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- ChemComp-QK8: ethyl (4~{S})-4-[4-[(1-methylcyclobutyl)carbamoyl]piperidin-1-yl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: QK8
NameName: ethyl (4~{S})-4-[4-[(1-methylcyclobutyl)carbamoyl]piperidin-1-yl]azepane-1-carboxylate

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Chemical information

Composition
Formula: C20H35N3O3 / Number of atoms: 61 / Formula weight: 365.51 / Formal charge: 0
Others

6zg4

Type: non-polymer / PDB classification: HETAIN / Three letter code: QK8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ZG4
History
Create componentJun 18, 2020
Initial releaseOct 6, 2021
External linksUniChem / ChemSpider / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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 3.385CCOC(=O)N1CCC[CH](CC1)N2CCC(CC2)C(=O)NC3(C)CCC3
OpenEye OEToolkits 2.0.7CCOC(=O)N1CCCC(CC1)N2CCC(CC2)C(=O)NC3(CCC3)C

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SMILES CANONICAL

CACTVS 3.385CCOC(=O)N1CCC[C@@H](CC1)N2CCC(CC2)C(=O)NC3(C)CCC3
OpenEye OEToolkits 2.0.7CCOC(=O)N1CCC[C@@H](CC1)N2CCC(CC2)C(=O)NC3(CCC3)C

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InChI

InChI 1.03InChI=1S/C20H35N3O3/c1-3-26-19(25)23-12-4-6-17(9-15-23)22-13-7-16(8-14-22)18(24)21-20(2)10-5-11-20/h16-17H,3-15H2,1-2H3,(H,21,24)/t17-/m0/s1

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InChIKey

InChI 1.03AQEAWDQQWHVFAX-KRWDZBQOSA-N

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PDB entries

Showing all 1 items

PDB-6zg4:
Structure of M1-StaR-T4L in complex with HTL0009936 at 2.35A

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