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- ChemComp-JI1: 3-({(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl}amino)... -

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Basic information

EntryDatabase: PDB chemical components / ID: JI1
NameName: 3-({(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl}amino)propan-1-ol
Synonyms: (+-)-3-{cis-4'-[(6"-aminopyridin-2"-yl)methyl]pyrrolidin-3'-ylamino}propan-1-ol

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Chemical information

Composition
Formula: C13H22N4O / Number of atoms: 40 / Formula weight: 250.34 / Formal charge: 0
Others

3b3m

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JI1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3B3M
History
Create componentOct 23, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / PubChem / 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 10.04n1c(N)cccc1CC2CNCC2NCCCO
CACTVS 3.341Nc1cccc(C[CH]2CNC[CH]2NCCCO)n1
OpenEye OEToolkits 1.5.0c1cc(nc(c1)N)CC2CNCC2NCCCO

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SMILES CANONICAL

CACTVS 3.341Nc1cccc(C[C@H]2CNC[C@H]2NCCCO)n1
OpenEye OEToolkits 1.5.0c1cc(nc(c1)N)C[C@H]2CNC[C@H]2NCCCO

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InChI

InChI 1.03InChI=1S/C13H22N4O/c14-13-4-1-3-11(17-13)7-10-8-15-9-12(10)16-5-2-6-18/h1,3-4,10,12,15-16,18H,2,5-9H2,(H2,14,17)/t10-,12+/m0/s1

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InChIKey

InChI 1.03SJAGNBCHAAJNEQ-CMPLNLGQSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-({(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl}amino)propan-1-ol
OpenEye OEToolkits 1.5.03-[[(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl]amino]propan-1-ol

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PDB entries

Showing all 1 items

PDB-3b3m:
Structure of neuronal NOS heme domain in complex with a inhibitor (+-)-3-{cis-4'-[(6"-aminopyridin-2"-yl)methyl]pyrrolidin-3'-ylamino}propan-1-ol

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