Ketcher 06011710162D 1 1.00000 0.00000 0 35 34 0 1 0 999 V2000 12.3569 -8.5084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0887 -8.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0887 -9.5082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2228 -8.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9544 -8.0086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2228 -7.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6864 -8.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8241 -8.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6827 -7.0030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5736 -8.4685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8120 -9.5095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6544 -10.0422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0866 -5.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2219 -5.0127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0900 -6.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9572 -5.0080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1620 -8.5084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2962 -4.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8935 -8.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4304 -3.5097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7594 -8.0086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2962 -5.0094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0278 -8.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1620 -3.5097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1620 -5.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0278 -7.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1620 -6.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8935 -9.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4910 -8.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6252 -8.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4912 -11.0076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6252 -9.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4912 -10.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4910 -7.0087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3569 -9.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 0 0 4 2 1 0 0 0 5 2 1 0 0 0 4 1 1 1 0 0 6 4 1 0 0 0 8 7 1 0 0 0 9 7 2 0 0 0 10 7 1 0 0 0 8 5 1 6 0 0 11 8 1 0 0 0 12 11 1 0 0 0 15 13 1 0 0 0 14 13 2 0 0 0 16 13 1 0 0 0 15 6 1 0 0 0 18 20 2 0 0 0 18 22 1 0 0 0 18 24 1 0 0 0 19 23 1 0 0 0 19 21 1 0 0 0 22 25 1 0 0 0 23 26 1 0 0 0 23 17 1 1 0 0 25 27 1 0 0 0 26 27 1 0 0 0 28 19 2 0 0 0 29 30 1 0 0 0 29 1 1 0 0 0 30 32 1 0 0 0 30 21 1 6 0 0 31 33 2 0 0 0 32 33 1 0 0 0 34 29 2 0 0 0 33 35 1 0 0 0 M END > CHEBI:137242 > Arg-Asp-Gln-Ser > 2 > RDQS; R-D-Q-S; L-Arg-L-Asp-L-Gln-L-Ser > L-arginyl-L-alpha-aspartyl-L-glutaminyl-L-serine > C18H32N8O9 > 504.496 > 504.22922 > 0 > N([C@H](C(=O)N[C@H](C(=O)O)CO)CCC(=O)N)C([C@H](CC(=O)O)NC([C@H](CCCNC(=N)N)N)=O)=O > InChI=1S/C18H32N8O9/c19-8(2-1-5-23-18(21)22)14(31)25-10(6-13(29)30)16(33)24-9(3-4-12(20)28)15(32)26-11(7-27)17(34)35/h8-11,27H,1-7,19H2,(H2,20,28)(H,24,33)(H,25,31)(H,26,32)(H,29,30)(H,34,35)(H4,21,22,23)/t8-,9-,10-,11-/m0/s1 > ALOVURZCXKYKJC-NAKRPEOUSA-N $$$$