SV6/PRD_002448

TELAPREVIR, bound form

Created: 2011-08-08
Last modified:  2024-09-27

SV6/PRD_002448 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3SV6.

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Chemical Details

Formal Charge0
Atom Count104
Chiral Atom Count7
Bond Count108
Aromatic Bond Count6
2D diagram of SV6
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Chemical Component Summary

NameTELAPREVIR, bound form
SynonymsTELAPREVIR, bound form
Systematic Name (OpenEye OEToolkits)(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazin-2-ylcarbonylamino)ethanoyl]amino]-3,3-dimethyl-butanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-oxidanyl-1-oxidanylidene-hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
FormulaC36 H55 N7 O6
Molecular Weight681.865
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NC1CC1)C(O)C(NC(=O)C4N(C(=O)C(NC(=O)C(NC(=O)c2nccnc2)C3CCCCC3)C(C)(C)C)CC5CCCC45)CCC
SMILESCACTVS3.370CCC[CH](NC(=O)[CH]1[CH]2CCC[CH]2CN1C(=O)[CH](NC(=O)[CH](NC(=O)c3cnccn3)C4CCCCC4)C(C)(C)C)[CH](O)C(=O)NC5CC5
SMILESOpenEye OEToolkits1.7.2CCCC(C(C(=O)NC1CC1)O)NC(=O)C2C3CCCC3CN2C(=O)C(C(C)(C)C)NC(=O)C(C4CCCCC4)NC(=O)c5cnccn5
Canonical SMILESCACTVS3.370 CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c3cnccn3)C4CCCCC4)C(C)(C)C)[C@@H](O)C(=O)NC5CC5
Canonical SMILESOpenEye OEToolkits1.7.2 CCC[C@@H]([C@H](C(=O)NC1CC1)O)NC(=O)[C@@H]2[C@H]3CCC[C@H]3CN2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C4CCCCC4)NC(=O)c5cnccn5
InChIInChI1.03 InChI=1S/C36H55N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-30,44H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22-,24-,25-,27-,28-,29+,30+/m0/s1
InChIKeyInChI1.03 FTZGWEAUHOMNIG-FJRGXGLZSA-N

Related Resource References

Resource NameReference
PubChem 59235547