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- ChemComp-HW8: 4-methyl-6-{[(3R,4R)-4-{[5-(pyridin-2-yl)pentyl]oxy}pyrrolidin-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: HW8
NameName: 4-methyl-6-{[(3R,4R)-4-{[5-(pyridin-2-yl)pentyl]oxy}pyrrolidin-3-yl]methyl}pyridin-2-amine

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Chemical information

Composition
Formula: C21H30N4O / Number of atoms: 56 / Formula weight: 354.489 / Formal charge: 0
Others

3ufu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HW8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3UFU
History
Create componentNov 23, 2011
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 12.01O(CCCCCc1ncccc1)C2C(CNC2)Cc3nc(N)cc(c3)C
CACTVS 3.370Cc1cc(N)nc(C[CH]2CNC[CH]2OCCCCCc3ccccn3)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CC2CNCC2OCCCCCc3ccccn3

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SMILES CANONICAL

CACTVS 3.370Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCCCCc3ccccn3)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCCCCc3ccccn3

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InChI

InChI 1.03InChI=1S/C21H30N4O/c1-16-11-19(25-21(22)12-16)13-17-14-23-15-20(17)26-10-6-2-3-7-18-8-4-5-9-24-18/h4-5,8-9,11-12,17,20,23H,2-3,6-7,10,13-15H2,1H3,(H2,22,25)/t17-,20+/m1/s1

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InChIKey

InChI 1.03CSFKTRORRCGDRY-XLIONFOSSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-methyl-6-{[(3R,4R)-4-{[5-(pyridin-2-yl)pentyl]oxy}pyrrolidin-3-yl]methyl}pyridin-2-amine
OpenEye OEToolkits 1.7.64-methyl-6-[[(3R,4R)-4-(5-pyridin-2-ylpentoxy)pyrrolidin-3-yl]methyl]pyridin-2-amine

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PDB entries

Showing all 4 items

PDB-3ufu:
Structure of rat nitric oxide synthase heme domain in complex with 4-methyl-6-(((3R,4R)-4-((5-(pyridin-2-yl)pentyl)oxy)pyrrolidin-3-yl)methyl)pyridin-2-amine

PDB-4cwv:
Structure of bovine endothelial nitric oxide synthase heme domain in complex with 4-METHYL-6-(((3R,4R)-4-((5-(PYRIDIN-2-YL)PENTYL)OXY) PYRROLIDIN-3-YL)METHYL)PYRIDIN-2-AMINE

PDB-4cx3:
Structure of rat neuronal nitric oxide synthase M336V D597N mutant heme domain in complex with 4-METHYL-6-(((3R,4R)-4-((5-(PYRIDIN-2-YL) PENTYL)OXY)PYRROLIDIN-3-YL)METHYL)PYRIDIN-2-AMINE

PDB-4cx5:
Structure of rat neuronal nitric oxide synthase H341L mutant heme domain in complex with 4-METHYL-6-(((3R,4R)-4-((5-(PYRIDIN-2-YL) PENTYL)OXY)PYRROLIDIN-3-YL)METHYL)PYRIDIN-2-AMINE

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