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- ChemComp-Y9R: N-{(2S,3R)-4-[(4-aminobenzene-1-sulfonyl)(2-methylpropyl)amino]-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y9R
NameName: N-{(2S,3R)-4-[(4-aminobenzene-1-sulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-4-methyl-3-{[(4P)-4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzamide

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Chemical information

Composition
Formula: C37H41N7O4S / Number of atoms: 90 / Formula weight: 679.831 / Formal charge: 0
Others

8fui

Type: non-polymer / PDB classification: HETAIN / Three letter code: Y9R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8FUI
History
Create componentJan 18, 2023
Initial releaseMay 24, 2023
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 12.01Nc1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(O)C(Cc1ccccc1)NC(=O)c1cc(Nc2nc(ccn2)c2cccnc2)c(C)cc1
CACTVS 3.385CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)c2ccc(C)c(Nc3nccc(n3)c4cccnc4)c2)[S](=O)(=O)c5ccc(N)cc5
OpenEye OEToolkits 2.0.7Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)C(=O)NC(Cc4ccccc4)C(CN(CC(C)C)S(=O)(=O)c5ccc(cc5)N)O

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SMILES CANONICAL

CACTVS 3.385CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c2ccc(C)c(Nc3nccc(n3)c4cccnc4)c2)[S](=O)(=O)c5ccc(N)cc5
OpenEye OEToolkits 2.0.7Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)C(=O)N[C@@H](Cc4ccccc4)[C@@H](CN(CC(C)C)S(=O)(=O)c5ccc(cc5)N)O

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InChI

InChI 1.06InChI=1S/C37H41N7O4S/c1-25(2)23-44(49(47,48)31-15-13-30(38)14-16-31)24-35(45)34(20-27-8-5-4-6-9-27)41-36(46)28-12-11-26(3)33(21-28)43-37-40-19-17-32(42-37)29-10-7-18-39-22-29/h4-19,21-22,25,34-35,45H,20,23-24,38H2,1-3H3,(H,41,46)(H,40,42,43)/t34-,35+/m0/s1

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InChIKey

InChI 1.06RKIVUCDKNNHGHG-OIDHKYIRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{(2S,3R)-4-[(4-aminobenzene-1-sulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-4-methyl-3-{[(4P)-4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzamide
OpenEye OEToolkits 2.0.7~{N}-[(2~{S},3~{R})-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

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PDB entries

Showing all 1 items

PDB-8fui:
HIV-1 wild type protease with GRL-02519A, with N-(2,5-dimethylphenyl)-4-(pyridin-3-yl)pyrimidin-2-amine as P2-P3 group

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