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Structure details of probe VZ185 and control cisVZ185


VZ185 cisVZ185
2D structure 2D structure
IUPAC name 7-(4-((4-(5-(2-(((1-(2-((1-fluoro-cyclopropyl)-formylamino)-3,3-dimethyl-butyryl)-4-hydroxy-pyrrolidin-2-yl)-formylamino)-methyl)-5-(4-methyl-thiazol-5-yl)-phenoxy)-pentyl)-piperazin-1-yl)-methyl)-3,5-dimethoxy-phenyl)-9-methyl-3,9-diaza-bicyclo[4.4.0]deca-1(6),2,4,7-tetraen-10-one 7-(4-((4-(5-(2-(((1-(2-((1-fluoro-cyclopropyl)-formylamino)-3,3-dimethyl-butyryl)-4-hydroxy-pyrrolidin-2-yl)-formylamino)-methyl)-5-(4-methyl-thiazol-5-yl)-phenoxy)-pentyl)-piperazin-1-yl)-methyl)-3,5-dimethoxy-phenyl)-9-methyl-3,9-diaza-bicyclo[4.4.0]deca-1(6),2,4,7-tetraen-10-one
Molecular weight 994.48 g/mol 994.48 g/mol
SMILES Cc1c(c2ccc(CNC([C@@H]3C[C@H](CN3C([C@H](C(C)(C)C)NC(C3(CC3)F)=O)=O)O)=O)c(c2)OCCCCCN2CCN(CC2)Cc2c(cc(cc2OC)C2=CN(C)C(c3cnccc23)=O)OC)scn1 Cc1c(c2ccc(CNC([C@H]3C[C@H](CN3C([C@@H](C(C)(C)C)NC(C3(CC3)F)=O)=O)O)=O)c(c2)OCCCCCN2CCN(CC2)Cc2c(cc(cc2OC)C2=CN(C)C(c3cnccc23)=O)OC)scn1
InChi InChI=1S/C53H67FN8O8S/c1-33-46(71-32-57-33)34-11-12-35(27-56-48(64)42-26-37(63)29-62(42)50(66)47(52(2,3)4)58-51(67)53(54)14-15-53)43(23-34)70-22-10-8-9-17-60-18-20-61(21-19-60)31-41-44(68-6)24-36(25-45(41)69-7)40-30-59(5)49(65)39-28-55-16-13-38(39)40/h11-13,16,23-25,28,30,32,37,42,47,63H,8-10,14-15,17-22,26-27,29,31H2,1-7H3,(H,56,64)(H,58,67)/t37-,42+,47-/m1/s1 InChI=1S/C53H67FN8O8S/c1-33-46(71-32-57-33)34-11-12-35(27-56-48(64)42-26-37(63)29-62(42)50(66)47(52(2,3)4)58-51(67)53(54)14-15-53)43(23-34)70-22-10-8-9-17-60-18-20-61(21-19-60)31-41-44(68-6)24-36(25-45(41)69-7)40-30-59(5)49(65)39-28-55-16-13-38(39)40/h11-13,16,23-25,28,30,32,37,42,47,63H,8-10,14-15,17-22,26-27,29,31H2,1-7H3,(H,56,64)(H,58,67)/t37-,42-,47+/m1/s1
InChi key ZAGCLFXBHOXXEN-JPTLTNPLSA-N ZAGCLFXBHOXXEN-QEOSGXPJSA-N
Molecular formular C53H67FN8O8S C53H67FN8O8S
Number of chiral centres 3 3
Number of rotational bonds 23 23
Number of hydrogen bond acceptors 16 16
Number of hydrogen bond donors 3 3