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- ChemComp-9IM: 1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(2,4,6-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9IM
NameName: 1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1H-indole-6-carboxamide

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Chemical information

Composition
Formula: C25H19ClF4N2O2 / Number of atoms: 53 / Formula weight: 490.877 / Formal charge: 0
Others

7sii

Type: non-polymer / PDB classification: HETAIN / Three letter code: 9IM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7SII
History
Create componentOct 18, 2021
Initial releaseFeb 2, 2022
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 12.01Fc1cc(F)cc(F)c1CNC(=O)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)C2(C)C
CACTVS 3.385CC1(C)C(=O)N(Cc2c(F)cccc2Cl)c3cc(ccc13)C(=O)NCc4c(F)cc(F)cc4F
OpenEye OEToolkits 2.0.7CC1(c2ccc(cc2N(C1=O)Cc3c(cccc3Cl)F)C(=O)NCc4c(cc(cc4F)F)F)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)C(=O)N(Cc2c(F)cccc2Cl)c3cc(ccc13)C(=O)NCc4c(F)cc(F)cc4F
OpenEye OEToolkits 2.0.7CC1(c2ccc(cc2N(C1=O)Cc3c(cccc3Cl)F)C(=O)NCc4c(cc(cc4F)F)F)C

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InChI

InChI 1.03InChI=1S/C25H19ClF4N2O2/c1-25(2)17-7-6-13(23(33)31-11-15-20(29)9-14(27)10-21(15)30)8-22(17)32(24(25)34)12-16-18(26)4-3-5-19(16)28/h3-10H,11-12H2,1-2H3,(H,31,33)

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InChIKey

InChI 1.03OEBVYNULNKSONR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1H-indole-6-carboxamide
OpenEye OEToolkits 2.0.71-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-3,3-dimethyl-2-oxidanylidene-~{N}-[[2,4,6-tris(fluoranyl)phenyl]methyl]indole-6-carboxamide

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PDB entries

Showing all 6 items

PDB-7sii:
Human STING bound to both cGAMP and 1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1H-indole-6-carboxamide (Compound 53)

PDB-8flm:
Cryo-EM structure of STING oligomer bound to cGAMP, NVS-STG2 and C53

PDB-9ct3:
HsSTING with SR-717 and C53

PDB-9ct4:
HsSTING with diABZI and C53, curved conformation

PDB-9ct5:
HsSTING with diABZI and C53, together conformation

PDB-9ct6:
HsSTING with diABZI and C53, apart conformation

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