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- ChemComp-X2D: 6-{[(3R,4R)-4-(2-{[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]amino}et... -

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Basic information

EntryDatabase: PDB chemical components / ID: X2D
NameName: 6-{[(3R,4R)-4-(2-{[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine

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Chemical information

Composition
Formula: C22H29ClN4O / Number of atoms: 57 / Formula weight: 400.945 / Formal charge: 0
Others

3rql

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: X2D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RQL
History
Create componentApr 29, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 12.01Clc1cccc(c1)C4CC4NCCOC2C(CNC2)Cc3nc(N)cc(c3)C
CACTVS 3.370Cc1cc(N)nc(C[CH]2CNC[CH]2OCCN[CH]3C[CH]3c4cccc(Cl)c4)c1
OpenEye OEToolkits 1.7.2Cc1cc(nc(c1)N)CC2CNCC2OCCNC3CC3c4cccc(c4)Cl

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SMILES CANONICAL

CACTVS 3.370Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCN[C@@H]3C[C@H]3c4cccc(Cl)c4)c1
OpenEye OEToolkits 1.7.2Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCN[C@@H]3C[C@H]3c4cccc(c4)Cl

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InChI

InChI 1.03InChI=1S/C22H29ClN4O/c1-14-7-18(27-22(24)8-14)10-16-12-25-13-21(16)28-6-5-26-20-11-19(20)15-3-2-4-17(23)9-15/h2-4,7-9,16,19-21,25-26H,5-6,10-13H2,1H3,(H2,24,27)/t16-,19+,20-,21+/m1/s1

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InChIKey

InChI 1.03SLFXGXAWJWFFCO-RCOXNQKVSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-{[(3R,4R)-4-(2-{[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
OpenEye OEToolkits 1.7.26-[[(3R,4R)-4-[2-[[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methyl-pyridin-2-amine

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PDB entries

Showing all 2 items

PDB-3rql:
Structure of the neuronal nitric oxide synthase heme domain in complex with 6-(((3R,4R)-4-(2-((1S,2R/1R,2S)-2-(3-Clorophenyl)cyclopropylamino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine

PDB-3rqo:
Structure of the endothelial nitric oxide synthase heme domain in complex with 6-(((3R,4R)-4-(2-((1S,2R/1R,2S)-2-(3-Clorophenyl)cyclopropylamino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine

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