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- ChemComp-JI7: N-{(3R,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: JI7
NameName: N-{(3R,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-(3-chlorobenzyl)ethane-1,2-diamine
Synonyms: (+-)-N1-{trans-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-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
Others

3b3p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JI7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3B3P
History
Create componentOct 23, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / 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 10.04Clc1cccc(c1)CNCCNC2C(CNC2)Cc3nc(N)cc(c3)C
CACTVS 3.341Cc1cc(N)nc(C[CH]2CNC[CH]2NCCNCc3cccc(Cl)c3)c1
OpenEye OEToolkits 1.5.0Cc1cc(nc(c1)N)CC2CNCC2NCCNCc3cccc(c3)Cl

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SMILES CANONICAL

CACTVS 3.341Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCc3cccc(Cl)c3)c1
OpenEye OEToolkits 1.5.0Cc1cc(nc(c1)N)C[C@H]2CNC[C@@H]2NCCNCc3cccc(c3)Cl

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InChI

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

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InChIKey

InChI 1.03VWCMAGONQJHIJZ-LPHOPBHVSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 2 items

PDB-3b3p:
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-3dqt:
Structure of endothelial NOS heme domain in complex with a inhibitor (+-)-N1-{trans-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-chlorobenzyl)ethane-1,2-diamine

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