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- ChemComp-R07: 1-[(11S)-6,11-dihydrodibenzo[b,e]thiepin-11-yl]-5-hydroxy-3-[(2R)... -

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Basic information

EntryDatabase: PDB chemical components / ID: R07
NameName: 1-[(11S)-6,11-dihydrodibenzo[b,e]thiepin-11-yl]-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2,3-dihydro-1H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
Synonyms: RO-7

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Chemical information

Composition
Formula: C24H20F3N3O3S / Number of atoms: 54 / Formula weight: 487.494 / Formal charge: 0
Others

5vrj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: R07 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5VRJ
History
Create componentMay 11, 2017
Initial releaseApr 11, 2018
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / 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 12.01C1(=O)C=CN5C(=C1O)C(=O)N(CN5C3c2ccccc2SCc4c3cccc4)C(C(F)(F)F)C
CACTVS 3.385C[CH](N1CN([CH]2c3ccccc3CSc4ccccc24)N5C=CC(=O)C(=C5C1=O)O)C(F)(F)F
OpenEye OEToolkits 2.0.6CC(C(F)(F)F)N1CN(N2C=CC(=O)C(=C2C1=O)O)C3c4ccccc4CSc5c3cccc5

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SMILES CANONICAL

CACTVS 3.385C[C@@H](N1CN([C@H]2c3ccccc3CSc4ccccc24)N5C=CC(=O)C(=C5C1=O)O)C(F)(F)F
OpenEye OEToolkits 2.0.6C[C@H](C(F)(F)F)N1CN(N2C=CC(=O)C(=C2C1=O)O)[C@H]3c4ccccc4CSc5c3cccc5

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InChI

InChI 1.03InChI=1S/C24H20F3N3O3S/c1-14(24(25,26)27)28-13-30(29-11-10-18(31)22(32)21(29)23(28)33)20-16-7-3-2-6-15(16)12-34-19-9-5-4-8-17(19)20/h2-11,14,20,32H,12-13H2,1H3/t14-,20+/m1/s1

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InChIKey

InChI 1.03XEOTUHPFOHTFEX-VLIAUNLRSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(11S)-6,11-dihydrodibenzo[b,e]thiepin-11-yl]-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2,3-dihydro-1H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
OpenEye OEToolkits 2.0.61-[(11~{S})-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-oxidanyl-3-[(2~{R})-1,1,1-tris(fluoranyl)propan-2-yl]-2~{H}-pyrido[2,1-f][1,2,4]triazine-4,6-dione

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PDB entries

Showing all 4 items

PDB-5vpt:
2009 H1N1 PA Endonuclease in complex with RO-7

PDB-5vpx:
I38T mutant of 2009 H1N1 PA Endonuclease in complex with RO-7

PDB-5vqn:
E119D mutant of 2009 H1N1 PA Endonuclease in complex with RO-7

PDB-5vrj:
2009 H1N1 PA Endonuclease in complex with RO-7 and Magnesium

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