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- ChemComp-JI2: N-{(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl}ethane-... -

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Basic information

EntryDatabase: PDB chemical components / ID: JI2
NameName: N-{(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl}ethane-1,2-diamine
Synonyms: (+-)-N1-{cis-4'-[(6"-aminopyridin-2"-yl)methyl]pyrrolidin-3'-yl}ethane-1,2-diamine

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Chemical information

Composition
Formula: C12H21N5 / Number of atoms: 38 / Formula weight: 235.329 / Formal charge: 0
Others

3b3n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JI2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3B3N
History
Create componentOct 23, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
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Details

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SMILES

ACDLabs 10.04n1c(N)cccc1CC2CNCC2NCCN
CACTVS 3.341NCCN[CH]1CNC[CH]1Cc2cccc(N)n2
OpenEye OEToolkits 1.5.0c1cc(nc(c1)N)CC2CNCC2NCCN

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SMILES CANONICAL

CACTVS 3.341NCCN[C@@H]1CNC[C@@H]1Cc2cccc(N)n2
OpenEye OEToolkits 1.5.0c1cc(nc(c1)N)C[C@H]2CNC[C@H]2NCCN

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InChI

InChI 1.03InChI=1S/C12H21N5/c13-4-5-16-11-8-15-7-9(11)6-10-2-1-3-12(14)17-10/h1-3,9,11,15-16H,4-8,13H2,(H2,14,17)/t9-,11+/m0/s1

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InChIKey

InChI 1.03BETYXZSFUFTOLC-GXSJLCMTSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl}ethane-1,2-diamine
OpenEye OEToolkits 1.5.0N-[(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine

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PDB entries

Showing all 2 items

PDB-3b3n:
Structure of neuronal NOS heme domain in complex with a inhibitor (+-)-N1-{cis-4'-[(6"-aminopyridin-2"-yl)methyl]pyrrolidin-3'-yl}ethane-1,2-diamine

PDB-3dqr:
Structure of neuronal NOS D597N/M336V mutant heme domain in complex with a inhibitor (+-)-N1-{cis-4'-[(6"-aminopyridin-2"-yl)methyl]pyrrolidin-3'-yl}ethane-1,2-diamine

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