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- ChemComp-O31: (3aR,7S,10S,12R,21E,24aR)-7-tert-butyl-N-[(1R,2R)-2-(difluorometh... -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: O31
NameName: (3aR,7S,10S,12R,21E,24aR)-7-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclop
Synonyms: glecaprevir

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Chemical information

Composition
Formula: C38H46F4N6O9S / Number of atoms: 104 / Formula weight: 838.865 / Formal charge: 0
Others

6p6z

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: O31 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6P6Z
History
Create componentJun 5, 2019
Other modificationJun 6, 2019
Initial releaseJun 10, 2020
Modify synonymsJun 17, 2020
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 12.01C7(C(C(NS(C1(C)CC1)(=O)=O)=O)(NC(C3CC4Oc6c(C(C=CCOC2C(CCC2)OC(=O)NC(C(N3C4)=O)C(C)(C)C)(F)F)nc5ccccc5n6)=O)C7)C(F)F
CACTVS 3.385CC(C)(C)[CH]1NC(=O)O[CH]2CCC[CH]2OCC=CC(F)(F)c3nc4ccccc4nc3O[CH]5C[CH]([N](C5)C1=O)C(=O)N[C]6(C[CH]6C(F)F)C(=O)N[S](=O)(=O)C7(C)CC7
OpenEye OEToolkits 2.0.7CC1(CC1)S(=O)(=O)NC(=O)C2(CC2C(F)F)NC(=O)C3CC4CN3C(=O)C(NC(=O)OC5CCCC5OCC=CC(c6c(nc7ccccc7n6)O4)(F)F)C(C)(C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC/C=C/C(F)(F)c3nc4ccccc4nc3O[C@@H]5C[C@H]([N@](C5)C1=O)C(=O)N[C@@]6(C[C@H]6C(F)F)C(=O)N[S](=O)(=O)C7(C)CC7
OpenEye OEToolkits 2.0.7CC1(CC1)S(=O)(=O)NC(=O)[C@]2(C[C@H]2C(F)F)NC(=O)[C@@H]3C[C@@H]4CN3C(=O)[C@@H](NC(=O)O[C@@H]5CCC[C@H]5OC/C=C/C(c6c(nc7ccccc7n6)O4)(F)F)C(C)(C)C

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InChI

InChI 1.03InChI=1S/C38H46F4N6O9S/c1-35(2,3)28-32(50)48-19-20(17-24(48)30(49)46-37(18-21(37)29(39)40)33(51)47-58(53,54)36(4)14-15-36)56-31-27(43-22-9-5-6-10-23(22)44-31)38(41,42)13-8-16-55-25-11-7-12-26(25)57-34(52)45-28/h5-6,8-10,13,20-21,24-26,28-29H,7,11-12,14-19H2,1-4H3,(H,45,52)(H,46,49)(H,47,51)/b13-8+/t20-,21+,24+,25-,26-,28-,37-/m1/s1

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InChIKey

InChI 1.03MLSQGNCUYAMAHD-ITNVBOSISA-N

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