1G6/PRD_000993

N3PHE-PHE(4-NH2CH2)-LEU-PHE(4-NH2CH2)-METHYL VINYL SULFONE, BOUND FORM

Created:2013-01-22
Last modified:  2024-09-27

1G6/PRD_000993 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4INU.

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Chemical Details

Formal Charge0
Atom Count101
Chiral Atom Count4
Bond Count103
Aromatic Bond Count18
2D diagram of 1G6

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Chemical Component Summary

NameN3PHE-PHE(4-NH2CH2)-LEU-PHE(4-NH2CH2)-METHYL VINYL SULFONE, BOUND FORM
Systematic Name (OpenEye OEToolkits)(2~{S})-2-[[(2~{R})-3-[4-(aminomethyl)phenyl]-2-[[(2~{S})-2-azido-3-phenyl-propanoyl]amino]propanoyl]amino]-~{N}-[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]-4-methyl-pentanamide
FormulaC37 H50 N8 O5 S
Molecular Weight718.908
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01NCc1ccc(CC(CCS(C)(=O)=O)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccc(CN)cc2)NC(=O)C(Cc2ccccc2)\N=[N+]=[N-])cc1
SMILESCACTVS3.385CC(C)C[CH](NC(=O)[CH](Cc1ccc(CN)cc1)NC(=O)[CH](Cc2ccccc2)N=[N+]=[N-])C(=O)N[CH](CC[S](C)(=O)=O)Cc3ccc(CN)cc3
SMILESOpenEye OEToolkits2.0.7CC(C)CC(C(=O)NC(CCS(=O)(=O)C)Cc1ccc(cc1)CN)NC(=O)C(Cc2ccc(cc2)CN)NC(=O)C(Cc3ccccc3)N=[N+]=[N-]
Canonical SMILESCACTVS3.385 CC(C)C[C@H](NC(=O)[C@@H](Cc1ccc(CN)cc1)NC(=O)[C@H](Cc2ccccc2)N=[N+]=[N-])C(=O)N[C@H](CC[S](C)(=O)=O)Cc3ccc(CN)cc3
Canonical SMILESOpenEye OEToolkits2.0.7 CC(C)C[C@@H](C(=O)N[C@H](CCS(=O)(=O)C)Cc1ccc(cc1)CN)NC(=O)[C@@H](Cc2ccc(cc2)CN)NC(=O)[C@H](Cc3ccccc3)N=[N+]=[N-]
InChIInChI1.06 InChI=1S/C37H50N8O5S/c1-25(2)19-32(35(46)41-31(17-18-51(3,49)50)20-27-9-13-29(23-38)14-10-27)42-36(47)33(21-28-11-15-30(24-39)16-12-28)43-37(48)34(44-45-40)22-26-7-5-4-6-8-26/h4-16,25,31-34H,17-24,38-39H2,1-3H3,(H,41,46)(H,42,47)(H,43,48)/t31-,32+,33-,34+/m1/s1
InChIKeyInChI1.06 QRQMUCDZCOVIHS-ITHRCTNCSA-N

Related Resource References

Resource NameReference
PubChem 78225364