23X/PRD_000946

N~2~-ACETYL-N-[(2S,3R)-4-{(1,3-BENZOTHIAZOL-6-YLSULFONYL)[(2S)-2-METHYLBUTYL]AMINO}-3-HYDROXY-1-PHENYLBUTAN-2-YL]-L-ISOLEUCINAMIDE

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

23X/PRD_000946 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3SA3.

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count83
Chiral Atom Count5
Bond Count85
Aromatic Bond Count16
2D diagram of 23X
Toggle HydrogenToggle Labels

Chemical Component Summary

NameN~2~-ACETYL-N-[(2S,3R)-4-{(1,3-BENZOTHIAZOL-6-YLSULFONYL)[(2S)-2-METHYLBUTYL]AMINO}-3-HYDROXY-1-PHENYLBUTAN-2-YL]-L-ISOLEUCINAMIDE
Systematic Name (OpenEye OEToolkits)(2S,3S)-2-acetamido-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl-[(2S)-2-methylbutyl]amino]-3-oxidanyl-1-phenyl-butan-2-yl]-3-methyl-pentanamide
FormulaC30 H42 N4 O5 S2
Molecular Weight602.808
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NC(C(=O)NC(Cc1ccccc1)C(O)CN(CC(C)CC)S(=O)(=O)c2ccc3ncsc3c2)C(C)CC)C
SMILESCACTVS3.370CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH](NC(C)=O)[CH](C)CC)[S](=O)(=O)c2ccc3ncsc3c2
SMILESOpenEye OEToolkits1.7.2CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)C(C(C)CC)NC(=O)C)O)S(=O)(=O)c2ccc3c(c2)scn3
Canonical SMILESCACTVS3.370 CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)[S](=O)(=O)c2ccc3ncsc3c2
Canonical SMILESOpenEye OEToolkits1.7.2 CC[C@H](C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@H]([C@@H](C)CC)NC(=O)C)O)S(=O)(=O)c2ccc3c(c2)scn3
InChIInChI1.03 InChI=1S/C30H42N4O5S2/c1-6-20(3)17-34(41(38,39)24-13-14-25-28(16-24)40-19-31-25)18-27(36)26(15-23-11-9-8-10-12-23)33-30(37)29(21(4)7-2)32-22(5)35/h8-14,16,19-21,26-27,29,36H,6-7,15,17-18H2,1-5H3,(H,32,35)(H,33,37)/t20-,21-,26-,27+,29-/m0/s1
InChIKeyInChI1.03 OVZSMGMZKQWSSF-IFFHWBOBSA-N

Related Resource References

Resource NameReference
PubChem 56973516