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- ChemComp-9AF: dimethyl 4-{3-[({3-[4-(3-methoxyphenyl)piperidin-1-yl]propyl}carb... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9AF
NameName: dimethyl 4-{3-[({3-[4-(3-methoxyphenyl)piperidin-1-yl]propyl}carbamoyl)amino]phenyl}-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

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Chemical information

Composition
Formula: C33H42N4O6 / Number of atoms: 85 / Formula weight: 590.71 / Formal charge: 0
Others

5zbh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9AF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ZBH
History
Create componentFeb 15, 2018
Initial releaseApr 25, 2018
External linksUniChem / ChemSpider / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / 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 12.01C(C=1C(C(=C(C)NC=1C)C(OC)=O)c4cccc(NC(NCCCN2CCC(CC2)c3cccc(c3)OC)=O)c4)(=O)OC
CACTVS 3.385COC(=O)C1=C(C)NC(=C(C1c2cccc(NC(=O)NCCCN3CCC(CC3)c4cccc(OC)c4)c2)C(=O)OC)C
OpenEye OEToolkits 2.0.6CC1=C(C(C(=C(N1)C)C(=O)OC)c2cccc(c2)NC(=O)NCCCN3CCC(CC3)c4cccc(c4)OC)C(=O)OC

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SMILES CANONICAL

CACTVS 3.385COC(=O)C1=C(C)NC(=C(C1c2cccc(NC(=O)NCCCN3CCC(CC3)c4cccc(OC)c4)c2)C(=O)OC)C
OpenEye OEToolkits 2.0.6CC1=C(C(C(=C(N1)C)C(=O)OC)c2cccc(c2)NC(=O)NCCCN3CCC(CC3)c4cccc(c4)OC)C(=O)OC

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InChI

InChI 1.03InChI=1S/C33H42N4O6/c1-21-28(31(38)42-4)30(29(22(2)35-21)32(39)43-5)25-10-6-11-26(19-25)36-33(40)34-15-8-16-37-17-13-23(14-18-37)24-9-7-12-27(20-24)41-3/h6-7,9-12,19-20,23,30,35H,8,13-18H2,1-5H3,(H2,34,36,40)

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InChIKey

InChI 1.03WMYSXJSJXZFODY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01dimethyl 4-{3-[({3-[4-(3-methoxyphenyl)piperidin-1-yl]propyl}carbamoyl)amino]phenyl}-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
OpenEye OEToolkits 2.0.6dimethyl 4-[3-[3-[4-(3-methoxyphenyl)piperidin-1-yl]propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

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PDB entries

Showing all 1 items

PDB-5zbh:
The Crystal Structure of Human Neuropeptide Y Y1 Receptor with BMS-193885

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