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- ChemComp-HLW: 3-(3-chlorophenyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: HLW
NameName: 3-(3-chlorophenyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}propan-1-amine
Synonyms: N-2-(2-(1H-IMIDAZOL-1-YL)PYRIMIDIN-4-YL)ETHYL-3-(3-CHLOROPHENYL)PROPAN-1-AMINE

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Chemical information

Composition
Formula: C18H20ClN5 / Number of atoms: 44 / Formula weight: 341.838 / Formal charge: 0
Others

4v3y

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HLW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4V3Y
History
Create componentOct 21, 2014
Modify synonymsOct 30, 2014
Initial releaseDec 24, 2014
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

ACDLabs 12.01Clc1cccc(c1)CCCNCCc2nc(ncc2)n3ccnc3
CACTVS 3.385Clc1cccc(CCCNCCc2ccnc(n2)n3ccnc3)c1
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Cl)CCCNCCc2ccnc(n2)n3ccnc3

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SMILES CANONICAL

CACTVS 3.385Clc1cccc(CCCNCCc2ccnc(n2)n3ccnc3)c1
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Cl)CCCNCCc2ccnc(n2)n3ccnc3

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InChI

InChI 1.03InChI=1S/C18H20ClN5/c19-16-5-1-3-15(13-16)4-2-8-20-9-6-17-7-10-22-18(23-17)24-12-11-21-14-24/h1,3,5,7,10-14,20H,2,4,6,8-9H2

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InChIKey

InChI 1.03VPDCBONBBAYCIG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(3-chlorophenyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}propan-1-amine
OpenEye OEToolkits 1.7.63-(3-chlorophenyl)-N-[2-(2-imidazol-1-ylpyrimidin-4-yl)ethyl]propan-1-amine

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PDB entries

Showing all 2 items

PDB-4d36:
Structure of bovine endothelial nitric oxide synthase heme domain in complex with N-2-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)ethyl-3-(3- chlorophenyl)propan-1-amine

PDB-4v3y:
Structure of rat neuronal nitric oxide synthase heme domain in complex with N-2-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)ethyl-3-(3- chlorophenyl)propan-1-amine

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