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- ChemComp-GA5: tert-butyl [(1R,4S)-4-hydroxy-7-{[(2S,3R)-3-hydroxy-4-{[(4-methox... -

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Basic information

EntryDatabase: PDB chemical components / ID: GA5
NameName: tert-butyl [(1R,4S)-4-hydroxy-7-{[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamoyl}-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate

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Chemical information

Composition
Formula: C37H49N3O8S / Number of atoms: 98 / Formula weight: 695.865 / Formal charge: 0
Others

6dv4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GA5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DV4
History
Create componentJun 25, 2018
Initial releaseOct 31, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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(C)c1ccc(cc1)S(=O)(N(CC(O)C(NC(c3ccc2C(O)CCC(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)c3ccc4[CH](O)CC[CH](NC(=O)OC(C)(C)C)c4c3
OpenEye OEToolkits 2.0.6CC(C)CN(CC(C(Cc1ccccc1)NC(=O)c2ccc3c(c2)C(CCC3O)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)c3ccc4[C@@H](O)CC[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](CC[C@@H]3O)NC(=O)OC(C)(C)C)O)S(=O)(=O)c4ccc(cc4)OC

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InChI

InChI 1.03InChI=1S/C37H49N3O8S/c1-24(2)22-40(49(45,46)28-15-13-27(47-6)14-16-28)23-34(42)32(20-25-10-8-7-9-11-25)38-35(43)26-12-17-29-30(21-26)31(18-19-33(29)41)39-36(44)48-37(3,4)5/h7-17,21,24,31-34,41-42H,18-20,22-23H2,1-6H3,(H,38,43)(H,39,44)/t31-,32+,33+,34-/m1/s1

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InChIKey

InChI 1.03CBAMANYQGALFBH-ALMGMPQLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01tert-butyl [(1R,4S)-4-hydroxy-7-{[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamoyl}-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
OpenEye OEToolkits 2.0.6~{tert}-butyl ~{N}-[(1~{R},4~{S})-7-[[(2~{S},3~{R})-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamoyl]-4-oxidanyl-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate

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PDB entries

Showing all 1 items

PDB-6dv4:
HIV-1 wild type protease with GRL-04315A, a tetrahydronaphthalene carboxamide with (R)-Boc-amine and (S)-hydroxyl functionalities as the P2 ligand

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