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- ChemComp-LXY: (4R,5S)-4-fluoro-1-[(4-fluorophenyl)sulfonyl]-5-methyl-N-({5-(tri... -

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Basic information

EntryDatabase: PDB chemical components / ID: LXY
NameName: (4R,5S)-4-fluoro-1-[(4-fluorophenyl)sulfonyl]-5-methyl-N-({5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl}methyl)-L-prolinamide

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Chemical information

Composition
Formula: C24H19F8N5O3S / Number of atoms: 60 / Formula weight: 609.492 / Formal charge: 0
Others

6wj5

Type: non-polymer / PDB classification: HETAIN / Three letter code: LXY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6WJ5
History
Create componentApr 13, 2020
Initial releaseFeb 17, 2021
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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

ACDLabs 12.01CC3N(C(C(NCc2cc(c1cnc(C(F)(F)F)nc1)ncc2C(F)(F)F)=O)CC3F)S(c4ccc(cc4)F)(=O)=O
CACTVS 3.385C[CH]1[CH](F)C[CH](N1[S](=O)(=O)c2ccc(F)cc2)C(=O)NCc3cc(ncc3C(F)(F)F)c4cnc(nc4)C(F)(F)F
OpenEye OEToolkits 2.0.7CC1C(CC(N1S(=O)(=O)c2ccc(cc2)F)C(=O)NCc3cc(ncc3C(F)(F)F)c4cnc(nc4)C(F)(F)F)F

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SMILES CANONICAL

CACTVS 3.385C[C@H]1[C@H](F)C[C@H](N1[S](=O)(=O)c2ccc(F)cc2)C(=O)NCc3cc(ncc3C(F)(F)F)c4cnc(nc4)C(F)(F)F
OpenEye OEToolkits 2.0.7C[C@H]1[C@@H](C[C@H](N1S(=O)(=O)c2ccc(cc2)F)C(=O)NCc3cc(ncc3C(F)(F)F)c4cnc(nc4)C(F)(F)F)F

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InChI

InChI 1.03InChI=1S/C24H19F8N5O3S/c1-12-18(26)7-20(37(12)41(39,40)16-4-2-15(25)3-5-16)21(38)34-8-13-6-19(33-11-17(13)23(27,28)29)14-9-35-22(36-10-14)24(30,31)32/h2-6,9-12,18,20H,7-8H2,1H3,(H,34,38)/t12-,18+,20-/m0/s1

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InChIKey

InChI 1.03RGXNECXVRZKGGH-UOXRKKOCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R,5S)-4-fluoro-1-[(4-fluorophenyl)sulfonyl]-5-methyl-N-({5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl}methyl)-L-prolinamide
OpenEye OEToolkits 2.0.7(2~{S},4~{R},5~{S})-4-fluoranyl-1-(4-fluorophenyl)sulfonyl-5-methyl-~{N}-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl]methyl]pyrrolidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-6wj5:
Structure of human TRPA1 in complex with inhibitor GDC-0334

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