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- ChemComp-63F: N-cyclopropyl-6-[(3R)-3-{[4-(trifluoromethoxy)benzyl]carbamoyl}-4... -

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Basic information

EntryDatabase: PDB chemical components / ID: 63F
NameName: N-cyclopropyl-6-[(3R)-3-{[4-(trifluoromethoxy)benzyl]carbamoyl}-4-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazin-1-yl]pyridazine-3-carboxamide

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Chemical information

Composition
Formula: C28H26F6N6O6S / Number of atoms: 73 / Formula weight: 688.598 / Formal charge: 0
Others

3qgg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 63F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3QGG
History
Create componentFeb 12, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 12.01O=S(=O)(c1ccc(OC(F)(F)F)cc1)N5C(C(=O)NCc2ccc(OC(F)(F)F)cc2)CN(c4nnc(C(=O)NC3CC3)cc4)CC5
CACTVS 3.370FC(F)(F)Oc1ccc(CNC(=O)[CH]2CN(CCN2[S](=O)(=O)c3ccc(OC(F)(F)F)cc3)c4ccc(nn4)C(=O)NC5CC5)cc1
OpenEye OEToolkits 1.7.0c1cc(ccc1CNC(=O)C2CN(CCN2S(=O)(=O)c3ccc(cc3)OC(F)(F)F)c4ccc(nn4)C(=O)NC5CC5)OC(F)(F)F

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SMILES CANONICAL

CACTVS 3.370FC(F)(F)Oc1ccc(CNC(=O)[C@H]2CN(CCN2[S](=O)(=O)c3ccc(OC(F)(F)F)cc3)c4ccc(nn4)C(=O)NC5CC5)cc1
OpenEye OEToolkits 1.7.0c1cc(ccc1CNC(=O)[C@H]2CN(CCN2S(=O)(=O)c3ccc(cc3)OC(F)(F)F)c4ccc(nn4)C(=O)NC5CC5)OC(F)(F)F

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InChI

InChI 1.03InChI=1S/C28H26F6N6O6S/c29-27(30,31)45-19-5-1-17(2-6-19)15-35-26(42)23-16-39(24-12-11-22(37-38-24)25(41)36-18-3-4-18)13-14-40(23)47(43,44)21-9-7-20(8-10-21)46-28(32,33)34/h1-2,5-12,18,23H,3-4,13-16H2,(H,35,42)(H,36,41)/t23-/m1/s1

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InChIKey

InChI 1.03JCQJKQDMSHSQRB-HSZRJFAPSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-cyclopropyl-6-[(3R)-3-{[4-(trifluoromethoxy)benzyl]carbamoyl}-4-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazin-1-yl]pyridazine-3-carboxamide
OpenEye OEToolkits 1.7.0N-cyclopropyl-6-[(3R)-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonyl-piperazin-1-yl]pyridazine-3-carboxamide

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PDB entries

Showing all 2 items

PDB-3qgg:
Crystal structure of the hepatitis C virus NS5B RNA-dependent RNA polymerase complex with (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid and N-cyclopropyl-6-[(3R)-3-{[4-(trifluoromethoxy)benzyl]carbamoyl}-4-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazin-1-yl]pyridazine-3-carboxamide

PDB-3qgh:
Crystal structure of the hepatitis C virus NS5B RNA-dependent RNA polymerase genotype 1a complex with N-cyclopropyl-6-[(3R)-3-{[4-(trifluoromethoxy)benzyl]carbamoyl}-4-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazin-1-yl]pyridazine-3-carboxamide

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