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- ChemComp-HW9: 4-methyl-6-{[(3R,4R)-4-{[5-(4-methylpyridin-2-yl)pentyl]oxy}pyrro... -

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Basic information

EntryDatabase: PDB chemical components / ID: HW9
NameName: 4-methyl-6-{[(3R,4R)-4-{[5-(4-methylpyridin-2-yl)pentyl]oxy}pyrrolidin-3-yl]methyl}pyridin-2-amine

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Chemical information

Composition
Formula: C22H32N4O / Number of atoms: 59 / Formula weight: 368.516 / Formal charge: 0
Others

3ufv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HW9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3UFV
History
Create componentNov 23, 2011
External linksUniChem / ChemSpider / BindingDB / PubChem / PubChem_TPharma / 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 12.01O(CCCCCc1nccc(c1)C)C2C(CNC2)Cc3nc(N)cc(c3)C
CACTVS 3.370Cc1ccnc(CCCCCO[CH]2CNC[CH]2Cc3cc(C)cc(N)n3)c1
OpenEye OEToolkits 1.7.6Cc1ccnc(c1)CCCCCOC2CNCC2Cc3cc(cc(n3)N)C

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SMILES CANONICAL

CACTVS 3.370Cc1ccnc(CCCCCO[C@H]2CNC[C@H]2Cc3cc(C)cc(N)n3)c1
OpenEye OEToolkits 1.7.6Cc1ccnc(c1)CCCCCO[C@H]2CNC[C@H]2Cc3cc(cc(n3)N)C

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InChI

InChI 1.03InChI=1S/C22H32N4O/c1-16-7-8-25-19(10-16)6-4-3-5-9-27-21-15-24-14-18(21)13-20-11-17(2)12-22(23)26-20/h7-8,10-12,18,21,24H,3-6,9,13-15H2,1-2H3,(H2,23,26)/t18-,21+/m1/s1

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InChIKey

InChI 1.03ZWYPXJQSZOXLSP-NQIIRXRSSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 5 items

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

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

PDB-4cwz:
Structure of bovine endothelial nitric oxide synthase Y477A mutant heme domain in complex with 4-METHYL-6-(((3R,4R)-4-((5-(4- METHYLPYRIDIN-2-YL)PENTYL)OXY)PYRROLIDIN-3-YL)METHYL)PYRIDIN-2-AMINE

PDB-4cx1:
Structure of bovine endothelial nitric oxide synthase L111A mutant heme domain in complex with 4-METHYL-6-(((3R,4R)-4-((5-(4- METHYLPYRIDIN-2-YL)PENTYL)OXY)PYRROLIDIN-3-YL)METHYL)PYRIDIN-2-AMINE

PDB-4cx4:
Structure of rat neuronal nitric oxide synthase M336V D597N mutant heme domain in complex with 4-METHYL-6-(((3R,4R)-4-((5-(4- METHYLPYRIDIN-2-YL)PENTYL)OXY)PYRROLIDIN-3-YL)METHYL)PYRIDIN-2-AMINE

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