Ketcher 03252009542D 1 1.00000 0.00000 0 76 80 0 1 0 999 V2000 12.0989 -13.1159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9631 -13.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2801 -14.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4109 -15.1983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8274 -13.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0031 -10.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2852 -13.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4102 -10.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6918 -11.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8274 -12.1101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1389 -10.5888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4203 -11.5996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1236 -17.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2746 -10.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1820 -16.1586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3245 -16.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8723 -10.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1336 -16.5933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.0031 -15.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6918 -13.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6817 -14.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8730 -15.1983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5509 -12.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1813 -16.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0031 -16.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3295 -17.5839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4953 -15.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9631 -14.6170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1444 -15.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9929 -9.0876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5459 -10.0985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6867 -10.6040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2746 -9.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 -18.0894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8723 -14.5967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5960 -10.5685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9880 -18.0945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4552 -16.0879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1389 -14.5918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.1838 -16.0777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7906 -12.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4052 -8.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7266 -10.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6817 -7.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8522 -17.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5357 -9.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4102 -7.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6765 -8.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5509 -7.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4766 -13.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7166 -18.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8174 -7.0862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8723 -11.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7899 -12.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6060 -11.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5560 -13.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8623 -16.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5909 -16.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1489 -13.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7115 -19.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5757 -17.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7266 -16.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4203 -13.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2846 -13.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7418 -12.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5706 -19.5853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4349 -18.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4400 -19.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4087 -16.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2743 -16.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2721 -17.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1377 -18.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1420 -16.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5410 -16.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6754 -16.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -17.6983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 7 3 1 6 0 0 4 3 1 0 0 0 5 2 1 0 0 0 6 11 1 0 0 0 7 1 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 5 10 1 1 0 0 11 14 1 0 0 0 12 23 1 0 0 0 13 18 1 0 0 0 14 8 1 0 0 0 15 27 1 0 0 0 16 38 1 0 0 0 17 6 1 0 0 0 25 18 1 6 0 0 19 39 1 0 0 0 20 5 1 0 0 0 21 20 1 0 0 0 22 21 1 0 0 0 23 9 1 0 0 0 24 22 1 0 0 0 25 19 1 0 0 0 26 16 2 0 0 0 27 21 2 0 0 0 28 2 2 0 0 0 29 3 2 0 0 0 30 6 2 0 0 0 31 8 2 0 0 0 32 9 2 0 0 0 14 33 1 6 0 0 34 13 2 0 0 0 35 19 2 0 0 0 36 43 2 0 0 0 37 13 1 0 0 0 38 58 1 0 0 0 39 59 1 0 0 0 40 16 1 0 0 0 41 1 1 0 0 0 42 33 1 0 0 0 43 17 1 0 0 0 44 48 1 0 0 0 45 37 1 0 0 0 46 42 1 0 0 0 47 42 2 0 0 0 48 46 2 0 0 0 49 47 1 0 0 0 50 7 1 0 0 0 51 45 1 0 0 0 52 44 1 0 0 0 53 17 2 0 0 0 54 41 1 0 0 0 55 36 1 0 0 0 23 56 1 1 0 0 57 25 1 0 0 0 58 62 1 0 0 0 59 64 1 0 0 0 60 51 2 0 0 0 61 51 1 0 0 0 62 57 1 0 0 0 63 56 1 0 0 0 64 63 1 0 0 0 65 53 1 0 0 0 66 60 1 0 0 0 67 61 2 0 0 0 68 67 1 0 0 0 50 54 1 0 0 0 15 24 2 0 0 0 44 49 2 0 0 0 55 65 2 0 0 0 68 66 2 0 0 0 4 69 1 0 0 0 69 70 1 0 0 0 70 71 1 0 0 0 71 72 1 0 0 0 70 73 1 1 0 0 69 74 1 1 0 0 74 75 2 0 0 0 74 76 1 0 0 0 M END > CHEBI:147302 > CGP-42112A > A hexapeptide consisting of L-tyrosine, L-lysine, L-histidine, L-proline and L-isoleucine amino acid residues coupled in sequence and in which the amino group of the L-tyrosyl residue is substituted by a (pyridin-3-ylcarbonyl)nitrilo group and in which the L-lysyl side chain amino group is substituted by a {N2-[(benzyloxy)carbonyl]-L-arginyl}nitrilo group. It is a potent angiotensin II receptor type 2 (AT2 receptor) agonist. > 3 > Nalpha-nicotinoyl-Tyr-(Nalpha-Cbz-Arg)-Lys-His-Pro-Ile; N(6)-{N(2)-[(benzyloxy)carbonyl]-L-arginyl}-N(2)-[N-(pyridine-3-carbonyl)-L-tyrosyl]-L-lysyl-L-histidyl-L-prolyl-L-isoleucine; N(6)-[[(phenylmethoxy)carbonyl]-L-Arg-]-N(2)-[[(pyridin-3-yl)carbonyl]-L-Tyr-]-L-Lys-L-His-L-Pro-L-Ile-OH; CGP42112A; CGP-42112A; CGP-42112; CGP 42112A > N(6)-{N(2)-[(benzyloxy)carbonyl]-L-arginyl}-N(2)-[N-(pyridin-3-ylcarbonyl)-L-tyrosyl]-L-lysyl-L-histidyl-L-prolyl-L-isoleucine > C52H69N13O11 > 1052.204 > 1051.52395 > 0 > N1(C([C@@H](NC([C@@H](NC([C@@H](NC(C=2C=NC=CC2)=O)CC=3C=CC(O)=CC3)=O)CCCCNC([C@@H](NC(=O)OCC4=CC=CC=C4)CCCNC(=N)N)=O)=O)CC=5NC=NC5)=O)[C@H](C(N[C@@H]([C@H](CC)C)C(=O)O)=O)CCC1 > InChI=1S/C52H69N13O11/c1-3-32(2)43(50(73)74)64-48(71)42-17-11-25-65(42)49(72)41(27-36-29-56-31-59-36)62-46(69)39(60-47(70)40(26-33-18-20-37(66)21-19-33)61-44(67)35-14-9-22-55-28-35)15-7-8-23-57-45(68)38(16-10-24-58-51(53)54)63-52(75)76-30-34-12-5-4-6-13-34/h4-6,9,12-14,18-22,28-29,31-32,38-43,66H,3,7-8,10-11,15-17,23-27,30H2,1-2H3,(H,56,59)(H,57,68)(H,60,70)(H,61,67)(H,62,69)(H,63,75)(H,64,71)(H,73,74)(H4,53,54,58)/t32-,38-,39-,40-,41-,42-,43-/m0/s1 > UXGNARZDONUMMK-LRMQDCNJSA-N > 127060-75-7 > 8184948 > 127060-75-7 > 11454929; 12689346; 14615403; 16380464; 21803946; 23201312; 24712284; 24957202; 25014541; 25100281; 25947168; 2775266; 7606467; 9316402 $$$$