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- ChemComp-JDC: (3R)-7-hydroxy-N-{(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethy... -

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Basic information

EntryDatabase: PDB chemical components / ID: JDC
NameName: (3R)-7-hydroxy-N-{(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
Commentantagonist*YM

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Chemical information

Composition
Formula: C28H39N3O3 / Number of atoms: 73 / Formula weight: 465.628 / Formal charge: 0
Others

4djh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JDC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4DJH
History
Create componentFeb 2, 2012
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / CompTox / GtoPharmacology / Nikkaji / 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 12.01O=C(NC(CN2CCC(c1cccc(O)c1)(C(C2)C)C)C(C)C)C4NCc3cc(O)ccc3C4
CACTVS 3.370CC(C)[CH](CN1CC[C](C)([CH](C)C1)c2cccc(O)c2)NC(=O)[CH]3Cc4ccc(O)cc4CN3
OpenEye OEToolkits 1.7.6CC1CN(CCC1(C)c2cccc(c2)O)CC(C(C)C)NC(=O)C3Cc4ccc(cc4CN3)O

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SMILES CANONICAL

CACTVS 3.370CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)c2cccc(O)c2)NC(=O)[C@H]3Cc4ccc(O)cc4CN3
OpenEye OEToolkits 1.7.6C[C@H]1CN(CC[C@@]1(C)c2cccc(c2)O)C[C@H](C(C)C)NC(=O)[C@H]3Cc4ccc(cc4CN3)O

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InChI

InChI 1.03InChI=1S/C28H39N3O3/c1-18(2)26(30-27(34)25-13-20-8-9-24(33)12-21(20)15-29-25)17-31-11-10-28(4,19(3)16-31)22-6-5-7-23(32)14-22/h5-9,12,14,18-19,25-26,29,32-33H,10-11,13,15-17H2,1-4H3,(H,30,34)/t19-,25+,26+,28+/m0/s1

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InChIKey

InChI 1.03ZLVXBBHTMQJRSX-VMGNSXQWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R)-7-hydroxy-N-{(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
OpenEye OEToolkits 1.7.6(3R)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-piperidin-1-yl]-3-methyl-butan-2-yl]-7-oxidanyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

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PDB entries

Showing all 4 items

PDB-4djh:
Structure of the human kappa opioid receptor in complex with JDTic

PDB-6vi4:
Nanobody-Enabled Monitoring of Kappa Opioid Receptor States

PDB-8vvf:
Kappa opioid receptor:Galphai protein in complex with inverse agonist JDTic

PDB-9d61:
Kappa opioid receptor:Galphai protein in complex with inverse agonist JDTic , no scFv16

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