7TO

4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl trifluoromethanesulfonate

Created: 2012-09-06
Last modified:  2012-10-19

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Chemical Details

Formal Charge0
Atom Count74
Chiral Atom Count1
Bond Count78
Aromatic Bond Count23
2D diagram of 7TO
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Chemical Component Summary

Name4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl trifluoromethanesulfonate
Systematic Name (OpenEye OEToolkits)[4-[[(3R)-7-cyano-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenyl] tris(fluoranyl)methanesulfonate
FormulaC30 H28 F3 N5 O6 S2
Molecular Weight675.698
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01FC(F)(F)S(=O)(=O)Oc1ccc(cc1)CC2N(Cc4cc(C#N)ccc4N(C2)Cc3cncn3C)S(=O)(=O)c5ccc(OC)cc5
SMILESCACTVS3.370COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[CH]2Cc4ccc(O[S](=O)(=O)C(F)(F)F)cc4)Cc5cncn5C)C#N
SMILESOpenEye OEToolkits1.7.6Cn1cncc1CN2CC(N(Cc3c2ccc(c3)C#N)S(=O)(=O)c4ccc(cc4)OC)Cc5ccc(cc5)OS(=O)(=O)C(F)(F)F
Canonical SMILESCACTVS3.370 COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[C@H]2Cc4ccc(O[S](=O)(=O)C(F)(F)F)cc4)Cc5cncn5C)C#N
Canonical SMILESOpenEye OEToolkits1.7.6 Cn1cncc1CN2C[C@H](N(Cc3c2ccc(c3)C#N)S(=O)(=O)c4ccc(cc4)OC)Cc5ccc(cc5)OS(=O)(=O)C(F)(F)F
InChIInChI1.03 InChI=1S/C30H28F3N5O6S2/c1-36-20-35-16-25(36)19-37-18-24(14-21-3-6-27(7-4-21)44-46(41,42)30(31,32)33)38(17-23-13-22(15-34)5-12-29(23)37)45(39,40)28-10-8-26(43-2)9-11-28/h3-13,16,20,24H,14,17-19H2,1-2H3/t24-/m1/s1
InChIKeyInChI1.03 UWPNBUBRZHEORK-XMMPIXPASA-N

Related Resource References

Resource NameReference
PubChem 66545761
ChEMBL CHEMBL2171689