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- ChemComp-G9C: N-[(1S)-1-pyridin-2-ylethyl]-8-[4-(trifluoromethyl)phenyl]quinoli... -

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Basic information

EntryDatabase: PDB chemical components / ID: G9C
NameName: N-[(1S)-1-pyridin-2-ylethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide

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Chemical information

Composition
Formula: C24H18F3N3O / Number of atoms: 49 / Formula weight: 421.414 / Formal charge: 0
Others

7cnl

Type: non-polymer / PDB classification: HETAIN / Three letter code: G9C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7CNL
History
Create componentAug 6, 2020
Initial releaseApr 28, 2021
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385C[CH](NC(=O)c1cnc2c(cccc2c3ccc(cc3)C(F)(F)F)c1)c4ccccn4
OpenEye OEToolkits 2.0.7CC(c1ccccn1)NC(=O)c2cc3cccc(c3nc2)c4ccc(cc4)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385C[C@H](NC(=O)c1cnc2c(cccc2c3ccc(cc3)C(F)(F)F)c1)c4ccccn4
OpenEye OEToolkits 2.0.7C[C@@H](c1ccccn1)NC(=O)c2cc3cccc(c3nc2)c4ccc(cc4)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C24H18F3N3O/c1-15(21-7-2-3-12-28-21)30-23(31)18-13-17-5-4-6-20(22(17)29-14-18)16-8-10-19(11-9-16)24(25,26)27/h2-15H,1H3,(H,30,31)/t15-/m0/s1

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InChIKey

InChI 1.03FUKXXBXVSANFJK-HNNXBMFYSA-N

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PDB entries

Showing all 1 items

PDB-7cnl:
Crystal structure of TEAD3 in complex with VT105

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