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- ChemComp-1I8: (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1I8
NameName: (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxidanylidene-propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
Commentagonist*YM

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Chemical information

Composition
Formula: C33H41ClN6O2 / Number of atoms: 83 / Formula weight: 589.171 / Formal charge: 0
Others

7f58

Type: non-polymer / PDB classification: HETAIN / Three letter code: 1I8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7F58
History
Create componentJun 23, 2021
Initial releaseNov 3, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

CACTVS 3.385Clc1ccc(C[CH](NC(=O)[CH]2Cc3ccccc3CN2)C(=O)N4CCC(CC4)(Cn5cncn5)C6CCCCC6)cc1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CC(NC2)C(=O)NC(Cc3ccc(cc3)Cl)C(=O)N4CCC(CC4)(Cn5cncn5)C6CCCCC6

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SMILES CANONICAL

CACTVS 3.385Clc1ccc(C[C@@H](NC(=O)[C@H]2Cc3ccccc3CN2)C(=O)N4CCC(CC4)(Cn5cncn5)C6CCCCC6)cc1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C[C@@H](NC2)C(=O)N[C@H](Cc3ccc(cc3)Cl)C(=O)N4CCC(CC4)(Cn5cncn5)C6CCCCC6

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InChI

InChI 1.03InChI=1S/C33H41ClN6O2/c34-28-12-10-24(11-13-28)18-30(38-31(41)29-19-25-6-4-5-7-26(25)20-36-29)32(42)39-16-14-33(15-17-39,21-40-23-35-22-37-40)27-8-2-1-3-9-27/h4-7,10-13,22-23,27,29-30,36H,1-3,8-9,14-21H2,(H,38,41)/t29-,30-/m1/s1

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InChIKey

InChI 1.03HLCHESOMJVGDSJ-LOYHVIPDSA-N

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PDB entries

Showing all 1 items

PDB-7f58:
Cryo-EM structure of THIQ-MC4R-Gs_Nb35 complex

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