Structural Complex
Chemical ID: A1KDB
IUPAC Name: 2-[3-[2-[2-[3-[5-carboxy-4-[[2-fluoranyl-4-(prop-2-enoylamino)phenyl]methyl]-1,3-thiazol-2-yl]phenoxy]ethyl-methyl-amino]ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc(Cc2csc(-c3cccc(OCCNCCOc4cccc(-c5nccs5)c4)c3)n2)cc1
InChI: InChI=1S/C29H27N3O2S2/c1-2-6-22(7-3-1)18-25-21-36-29(32-25)24-9-5-11-27(20-24)34-16-13-30-12-15-33-26-10-4-8-23(19-26)28-31-14-17-35-28/h1-11,14,17,19-21,30H,12-13,15-16,18H2
InChI Key: MUENJOZSMMABOX-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C36 H33 F N4 O7 S2
Molecular weight: 716.798
Hydrogen Bond Acceptor: 12
Hydrogen Bond Donor: 3
Rotatable Bonds: 18
Heavy Atoms: 50
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 2-[3-[2-[2-[3-[5-carboxy-4-[[2-fluoranyl-4-(prop-2-enoylamino)phenyl]methyl]-1,3-thiazol-2-yl]phenoxy]ethyl-methyl-amino]ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C36H33FN4O7S2/c1-4-30(42)39-25-12-11-22(28(37)20-25)19-29-32(36(45)46)50-34(40-29)24-8-6-10-27(18-24)48-16-14-41(3)13-15-47-26-9-5-7-23(17-26)33-38-21(2)31(49-33)35(43)44/h4-12,17-18,20H,1,13-16,19H2,2-3H3,(H,39,42)(H,43,44)(H,45,46)
InChIKey InChI 1.06 PQTUBGBRAOQWJS-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 CN(CCOc1cccc(c1)c2sc(C(O)=O)c(C)n2)CCOc3cccc(c3)c4sc(C(O)=O)c(Cc5ccc(NC(=O)C=C)cc5F)n4
SMILES CACTVS 3.385 CN(CCOc1cccc(c1)c2sc(C(O)=O)c(C)n2)CCOc3cccc(c3)c4sc(C(O)=O)c(Cc5ccc(NC(=O)C=C)cc5F)n4
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1c(sc(n1)c2cccc(c2)OCCN(C)CCOc3cccc(c3)c4nc(c(s4)C(=O)O)Cc5ccc(cc5F)NC(=O)C=C)C(=O)O
SMILES OpenEye OEToolkits 2.0.7 Cc1c(sc(n1)c2cccc(c2)OCCN(C)CCOc3cccc(c3)c4nc(c(s4)C(=O)O)Cc5ccc(cc5F)NC(=O)C=C)C(=O)O
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