ChemComp-Q1D: {4-[{(2R,3S)-3-[({[(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofur...

Basic information

• Entry: Database: PDB chemical components / ID: Q1D
• Name: Name: {4-[{(2R,3S)-3-[({[(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl]oxy}carbonyl)amino]-2-hydroxy-4-phenylbutyl}(2-methylpropyl)sulfamoyl]phenyl}boronic acid

Chemical information

Composition

Formula: C₂₉H₃₉BN₂O₉S / Number of atoms: 81 / Formula weight: 602.504 / Formal charge: 0

Others

6u7o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Q1D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6U7O

History

Create component	Sep 4, 2019
Initial release	Oct 9, 2019

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Details

SMILES

• ACDLabs 12.01: c1c(ccc(c1)B(O)O)S(N(CC(O)C(Cc2ccccc2)NC(OC5C3COC4C(C3)C5CO4)=O)CC(C)C)(=O)=O
• CACTVS 3.385: CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2[CH]3CO[CH]4OC[CH]2[CH]4C3)[S](=O)(=O)c5ccc(cc5)B(O)O
• OpenEye OEToolkits 2.0.7: B(c1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(C(Cc2ccccc2)NC(=O)OC3C4CC5C3COC5OC4)O)(O)O

SMILES CANONICAL

• CACTVS 3.385: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2[C@H]3CO[C@H]4OC[C@@H]2[C@H]4C3)[S](=O)(=O)c5ccc(cc5)B(O)O
• OpenEye OEToolkits 2.0.7: B(c1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc2ccccc2)NC(=O)O[C@H]3[C@@H]4C[C@@H]5[C@H]3CO[C@@H]5OC4)O)CC(C)C)(O)O

InChI

• InChI 1.03: InChI=1S/C29H39BN2O9S/c1-18(2)14-32(42(37,38)22-10-8-21(9-11-22)30(35)36)15-26(33)25(12-19-6-4-3-5-7-19)31-29(34)41-27-20-13-23-24(27)17-40-28(23)39-16-20/h3-11,18,20,23-28,33,35-36H,12-17H2,1-2H3,(H,31,34)/t20-,23-,24-,25+,26-,27+,28+/m1/s1

InChIKey

• InChI 1.03: QIKRDCAMSNJRAO-HGKZDDSVSA-N

PDB entries

Showing all 1 items

PDB-6u7o:
HIV-1 wild type protease with GRL-00819A, with phenyl-boronic-acid as P2'-ligand and with a 6-5-5-ring fused crown-like tetrahydropyranofuran as the P2-ligand