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- ChemComp-QQD: 4-{[(2S)-3,3-dimethyl-2-(pyridin-3-yl)-2,3-dihydro-1H-indol-1-yl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: QQD
NameName: 4-{[(2S)-3,3-dimethyl-2-(pyridin-3-yl)-2,3-dihydro-1H-indol-1-yl]methyl}-N-hydroxybenzamide

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Chemical information

Composition
Formula: C23H23N3O2 / Number of atoms: 51 / Formula weight: 373.448 / Formal charge: 0
Others

6v79

Type: non-polymer / PDB classification: HETAIN / Three letter code: QQD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6V79
History
Create componentDec 9, 2019
Initial releaseDec 2, 2020
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 12.01c1ncccc1C4C(C)(c2ccccc2N4Cc3ccc(cc3)C(NO)=O)C
CACTVS 3.385CC1(C)[CH](N(Cc2ccc(cc2)C(=O)NO)c3ccccc13)c4cccnc4
OpenEye OEToolkits 2.0.7CC1(c2ccccc2N(C1c3cccnc3)Cc4ccc(cc4)C(=O)NO)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)[C@H](N(Cc2ccc(cc2)C(=O)NO)c3ccccc13)c4cccnc4
OpenEye OEToolkits 2.0.7CC1(c2ccccc2N([C@@H]1c3cccnc3)Cc4ccc(cc4)C(=O)NO)C

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InChI

InChI 1.03InChI=1S/C23H23N3O2/c1-23(2)19-7-3-4-8-20(19)26(21(23)18-6-5-13-24-14-18)15-16-9-11-17(12-10-16)22(27)25-28/h3-14,21,28H,15H2,1-2H3,(H,25,27)/t21-/m1/s1

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InChIKey

InChI 1.03HGCZGYHCBRKJNB-OAQYLSRUSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[(2S)-3,3-dimethyl-2-(pyridin-3-yl)-2,3-dihydro-1H-indol-1-yl]methyl}-N-hydroxybenzamide
OpenEye OEToolkits 2.0.74-[[(2~{S})-3,3-dimethyl-2-pyridin-3-yl-2~{H}-indol-1-yl]methyl]-~{N}-oxidanyl-benzamide

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PDB entries

Showing all 1 items

PDB-6v79:
Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 (CD2) complexed with NF2376

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