74G

4-{[(2S)-3-{2,16-dioxo-20-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-2,3-dihydro-1,3-benzothiazol-2-yl]methyl}-1-methylquinolin-1-ium

Created:2016-08-23
Last modified:  2017-05-24

Help

Find related ligands:

Chemical Details

Formal Charge1
Atom Count103
Chiral Atom Count4
Bond Count108
Aromatic Bond Count17
2D diagram of 74G
Toggle HydrogenToggle Labels

Chemical Component Summary

Name4-{[(2S)-3-{2,16-dioxo-20-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-2,3-dihydro-1,3-benzothiazol-2-yl]methyl}-1-methylquinolin-1-ium
Systematic Name (OpenEye OEToolkits)5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[2-[2-[2-[2-[2-[(2~{S})-2-[(1-methylquinolin-1-ium-4-yl)methyl]-2~{H}-1,3-benzothiazol-3-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
FormulaC38 H51 N6 O6 S2
Molecular Weight751.978
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C12NC(NC1C(SC2)CCCCC(NCCOCCOCCOCCNC(=O)CN3C(Sc4c3cccc4)Cc5cc[n+](C)c6c5cccc6)=O)=O
SMILESCACTVS3.385C[n+]1ccc(C[CH]2Sc3ccccc3N2CC(=O)NCCOCCOCCOCCNC(=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)c6ccccc16
SMILESOpenEye OEToolkits2.0.5C[n+]1ccc(c2c1cccc2)CC3N(c4ccccc4S3)CC(=O)NCCOCCOCCOCCNC(=O)CCCCC5C6C(CS5)NC(=O)N6
Canonical SMILESCACTVS3.385 C[n+]1ccc(C[C@@H]2Sc3ccccc3N2CC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)c6ccccc16
Canonical SMILESOpenEye OEToolkits2.0.5 C[n+]1ccc(c2c1cccc2)C[C@H]3N(c4ccccc4S3)CC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6
InChIInChI1.03 InChI=1S/C38H50N6O6S2/c1-43-17-14-27(28-8-2-3-9-30(28)43)24-36-44(31-10-4-5-11-32(31)52-36)25-35(46)40-16-19-49-21-23-50-22-20-48-18-15-39-34(45)13-7-6-12-33-37-29(26-51-33)41-38(47)42-37/h2-5,8-11,14,17,29,33,36-37H,6-7,12-13,15-16,18-26H2,1H3,(H3-,39,40,41,42,45,46,47)/p+1/t29-,33-,36-,37-/m0/s1
InChIKeyInChI1.03 BXBHTLUUPXOIJA-SDUHKGLLSA-O

Related Resource References

Resource NameReference
PubChem 126970819