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- ChemComp-GA8: tert-butyl [(4S)-6-{[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfo... -

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Basic information

EntryDatabase: PDB chemical components / ID: GA8
NameName: tert-butyl [(4S)-6-{[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamoyl}-3,4-dihydro-2H-1-benzothiopyran-4-yl]carbamate

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Chemical information

Composition
Formula: C36H47N3O7S2 / Number of atoms: 95 / Formula weight: 697.904 / Formal charge: 0
Others

6dv0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GA8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DV0
History
Create componentJun 25, 2018
Initial releaseOct 31, 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 12.01COc1ccc(cc1)S(=O)(N(CC(O)C(NC(c3ccc2SCCC(c2c3)NC(=O)OC(C)(C)C)=O)Cc4ccccc4)CC(C)C)=O
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)c3ccc4SCC[CH](NC(=O)OC(C)(C)C)c4c3
OpenEye OEToolkits 2.0.6CC(C)CN(CC(C(Cc1ccccc1)NC(=O)c2ccc3c(c2)C(CCS3)NC(=O)OC(C)(C)C)O)S(=O)(=O)c4ccc(cc4)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3ccc4SCC[C@H](NC(=O)OC(C)(C)C)c4c3
OpenEye OEToolkits 2.0.6CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)c2ccc3c(c2)[C@H](CCS3)NC(=O)OC(C)(C)C)O)S(=O)(=O)c4ccc(cc4)OC

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InChI

InChI 1.03InChI=1S/C36H47N3O7S2/c1-24(2)22-39(48(43,44)28-15-13-27(45-6)14-16-28)23-32(40)31(20-25-10-8-7-9-11-25)37-34(41)26-12-17-33-29(21-26)30(18-19-47-33)38-35(42)46-36(3,4)5/h7-17,21,24,30-32,40H,18-20,22-23H2,1-6H3,(H,37,41)(H,38,42)/t30-,31-,32+/m0/s1

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InChIKey

InChI 1.03FTKDNKJAEGHLKX-OWHBQTKESA-N

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SYSTEMATIC NAME

ACDLabs 12.01tert-butyl [(4S)-6-{[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamoyl}-3,4-dihydro-2H-1-benzothiopyran-4-yl]carbamate
OpenEye OEToolkits 2.0.6~{tert}-butyl ~{N}-[(4~{S})-6-[[(2~{S},3~{R})-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamoyl]-3,4-dihydro-2~{H}-thiochromen-4-yl]carbamate

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PDB entries

Showing all 1 items

PDB-6dv0:
HIV-1 wild type protease with GRL-02815A, a thiochroman heterocycle with (S)-Boc-amine functionality as the P2 ligand

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