K83/PRD_000951

3-HYDROXY-N-[(2S,3R)-3-HYDROXY-4-{[(4-METHOXYPHENYL)SULFONYL](2-METHYLPROPYL)AMINO}-1-PHENYLBUTAN-2-YL]BENZAMIDE

Created:2011-06-06
Last modified:  2011-06-06

K83/PRD_000951 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3SA8.

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Chemical Details

Formal Charge0
Atom Count71
Chiral Atom Count2
Bond Count73
Aromatic Bond Count18
2D diagram of K83

Chemical Component Summary

Name3-HYDROXY-N-[(2S,3R)-3-HYDROXY-4-{[(4-METHOXYPHENYL)SULFONYL](2-METHYLPROPYL)AMINO}-1-PHENYLBUTAN-2-YL]BENZAMIDE
Systematic Name (OpenEye OEToolkits)N-[(2S,3R)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]-3-oxidanyl-benzamide
FormulaC28 H34 N2 O6 S
Molecular Weight526.644
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(N(CC(C)C)CC(O)C(NC(=O)c1cccc(O)c1)Cc2ccccc2)c3ccc(OC)cc3
SMILESCACTVS3.370COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)c3cccc(O)c3
SMILESOpenEye OEToolkits1.7.2CC(C)CN(CC(C(Cc1ccccc1)NC(=O)c2cccc(c2)O)O)S(=O)(=O)c3ccc(cc3)OC
Canonical SMILESCACTVS3.370 COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cccc(O)c3
Canonical SMILESOpenEye OEToolkits1.7.2 CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)c2cccc(c2)O)O)S(=O)(=O)c3ccc(cc3)OC
InChIInChI1.03 InChI=1S/C28H34N2O6S/c1-20(2)18-30(37(34,35)25-14-12-24(36-3)13-15-25)19-27(32)26(16-21-8-5-4-6-9-21)29-28(33)22-10-7-11-23(31)17-22/h4-15,17,20,26-27,31-32H,16,18-19H2,1-3H3,(H,29,33)/t26-,27+/m0/s1
InChIKeyInChI1.03 QMZQZXVEFMMDKK-RRPNLBNLSA-N

Related Resource References

Resource NameReference
PubChem 44581950
ChEMBL CHEMBL457782