Showing NP-Card for Sulfomycin II (NP0023353)
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Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 08:26:42 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:41:31 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0023353 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Sulfomycin II | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Sulfomycin II is found in Streptomyces viridochromogenes and Streptomyces viridochromogenes var. sulfomycini nov. var. MCRL-1368. It was first documented in 1996 (PMID: 8968404). Based on a literature review very few articles have been published on 2-{[(14S,17Z,24R,31Z)-31-ethylidene-12,15,22,29,36,39-hexahydroxy-14-[(1R)-1-hydroxyethyl]-24-methoxy-20,34-dimethyl-38,41-dimethylidene-17-propylidene-19,33,43-trioxa-9,26-dithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1⁸,¹¹.1¹⁸,²¹.1²⁵,²⁸.1³²,³⁵.0²,⁷]Nonatetraconta-1(44),2(7),3,5,8(49),10,12,15,18(48),20,22,25(47),27,29,32(46),34,36,39,42(45)-nonadecaen-4-yl]formamido}-N-(1-{[1-(C-hydroxycarbonimidoyl)eth-1-en-1-yl]-C-hydroxycarbonimidoyl}eth-1-en-1-yl)prop-2-enimidic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0023353 (Sulfomycin II)Mrv1652307042108173D 139145 0 0 0 0 999 V2000 15.2379 0.5651 -1.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9571 -0.2599 -0.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6851 -0.5980 -0.3848 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4585 -0.0869 -0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5657 0.7150 -1.8503 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1784 -0.4530 -0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1686 -1.3188 0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9023 -0.0043 -0.7699 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6226 0.8758 -1.8055 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4956 1.3788 -2.5319 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2184 1.2851 -2.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0936 2.1153 -3.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1190 0.8560 -1.3266 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7792 1.2560 -1.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3805 2.0449 -2.3952 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7138 0.7570 -0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8554 -0.3735 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8541 -0.7483 0.9878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6799 0.0128 1.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5815 1.1324 0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5900 1.4720 -0.4617 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5179 2.1594 0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7990 2.8059 -0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0423 3.7109 0.0203 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2435 3.6751 1.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1544 2.7170 1.6149 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3917 4.5353 2.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1219 5.8613 2.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2360 4.0692 3.3859 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4808 3.3972 3.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 2.1619 3.6368 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7858 3.9725 2.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8979 3.2177 3.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9969 5.2647 2.4220 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5410 5.8725 1.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9131 6.9859 1.3378 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6919 5.3914 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7754 4.7071 -0.5414 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6623 4.4080 -1.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4984 4.9081 -2.2270 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8821 5.5043 -1.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5504 6.1975 -1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7129 3.6693 -2.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3170 2.7697 -3.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3256 1.9753 -4.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1070 3.8346 -2.3190 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8069 3.9893 -1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4834 5.0803 -0.9965 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8143 3.0074 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3189 3.2684 1.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0724 1.7701 2.0633 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.3573 0.9200 0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3454 1.8167 -0.1870 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8165 -0.4847 0.5672 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9921 -1.1740 1.7669 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7786 -1.4940 2.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4522 -1.1280 -0.5554 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6968 -2.5326 -0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8901 -2.8903 -0.9444 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7321 -3.5797 -0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5018 -3.6086 -0.9788 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8950 -4.7451 -0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7450 -5.3994 0.1543 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8599 -4.7541 0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0455 -5.1996 1.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5284 -5.0559 -1.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1968 -6.3560 -1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8906 -6.8860 -1.4575 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1068 -7.8268 -2.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5585 -4.1190 -1.4520 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1696 -2.9004 -0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3763 -1.8479 -1.5918 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5532 -2.6337 0.4259 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1829 -3.8475 1.2278 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3291 -4.4912 1.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4487 -4.7216 0.4306 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3023 -1.6666 1.2035 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8193 -1.2242 2.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6558 -0.9157 3.3958 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3710 -1.1115 2.7962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2093 -1.5106 3.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8699 -1.1332 3.6681 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6953 -0.5098 2.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3907 -0.6223 1.8838 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1291 -0.9010 -0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4537 -0.6381 -0.6072 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9067 -1.6975 0.7223 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5764 1.1333 -2.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3023 0.7212 -2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6748 -1.2886 0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0193 -1.7528 1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2002 -1.6010 1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0711 -0.4044 -0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0049 2.4330 -3.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1895 2.5081 -3.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2757 0.1731 -0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7512 -1.0087 0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0268 -1.6593 1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8535 2.5963 -1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5546 6.5237 3.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5121 6.2976 1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8199 4.2821 4.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8877 3.5343 2.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7846 2.2310 3.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6332 5.9110 3.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6255 7.1113 -1.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7893 5.5702 -1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2164 6.4828 -0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2582 2.6294 -3.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0240 1.5183 -3.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8381 1.1434 -4.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9401 2.6258 -4.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7256 3.8524 -3.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7610 4.2039 1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7381 -0.3505 0.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2293 -0.5643 2.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9778 -1.9488 3.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1882 -2.2273 1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7523 -0.4869 -1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1993 -4.5715 1.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9365 -5.1729 0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9097 -6.2343 1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9562 -7.0626 -0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 -6.1068 -1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4088 -7.4701 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1735 -8.0847 -2.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5688 -8.7954 -2.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6905 -7.4394 -3.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0531 -4.4300 -2.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5538 -2.1079 0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4559 -3.5367 2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3020 -4.0012 1.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2559 -4.4536 3.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4320 -5.5605 1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2367 -5.5302 0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1996 -1.2649 0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2176 -1.9438 4.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0381 -1.3525 -1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9213 0.2886 -0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 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 2 3 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 3 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 2 3 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 2 3 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 39 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 54 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 62 66 1 0 0 0 0 66 67 2 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 66 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 74 76 1 0 0 0 0 73 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 78 80 1 0 0 0 0 80 81 2 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 2 0 0 0 0 2 85 1 0 0 0 0 85 86 1 0 0 0 0 85 87 2 0 0 0 0 21 16 1 0 0 0 0 26 22 1 0 0 0 0 41 37 2 0 0 0 0 53 49 1 0 0 0 0 64 60 2 0 0 0 0 84 80 1 0 0 0 0 83 19 1 0 0 0 0 1 88 1 0 0 0 0 1 89 1 0 0 0 0 3 90 1 0 0 0 0 7 91 1 0 0 0 0 7 92 1 0 0 0 0 8 93 1 0 0 0 0 12 94 1 0 0 0 0 12 95 1 0 0 0 0 13 96 1 0 0 0 0 17 97 1 0 0 0 0 18 98 1 0 0 0 0 23 99 1 0 0 0 0 28100 1 0 0 0 0 28101 1 0 0 0 0 29102 1 0 0 0 0 33103 1 0 0 0 0 33104 1 0 0 0 0 34105 1 0 0 0 0 42106 1 0 0 0 0 42107 1 0 0 0 0 42108 1 0 0 0 0 44109 1 0 0 0 0 45110 1 0 0 0 0 45111 1 0 0 0 0 45112 1 0 0 0 0 46113 1 0 0 0 0 50114 1 0 0 0 0 54115 1 6 0 0 0 56116 1 0 0 0 0 56117 1 0 0 0 0 56118 1 0 0 0 0 57119 1 0 0 0 0 65120 1 0 0 0 0 65121 1 0 0 0 0 65122 1 0 0 0 0 67123 1 0 0 0 0 68124 1 0 0 0 0 68125 1 0 0 0 0 69126 1 0 0 0 0 69127 1 0 0 0 0 69128 1 0 0 0 0 70129 1 0 0 0 0 73130 1 6 0 0 0 74131 1 1 0 0 0 75132 1 0 0 0 0 75133 1 0 0 0 0 75134 1 0 0 0 0 76135 1 0 0 0 0 77136 1 0 0 0 0 81137 1 0 0 0 0 86138 1 0 0 0 0 86139 1 0 0 0 0 M END 3D MOL for NP0023353 (Sulfomycin II)RDKit 3D 139145 0 0 0 0 0 0 0 0999 V2000 15.2379 0.5651 -1.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9571 -0.2599 -0.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6851 -0.5980 -0.3848 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4585 -0.0869 -0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5657 0.7150 -1.8503 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1784 -0.4530 -0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1686 -1.3188 0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9023 -0.0043 -0.7699 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6226 0.8758 -1.8055 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4956 1.3788 -2.5319 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2184 1.2851 -2.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0936 2.1153 -3.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1190 0.8560 -1.3266 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7792 1.2560 -1.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3805 2.0449 -2.3952 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7138 0.7570 -0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8554 -0.3735 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8541 -0.7483 0.9878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6799 0.0128 1.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5815 1.1324 0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5900 1.4720 -0.4617 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5179 2.1594 0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7990 2.8059 -0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0423 3.7109 0.0203 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2435 3.6751 1.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1544 2.7170 1.6149 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3917 4.5353 2.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1219 5.8613 2.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2360 4.0692 3.3859 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4808 3.3972 3.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 2.1619 3.6368 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7858 3.9725 2.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8979 3.2177 3.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9969 5.2647 2.4220 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5410 5.8725 1.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9131 6.9859 1.3378 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6919 5.3914 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7754 4.7071 -0.5414 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6623 4.4080 -1.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4984 4.9081 -2.2270 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8821 5.5043 -1.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5504 6.1975 -1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7129 3.6693 -2.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3170 2.7697 -3.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3256 1.9753 -4.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1070 3.8346 -2.3190 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8069 3.9893 -1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4834 5.0803 -0.9965 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8143 3.0074 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3189 3.2684 1.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0724 1.7701 2.0633 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.3573 0.9200 0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3454 1.8167 -0.1870 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8165 -0.4847 0.5672 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9921 -1.1740 1.7669 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7786 -1.4940 2.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4522 -1.1280 -0.5554 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6968 -2.5326 -0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8901 -2.8903 -0.9444 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7321 -3.5797 -0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5018 -3.6086 -0.9788 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8950 -4.7451 -0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7450 -5.3994 0.1543 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8599 -4.7541 0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0455 -5.1996 1.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5284 -5.0559 -1.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1968 -6.3560 -1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8906 -6.8860 -1.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1068 -7.8268 -2.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5585 -4.1190 -1.4520 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1696 -2.9004 -0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3763 -1.8479 -1.5918 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5532 -2.6337 0.4259 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1829 -3.8475 1.2278 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3291 -4.4912 1.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4487 -4.7216 0.4306 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3023 -1.6666 1.2035 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8193 -1.2242 2.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6558 -0.9157 3.3958 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3710 -1.1115 2.7962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2093 -1.5106 3.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8699 -1.1332 3.6681 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6953 -0.5098 2.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3907 -0.6223 1.8838 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1291 -0.9010 -0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4537 -0.6381 -0.6072 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9067 -1.6975 0.7223 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5764 1.1333 -2.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3023 0.7212 -2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6748 -1.2886 0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0193 -1.7528 1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2002 -1.6010 1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0711 -0.4044 -0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0049 2.4330 -3.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1895 2.5081 -3.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2757 0.1731 -0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7512 -1.0087 0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0268 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17.9213 0.2886 -0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 3 6 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 3 11 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 2 3 27 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 2 3 32 34 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 1 0 41 42 1 0 39 43 1 0 43 44 2 0 44 45 1 0 43 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 49 50 2 0 50 51 1 0 51 52 1 0 52 53 2 0 52 54 1 0 54 55 1 0 55 56 1 0 54 57 1 0 57 58 1 0 58 59 2 0 58 60 1 0 60 61 1 0 61 62 2 0 62 63 1 0 63 64 1 0 64 65 1 0 62 66 1 0 66 67 2 0 67 68 1 0 68 69 1 0 66 70 1 0 70 71 1 0 71 72 2 0 71 73 1 0 73 74 1 0 74 75 1 0 74 76 1 0 73 77 1 0 77 78 1 0 78 79 2 0 78 80 1 0 80 81 2 0 81 82 1 0 82 83 1 0 83 84 2 0 2 85 1 0 85 86 1 0 85 87 2 0 21 16 1 0 26 22 1 0 41 37 2 0 53 49 1 0 64 60 2 0 84 80 1 0 83 19 1 0 1 88 1 0 1 89 1 0 3 90 1 0 7 91 1 0 7 92 1 0 8 93 1 0 12 94 1 0 12 95 1 0 13 96 1 0 17 97 1 0 18 98 1 0 23 99 1 0 28100 1 0 28101 1 0 29102 1 0 33103 1 0 33104 1 0 34105 1 0 42106 1 0 42107 1 0 42108 1 0 44109 1 0 45110 1 0 45111 1 0 45112 1 0 46113 1 0 50114 1 0 54115 1 6 56116 1 0 56117 1 0 56118 1 0 57119 1 0 65120 1 0 65121 1 0 65122 1 0 67123 1 0 68124 1 0 68125 1 0 69126 1 0 69127 1 0 69128 1 0 70129 1 0 73130 1 6 74131 1 1 75132 1 0 75133 1 0 75134 1 0 76135 1 0 77136 1 0 81137 1 0 86138 1 0 86139 1 0 M END 3D SDF for NP0023353 (Sulfomycin II)Mrv1652307042108173D 139145 0 0 0 0 999 V2000 15.2379 0.5651 -1.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9571 -0.2599 -0.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6851 -0.5980 -0.3848 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4585 -0.0869 -0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5657 0.7150 -1.8503 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1784 -0.4530 -0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1686 -1.3188 0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9023 -0.0043 -0.7699 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6226 0.8758 -1.8055 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4956 1.3788 -2.5319 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2184 1.2851 -2.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0936 2.1153 -3.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1190 0.8560 -1.3266 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7792 1.2560 -1.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3805 2.0449 -2.3952 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7138 0.7570 -0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8554 -0.3735 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8541 -0.7483 0.9878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6799 0.0128 1.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5815 1.1324 0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5900 1.4720 -0.4617 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5179 2.1594 0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7990 2.8059 -0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0423 3.7109 0.0203 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2435 3.6751 1.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1544 2.7170 1.6149 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3917 4.5353 2.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1219 5.8613 2.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2360 4.0692 3.3859 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4808 3.3972 3.3286 C 0 0 0 0 0 0 0 0 0 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S 0 0 0 0 0 0 0 0 0 0 0 0 -7.3573 0.9200 0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3454 1.8167 -0.1870 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8165 -0.4847 0.5672 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9921 -1.1740 1.7669 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7786 -1.4940 2.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4522 -1.1280 -0.5554 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6968 -2.5326 -0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8901 -2.8903 -0.9444 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7321 -3.5797 -0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5018 -3.6086 -0.9788 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8950 -4.7451 -0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7450 -5.3994 0.1543 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8599 -4.7541 0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0455 -5.1996 1.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5284 -5.0559 -1.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1968 -6.3560 -1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8906 -6.8860 -1.4575 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1068 -7.8268 -2.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5585 -4.1190 -1.4520 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1696 -2.9004 -0.8761 C 0 0 0 0 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43 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 54 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 62 66 1 0 0 0 0 66 67 2 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 66 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 74 76 1 0 0 0 0 73 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 78 80 1 0 0 0 0 80 81 2 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 2 0 0 0 0 2 85 1 0 0 0 0 85 86 1 0 0 0 0 85 87 2 0 0 0 0 21 16 1 0 0 0 0 26 22 1 0 0 0 0 41 37 2 0 0 0 0 53 49 1 0 0 0 0 64 60 2 0 0 0 0 84 80 1 0 0 0 0 83 19 1 0 0 0 0 1 88 1 0 0 0 0 1 89 1 0 0 0 0 3 90 1 0 0 0 0 7 91 1 0 0 0 0 7 92 1 0 0 0 0 8 93 1 0 0 0 0 12 94 1 0 0 0 0 12 95 1 0 0 0 0 13 96 1 0 0 0 0 17 97 1 0 0 0 0 18 98 1 0 0 0 0 23 99 1 0 0 0 0 28100 1 0 0 0 0 28101 1 0 0 0 0 29102 1 0 0 0 0 33103 1 0 0 0 0 33104 1 0 0 0 0 34105 1 0 0 0 0 42106 1 0 0 0 0 42107 1 0 0 0 0 42108 1 0 0 0 0 44109 1 0 0 0 0 45110 1 0 0 0 0 45111 1 0 0 0 0 45112 1 0 0 0 0 46113 1 0 0 0 0 50114 1 0 0 0 0 54115 1 6 0 0 0 56116 1 0 0 0 0 56117 1 0 0 0 0 56118 1 0 0 0 0 57119 1 0 0 0 0 65120 1 0 0 0 0 65121 1 0 0 0 0 65122 1 0 0 0 0 67123 1 0 0 0 0 68124 1 0 0 0 0 68125 1 0 0 0 0 69126 1 0 0 0 0 69127 1 0 0 0 0 69128 1 0 0 0 0 70129 1 0 0 0 0 73130 1 6 0 0 0 74131 1 1 0 0 0 75132 1 0 0 0 0 75133 1 0 0 0 0 75134 1 0 0 0 0 76135 1 0 0 0 0 77136 1 0 0 0 0 81137 1 0 0 0 0 86138 1 0 0 0 0 86139 1 0 0 0 0 M END > <DATABASE_ID> NP0023353 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]([H])(C([H])([H])[H])[C@]1([H])N([H])C(=O)C2=C([H])SC(=N2)C2=C([H])C([H])=C(N=C2C2=C([H])OC(=N2)C(=C([H])[H])N([H])C(=O)C(=C([H])[H])N([H])C(=O)C2=C(OC(=N2)\C(N([H])C(=O)C2=C([H])SC(=N2)[C@@]([H])(OC([H])([H])[H])N([H])C(=O)C2=C(OC(=N2)\C(N([H])C1=O)=C(/[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])=C(/[H])C([H])([H])[H])C([H])([H])[H])C(=O)N([H])C(=C([H])[H])C(=O)N([H])C(=C([H])[H])C(=O)N([H])C(=C([H])[H])C(=O)N([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C54H52N16O15S2/c1-12-14-31-51-69-37(27(10)85-51)48(81)70-52(82-11)54-66-33(19-87-54)44(77)62-29(13-2)50-68-36(26(9)84-50)47(80)59-23(6)42(75)60-24(7)49-64-32(17-83-49)38-28(53-65-34(18-86-53)45(78)67-35(25(8)71)46(79)63-31)15-16-30(61-38)43(76)58-22(5)41(74)57-21(4)40(73)56-20(3)39(55)72/h13-19,25,35,52,71H,3-7,12H2,1-2,8-11H3,(H2,55,72)(H,56,73)(H,57,74)(H,58,76)(H,59,80)(H,60,75)(H,62,77)(H,63,79)(H,67,78)(H,70,81)/b29-13-,31-14-/t25-,35+,52-/m1/s1 > <INCHI_KEY> YLAOQAUAEMFVRM-YWNPJIHSSA-N > <FORMULA> C54H52N16O15S2 > <MOLECULAR_WEIGHT> 1229.23 > <EXACT_MASS> 1228.323947386 > <JCHEM_ACCEPTOR_COUNT> 18 > <JCHEM_ATOM_COUNT> 139 > <JCHEM_AVERAGE_POLARIZABILITY> 122.87704439236472 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 11 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> N-(1-carbamoyleth-1-en-1-yl)-2-(2-{[(14S,17Z,24R,31Z)-31-ethylidene-14-[(1R)-1-hydroxyethyl]-24-methoxy-20,34-dimethyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-17-propylidene-19,33,43-trioxa-9,26-dithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1^{8,11}.1^{18,21}.1^{25,28}.1^{32,35}.0^{2,7}]nonatetraconta-1(44),2,4,6,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaen-4-yl]formamido}prop-2-enamido)prop-2-enamide > <ALOGPS_LOGP> 3.87 > <JCHEM_LOGP> -1.3075497893333314 > <ALOGPS_LOGS> -5.04 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.340410558005608 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.222407423601387 > <JCHEM_POLAR_SURFACE_AREA> 451.20999999999987 > <JCHEM_REFRACTIVITY> 319.8203 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.13e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> N-(1-carbamoyleth-1-en-1-yl)-2-(2-{[(14S,17Z,24R,31Z)-31-ethylidene-14-[(1R)-1-hydroxyethyl]-24-methoxy-20,34-dimethyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-17-propylidene-19,33,43-trioxa-9,26-dithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1^{8,11}.1^{18,21}.1^{25,28}.1^{32,35}.0^{2,7}]nonatetraconta-1(44),2,4,6,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaen-4-yl]formamido}prop-2-enamido)prop-2-enamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0023353 (Sulfomycin II)RDKit 3D 139145 0 0 0 0 0 0 0 0999 V2000 15.2379 0.5651 -1.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9571 -0.2599 -0.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6851 -0.5980 -0.3848 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4585 -0.0869 -0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5657 0.7150 -1.8503 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1784 -0.4530 -0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1686 -1.3188 0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9023 -0.0043 -0.7699 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6226 0.8758 -1.8055 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4956 1.3788 -2.5319 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2184 1.2851 -2.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0936 2.1153 -3.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1190 0.8560 -1.3266 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7792 1.2560 -1.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3805 2.0449 -2.3952 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7138 0.7570 -0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8554 -0.3735 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8541 -0.7483 0.9878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6799 0.0128 1.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5815 1.1324 0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5900 1.4720 -0.4617 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5179 2.1594 0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7990 2.8059 -0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0423 3.7109 0.0203 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2435 3.6751 1.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1544 2.7170 1.6149 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3917 4.5353 2.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1219 5.8613 2.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2360 4.0692 3.3859 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4808 3.3972 3.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 2.1619 3.6368 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7858 3.9725 2.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8979 3.2177 3.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9969 5.2647 2.4220 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5410 5.8725 1.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9131 6.9859 1.3378 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6919 5.3914 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7754 4.7071 -0.5414 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6623 4.4080 -1.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4984 4.9081 -2.2270 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8821 5.5043 -1.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5504 6.1975 -1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7129 3.6693 -2.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3170 2.7697 -3.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3256 1.9753 -4.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1070 3.8346 -2.3190 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8069 3.9893 -1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4834 5.0803 -0.9965 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8143 3.0074 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3189 3.2684 1.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0724 1.7701 2.0633 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.3573 0.9200 0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3454 1.8167 -0.1870 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8165 -0.4847 0.5672 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9921 -1.1740 1.7669 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7786 -1.4940 2.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4522 -1.1280 -0.5554 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6968 -2.5326 -0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8901 -2.8903 -0.9444 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7321 -3.5797 -0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5018 -3.6086 -0.9788 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8950 -4.7451 -0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7450 -5.3994 0.1543 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8599 -4.7541 0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0455 -5.1996 1.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5284 -5.0559 -1.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1968 -6.3560 -1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8906 -6.8860 -1.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1068 -7.8268 -2.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5585 -4.1190 -1.4520 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1696 -2.9004 -0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3763 -1.8479 -1.5918 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5532 -2.6337 0.4259 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1829 -3.8475 1.2278 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3291 -4.4912 1.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4487 -4.7216 0.4306 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3023 -1.6666 1.2035 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8193 -1.2242 2.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6558 -0.9157 3.3958 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3710 -1.1115 2.7962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2093 -1.5106 3.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8699 -1.1332 3.6681 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6953 -0.5098 2.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3907 -0.6223 1.8838 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1291 -0.9010 -0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4537 -0.6381 -0.6072 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9067 -1.6975 0.7223 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5764 1.1333 -2.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3023 0.7212 -2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6748 -1.2886 0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0193 -1.7528 1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2002 -1.6010 1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0711 -0.4044 -0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0049 2.4330 -3.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1895 2.5081 -3.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2757 0.1731 -0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7512 -1.0087 0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0268 -1.6593 1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8535 2.5963 -1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5546 6.5237 3.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5121 6.2976 1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8199 4.2821 4.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8877 3.5343 2.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7846 2.2310 3.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6332 5.9110 3.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6255 7.1113 -1.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7893 5.5702 -1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2164 6.4828 -0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2582 2.6294 -3.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0240 1.5183 -3.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8381 1.1434 -4.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9401 2.6258 -4.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7256 3.8524 -3.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7610 4.2039 1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7381 -0.3505 0.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2293 -0.5643 2.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9778 -1.9488 3.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1882 -2.2273 1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7523 -0.4869 -1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1993 -4.5715 1.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9365 -5.1729 0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9097 -6.2343 1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9562 -7.0626 -0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 -6.1068 -1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4088 -7.4701 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1735 -8.0847 -2.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5688 -8.7954 -2.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6905 -7.4394 -3.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0531 -4.4300 -2.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5538 -2.1079 0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4559 -3.5367 2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3020 -4.0012 1.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2559 -4.4536 3.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4320 -5.5605 1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2367 -5.5302 0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1996 -1.2649 0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2176 -1.9438 4.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0381 -1.3525 -1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9213 0.2886 -0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 3 6 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 3 11 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 2 3 27 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 2 3 32 34 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 1 0 41 42 1 0 39 43 1 0 43 44 2 0 44 45 1 0 43 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 49 50 2 0 50 51 1 0 51 52 1 0 52 53 2 0 52 54 1 0 54 55 1 0 55 56 1 0 54 57 1 0 57 58 1 0 58 59 2 0 58 60 1 0 60 61 1 0 61 62 2 0 62 63 1 0 63 64 1 0 64 65 1 0 62 66 1 0 66 67 2 0 67 68 1 0 68 69 1 0 66 70 1 0 70 71 1 0 71 72 2 0 71 73 1 0 73 74 1 0 74 75 1 0 74 76 1 0 73 77 1 0 77 78 1 0 78 79 2 0 78 80 1 0 80 81 2 0 81 82 1 0 82 83 1 0 83 84 2 0 2 85 1 0 85 86 1 0 85 87 2 0 21 16 1 0 26 22 1 0 41 37 2 0 53 49 1 0 64 60 2 0 84 80 1 0 83 19 1 0 1 88 1 0 1 89 1 0 3 90 1 0 7 91 1 0 7 92 1 0 8 93 1 0 12 94 1 0 12 95 1 0 13 96 1 0 17 97 1 0 18 98 1 0 23 99 1 0 28100 1 0 28101 1 0 29102 1 0 33103 1 0 33104 1 0 34105 1 0 42106 1 0 42107 1 0 42108 1 0 44109 1 0 45110 1 0 45111 1 0 45112 1 0 46113 1 0 50114 1 0 54115 1 6 56116 1 0 56117 1 0 56118 1 0 57119 1 0 65120 1 0 65121 1 0 65122 1 0 67123 1 0 68124 1 0 68125 1 0 69126 1 0 69127 1 0 69128 1 0 70129 1 0 73130 1 6 74131 1 1 75132 1 0 75133 1 0 75134 1 0 76135 1 0 77136 1 0 81137 1 0 86138 1 0 86139 1 0 M END PDB for NP0023353 (Sulfomycin II)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 15.238 0.565 -1.842 0.00 0.00 C+0 HETATM 2 C UNK 0 14.957 -0.260 -0.866 0.00 0.00 C+0 HETATM 3 N UNK 0 13.685 -0.598 -0.385 0.00 0.00 N+0 HETATM 4 C UNK 0 12.459 -0.087 -0.896 0.00 0.00 C+0 HETATM 5 O UNK 0 12.566 0.715 -1.850 0.00 0.00 O+0 HETATM 6 C UNK 0 11.178 -0.453 -0.360 0.00 0.00 C+0 HETATM 7 C UNK 0 11.169 -1.319 0.681 0.00 0.00 C+0 HETATM 8 N UNK 0 9.902 -0.004 -0.770 0.00 0.00 N+0 HETATM 9 C UNK 0 9.623 0.876 -1.806 0.00 0.00 C+0 HETATM 10 O UNK 0 10.496 1.379 -2.532 0.00 0.00 O+0 HETATM 11 C UNK 0 8.218 1.285 -2.110 0.00 0.00 C+0 HETATM 12 C UNK 0 8.094 2.115 -3.116 0.00 0.00 C+0 HETATM 13 N UNK 0 7.119 0.856 -1.327 0.00 0.00 N+0 HETATM 14 C UNK 0 5.779 1.256 -1.509 0.00 0.00 C+0 HETATM 15 O UNK 0 5.380 2.045 -2.395 0.00 0.00 O+0 HETATM 16 C UNK 0 4.714 0.757 -0.622 0.00 0.00 C+0 HETATM 17 C UNK 0 4.855 -0.374 0.112 0.00 0.00 C+0 HETATM 18 C UNK 0 3.854 -0.748 0.988 0.00 0.00 C+0 HETATM 19 C UNK 0 2.680 0.013 1.145 0.00 0.00 C+0 HETATM 20 C UNK 0 2.582 1.132 0.397 0.00 0.00 C+0 HETATM 21 N UNK 0 3.590 1.472 -0.462 0.00 0.00 N+0 HETATM 22 C UNK 0 1.518 2.159 0.452 0.00 0.00 C+0 HETATM 23 C UNK 0 0.799 2.806 -0.525 0.00 0.00 C+0 HETATM 24 O UNK 0 0.042 3.711 0.020 0.00 0.00 O+0 HETATM 25 C UNK 0 0.244 3.675 1.311 0.00 0.00 C+0 HETATM 26 N UNK 0 1.154 2.717 1.615 0.00 0.00 N+0 HETATM 27 C UNK 0 -0.392 4.535 2.352 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.122 5.861 2.300 0.00 0.00 C+0 HETATM 29 N UNK 0 -1.236 4.069 3.386 0.00 0.00 N+0 HETATM 30 C UNK 0 -2.481 3.397 3.329 0.00 0.00 C+0 HETATM 31 O UNK 0 -2.500 2.162 3.637 0.00 0.00 O+0 HETATM 32 C UNK 0 -3.786 3.973 2.953 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.898 3.218 3.156 0.00 0.00 C+0 HETATM 34 N UNK 0 -3.997 5.265 2.422 0.00 0.00 N+0 HETATM 35 C UNK 0 -3.541 5.872 1.253 0.00 0.00 C+0 HETATM 36 O UNK 0 -2.913 6.986 1.338 0.00 0.00 O+0 HETATM 37 C UNK 0 -3.692 5.391 -0.130 0.00 0.00 C+0 HETATM 38 N UNK 0 -4.775 4.707 -0.541 0.00 0.00 N+0 HETATM 39 C UNK 0 -4.662 4.408 -1.831 0.00 0.00 C+0 HETATM 40 O UNK 0 -3.498 4.908 -2.227 0.00 0.00 O+0 HETATM 41 C UNK 0 -2.882 5.504 -1.252 0.00 0.00 C+0 HETATM 42 C UNK 0 -1.550 6.197 -1.285 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.713 3.669 -2.516 0.00 0.00 C+0 HETATM 44 C UNK 0 -5.317 2.770 -3.437 0.00 0.00 C+0 HETATM 45 C UNK 0 -6.326 1.975 -4.182 0.00 0.00 C+0 HETATM 46 N UNK 0 -7.107 3.835 -2.319 0.00 0.00 N+0 HETATM 47 C UNK 0 -7.807 3.989 -1.105 0.00 0.00 C+0 HETATM 48 O UNK 0 -8.483 5.080 -0.997 0.00 0.00 O+0 HETATM 49 C UNK 0 -7.814 3.007 0.011 0.00 0.00 C+0 HETATM 50 C UNK 0 -8.319 3.268 1.275 0.00 0.00 C+0 HETATM 51 S UNK 0 -8.072 1.770 2.063 0.00 0.00 S+0 HETATM 52 C UNK 0 -7.357 0.920 0.767 0.00 0.00 C+0 HETATM 53 N UNK 0 -7.345 1.817 -0.187 0.00 0.00 N+0 HETATM 54 C UNK 0 -6.816 -0.485 0.567 0.00 0.00 C+0 HETATM 55 O UNK 0 -6.992 -1.174 1.767 0.00 0.00 O+0 HETATM 56 C UNK 0 -5.779 -1.494 2.360 0.00 0.00 C+0 HETATM 57 N UNK 0 -7.452 -1.128 -0.555 0.00 0.00 N+0 HETATM 58 C UNK 0 -7.697 -2.533 -0.651 0.00 0.00 C+0 HETATM 59 O UNK 0 -8.890 -2.890 -0.944 0.00 0.00 O+0 HETATM 60 C UNK 0 -6.732 -3.580 -0.450 0.00 0.00 C+0 HETATM 61 N UNK 0 -5.502 -3.609 -0.979 0.00 0.00 N+0 HETATM 62 C UNK 0 -4.895 -4.745 -0.599 0.00 0.00 C+0 HETATM 63 O UNK 0 -5.745 -5.399 0.154 0.00 0.00 O+0 HETATM 64 C UNK 0 -6.860 -4.754 0.279 0.00 0.00 C+0 HETATM 65 C UNK 0 -8.046 -5.200 1.059 0.00 0.00 C+0 HETATM 66 C UNK 0 -3.528 -5.056 -1.035 0.00 0.00 C+0 HETATM 67 C UNK 0 -3.197 -6.356 -1.054 0.00 0.00 C+0 HETATM 68 C UNK 0 -1.891 -6.886 -1.458 0.00 0.00 C+0 HETATM 69 C UNK 0 -2.107 -7.827 -2.625 0.00 0.00 C+0 HETATM 70 N UNK 0 -2.559 -4.119 -1.452 0.00 0.00 N+0 HETATM 71 C UNK 0 -2.170 -2.900 -0.876 0.00 0.00 C+0 HETATM 72 O UNK 0 -2.376 -1.848 -1.592 0.00 0.00 O+0 HETATM 73 C UNK 0 -1.553 -2.634 0.426 0.00 0.00 C+0 HETATM 74 C UNK 0 -1.183 -3.848 1.228 0.00 0.00 C+0 HETATM 75 C UNK 0 -2.329 -4.491 1.939 0.00 0.00 C+0 HETATM 76 O UNK 0 -0.449 -4.722 0.431 0.00 0.00 O+0 HETATM 77 N UNK 0 -2.302 -1.667 1.204 0.00 0.00 N+0 HETATM 78 C UNK 0 -1.819 -1.224 2.486 0.00 0.00 C+0 HETATM 79 O UNK 0 -2.656 -0.916 3.396 0.00 0.00 O+0 HETATM 80 C UNK 0 -0.371 -1.111 2.796 0.00 0.00 C+0 HETATM 81 C UNK 0 0.209 -1.511 3.983 0.00 0.00 C+0 HETATM 82 S UNK 0 1.870 -1.133 3.668 0.00 0.00 S+0 HETATM 83 C UNK 0 1.695 -0.510 2.086 0.00 0.00 C+0 HETATM 84 N UNK 0 0.391 -0.622 1.884 0.00 0.00 N+0 HETATM 85 C UNK 0 16.129 -0.901 -0.211 0.00 0.00 C+0 HETATM 86 N UNK 0 17.454 -0.638 -0.607 0.00 0.00 N+0 HETATM 87 O UNK 0 15.907 -1.698 0.722 0.00 0.00 O+0 HETATM 88 H UNK 0 14.576 1.133 -2.454 0.00 0.00 H+0 HETATM 89 H UNK 0 16.302 0.721 -2.100 0.00 0.00 H+0 HETATM 90 H UNK 0 13.675 -1.289 0.422 0.00 0.00 H+0 HETATM 91 H UNK 0 12.019 -1.753 1.138 0.00 0.00 H+0 HETATM 92 H UNK 0 10.200 -1.601 1.092 0.00 0.00 H+0 HETATM 93 H UNK 0 9.071 -0.404 -0.197 0.00 0.00 H+0 HETATM 94 H UNK 0 9.005 2.433 -3.638 0.00 0.00 H+0 HETATM 95 H UNK 0 7.189 2.508 -3.479 0.00 0.00 H+0 HETATM 96 H UNK 0 7.276 0.173 -0.522 0.00 0.00 H+0 HETATM 97 H UNK 0 5.751 -1.009 0.031 0.00 0.00 H+0 HETATM 98 H UNK 0 4.027 -1.659 1.559 0.00 0.00 H+0 HETATM 99 H UNK 0 0.854 2.596 -1.585 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.555 6.524 3.032 0.00 0.00 H+0 HETATM 101 H UNK 0 0.512 6.298 1.531 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.820 4.282 4.384 0.00 0.00 H+0 HETATM 103 H UNK 0 -5.888 3.534 2.924 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.785 2.231 3.580 0.00 0.00 H+0 HETATM 105 H UNK 0 -4.633 5.911 3.037 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.626 7.111 -1.954 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.789 5.570 -1.757 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.216 6.483 -0.285 0.00 0.00 H+0 HETATM 109 H UNK 0 -4.258 2.629 -3.640 0.00 0.00 H+0 HETATM 110 H UNK 0 -7.024 1.518 -3.429 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.838 1.143 -4.692 0.00 0.00 H+0 HETATM 112 H UNK 0 -6.940 2.626 -4.838 0.00 0.00 H+0 HETATM 113 H UNK 0 -7.726 3.852 -3.226 0.00 0.00 H+0 HETATM 114 H UNK 0 -8.761 4.204 1.661 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.738 -0.351 0.358 0.00 0.00 H+0 HETATM 116 H UNK 0 -5.229 -0.564 2.552 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.978 -1.949 3.354 0.00 0.00 H+0 HETATM 118 H UNK 0 -5.188 -2.227 1.788 0.00 0.00 H+0 HETATM 119 H UNK 0 -7.752 -0.487 -1.355 0.00 0.00 H+0 HETATM 120 H UNK 0 -8.199 -4.572 1.970 0.00 0.00 H+0 HETATM 121 H UNK 0 -8.937 -5.173 0.410 0.00 0.00 H+0 HETATM 122 H UNK 0 -7.910 -6.234 1.387 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.956 -7.063 -0.743 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.191 -6.107 -1.788 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.409 -7.470 -0.641 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.174 -8.085 -2.727 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.569 -8.795 -2.443 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.690 -7.439 -3.559 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.053 -4.430 -2.372 0.00 0.00 H+0 HETATM 130 H UNK 0 -0.554 -2.108 0.243 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.456 -3.537 2.036 0.00 0.00 H+0 HETATM 132 H UNK 0 -3.302 -4.001 1.672 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.256 -4.454 3.040 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.432 -5.561 1.647 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.237 -5.530 0.964 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.200 -1.265 0.874 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.218 -1.944 4.886 0.00 0.00 H+0 HETATM 138 H UNK 0 18.038 -1.353 -1.105 0.00 0.00 H+0 HETATM 139 H UNK 0 17.921 0.289 -0.421 0.00 0.00 H+0 CONECT 1 2 88 89 CONECT 2 1 3 85 CONECT 3 2 4 90 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 8 CONECT 7 6 91 92 CONECT 8 6 9 93 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 13 CONECT 12 11 94 95 CONECT 13 11 14 96 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 21 CONECT 17 16 18 97 CONECT 18 17 19 98 CONECT 19 18 20 83 CONECT 20 19 21 22 CONECT 21 20 16 CONECT 22 20 23 26 CONECT 23 22 24 99 CONECT 24 23 25 CONECT 25 24 26 27 CONECT 26 25 22 CONECT 27 25 28 29 CONECT 28 27 100 101 CONECT 29 27 30 102 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 34 CONECT 33 32 103 104 CONECT 34 32 35 105 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 41 CONECT 38 37 39 CONECT 39 38 40 43 CONECT 40 39 41 CONECT 41 40 42 37 CONECT 42 41 106 107 108 CONECT 43 39 44 46 CONECT 44 43 45 109 CONECT 45 44 110 111 112 CONECT 46 43 47 113 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 53 CONECT 50 49 51 114 CONECT 51 50 52 CONECT 52 51 53 54 CONECT 53 52 49 CONECT 54 52 55 57 115 CONECT 55 54 56 CONECT 56 55 116 117 118 CONECT 57 54 58 119 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 61 64 CONECT 61 60 62 CONECT 62 61 63 66 CONECT 63 62 64 CONECT 64 63 65 60 CONECT 65 64 120 121 122 CONECT 66 62 67 70 CONECT 67 66 68 123 CONECT 68 67 69 124 125 CONECT 69 68 126 127 128 CONECT 70 66 71 129 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 77 130 CONECT 74 73 75 76 131 CONECT 75 74 132 133 134 CONECT 76 74 135 CONECT 77 73 78 136 CONECT 78 77 79 80 CONECT 79 78 CONECT 80 78 81 84 CONECT 81 80 82 137 CONECT 82 81 83 CONECT 83 82 84 19 CONECT 84 83 80 CONECT 85 2 86 87 CONECT 86 85 138 139 CONECT 87 85 CONECT 88 1 CONECT 89 1 CONECT 90 3 CONECT 91 7 CONECT 92 7 CONECT 93 8 CONECT 94 12 CONECT 95 12 CONECT 96 13 CONECT 97 17 CONECT 98 18 CONECT 99 23 CONECT 100 28 CONECT 101 28 CONECT 102 29 CONECT 103 33 CONECT 104 33 CONECT 105 34 CONECT 106 42 CONECT 107 42 CONECT 108 42 CONECT 109 44 CONECT 110 45 CONECT 111 45 CONECT 112 45 CONECT 113 46 CONECT 114 50 CONECT 115 54 CONECT 116 56 CONECT 117 56 CONECT 118 56 CONECT 119 57 CONECT 120 65 CONECT 121 65 CONECT 122 65 CONECT 123 67 CONECT 124 68 CONECT 125 68 CONECT 126 69 CONECT 127 69 CONECT 128 69 CONECT 129 70 CONECT 130 73 CONECT 131 74 CONECT 132 75 CONECT 133 75 CONECT 134 75 CONECT 135 76 CONECT 136 77 CONECT 137 81 CONECT 138 86 CONECT 139 86 MASTER 0 0 0 0 0 0 0 0 139 0 290 0 END SMILES for NP0023353 (Sulfomycin II)[H]O[C@]([H])(C([H])([H])[H])[C@]1([H])N([H])C(=O)C2=C([H])SC(=N2)C2=C([H])C([H])=C(N=C2C2=C([H])OC(=N2)C(=C([H])[H])N([H])C(=O)C(=C([H])[H])N([H])C(=O)C2=C(OC(=N2)\C(N([H])C(=O)C2=C([H])SC(=N2)[C@@]([H])(OC([H])([H])[H])N([H])C(=O)C2=C(OC(=N2)\C(N([H])C1=O)=C(/[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])=C(/[H])C([H])([H])[H])C([H])([H])[H])C(=O)N([H])C(=C([H])[H])C(=O)N([H])C(=C([H])[H])C(=O)N([H])C(=C([H])[H])C(=O)N([H])[H] INCHI for NP0023353 (Sulfomycin II)InChI=1S/C54H52N16O15S2/c1-12-14-31-51-69-37(27(10)85-51)48(81)70-52(82-11)54-66-33(19-87-54)44(77)62-29(13-2)50-68-36(26(9)84-50)47(80)59-23(6)42(75)60-24(7)49-64-32(17-83-49)38-28(53-65-34(18-86-53)45(78)67-35(25(8)71)46(79)63-31)15-16-30(61-38)43(76)58-22(5)41(74)57-21(4)40(73)56-20(3)39(55)72/h13-19,25,35,52,71H,3-7,12H2,1-2,8-11H3,(H2,55,72)(H,56,73)(H,57,74)(H,58,76)(H,59,80)(H,60,75)(H,62,77)(H,63,79)(H,67,78)(H,70,81)/b29-13-,31-14-/t25-,35+,52-/m1/s1 3D Structure for NP0023353 (Sulfomycin II) | 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Synonyms |
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Chemical Formula | C54H52N16O15S2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1229.2300 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1228.32395 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | N-(1-carbamoyleth-1-en-1-yl)-2-(2-{[(14S,17Z,24R,31Z)-31-ethylidene-14-[(1R)-1-hydroxyethyl]-24-methoxy-20,34-dimethyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-17-propylidene-19,33,43-trioxa-9,26-dithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1^{8,11}.1^{18,21}.1^{25,28}.1^{32,35}.0^{2,7}]nonatetraconta-1(44),2,4,6,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaen-4-yl]formamido}prop-2-enamido)prop-2-enamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | N-(1-carbamoyleth-1-en-1-yl)-2-(2-{[(14S,17Z,24R,31Z)-31-ethylidene-14-[(1R)-1-hydroxyethyl]-24-methoxy-20,34-dimethyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-17-propylidene-19,33,43-trioxa-9,26-dithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1^{8,11}.1^{18,21}.1^{25,28}.1^{32,35}.0^{2,7}]nonatetraconta-1(44),2,4,6,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaen-4-yl]formamido}prop-2-enamido)prop-2-enamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC\C=C1/NC(=O)[C@@H](NC(=O)C2=CSC(=N2)C2=C(N=C(C=C2)C(=O)NC(=C)C(=O)NC(=C)C(=O)NC(=C)C(N)=O)C2=COC(=N2)C(=C)NC(=O)C(=C)NC(=O)C2=C(C)OC(=N2)\C(NC(=O)C2=CSC(=N2)[C@H](NC(=O)C2=C(C)OC1=N2)OC)=C\C)[C@@H](C)O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C54H52N16O15S2/c1-12-14-31-51-69-37(27(10)85-51)48(81)70-52(82-11)54-66-33(19-87-54)44(77)62-29(13-2)50-68-36(26(9)84-50)47(80)59-23(6)42(75)60-24(7)49-64-32(17-83-49)38-28(53-65-34(18-86-53)45(78)67-35(25(8)71)46(79)63-31)15-16-30(61-38)43(76)58-22(5)41(74)57-21(4)40(73)56-20(3)39(55)72/h13-19,25,35,52,71H,3-7,12H2,1-2,8-11H3,(H2,55,72)(H,56,73)(H,57,74)(H,58,76)(H,59,80)(H,60,75)(H,62,77)(H,63,79)(H,67,78)(H,70,81)/b29-13-,31-14-/t25-,35+,52-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | YLAOQAUAEMFVRM-YWNPJIHSSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA006554 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78437031 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139584958 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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