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- ChemComp-G61: tert-butyl [(2S,3R)-1-(3',5'-dimethoxybiphenyl-3-yl)-3-hydroxy-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: G61
NameName: tert-butyl [(2S,3R)-1-(3',5'-dimethoxybiphenyl-3-yl)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate

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Chemical information

Composition
Formula: C34H46N2O8S / Number of atoms: 91 / Formula weight: 642.803 / Formal charge: 0
Others

4zls

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G61 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZLS
History
Create componentMay 4, 2015
Initial releaseJul 15, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / ZINC / 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)(=O)N(CC(C(Cc2cc(ccc2)c3cc(cc(c3)OC)OC)NC(=O)OC(C)(C)C)O)CC(C)C
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2cccc(c2)c3cc(OC)cc(OC)c3)NC(=O)OC(C)(C)C
OpenEye OEToolkits 1.9.2CC(C)CN(CC(C(Cc1cccc(c1)c2cc(cc(c2)OC)OC)NC(=O)OC(C)(C)C)O)S(=O)(=O)c3ccc(cc3)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2cccc(c2)c3cc(OC)cc(OC)c3)NC(=O)OC(C)(C)C
OpenEye OEToolkits 1.9.2CC(C)CN(C[C@H]([C@H](Cc1cccc(c1)c2cc(cc(c2)OC)OC)NC(=O)OC(C)(C)C)O)S(=O)(=O)c3ccc(cc3)OC

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InChI

InChI 1.03InChI=1S/C34H46N2O8S/c1-23(2)21-36(45(39,40)30-14-12-27(41-6)13-15-30)22-32(37)31(35-33(38)44-34(3,4)5)17-24-10-9-11-25(16-24)26-18-28(42-7)20-29(19-26)43-8/h9-16,18-20,23,31-32,37H,17,21-22H2,1-8H3,(H,35,38)/t31-,32+/m0/s1

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InChIKey

InChI 1.03AHYAGCXJMLLYGM-AJQTZOPKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01tert-butyl [(2S,3R)-1-(3',5'-dimethoxybiphenyl-3-yl)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate
OpenEye OEToolkits 1.9.2tert-butyl N-[(2S,3R)-1-[3-(3,5-dimethoxyphenyl)phenyl]-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-butan-2-yl]carbamate

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PDB entries

Showing all 1 items

PDB-4zls:
HIV-1 wild Type protease with GRL-096-13A (a Boc-derivative P2-Ligand, 3,-5-dimethylbiphenyl P1-Ligand)

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