Structural Complex
Chemical ID: A1JSJ
IUPAC Name: 3-((7-(3-((S)-3-aminopyrrolidine-1-carbonyl)-4-methyl-6-(trifluoromethyl)pyridin-2-yl)thieno[3,2-b]pyridin-2-yl)methyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(c1cccnc1-c1ccnc2cc(CN3C(=O)[C@H]4C[C@H]4C3=O)sc12)N1CCCC1
InChI: InChI=1S/C23H20N4O3S/c28-21(26-8-1-2-9-26)15-4-3-6-25-19(15)14-5-7-24-18-10-13(31-20(14)18)12-27-22(29)16-11-17(16)23(27)30/h3-7,10,16-17H,1-2,8-9,11-12H2/t16-,17+
InChI Key: VHAKJTMAKTWRDP-CALCHBBNSA-N
Physiochemical Descriptor:
Formula: C27 H26 F3 N5 O3 S
Molecular weight: 557.587
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 1
Rotatable Bonds: 8
Heavy Atoms: 39
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 3-[[7-[3-[(3~{S})-3-azanylpyrrolidin-1-yl]carbonyl-4-methyl-6-(trifluoromethyl)pyridin-2-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C27H26F3N5O3S/c1-12-8-17(27(28,29)30)33-21(18(12)23(36)34-7-5-13(31)10-34)15-4-6-32-16-9-14(39-22(15)16)11-35-24(37)19-20(25(35)38)26(19,2)3/h4,6,8-9,13,19-20H,5,7,10-11,31H2,1-3H3/t13-,19-,20+/m0/s1
InChIKey InChI 1.06 WGRZUBNKTDIWFS-QTJFZDIUSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1cc(nc(c2ccnc3cc(CN4C(=O)[C@H]5[C@@H](C4=O)C5(C)C)sc23)c1C(=O)N6CC[C@H](N)C6)C(F)(F)F
SMILES CACTVS 3.385 Cc1cc(nc(c2ccnc3cc(CN4C(=O)[CH]5[CH](C4=O)C5(C)C)sc23)c1C(=O)N6CC[CH](N)C6)C(F)(F)F
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1cc(nc(c1C(=O)N2CC[C@@H](C2)N)c3ccnc4c3sc(c4)CN5C(=O)C6C(C5=O)C6(C)C)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(nc(c1C(=O)N2CCC(C2)N)c3ccnc4c3sc(c4)CN5C(=O)C6C(C5=O)C6(C)C)C(F)(F)F
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