JQ1

(6S)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2,3,9-trimethyl-6,7-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium

Created: 2010-05-10
Last modified:  2011-06-04

Help

Find related ligands:

Chemical Details

Formal Charge1
Atom Count57
Chiral Atom Count1
Bond Count60
Aromatic Bond Count17
2D diagram of JQ1
Toggle HydrogenToggle Labels

Chemical Component Summary

Name(6S)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2,3,9-trimethyl-6,7-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium
Systematic Name (OpenEye OEToolkits)n/a
FormulaC23 H26 Cl N4 O2 S
Molecular Weight457.996
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(OC(C)(C)C)CC3N=C(c1c(sc(c1C)C)[n+]2c3nnc2C)c4ccc(Cl)cc4
SMILESCACTVS3.370Cc1sc2c(c1C)C(=N[CH](CC(=O)OC(C)(C)C)c3[nH]nc(C)[n+]23)c4ccc(Cl)cc4
SMILESOpenEye OEToolkits1.7.0Cc1c(sc-2c1C(=NC(c3[n+]2c(n[nH]3)C)CC(=O)OC(C)(C)C)c4ccc(cc4)Cl)C
Canonical SMILESCACTVS3.370 Cc1sc2c(c1C)C(=N[C@@H](CC(=O)OC(C)(C)C)c3[nH]nc(C)[n+]23)c4ccc(Cl)cc4
Canonical SMILESOpenEye OEToolkits1.7.0 Cc1c(sc-2c1C(=N[C@H](c3[n+]2c(n[nH]3)C)CC(=O)OC(C)(C)C)c4ccc(cc4)Cl)C
InChIInChI1.03 InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/p+1/t17-/m0/s1
InChIKeyInChI1.03 DNVXATUJJDPFDM-KRWDZBQOSA-O

Related Resource References

Resource NameReference
PubChem 49867179, 144913635