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- ChemComp-JI3: N-{(3S,4S)-4-[(6-AMINO-4-METHYLPYRIDIN-2-YL)METHYL]PYRROLIDIN-3-Y... -

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Basic information

EntryDatabase: PDB chemical components / ID: JI3
NameName: N-{(3S,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-(4-chlorobenzyl)ethane-1,2-diamine

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Chemical information

Composition
Formula: C20H28ClN5 / Number of atoms: 54 / Formula weight: 373.923 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: JI3 / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentDec 13, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / 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 10.04Clc1ccc(cc1)CNCCNC2C(CNC2)Cc3nc(N)cc(c3)C
CACTVS 3.341Cc1cc(N)nc(C[CH]2CNC[CH]2NCCNCc3ccc(Cl)cc3)c1
OpenEye OEToolkits 1.5.0Cc1cc(nc(c1)N)CC2CNCC2NCCNCc3ccc(cc3)Cl

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SMILES CANONICAL

CACTVS 3.341Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc3ccc(Cl)cc3)c1
OpenEye OEToolkits 1.5.0Cc1cc(nc(c1)N)C[C@H]2CNC[C@H]2NCCNCc3ccc(cc3)Cl

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InChI

InChI 1.03InChI=1S/C20H28ClN5/c1-14-8-18(26-20(22)9-14)10-16-12-24-13-19(16)25-7-6-23-11-15-2-4-17(21)5-3-15/h2-5,8-9,16,19,23-25H,6-7,10-13H2,1H3,(H2,22,26)/t16-,19+/m0/s1

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InChIKey

InChI 1.03JDRSQGJWTVRNGM-QFBILLFUSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{(3S,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-(4-chlorobenzyl)ethane-1,2-diamine
OpenEye OEToolkits 1.5.0N-[(3S,4S)-4-[(6-amino-4-methyl-pyridin-2-yl)methyl]pyrrolidin-3-yl]-N'-[(4-chlorophenyl)methyl]ethane-1,2-diamine

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PDB entries

Showing all 2 items

PDB-3b3o:
Structure of neuronal nos heme domain in complex with a inhibitor (+-)-n1-{cis-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-n2-(4'-chlorobenzyl)ethane-1,2-diamine

PDB-3dqs:
Structure of endothelial NOS heme domain in complex with a inhibitor (+-)-N1-{cis-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(4'-chlorobenzyl)ethane-1,2-diamine

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