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- ChemComp-U9I: methyl (3R)-4-[(3,4-dichlorophenyl)acetyl]-3-[(pyrrolidin-1-yl)me... -

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Basic information

EntryDatabase: PDB chemical components / ID: U9I
NameName: methyl (3R)-4-[(3,4-dichlorophenyl)acetyl]-3-[(pyrrolidin-1-yl)methyl]piperazine-1-carboxylate

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Chemical information

Composition
Formula: C19H25Cl2N3O3 / Number of atoms: 52 / Formula weight: 414.326 / Formal charge: 0
Others

8dzr

Type: non-polymer / PDB classification: HETAIN / Three letter code: U9I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8DZR
History
Create componentAug 11, 2022
Initial releaseMay 3, 2023
External linksUniChem / ChemSpider / BindingDB / 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 12.01Clc1ccc(cc1Cl)CC(=O)N1CCN(CC1CN1CCCC1)C(=O)OC
CACTVS 3.385COC(=O)N1CCN([CH](CN2CCCC2)C1)C(=O)Cc3ccc(Cl)c(Cl)c3
OpenEye OEToolkits 2.0.7COC(=O)N1CCN(C(C1)CN2CCCC2)C(=O)Cc3ccc(c(c3)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385COC(=O)N1CCN([C@H](CN2CCCC2)C1)C(=O)Cc3ccc(Cl)c(Cl)c3
OpenEye OEToolkits 2.0.7COC(=O)N1CCN([C@@H](C1)CN2CCCC2)C(=O)Cc3ccc(c(c3)Cl)Cl

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InChI

InChI 1.06InChI=1S/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3/t15-/m1/s1

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InChIKey

InChI 1.06HJUAKZYKCANOOZ-OAHLLOKOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl (3R)-4-[(3,4-dichlorophenyl)acetyl]-3-[(pyrrolidin-1-yl)methyl]piperazine-1-carboxylate
OpenEye OEToolkits 2.0.7methyl (3~{R})-4-[2-(3,4-dichlorophenyl)ethanoyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate

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PDB entries

Showing all 2 items

PDB-8dzr:
GR89,696 bound Kappa Opioid Receptor in complex with gustducin

PDB-8dzs:
GR89,696 bound Kappa Opioid Receptor in complex with Gz

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