1R,2R)-2-[(3-fluorophenyl)methyl]-N-[2-(2-imidazol-1-ylpyrimidin-4-yl)ethyl]cyclopropan-1-amine

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PDB entries

Showing all 2 items

PDB-4d2y:
Structure of rat neuronal nitric oxide synthase heme domain in complex with (1R,2R)-2-(3-fluorobenzyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}cyclopropanamine

PDB-4d38:
Structure of bovine endothelial nitric oxide synthase heme domain in complex with (1R,2R)-2-(3-fluorobenzyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}cyclopropanamine

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