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- ChemComp-DY1: [(1S)-6-fluoro-8-(methylsulfonyl)-9-{(1R)-1-[4-(trifluoromethyl)p... -

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Basic information

EntryDatabase: PDB chemical components / ID: DY1
NameName: [(1S)-6-fluoro-8-(methylsulfonyl)-9-{(1R)-1-[4-(trifluoromethyl)phenyl]ethyl}-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetic acid

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Chemical information

Composition
Formula: C24H23F4NO4S / Number of atoms: 57 / Formula weight: 497.502 / Formal charge: 0
Others

6blf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DY1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6BLF
History
Create componentNov 13, 2017
Initial releaseNov 14, 2018
External linksUniChem / ChemSpider / 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 12.01c4c(S(C)(=O)=O)c2c(c1c(C(CC(O)=O)CCC1)n2C(C)c3ccc(cc3)C(F)(F)F)cc4F
CACTVS 3.385C[CH](n1c2[CH](CCCc2c3cc(F)cc(c13)[S](C)(=O)=O)CC(O)=O)c4ccc(cc4)C(F)(F)F
OpenEye OEToolkits 2.0.6CC(c1ccc(cc1)C(F)(F)F)n2c3c(cc(cc3S(=O)(=O)C)F)c4c2C(CCC4)CC(=O)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H](n1c2[C@@H](CCCc2c3cc(F)cc(c13)[S](C)(=O)=O)CC(O)=O)c4ccc(cc4)C(F)(F)F
OpenEye OEToolkits 2.0.6C[C@H](c1ccc(cc1)C(F)(F)F)n2c3c(cc(cc3S(=O)(=O)C)F)c4c2[C@@H](CCC4)CC(=O)O

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InChI

InChI 1.03InChI=1S/C24H23F4NO4S/c1-13(14-6-8-16(9-7-14)24(26,27)28)29-22-15(10-21(30)31)4-3-5-18(22)19-11-17(25)12-20(23(19)29)34(2,32)33/h6-9,11-13,15H,3-5,10H2,1-2H3,(H,30,31)/t13-,15+/m1/s1

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InChIKey

InChI 1.03KSSMIJUMUAANAX-HIFRSBDPSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(1S)-6-fluoro-8-(methylsulfonyl)-9-{(1R)-1-[4-(trifluoromethyl)phenyl]ethyl}-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetic acid
OpenEye OEToolkits 2.0.62-[(1~{S})-6-fluoranyl-8-methylsulfonyl-9-[(1~{R})-1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-6blf:
PDE2 complexed with 2-[6-fluoro-8-methylsulfonyl-9-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid

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