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- ChemComp-G4G: 4,4'-{(3S,4S)-PYRROLIDINE-3,4-DIYLBIS[(BENZYLIMINO)SULFONYL]}DIBE... -

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Basic information

EntryDatabase: PDB chemical components / ID: G4G
NameName: 4,4'-{(3S,4S)-pyrrolidine-3,4-diylbis[(benzylimino)sulfonyl]}dibenzamide

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Chemical information

Composition
Formula: C32H33N5O6S2 / Number of atoms: 78 / Formula weight: 647.764 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: G4G / Ideal coordinates details: Corina V3.40
History
Create componentMay 16, 2007
Modify descriptorJun 4, 2011
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 10.04O=S(=O)(N(C3C(N(Cc1ccccc1)S(=O)(=O)c2ccc(C(=O)N)cc2)CNC3)Cc4ccccc4)c5ccc(C(=O)N)cc5
CACTVS 3.341NC(=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccccc2)[CH]3CNC[CH]3N(Cc4ccccc4)[S](=O)(=O)c5ccc(cc5)C(N)=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CN(C2CNCC2N(Cc3ccccc3)S(=O)(=O)c4ccc(cc4)C(=O)N)S(=O)(=O)c5ccc(cc5)C(=O)N

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SMILES CANONICAL

CACTVS 3.341NC(=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccccc2)[C@H]3CNC[C@@H]3N(Cc4ccccc4)[S](=O)(=O)c5ccc(cc5)C(N)=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CN([C@H]2CNC[C@@H]2N(Cc3ccccc3)S(=O)(=O)c4ccc(cc4)C(=O)N)S(=O)(=O)c5ccc(cc5)C(=O)N

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InChI

InChI 1.03InChI=1S/C32H33N5O6S2/c33-31(38)25-11-15-27(16-12-25)44(40,41)36(21-23-7-3-1-4-8-23)29-19-35-20-30(29)37(22-24-9-5-2-6-10-24)45(42,43)28-17-13-26(14-18-28)32(34)39/h1-18,29-30,35H,19-22H2,(H2,33,38)(H2,34,39)/t29-,30-/m0/s1

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InChIKey

InChI 1.03SSQKDDJMCKLBOH-KYJUHHDHSA-N

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SYSTEMATIC NAME

ACDLabs 10.044,4'-[(3S,4S)-pyrrolidine-3,4-diylbis(benzylsulfamoyl)]dibenzamide
OpenEye OEToolkits 1.5.04-[[(3S,4S)-4-[(4-aminocarbonylphenyl)sulfonyl-(phenylmethyl)amino]pyrrolidin-3-yl]-(phenylmethyl)sulfamoyl]benzamide

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PDB entries

Showing all 3 items

PDB-2pwr:
HIV-1 protease in complex with a carbamoyl decorated pyrrolidine-based inhibitor

PDB-2r38:
I84V HIV-1 protease mutant in complex with a carbamoyl decorated pyrrolidine-based inhibitor

PDB-2r3t:
I50V HIV-1 protease mutant in complex with a carbamoyl decorated pyrrolidine-based inhibitor

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