Mrv1652306242117193D 52 53 0 0 0 0 999 V2000 3.8362 -0.2628 -2.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8962 -0.5634 -1.2196 N 0 0 2 0 0 0 0 0 0 0 0 0 2.6369 -0.8911 -0.6080 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7177 0.2762 -0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0851 1.3342 -1.2521 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3901 0.2144 -0.1296 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5017 1.3183 -0.1961 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6675 1.8734 1.2019 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5197 2.9709 1.2933 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3895 4.1840 0.6702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3626 5.3095 0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3777 4.3402 -0.0807 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7899 1.1202 -0.9005 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6746 0.0839 -0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7685 0.2809 0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3333 -0.9240 0.7490 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6347 -1.8749 0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8408 -3.2420 0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0022 -4.0684 -0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9570 -3.4874 -1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7725 -2.1281 -1.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6021 -1.2745 -0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8884 -1.2242 0.8458 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8297 -2.3982 0.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0420 1.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7335 -0.6939 -3.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9111 -0.6187 -3.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9182 0.8392 -2.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4661 0.0974 -0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1694 -1.7697 -1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0944 -0.6651 0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0304 2.1460 -0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0429 1.0826 1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3437 2.1329 1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2408 5.2023 0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7194 5.3872 1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8281 6.2768 0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2934 2.1306 -0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5317 0.9320 -1.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1558 1.1978 0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1843 -1.0537 1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6504 -3.6939 0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1601 -5.1249 -0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3058 -4.1416 -1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9649 -1.6418 -1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9342 -1.5392 1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 -2.1320 0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4581 -3.2019 0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7338 -2.7425 2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1475 0.8848 1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5771 -0.0903 1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1224 -0.1255 2.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 3 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 22 14 1 0 0 0 0 22 17 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 6 0 0 0 6 31 1 0 0 0 0 7 32 1 6 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 23 46 1 1 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 M END > NP0015408 > NP-MRD > [H]N(C(=O)[C@@]([H])(N([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12 > InChI=1S/C19H27N3O3/c1-12(2)18(20-4)19(24)22-15(11-25-13(3)23)9-14-10-21-17-8-6-5-7-16(14)17/h5-8,10,12,15,18,20-21H,9,11H2,1-4H3,(H,22,24)/t15-,18-/m0/s1 > ORZNHOJERHAKCE-YJBOKZPZSA-N > C19H27N3O3 > 345.443 > 345.205241741 > 3 > 52 > 38.081804400114805 > 1 > 3 > 0 > 1 > (2S)-3-(1H-indol-3-yl)-2-[(2S)-3-methyl-2-(methylamino)butanamido]propyl acetate > 2.26 > 2.0807845360000004 > -4.09 > 0 > 2 > 1 > 16.163700857979524 > 14.222224976662897 > 9.203094033464962 > 83.22 > 96.55450000000002 > 9 > 1 > 2.79e-02 g/l > (2S)-3-(1H-indol-3-yl)-2-[(2S)-3-methyl-2-(methylamino)butanamido]propyl acetate > 0 > NP0015408 > Acetylvalindolmycin $$$$