Ketcher 04181718112D 1 1.00000 0.00000 0 107114 0 1 0 999 V2000 8.3353 -3.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2029 -2.6886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0704 -3.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2029 -1.6886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3353 -1.1824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4670 -1.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3398 -0.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3353 -4.1828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0704 -4.1828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2552 -7.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1271 -7.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3949 -7.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1389 -6.1398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4067 -6.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2787 -5.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8235 -10.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8354 -9.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9870 -7.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9752 -8.6502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9515 -10.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2193 -10.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0913 -10.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3591 -10.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3709 -9.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1029 -9.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2426 -8.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4873 -10.6101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5107 -8.6102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8606 -7.1631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0108 -5.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0225 -4.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8945 -4.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 -6.1647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7074 -8.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5675 -9.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7192 -7.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4394 -8.6911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5912 -7.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4512 -7.6911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1681 -4.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5927 -6.1753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4603 -5.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4677 -4.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6076 -4.1665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9179 -3.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2961 -4.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4360 -4.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4476 -3.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1798 -3.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3196 -2.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3313 -1.6316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5874 -2.6112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5640 -4.6114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1507 -7.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2787 -7.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0109 -7.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2668 -6.1398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9990 -6.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1270 -5.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5822 -10.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5704 -9.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4187 -7.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4305 -8.6502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4542 -10.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1865 -10.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3145 -10.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0466 -10.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0348 -9.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3029 -9.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1631 -8.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9184 -10.6101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8951 -8.6102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5452 -7.1631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3950 -5.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3832 -4.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5113 -4.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5393 -6.1647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6984 -8.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8382 -9.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6865 -7.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9663 -8.6911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8147 -7.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9545 -7.6911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2377 -4.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8130 -6.1753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9455 -5.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9380 -4.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7981 -4.1665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4879 -3.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1096 -4.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9699 -4.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9581 -3.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2259 -3.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0862 -2.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0744 -1.6316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8183 -2.6112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8417 -4.6114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5830 -1.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5589 -5.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5107 -7.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4866 -11.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1977 -1.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2108 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8134 -1.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8374 -5.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8977 -7.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9218 -11.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 1 8 1 0 0 0 3 9 1 0 0 0 13 11 1 0 0 0 14 12 1 0 0 0 15 14 1 0 0 0 11 10 1 0 0 0 17 16 1 0 0 0 11 18 1 6 0 0 17 19 1 1 0 0 19 18 1 0 0 0 12 10 1 0 0 0 20 16 1 0 0 0 22 20 1 0 0 0 23 21 1 0 0 0 22 21 2 0 0 0 24 23 2 0 0 0 25 22 1 0 0 0 26 24 1 0 0 0 26 25 2 0 0 0 27 23 1 0 0 0 28 24 1 0 0 0 18 29 2 0 0 0 30 13 1 0 0 0 15 13 1 0 0 0 31 30 1 0 0 0 31 32 1 6 0 0 30 33 2 0 0 0 35 34 1 0 0 0 36 34 2 0 0 0 37 35 2 0 0 0 38 36 1 0 0 0 39 37 1 0 0 0 39 38 2 0 0 0 17 34 1 0 0 0 31 40 1 0 0 0 38 41 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 43 44 2 0 0 0 43 8 1 0 0 0 32 45 1 0 0 0 47 46 1 0 0 0 40 46 2 0 0 0 48 47 2 0 0 0 49 40 1 0 0 0 50 48 1 0 0 0 50 49 2 0 0 0 50 51 1 0 0 0 48 52 1 0 0 0 47 53 1 0 0 0 57 55 1 0 0 0 58 56 1 0 0 0 59 58 1 0 0 0 55 54 1 0 0 0 61 60 1 0 0 0 55 62 1 1 0 0 61 63 1 6 0 0 63 62 1 0 0 0 56 54 1 0 0 0 64 60 1 0 0 0 66 64 1 0 0 0 67 65 1 0 0 0 66 65 2 0 0 0 68 67 2 0 0 0 69 66 1 0 0 0 70 68 1 0 0 0 70 69 2 0 0 0 71 67 1 0 0 0 72 68 1 0 0 0 62 73 2 0 0 0 74 57 1 0 0 0 59 57 1 0 0 0 75 74 1 0 0 0 75 76 1 1 0 0 74 77 2 0 0 0 79 78 1 0 0 0 80 78 2 0 0 0 81 79 2 0 0 0 82 80 1 0 0 0 83 81 1 0 0 0 83 82 2 0 0 0 61 78 1 0 0 0 75 84 1 0 0 0 82 85 1 0 0 0 85 86 1 0 0 0 86 87 1 0 0 0 87 88 2 0 0 0 87 9 1 0 0 0 76 89 1 0 0 0 91 90 1 0 0 0 84 90 2 0 0 0 92 91 2 0 0 0 93 84 1 0 0 0 94 92 1 0 0 0 94 93 2 0 0 0 94 95 1 0 0 0 92 96 1 0 0 0 91 97 1 0 0 0 52 98 1 0 0 0 53 99 1 0 0 0 28100 1 0 0 0 27101 1 0 0 0 51102 1 0 0 0 95103 1 0 0 0 96104 1 0 0 0 97105 1 0 0 0 72106 1 0 0 0 71107 1 0 0 0 M END > CHEBI:136847 > AP20187 > A tertiary amino compound that is 2-(aminomethyl)-N,N-dimethylpropane-1,3-diamine in which the primary ammino groups have each been acylated by condensation with the carboxy group of 2-{3-[(1R)-3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy}acetic acid, the hydroxy groups of which have been esterified by condensation with the carboxy group of L-pipecolic acid, the nitrogen of which has been acylated by condensation with (2S)-2-(3,4,5-trimethoxyphenyl)butyric acid. It is a synthetic, cell-permeable ligand that can be used to induce homodimerization of fusion proteins containing the DmrB domain. > 3 > B/B Homodimerizer; AP 20187 > (1R)-3-(3,4-dimethoxyphenyl)-1-{3-[2-({3-[2-(3-{(1R)-3-(3,4-dimethoxyphenyl)-1-[({(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidin-2-yl}carbonyl)oxy]propyl}phenoxy)acetamido]-2-[(dimethylamino)methyl]propyl}amino)-2-oxoethoxy]phenyl}propyl (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate > C82H107N5O20 > 1482.752 > 1481.75094 > 0 > C(C(CNC(COC=1C=C(C=CC1)[C@@H](CCC2=CC(=C(C=C2)OC)OC)OC([C@H]3N(C([C@@H](CC)C4=CC(=C(C(=C4)OC)OC)OC)=O)CCCC3)=O)=O)CN(C)C)NC(COC=5C=C(C=CC5)[C@@H](CCC6=CC(=C(C=C6)OC)OC)OC([C@H]7N(C([C@@H](CC)C8=CC(=C(C(=C8)OC)OC)OC)=O)CCCC7)=O)=O > InChI=1S/C82H107N5O20/c1-15-61(57-43-71(98-9)77(102-13)72(44-57)99-10)79(90)86-37-19-17-27-63(86)81(92)106-65(33-29-52-31-35-67(94-5)69(39-52)96-7)55-23-21-25-59(41-55)104-50-75(88)83-47-54(49-85(3)4)48-84-76(89)51-105-60-26-22-24-56(42-60)66(34-30-53-32-36-68(95-6)70(40-53)97-8)107-82(93)64-28-18-20-38-87(64)80(91)62(16-2)58-45-73(100-11)78(103-14)74(46-58)101-12/h21-26,31-32,35-36,39-46,54,61-66H,15-20,27-30,33-34,37-38,47-51H2,1-14H3,(H,83,88)(H,84,89)/t61-,62-,63-,64-,65+,66+/m0/s1 > NSBGUMKAXUXKGI-BPNHAYRBSA-N > 195514-80-8 > 22811386 > 195514-80-8 > AP20187 > 17328681; 17962474; 24421317; 25928330; 27604214; 28173622; 28191782 $$$$