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- ChemComp-G64: N-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-N'-[(2S,3R)-3-hydroxy-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: G64
NameName: N-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-N'-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-N,5-dimethylbenzene-1,3-dicarboxamide

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Chemical information

Composition
Formula: C37H46N4O7S / Number of atoms: 95 / Formula weight: 690.849 / Formal charge: 0
Others

4zip

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G64 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZIP
History
Create componentApr 28, 2015
Initial releaseJul 15, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01c4(ccc(S(=O)(N(CC(O)C(NC(=O)c1cc(C)cc(c1)C(=O)N(C)Cc2nc(oc2C)C)Cc3ccccc3)CC(C)C)=O)cc4)OC
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)c3cc(C)cc(c3)C(=O)N(C)Cc4nc(C)oc4C
OpenEye OEToolkits 1.9.2Cc1cc(cc(c1)C(=O)N(C)Cc2c(oc(n2)C)C)C(=O)NC(Cc3ccccc3)C(CN(CC(C)C)S(=O)(=O)c4ccc(cc4)OC)O

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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)c3cc(C)cc(c3)C(=O)N(C)Cc4nc(C)oc4C
OpenEye OEToolkits 1.9.2Cc1cc(cc(c1)C(=O)N(C)Cc2c(oc(n2)C)C)C(=O)N[C@@H](Cc3ccccc3)[C@@H](CN(CC(C)C)S(=O)(=O)c4ccc(cc4)OC)O

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InChI

InChI 1.03InChI=1S/C37H46N4O7S/c1-24(2)21-41(49(45,46)32-15-13-31(47-7)14-16-32)23-35(42)33(19-28-11-9-8-10-12-28)39-36(43)29-17-25(3)18-30(20-29)37(44)40(6)22-34-26(4)48-27(5)38-34/h8-18,20,24,33,35,42H,19,21-23H2,1-7H3,(H,39,43)/t33-,35+/m0/s1

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InChIKey

InChI 1.03VYTQZAGDUBREEP-QWOOXDRHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-N'-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-N,5-dimethylbenzene-1,3-dicarboxamide
OpenEye OEToolkits 1.9.2N1-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-N3-[(2S,3R)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]-N1,5-dimethyl-benzene-1,3-dicarboxamide

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HIV-1 wild Type protease with GRL-0648A (a isophthalamide-derived P2-Ligand)

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