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- ChemComp-HW1: 6-[5-({(3R,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin... -

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Basic information

EntryDatabase: PDB chemical components / ID: HW1
NameName: 6-[5-({(3R,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}oxy)pentyl]-4-methylpyridin-2-amine

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Chemical information

Composition
Formula: C22H33N5O / Number of atoms: 61 / Formula weight: 383.53 / Formal charge: 0
Others

4eux

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HW1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4EUX
History
Create componentMay 9, 2012
External linksUniChem / ChemSpider / BindingDB / 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 12.01O(CCCCCc1nc(N)cc(c1)C)C2C(CNC2)Cc3nc(N)cc(c3)C
CACTVS 3.370Cc1cc(N)nc(CCCCCO[CH]2CNC[CH]2Cc3cc(C)cc(N)n3)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCCCCOC2CNCC2Cc3cc(cc(n3)N)C

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SMILES CANONICAL

CACTVS 3.370Cc1cc(N)nc(CCCCCO[C@H]2CNC[C@H]2Cc3cc(C)cc(N)n3)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCCCCO[C@H]2CNC[C@H]2Cc3cc(cc(n3)N)C

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InChI

InChI 1.03InChI=1S/C22H33N5O/c1-15-8-18(26-21(23)10-15)6-4-3-5-7-28-20-14-25-13-17(20)12-19-9-16(2)11-22(24)27-19/h8-11,17,20,25H,3-7,12-14H2,1-2H3,(H2,23,26)(H2,24,27)/t17-,20+/m1/s1

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InChIKey

InChI 1.03WKAYHKZPKWNKSL-XLIONFOSSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-[5-({(3R,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}oxy)pentyl]-4-methylpyridin-2-amine
OpenEye OEToolkits 1.7.66-[5-[(3R,4R)-4-[(6-azanyl-4-methyl-pyridin-2-yl)methyl]pyrrolidin-3-yl]oxypentyl]-4-methyl-pyridin-2-amine

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PDB entries

Showing all 5 items

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

PDB-4cx2:
Structure of bovine endothelial nitric oxide synthase heme domain in complex with 6-(5-(((3R,4R)-4-((6-AMINO-4-METHYLPYRIDIN-2-YL)METHYL) PYRROLIDIN-3-YL)OXY)PENTYL)-4-METHYLPYRIDIN-2-AMINE

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

PDB-4ug8:
Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 6-(5-((3R,4R)-4-((6-azanyl-4-methyl-pyridin-2-yl)methyl)pyrrolidin-3- yl)oxypentyl)-4-methyl-pyridin-2-amine

PDB-4ugw:
Structure of Y357F Bacillus subtilis Nitric Oxide Synthase in complex with 6-(5-((3R,4R)-4-((6-azanyl-4-methyl-pyridin-2-yl)methyl) pyrrolidin-3-yl)oxypentyl)-4-methyl-pyridin-2-amine

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