CDK 1030232200 42 42 0 0 0 0 0 0 0 0999 V2000 11.4315 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1460 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7171 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.0039 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 6 0 0 0 5 8 1 0 0 0 0 5 9 1 6 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 18 21 2 0 0 0 0 22 18 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 22 25 1 6 0 0 0 22 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 30 27 1 0 0 0 0 30 31 1 6 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 6 8 1 0 0 0 0 M END > CHEBI:208808 > Erythrochelin > 2 > (2R)-2-acetamido-5-[acetyl(hydroxy)amino]-N-[(2R)-1-[3-[(2S,5S)-5-[3-[acetyl(hydroxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl-hydroxyamino]-3-hydroxy-1-oxopropan-2-yl]pentanamide > C24H41N7O11 > 603.630 > 603.28641 > 0 > O=C1N[C@H](C(=O)N[C@H]1CCCN(O)C(=O)[C@H](NC(=O)[C@H](NC(=O)C)CCCN(O)C(=O)C)CO)CCCN(O)C(=O)C > InChI=1S/C24H41N7O11/c1-14(33)25-17(7-4-10-29(40)15(2)34)21(36)28-20(13-32)24(39)31(42)12-6-9-19-23(38)26-18(22(37)27-19)8-5-11-30(41)16(3)35/h17-20,32,40-42H,4-13H2,1-3H3,(H,25,33)(H,26,38)(H,27,37)(H,28,36)/t17-,18+,19+,20-/m1/s1 > OHIZVXAYPZKILQ-FUMNGEBKSA-N $$$$