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- ChemComp-GVB: (3R,4S)-1-(3,4-DIMETHOXYPHENYL)-3-(3-METHYLPHENYL)PIPERIDIN-4-AMINE -

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Basic information

EntryDatabase: PDB chemical components / ID: GVB
NameName: (3R,4S)-1-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)piperidin-4-amine

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Chemical information

Composition
Formula: C20H26N2O2 / Number of atoms: 50 / Formula weight: 326.433 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: GVB / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentFeb 28, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04O(c1c(OC)cc(cc1)N3CCC(N)C(c2cccc(c2)C)C3)C
CACTVS 3.341COc1ccc(cc1OC)N2CC[CH](N)[CH](C2)c3cccc(C)c3
OpenEye OEToolkits 1.5.0Cc1cccc(c1)C2CN(CCC2N)c3ccc(c(c3)OC)OC

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SMILES CANONICAL

CACTVS 3.341COc1ccc(cc1OC)N2CC[C@H](N)[C@@H](C2)c3cccc(C)c3
OpenEye OEToolkits 1.5.0Cc1cccc(c1)[C@@H]2C[N@@](CC[C@@H]2N)c3ccc(c(c3)OC)OC

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InChI

InChI 1.03InChI=1S/C20H26N2O2/c1-14-5-4-6-15(11-14)17-13-22(10-9-18(17)21)16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17-18H,9-10,13,21H2,1-3H3/t17-,18-/m0/s1

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InChIKey

InChI 1.03DQJXBZGPJVSWFI-ROUUACIJSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3R,4S)-1-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)piperidin-4-amine
OpenEye OEToolkits 1.5.0(1R,3R,4S)-1-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)piperidin-4-amine

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PDB entries

Showing all 1 items

PDB-2jid:
Human Dipeptidyl peptidase IV in complex with 1-(3,4-Dimethoxy-phenyl) -3-m-tolyl-piperidine-4-ylamine

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