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- ChemComp-YTD: 6-({[(1S)-1-hydroxy-2-methyl-1-phenylpropan-2-yl]amino}methyl)-1-... -

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Basic information

EntryDatabase: PDB chemical components / ID: YTD
NameName: 6-({[(1S)-1-hydroxy-2-methyl-1-phenylpropan-2-yl]amino}methyl)-1-methyl-3,4-dihydroquinolin-2(1H)-one

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Chemical information

Composition
Formula: C21H26N2O2 / Number of atoms: 51 / Formula weight: 338.443 / Formal charge: 0
Others

7m96

Type: non-polymer / PDB classification: HETAIN / Three letter code: YTD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7M96
History
Create componentMar 31, 2021
Initial releaseDec 15, 2021
External linksUniChem / ChemSpider / ChEMBL / 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 12.01CC(C)(NCc1ccc2c(CCC(=O)N2C)c1)C(O)c1ccccc1
CACTVS 3.385CN1C(=O)CCc2cc(CNC(C)(C)[CH](O)c3ccccc3)ccc12
OpenEye OEToolkits 2.0.7CC(C)(C(c1ccccc1)O)NCc2ccc3c(c2)CCC(=O)N3C

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)CCc2cc(CNC(C)(C)[C@@H](O)c3ccccc3)ccc12
OpenEye OEToolkits 2.0.7CC(C)([C@H](c1ccccc1)O)NCc2ccc3c(c2)CCC(=O)N3C

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InChI

InChI 1.03InChI=1S/C21H26N2O2/c1-21(2,20(25)16-7-5-4-6-8-16)22-14-15-9-11-18-17(13-15)10-12-19(24)23(18)3/h4-9,11,13,20,22,25H,10,12,14H2,1-3H3/t20-/m0/s1

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InChIKey

InChI 1.03QITHCLWWRWXBDJ-FQEVSTJZSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-({[(1S)-1-hydroxy-2-methyl-1-phenylpropan-2-yl]amino}methyl)-1-methyl-3,4-dihydroquinolin-2(1H)-one
OpenEye OEToolkits 2.0.71-methyl-6-[[[(1~{S})-2-methyl-1-oxidanyl-1-phenyl-propan-2-yl]amino]methyl]-3,4-dihydroquinolin-2-one

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PDB entries

Showing all 1 items

PDB-7m96:
Bovine sigma-2 receptor bound to Z4857158944

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