Showing NP-Card for Bisoxazolomycin (NP0017018)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 01:51:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:24:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0017018 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Bisoxazolomycin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Bisoxazolomycin is found in Streptomyces. It was first documented in 2017 (PMID: 28951599). Based on a literature review very few articles have been published on (2S,3S,4R)-3-[(1S,3R,4R)-9-{[(3R)-1,3-dihydroxy-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trien-1-ylidene]amino}-4-hydroxy-1-methoxy-3-methylnona-5,7-dien-1-yl]-2-{[(2S,3S,4R)-3-[(1S,3R,4R)-9-{[(3R)-1,3-dihydroxy-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trien-1-ylidene]amino}-4-hydroxy-1-methoxy-3-methylnona-5,7-dien-1-yl]-3-hydroxy-2-(hydroxymethyl)-1,4-dimethyl-5-oxopyrrolidine-2-carbonyloxy]methyl}-3-hydroxy-1,4-dimethyl-5-oxopyrrolidine-2-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0017018 (Bisoxazolomycin)Mrv1652307042107243D 195198 0 0 0 0 999 V2000 4.3623 -0.9175 -5.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2999 -1.0402 -4.8976 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1795 -0.1044 -5.3786 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1749 -1.0783 -5.7761 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1347 -0.8471 -6.4339 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0085 -0.2641 -7.8244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8694 -2.1474 -6.4646 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9524 -2.5365 -5.0575 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2864 -2.1307 -6.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1173 -2.7179 -6.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5502 -3.0391 -5.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7095 -3.7606 -4.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6782 -4.4171 -3.6850 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2583 -4.1559 -2.3926 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8826 -5.0922 -1.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1086 -6.0887 -1.7591 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2209 -5.1085 0.0200 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4784 -4.3946 0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3585 -6.5466 0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0852 -4.5095 0.8715 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5102 -4.6458 2.2132 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9812 -3.0579 0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5539 -2.5869 -0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1339 -2.2029 1.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0734 -0.7217 1.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1092 0.0504 2.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1599 0.9099 3.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1973 1.7545 4.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2495 2.5480 5.3947 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2181 1.8179 6.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1704 0.9039 7.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7238 0.5012 8.3821 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5529 1.1714 8.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3014 1.9344 7.6138 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0759 0.6646 -4.1279 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3461 1.2491 -3.8602 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8839 -0.3148 -2.9559 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8253 -0.1187 -1.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4745 -0.1469 -2.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2313 -0.8763 -1.8664 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0408 0.9757 -3.3786 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4127 1.3228 -3.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0817 1.7379 -3.9074 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5932 2.6720 -2.7885 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5462 3.5175 -2.2820 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8201 4.3192 -1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0422 4.1428 -0.7506 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0702 5.2819 -0.4386 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9888 6.5503 -0.4018 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5292 7.5209 0.4250 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1709 5.7541 -0.8220 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9503 5.6273 -2.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6374 6.5491 0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3238 7.5819 0.2956 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1230 5.8764 1.5173 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7946 6.7685 2.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1139 4.9100 1.0762 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1913 5.0959 1.5280 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6048 3.5229 1.1474 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3359 2.9692 2.6182 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5317 1.5375 2.5566 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5289 0.9058 1.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3536 0.6995 3.8238 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1262 0.8355 4.8484 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1304 -0.6889 3.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7714 -1.5347 3.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8084 -2.8129 2.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6916 -3.7088 3.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7325 -5.0210 2.3985 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9782 -4.6907 1.5575 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1594 -4.4520 2.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2024 -4.6295 3.5142 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4169 -3.9572 1.6510 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7551 -4.9382 0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3180 -2.6117 1.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5677 -4.0502 2.6458 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7734 -5.4911 2.7381 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1744 -3.6753 4.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4893 -4.8228 5.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6715 -2.6457 4.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2328 -1.3415 4.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7575 -0.5552 5.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2853 0.7929 5.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8149 1.5402 6.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3342 2.9049 5.8356 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9603 3.1485 6.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6405 3.3557 7.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3262 3.5506 7.7156 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1838 3.4785 6.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8275 3.2400 5.6839 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3216 2.5592 0.2758 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5818 2.1654 -0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7900 2.6245 -5.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3587 2.8487 -5.4065 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8423 3.2180 -5.6790 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1914 -1.1773 -6.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2386 -1.5351 -5.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7076 0.1469 -5.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6577 0.3750 -6.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9187 -1.8227 -4.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7109 -1.8127 -6.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7162 -0.0687 -5.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0563 -0.2667 -8.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5469 -0.9838 -8.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3530 0.7533 -7.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3255 -2.9607 -6.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2472 -1.7603 -4.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6191 -1.6760 -7.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5832 -3.1415 -5.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2941 -2.7975 -6.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0633 -3.7884 -4.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5425 -4.7651 -3.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0306 -5.5558 -3.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8823 -3.4012 -2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5473 -3.4404 -0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3782 -5.0414 0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4657 -4.1654 1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6387 -6.4658 1.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1735 -7.0980 0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3899 -7.1066 0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1436 -5.0615 0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6700 -4.5091 2.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6482 -1.8681 -0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2799 -1.9355 -1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0454 -3.3620 -1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3130 -2.5601 2.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9887 -0.4552 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2425 -1.0156 3.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0076 2.0346 2.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5196 0.5828 5.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4123 3.3409 5.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2332 3.1924 5.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0589 0.5452 6.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9926 1.0330 9.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5017 1.8876 -4.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1231 -1.3606 -3.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7426 0.4506 -2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2988 -1.1326 -1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3490 0.1904 -0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5249 2.3699 -3.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 0.6098 -2.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8240 1.3380 -4.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2873 3.4458 -3.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2055 2.2185 -2.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0373 6.2421 -0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0012 6.9051 -1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7472 8.3956 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3199 5.2204 -2.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2764 6.6498 -2.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8952 5.0593 -1.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0725 5.2877 1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3687 6.4483 3.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1849 7.8100 2.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2682 6.7639 2.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7342 4.2974 1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7665 3.5855 1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6813 3.2395 2.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0537 3.4268 3.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5350 1.1961 2.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0090 0.2196 0.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2447 0.2634 2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2056 1.6486 1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7420 0.9344 4.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7616 0.5347 5.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8329 -0.9800 2.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4445 -1.3365 4.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0735 -2.9980 2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3983 -3.5685 3.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9352 -5.0996 1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9253 -5.8779 2.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8430 -4.6712 0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3440 -5.9292 0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8646 -4.9451 0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3680 -4.4926 -0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1234 -1.9685 1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3889 -2.6463 -0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3738 -2.0970 1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4829 -3.6027 2.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6396 -5.6801 2.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5348 -5.7854 4.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4262 -4.5556 5.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6875 -4.8593 5.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5212 -2.8409 5.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2351 -0.9202 3.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7252 -0.9199 6.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3075 1.2089 4.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7827 1.0850 7.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9869 3.6540 6.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3230 3.1763 4.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2919 3.3548 8.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2220 3.5811 6.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3509 1.9584 0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3409 1.2094 -0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8820 2.9956 -0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1789 4.1442 -5.6271 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 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 17 15 1 6 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 3 35 1 0 0 0 0 35 36 1 1 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 48 46 1 6 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 48 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 57 58 1 1 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 63 64 1 0 0 0 0 63 65 1 0 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 73 71 1 1 0 0 0 73 74 1 0 0 0 0 73 75 1 0 0 0 0 73 76 1 0 0 0 0 76 77 1 0 0 0 0 76 78 1 0 0 0 0 78 79 1 0 0 0 0 78 80 2 0 0 0 0 80 81 1 0 0 0 0 81 82 2 0 0 0 0 82 83 1 0 0 0 0 83 84 2 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 2 0 0 0 0 87 88 1 0 0 0 0 88 89 2 0 0 0 0 89 90 1 0 0 0 0 59 91 1 0 0 0 0 91 92 1 0 0 0 0 43 93 1 6 0 0 0 93 94 2 0 0 0 0 93 95 1 0 0 0 0 34 30 1 0 0 0 0 43 35 1 0 0 0 0 57 48 1 0 0 0 0 90 86 1 0 0 0 0 1 96 1 0 0 0 0 1 97 1 0 0 0 0 1 98 1 0 0 0 0 3 99 1 6 0 0 0 4100 1 0 0 0 0 4101 1 0 0 0 0 5102 1 1 0 0 0 6103 1 0 0 0 0 6104 1 0 0 0 0 6105 1 0 0 0 0 7106 1 6 0 0 0 8107 1 0 0 0 0 9108 1 0 0 0 0 10109 1 0 0 0 0 11110 1 0 0 0 0 12111 1 0 0 0 0 13112 1 0 0 0 0 13113 1 0 0 0 0 14114 1 0 0 0 0 18115 1 0 0 0 0 18116 1 0 0 0 0 18117 1 0 0 0 0 19118 1 0 0 0 0 19119 1 0 0 0 0 19120 1 0 0 0 0 20121 1 1 0 0 0 21122 1 0 0 0 0 23123 1 0 0 0 0 23124 1 0 0 0 0 23125 1 0 0 0 0 24126 1 0 0 0 0 25127 1 0 0 0 0 26128 1 0 0 0 0 27129 1 0 0 0 0 28130 1 0 0 0 0 29131 1 0 0 0 0 29132 1 0 0 0 0 31133 1 0 0 0 0 33134 1 0 0 0 0 36135 1 0 0 0 0 37136 1 6 0 0 0 38137 1 0 0 0 0 38138 1 0 0 0 0 38139 1 0 0 0 0 42140 1 0 0 0 0 42141 1 0 0 0 0 42142 1 0 0 0 0 44143 1 0 0 0 0 44144 1 0 0 0 0 49145 1 0 0 0 0 49146 1 0 0 0 0 50147 1 0 0 0 0 52148 1 0 0 0 0 52149 1 0 0 0 0 52150 1 0 0 0 0 55151 1 1 0 0 0 56152 1 0 0 0 0 56153 1 0 0 0 0 56154 1 0 0 0 0 58155 1 0 0 0 0 59156 1 1 0 0 0 60157 1 0 0 0 0 60158 1 0 0 0 0 61159 1 6 0 0 0 62160 1 0 0 0 0 62161 1 0 0 0 0 62162 1 0 0 0 0 63163 1 1 0 0 0 64164 1 0 0 0 0 65165 1 0 0 0 0 66166 1 0 0 0 0 67167 1 0 0 0 0 68168 1 0 0 0 0 69169 1 0 0 0 0 69170 1 0 0 0 0 70171 1 0 0 0 0 74172 1 0 0 0 0 74173 1 0 0 0 0 74174 1 0 0 0 0 75175 1 0 0 0 0 75176 1 0 0 0 0 75177 1 0 0 0 0 76178 1 6 0 0 0 77179 1 0 0 0 0 79180 1 0 0 0 0 79181 1 0 0 0 0 79182 1 0 0 0 0 80183 1 0 0 0 0 81184 1 0 0 0 0 82185 1 0 0 0 0 83186 1 0 0 0 0 84187 1 0 0 0 0 85188 1 0 0 0 0 85189 1 0 0 0 0 87190 1 0 0 0 0 89191 1 0 0 0 0 92192 1 0 0 0 0 92193 1 0 0 0 0 92194 1 0 0 0 0 95195 1 0 0 0 0 M END 3D MOL for NP0017018 (Bisoxazolomycin)RDKit 3D 195198 0 0 0 0 0 0 0 0999 V2000 4.3623 -0.9175 -5.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2999 -1.0402 -4.8976 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1795 -0.1044 -5.3786 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1749 -1.0783 -5.7761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1347 -0.8471 -6.4339 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0085 -0.2641 -7.8244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8694 -2.1474 -6.4646 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9524 -2.5365 -5.0575 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2864 -2.1307 -6.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1173 -2.7179 -6.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5502 -3.0391 -5.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7095 -3.7606 -4.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6782 -4.4171 -3.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2583 -4.1559 -2.3926 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8826 -5.0922 -1.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1086 -6.0887 -1.7591 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2209 -5.1085 0.0200 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4784 -4.3946 0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3585 -6.5466 0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0852 -4.5095 0.8715 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5102 -4.6458 2.2132 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9812 -3.0579 0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5539 -2.5869 -0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1339 -2.2029 1.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0734 -0.7217 1.3849 C 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 2.0422 4.1428 -0.7506 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0702 5.2819 -0.4386 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9888 6.5503 -0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 7.5209 0.4250 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1709 5.7541 -0.8220 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9503 5.6273 -2.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6374 6.5491 0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3238 7.5819 0.2956 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1230 5.8764 1.5173 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7946 6.7685 2.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1139 4.9100 1.0762 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1913 5.0959 1.5280 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6048 3.5229 1.1474 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3359 2.9692 2.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5317 1.5375 2.5566 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5289 0.9058 1.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3536 0.6995 3.8238 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1262 0.8355 4.8484 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1304 -0.6889 3.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7714 -1.5347 3.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8084 -2.8129 2.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6916 -3.7088 3.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7325 -5.0210 2.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9782 -4.6907 1.5575 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1594 -4.4520 2.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2024 -4.6295 3.5142 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4169 -3.9572 1.6510 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7551 -4.9382 0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3180 -2.6117 1.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5677 -4.0502 2.6458 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7734 -5.4911 2.7381 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1744 -3.6753 4.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4893 -4.8228 5.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6715 -2.6457 4.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2328 -1.3415 4.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7575 -0.5552 5.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2853 0.7929 5.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8149 1.5402 6.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3342 2.9049 5.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9603 3.1485 6.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6405 3.3557 7.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3262 3.5506 7.7156 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1838 3.4785 6.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8275 3.2400 5.6839 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3216 2.5592 0.2758 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5818 2.1654 -0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7900 2.6245 -5.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3587 2.8487 -5.4065 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8423 3.2180 -5.6790 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1914 -1.1773 -6.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2386 -1.5351 -5.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7076 0.1469 -5.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6577 0.3750 -6.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9187 -1.8227 -4.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7109 -1.8127 -6.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7162 -0.0687 -5.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0563 -0.2667 -8.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5469 -0.9838 -8.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3530 0.7533 -7.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3255 -2.9607 -6.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2472 -1.7603 -4.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6191 -1.6760 -7.8233 H 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 -2.3509 1.9584 0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3409 1.2094 -0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8820 2.9956 -0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1789 4.1442 -5.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 17 15 1 6 17 18 1 0 17 19 1 0 17 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 3 35 1 0 35 36 1 1 35 37 1 0 37 38 1 0 37 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 2 0 48 46 1 6 48 49 1 0 49 50 1 0 48 51 1 0 51 52 1 0 51 53 1 0 53 54 2 0 53 55 1 0 55 56 1 0 55 57 1 0 57 58 1 1 57 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 61 63 1 0 63 64 1 0 63 65 1 0 65 66 2 0 66 67 1 0 67 68 2 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 2 0 73 71 1 1 73 74 1 0 73 75 1 0 73 76 1 0 76 77 1 0 76 78 1 0 78 79 1 0 78 80 2 0 80 81 1 0 81 82 2 0 82 83 1 0 83 84 2 0 84 85 1 0 85 86 1 0 86 87 2 0 87 88 1 0 88 89 2 0 89 90 1 0 59 91 1 0 91 92 1 0 43 93 1 6 93 94 2 0 93 95 1 0 34 30 1 0 43 35 1 0 57 48 1 0 90 86 1 0 1 96 1 0 1 97 1 0 1 98 1 0 3 99 1 6 4100 1 0 4101 1 0 5102 1 1 6103 1 0 6104 1 0 6105 1 0 7106 1 6 8107 1 0 9108 1 0 10109 1 0 11110 1 0 12111 1 0 13112 1 0 13113 1 0 14114 1 0 18115 1 0 18116 1 0 18117 1 0 19118 1 0 19119 1 0 19120 1 0 20121 1 1 21122 1 0 23123 1 0 23124 1 0 23125 1 0 24126 1 0 25127 1 0 26128 1 0 27129 1 0 28130 1 0 29131 1 0 29132 1 0 31133 1 0 33134 1 0 36135 1 0 37136 1 6 38137 1 0 38138 1 0 38139 1 0 42140 1 0 42141 1 0 42142 1 0 44143 1 0 44144 1 0 49145 1 0 49146 1 0 50147 1 0 52148 1 0 52149 1 0 52150 1 0 55151 1 1 56152 1 0 56153 1 0 56154 1 0 58155 1 0 59156 1 1 60157 1 0 60158 1 0 61159 1 6 62160 1 0 62161 1 0 62162 1 0 63163 1 1 64164 1 0 65165 1 0 66166 1 0 67167 1 0 68168 1 0 69169 1 0 69170 1 0 70171 1 0 74172 1 0 74173 1 0 74174 1 0 75175 1 0 75176 1 0 75177 1 0 76178 1 6 77179 1 0 79180 1 0 79181 1 0 79182 1 0 80183 1 0 81184 1 0 82185 1 0 83186 1 0 84187 1 0 85188 1 0 85189 1 0 87190 1 0 89191 1 0 92192 1 0 92193 1 0 92194 1 0 95195 1 0 M END 3D SDF for NP0017018 (Bisoxazolomycin)Mrv1652307042107243D 195198 0 0 0 0 999 V2000 4.3623 -0.9175 -5.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2999 -1.0402 -4.8976 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1795 -0.1044 -5.3786 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1749 -1.0783 -5.7761 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1347 -0.8471 -6.4339 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0085 -0.2641 -7.8244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8694 -2.1474 -6.4646 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9524 -2.5365 -5.0575 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2864 -2.1307 -6.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1173 -2.7179 -6.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5502 -3.0391 -5.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7095 -3.7606 -4.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6782 -4.4171 -3.6850 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2583 -4.1559 -2.3926 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8826 -5.0922 -1.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1086 -6.0887 -1.7591 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2209 -5.1085 0.0200 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4784 -4.3946 0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3585 -6.5466 0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0852 -4.5095 0.8715 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5102 -4.6458 2.2132 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9812 -3.0579 0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5539 -2.5869 -0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1339 -2.2029 1.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0734 -0.7217 1.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1092 0.0504 2.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1599 0.9099 3.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1973 1.7545 4.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2495 2.5480 5.3947 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2181 1.8179 6.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1704 0.9039 7.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7238 0.5012 8.3821 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5529 1.1714 8.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3014 1.9344 7.6138 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0759 0.6646 -4.1279 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3461 1.2491 -3.8602 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8839 -0.3148 -2.9559 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8253 -0.1187 -1.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4745 -0.1469 -2.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2313 -0.8763 -1.8664 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0408 0.9757 -3.3786 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4127 1.3228 -3.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0817 1.7379 -3.9074 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5932 2.6720 -2.7885 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5462 3.5175 -2.2820 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8201 4.3192 -1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0422 4.1428 -0.7506 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0702 5.2819 -0.4386 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9888 6.5503 -0.4018 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5292 7.5209 0.4250 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1709 5.7541 -0.8220 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9503 5.6273 -2.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6374 6.5491 0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3238 7.5819 0.2956 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1230 5.8764 1.5173 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7946 6.7685 2.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1139 4.9100 1.0762 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1913 5.0959 1.5280 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6048 3.5229 1.1474 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3359 2.9692 2.6182 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5317 1.5375 2.5566 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5289 0.9058 1.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3536 0.6995 3.8238 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1262 0.8355 4.8484 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1304 -0.6889 3.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7714 -1.5347 3.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8084 -2.8129 2.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6916 -3.7088 3.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7325 -5.0210 2.3985 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9782 -4.6907 1.5575 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1594 -4.4520 2.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2024 -4.6295 3.5142 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4169 -3.9572 1.6510 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7551 -4.9382 0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3180 -2.6117 1.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5677 -4.0502 2.6458 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7734 -5.4911 2.7381 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1744 -3.6753 4.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4893 -4.8228 5.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6715 -2.6457 4.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2328 -1.3415 4.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7575 -0.5552 5.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2853 0.7929 5.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8149 1.5402 6.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3342 2.9049 5.8356 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9603 3.1485 6.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6405 3.3557 7.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3262 3.5506 7.7156 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1838 3.4785 6.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8275 3.2400 5.6839 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3216 2.5592 0.2758 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5818 2.1654 -0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7900 2.6245 -5.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3587 2.8487 -5.4065 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8423 3.2180 -5.6790 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1914 -1.1773 -6.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2386 -1.5351 -5.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7076 0.1469 -5.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6577 0.3750 -6.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9187 -1.8227 -4.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7109 -1.8127 -6.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7162 -0.0687 -5.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0563 -0.2667 -8.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5469 -0.9838 -8.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3530 0.7533 -7.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3255 -2.9607 -6.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2472 -1.7603 -4.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6191 -1.6760 -7.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5832 -3.1415 -5.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2941 -2.7975 -6.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0633 -3.7884 -4.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5425 -4.7651 -3.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0306 -5.5558 -3.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8823 -3.4012 -2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5473 -3.4404 -0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3782 -5.0414 0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4657 -4.1654 1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6387 -6.4658 1.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1735 -7.0980 0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3899 -7.1066 0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1436 -5.0615 0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6700 -4.5091 2.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6482 -1.8681 -0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2799 -1.9355 -1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0454 -3.3620 -1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3130 -2.5601 2.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9887 -0.4552 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2425 -1.0156 3.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0076 2.0346 2.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5196 0.5828 5.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4123 3.3409 5.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2332 3.1924 5.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0589 0.5452 6.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9926 1.0330 9.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5017 1.8876 -4.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1231 -1.3606 -3.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7426 0.4506 -2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2988 -1.1326 -1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3490 0.1904 -0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5249 2.3699 -3.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 0.6098 -2.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8240 1.3380 -4.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2873 3.4458 -3.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2055 2.2185 -2.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0373 6.2421 -0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0012 6.9051 -1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7472 8.3956 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3199 5.2204 -2.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2764 6.6498 -2.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8952 5.0593 -1.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0725 5.2877 1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3687 6.4483 3.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1849 7.8100 2.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2682 6.7639 2.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7342 4.2974 1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7665 3.5855 1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6813 3.2395 2.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0537 3.4268 3.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5350 1.1961 2.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0090 0.2196 0.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2447 0.2634 2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2056 1.6486 1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7420 0.9344 4.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7616 0.5347 5.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8329 -0.9800 2.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4445 -1.3365 4.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0735 -2.9980 2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3983 -3.5685 3.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9352 -5.0996 1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9253 -5.8779 2.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8430 -4.6712 0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3440 -5.9292 0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8646 -4.9451 0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3680 -4.4926 -0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1234 -1.9685 1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3889 -2.6463 -0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3738 -2.0970 1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4829 -3.6027 2.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6396 -5.6801 2.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5348 -5.7854 4.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4262 -4.5556 5.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6875 -4.8593 5.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5212 -2.8409 5.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2351 -0.9202 3.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7252 -0.9199 6.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3075 1.2089 4.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7827 1.0850 7.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9869 3.6540 6.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3230 3.1763 4.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2919 3.3548 8.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2220 3.5811 6.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3509 1.9584 0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3409 1.2094 -0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8820 2.9956 -0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1789 4.1442 -5.6271 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 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 17 15 1 6 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 3 35 1 0 0 0 0 35 36 1 1 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 48 46 1 6 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 48 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 57 58 1 1 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 63 64 1 0 0 0 0 63 65 1 0 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 73 71 1 1 0 0 0 73 74 1 0 0 0 0 73 75 1 0 0 0 0 73 76 1 0 0 0 0 76 77 1 0 0 0 0 76 78 1 0 0 0 0 78 79 1 0 0 0 0 78 80 2 0 0 0 0 80 81 1 0 0 0 0 81 82 2 0 0 0 0 82 83 1 0 0 0 0 83 84 2 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 2 0 0 0 0 87 88 1 0 0 0 0 88 89 2 0 0 0 0 89 90 1 0 0 0 0 59 91 1 0 0 0 0 91 92 1 0 0 0 0 43 93 1 6 0 0 0 93 94 2 0 0 0 0 93 95 1 0 0 0 0 34 30 1 0 0 0 0 43 35 1 0 0 0 0 57 48 1 0 0 0 0 90 86 1 0 0 0 0 1 96 1 0 0 0 0 1 97 1 0 0 0 0 1 98 1 0 0 0 0 3 99 1 6 0 0 0 4100 1 0 0 0 0 4101 1 0 0 0 0 5102 1 1 0 0 0 6103 1 0 0 0 0 6104 1 0 0 0 0 6105 1 0 0 0 0 7106 1 6 0 0 0 8107 1 0 0 0 0 9108 1 0 0 0 0 10109 1 0 0 0 0 11110 1 0 0 0 0 12111 1 0 0 0 0 13112 1 0 0 0 0 13113 1 0 0 0 0 14114 1 0 0 0 0 18115 1 0 0 0 0 18116 1 0 0 0 0 18117 1 0 0 0 0 19118 1 0 0 0 0 19119 1 0 0 0 0 19120 1 0 0 0 0 20121 1 1 0 0 0 21122 1 0 0 0 0 23123 1 0 0 0 0 23124 1 0 0 0 0 23125 1 0 0 0 0 24126 1 0 0 0 0 25127 1 0 0 0 0 26128 1 0 0 0 0 27129 1 0 0 0 0 28130 1 0 0 0 0 29131 1 0 0 0 0 29132 1 0 0 0 0 31133 1 0 0 0 0 33134 1 0 0 0 0 36135 1 0 0 0 0 37136 1 6 0 0 0 38137 1 0 0 0 0 38138 1 0 0 0 0 38139 1 0 0 0 0 42140 1 0 0 0 0 42141 1 0 0 0 0 42142 1 0 0 0 0 44143 1 0 0 0 0 44144 1 0 0 0 0 49145 1 0 0 0 0 49146 1 0 0 0 0 50147 1 0 0 0 0 52148 1 0 0 0 0 52149 1 0 0 0 0 52150 1 0 0 0 0 55151 1 1 0 0 0 56152 1 0 0 0 0 56153 1 0 0 0 0 56154 1 0 0 0 0 58155 1 0 0 0 0 59156 1 1 0 0 0 60157 1 0 0 0 0 60158 1 0 0 0 0 61159 1 6 0 0 0 62160 1 0 0 0 0 62161 1 0 0 0 0 62162 1 0 0 0 0 63163 1 1 0 0 0 64164 1 0 0 0 0 65165 1 0 0 0 0 66166 1 0 0 0 0 67167 1 0 0 0 0 68168 1 0 0 0 0 69169 1 0 0 0 0 69170 1 0 0 0 0 70171 1 0 0 0 0 74172 1 0 0 0 0 74173 1 0 0 0 0 74174 1 0 0 0 0 75175 1 0 0 0 0 75176 1 0 0 0 0 75177 1 0 0 0 0 76178 1 6 0 0 0 77179 1 0 0 0 0 79180 1 0 0 0 0 79181 1 0 0 0 0 79182 1 0 0 0 0 80183 1 0 0 0 0 81184 1 0 0 0 0 82185 1 0 0 0 0 83186 1 0 0 0 0 84187 1 0 0 0 0 85188 1 0 0 0 0 85189 1 0 0 0 0 87190 1 0 0 0 0 89191 1 0 0 0 0 92192 1 0 0 0 0 92193 1 0 0 0 0 92194 1 0 0 0 0 95195 1 0 0 0 0 M END > <DATABASE_ID> NP0017018 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@]1(N(C(=O)[C@]([H])(C([H])([H])[H])[C@@]1(O[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C(\[H])=C(/[H])\C(\[H])=C(\[H])C([H])([H])N([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C(=C(/[H])\C(\[H])=C(/[H])C([H])=C([H])C([H])([H])C1=C([H])N=C([H])O1)\C([H])([H])[H])C([H])([H])[H])C([H])([H])OC(=O)[C@]1(N(C(=O)[C@]([H])(C([H])([H])[H])[C@@]1(O[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])N([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C(=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])C([H])([H])C1=C([H])N=C([H])O1)\C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C70H100N6O19/c1-45(29-21-15-17-23-31-51-39-71-43-94-51)57(80)65(7,8)61(84)73-35-27-19-25-33-53(78)47(3)37-55(91-13)69(89)49(5)59(82)75(11)67(69,41-77)64(88)93-42-68(63(86)87)70(90,50(6)60(83)76(68)12)56(92-14)38-48(4)54(79)34-26-20-28-36-74-62(85)66(9,10)58(81)46(2)30-22-16-18-24-32-52-40-72-44-95-52/h15-30,33-34,39-40,43-44,47-50,53-58,77-81,89-90H,31-32,35-38,41-42H2,1-14H3,(H,73,84)(H,74,85)(H,86,87)/b21-15+,22-16+,23-17+,24-18+,27-19+,28-20-,33-25+,34-26+,45-29-,46-30+/t47-,48-,49+,50+,53+,54+,55+,56+,57-,58-,67-,68-,69-,70-/m1/s1 > <INCHI_KEY> OMGKRUDZMBHLGW-LTXZWORJSA-N > <FORMULA> C70H100N6O19 > <MOLECULAR_WEIGHT> 1329.593 > <EXACT_MASS> 1328.704325024 > <JCHEM_ACCEPTOR_COUNT> 18 > <JCHEM_ATOM_COUNT> 195 > <JCHEM_AVERAGE_POLARIZABILITY> 143.1912010565668 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 10 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3S,4R)-3-hydroxy-2-{[(2S,3S,4R)-3-hydroxy-3-[(1S,3R,4R,5E,7E)-4-hydroxy-9-[(3R,4Z,6E,8E)-3-hydroxy-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienamido]-1-methoxy-3-methylnona-5,7-dien-1-yl]-2-(hydroxymethyl)-1,4-dimethyl-5-oxopyrrolidine-2-carbonyloxy]methyl}-3-[(1S,3R,4R,5E,7Z)-4-hydroxy-9-[(3R,4E,6Z)-3-hydroxy-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienamido]-1-methoxy-3-methylnona-5,7-dien-1-yl]-1,4-dimethyl-5-oxopyrrolidine-2-carboxylic acid > <ALOGPS_LOGP> 4.26 > <JCHEM_LOGP> 2.558940299999995 > <ALOGPS_LOGS> -5.01 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 12.198768285075358 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.5162420928337133 > <JCHEM_PKA_STRONGEST_BASIC> 0.6686087939388028 > <JCHEM_POLAR_SURFACE_AREA> 374.54999999999995 > <JCHEM_REFRACTIVITY> 364.39039999999994 > <JCHEM_ROTATABLE_BOND_COUNT> 38 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.30e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3S,4R)-3-hydroxy-2-{[(2S,3S,4R)-3-hydroxy-3-[(1S,3R,4R,5E,7E)-4-hydroxy-9-[(3R,4Z,6E,8E)-3-hydroxy-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienamido]-1-methoxy-3-methylnona-5,7-dien-1-yl]-2-(hydroxymethyl)-1,4-dimethyl-5-oxopyrrolidine-2-carbonyloxy]methyl}-3-[(1S,3R,4R,5E,7Z)-4-hydroxy-9-[(3R,4E,6Z)-3-hydroxy-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienamido]-1-methoxy-3-methylnona-5,7-dien-1-yl]-1,4-dimethyl-5-oxopyrrolidine-2-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0017018 (Bisoxazolomycin)RDKit 3D 195198 0 0 0 0 0 0 0 0999 V2000 4.3623 -0.9175 -5.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2999 -1.0402 -4.8976 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1795 -0.1044 -5.3786 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1749 -1.0783 -5.7761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1347 -0.8471 -6.4339 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0085 -0.2641 -7.8244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8694 -2.1474 -6.4646 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9524 -2.5365 -5.0575 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2864 -2.1307 -6.9115 C 0 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0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 17 15 1 6 17 18 1 0 17 19 1 0 17 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 3 35 1 0 35 36 1 1 35 37 1 0 37 38 1 0 37 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 2 0 48 46 1 6 48 49 1 0 49 50 1 0 48 51 1 0 51 52 1 0 51 53 1 0 53 54 2 0 53 55 1 0 55 56 1 0 55 57 1 0 57 58 1 1 57 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 61 63 1 0 63 64 1 0 63 65 1 0 65 66 2 0 66 67 1 0 67 68 2 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 2 0 73 71 1 1 73 74 1 0 73 75 1 0 73 76 1 0 76 77 1 0 76 78 1 0 78 79 1 0 78 80 2 0 80 81 1 0 81 82 2 0 82 83 1 0 83 84 2 0 84 85 1 0 85 86 1 0 86 87 2 0 87 88 1 0 88 89 2 0 89 90 1 0 59 91 1 0 91 92 1 0 43 93 1 6 93 94 2 0 93 95 1 0 34 30 1 0 43 35 1 0 57 48 1 0 90 86 1 0 1 96 1 0 1 97 1 0 1 98 1 0 3 99 1 6 4100 1 0 4101 1 0 5102 1 1 6103 1 0 6104 1 0 6105 1 0 7106 1 6 8107 1 0 9108 1 0 10109 1 0 11110 1 0 12111 1 0 13112 1 0 13113 1 0 14114 1 0 18115 1 0 18116 1 0 18117 1 0 19118 1 0 19119 1 0 19120 1 0 20121 1 1 21122 1 0 23123 1 0 23124 1 0 23125 1 0 24126 1 0 25127 1 0 26128 1 0 27129 1 0 28130 1 0 29131 1 0 29132 1 0 31133 1 0 33134 1 0 36135 1 0 37136 1 6 38137 1 0 38138 1 0 38139 1 0 42140 1 0 42141 1 0 42142 1 0 44143 1 0 44144 1 0 49145 1 0 49146 1 0 50147 1 0 52148 1 0 52149 1 0 52150 1 0 55151 1 1 56152 1 0 56153 1 0 56154 1 0 58155 1 0 59156 1 1 60157 1 0 60158 1 0 61159 1 6 62160 1 0 62161 1 0 62162 1 0 63163 1 1 64164 1 0 65165 1 0 66166 1 0 67167 1 0 68168 1 0 69169 1 0 69170 1 0 70171 1 0 74172 1 0 74173 1 0 74174 1 0 75175 1 0 75176 1 0 75177 1 0 76178 1 6 77179 1 0 79180 1 0 79181 1 0 79182 1 0 80183 1 0 81184 1 0 82185 1 0 83186 1 0 84187 1 0 85188 1 0 85189 1 0 87190 1 0 89191 1 0 92192 1 0 92193 1 0 92194 1 0 95195 1 0 M END PDB for NP0017018 (Bisoxazolomycin)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 4.362 -0.918 -5.716 0.00 0.00 C+0 HETATM 2 O UNK 0 3.300 -1.040 -4.898 0.00 0.00 O+0 HETATM 3 C UNK 0 2.180 -0.104 -5.379 0.00 0.00 C+0 HETATM 4 C UNK 0 1.175 -1.078 -5.776 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.135 -0.847 -6.434 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.009 -0.264 -7.824 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.869 -2.147 -6.465 0.00 0.00 C+0 HETATM 8 O UNK 0 -0.952 -2.537 -5.058 0.00 0.00 O+0 HETATM 9 C UNK 0 -2.286 -2.131 -6.912 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.117 -2.718 -6.133 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.550 -3.039 -5.976 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.710 -3.761 -4.796 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.678 -4.417 -3.685 0.00 0.00 C+0 HETATM 14 N UNK 0 -5.258 -4.156 -2.393 0.00 0.00 N+0 HETATM 15 C UNK 0 -4.883 -5.092 -1.391 0.00 0.00 C+0 HETATM 16 O UNK 0 -4.109 -6.089 -1.759 0.00 0.00 O+0 HETATM 17 C UNK 0 -5.221 -5.109 0.020 0.00 0.00 C+0 HETATM 18 C UNK 0 -6.478 -4.395 0.376 0.00 0.00 C+0 HETATM 19 C UNK 0 -5.359 -6.547 0.550 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.085 -4.510 0.872 0.00 0.00 C+0 HETATM 21 O UNK 0 -4.510 -4.646 2.213 0.00 0.00 O+0 HETATM 22 C UNK 0 -3.981 -3.058 0.569 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.554 -2.587 -0.769 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.134 -2.203 1.528 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.073 -0.722 1.385 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.109 0.050 2.257 0.00 0.00 C+0 HETATM 27 C UNK 0 -4.160 0.910 3.361 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.197 1.755 4.337 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.250 2.548 5.395 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.218 1.818 6.706 0.00 0.00 C+0 HETATM 31 C UNK 0 -5.170 0.904 7.147 0.00 0.00 C+0 HETATM 32 N UNK 0 -4.724 0.501 8.382 0.00 0.00 N+0 HETATM 33 C UNK 0 -3.553 1.171 8.631 0.00 0.00 C+0 HETATM 34 O UNK 0 -3.301 1.934 7.614 0.00 0.00 O+0 HETATM 35 C UNK 0 2.076 0.665 -4.128 0.00 0.00 C+0 HETATM 36 O UNK 0 3.346 1.249 -3.860 0.00 0.00 O+0 HETATM 37 C UNK 0 1.884 -0.315 -2.956 0.00 0.00 C+0 HETATM 38 C UNK 0 2.825 -0.119 -1.831 0.00 0.00 C+0 HETATM 39 C UNK 0 0.475 -0.147 -2.655 0.00 0.00 C+0 HETATM 40 O UNK 0 -0.231 -0.876 -1.866 0.00 0.00 O+0 HETATM 41 N UNK 0 -0.041 0.976 -3.379 0.00 0.00 N+0 HETATM 42 C UNK 0 -1.413 1.323 -3.566 0.00 0.00 C+0 HETATM 43 C UNK 0 1.082 1.738 -3.907 0.00 0.00 C+0 HETATM 44 C UNK 0 1.593 2.672 -2.789 0.00 0.00 C+0 HETATM 45 O UNK 0 0.546 3.518 -2.282 0.00 0.00 O+0 HETATM 46 C UNK 0 0.820 4.319 -1.184 0.00 0.00 C+0 HETATM 47 O UNK 0 2.042 4.143 -0.751 0.00 0.00 O+0 HETATM 48 C UNK 0 0.070 5.282 -0.439 0.00 0.00 C+0 HETATM 49 C UNK 0 0.989 6.550 -0.402 0.00 0.00 C+0 HETATM 50 O UNK 0 0.529 7.521 0.425 0.00 0.00 O+0 HETATM 51 N UNK 0 -1.171 5.754 -0.822 0.00 0.00 N+0 HETATM 52 C UNK 0 -1.950 5.627 -2.041 0.00 0.00 C+0 HETATM 53 C UNK 0 -1.637 6.549 0.298 0.00 0.00 C+0 HETATM 54 O UNK 0 -2.324 7.582 0.296 0.00 0.00 O+0 HETATM 55 C UNK 0 -1.123 5.876 1.517 0.00 0.00 C+0 HETATM 56 C UNK 0 -0.795 6.769 2.654 0.00 0.00 C+0 HETATM 57 C UNK 0 -0.114 4.910 1.076 0.00 0.00 C+0 HETATM 58 O UNK 0 1.191 5.096 1.528 0.00 0.00 O+0 HETATM 59 C UNK 0 -0.605 3.523 1.147 0.00 0.00 C+0 HETATM 60 C UNK 0 -0.336 2.969 2.618 0.00 0.00 C+0 HETATM 61 C UNK 0 -0.532 1.538 2.557 0.00 0.00 C+0 HETATM 62 C UNK 0 0.529 0.906 1.585 0.00 0.00 C+0 HETATM 63 C UNK 0 -0.354 0.700 3.824 0.00 0.00 C+0 HETATM 64 O UNK 0 -1.126 0.836 4.848 0.00 0.00 O+0 HETATM 65 C UNK 0 -0.130 -0.689 3.275 0.00 0.00 C+0 HETATM 66 C UNK 0 0.771 -1.535 3.652 0.00 0.00 C+0 HETATM 67 C UNK 0 0.808 -2.813 2.923 0.00 0.00 C+0 HETATM 68 C UNK 0 1.692 -3.709 3.192 0.00 0.00 C+0 HETATM 69 C UNK 0 1.732 -5.021 2.398 0.00 0.00 C+0 HETATM 70 N UNK 0 2.978 -4.691 1.558 0.00 0.00 N+0 HETATM 71 C UNK 0 4.159 -4.452 2.255 0.00 0.00 C+0 HETATM 72 O UNK 0 4.202 -4.630 3.514 0.00 0.00 O+0 HETATM 73 C UNK 0 5.417 -3.957 1.651 0.00 0.00 C+0 HETATM 74 C UNK 0 5.755 -4.938 0.486 0.00 0.00 C+0 HETATM 75 C UNK 0 5.318 -2.612 1.040 0.00 0.00 C+0 HETATM 76 C UNK 0 6.568 -4.050 2.646 0.00 0.00 C+0 HETATM 77 O UNK 0 6.773 -5.491 2.738 0.00 0.00 O+0 HETATM 78 C UNK 0 6.174 -3.675 4.025 0.00 0.00 C+0 HETATM 79 C UNK 0 6.489 -4.823 5.036 0.00 0.00 C+0 HETATM 80 C UNK 0 5.672 -2.646 4.595 0.00 0.00 C+0 HETATM 81 C UNK 0 5.233 -1.341 4.247 0.00 0.00 C+0 HETATM 82 C UNK 0 4.758 -0.555 5.237 0.00 0.00 C+0 HETATM 83 C UNK 0 4.285 0.793 5.026 0.00 0.00 C+0 HETATM 84 C UNK 0 3.815 1.540 6.008 0.00 0.00 C+0 HETATM 85 C UNK 0 3.334 2.905 5.836 0.00 0.00 C+0 HETATM 86 C UNK 0 1.960 3.148 6.301 0.00 0.00 C+0 HETATM 87 C UNK 0 1.641 3.356 7.669 0.00 0.00 C+0 HETATM 88 N UNK 0 0.326 3.551 7.716 0.00 0.00 N+0 HETATM 89 C UNK 0 -0.184 3.478 6.481 0.00 0.00 C+0 HETATM 90 O UNK 0 0.828 3.240 5.684 0.00 0.00 O+0 HETATM 91 O UNK 0 -0.322 2.559 0.276 0.00 0.00 O+0 HETATM 92 C UNK 0 -1.582 2.165 -0.324 0.00 0.00 C+0 HETATM 93 C UNK 0 0.790 2.624 -5.029 0.00 0.00 C+0 HETATM 94 O UNK 0 -0.359 2.849 -5.407 0.00 0.00 O+0 HETATM 95 O UNK 0 1.842 3.218 -5.679 0.00 0.00 O+0 HETATM 96 H UNK 0 4.191 -1.177 -6.790 0.00 0.00 H+0 HETATM 97 H UNK 0 5.239 -1.535 -5.423 0.00 0.00 H+0 HETATM 98 H UNK 0 4.708 0.147 -5.714 0.00 0.00 H+0 HETATM 99 H UNK 0 2.658 0.375 -6.183 0.00 0.00 H+0 HETATM 100 H UNK 0 0.919 -1.823 -4.936 0.00 0.00 H+0 HETATM 101 H UNK 0 1.711 -1.813 -6.499 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.716 -0.069 -5.872 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.056 -0.267 -8.259 0.00 0.00 H+0 HETATM 104 H UNK 0 0.547 -0.984 -8.470 0.00 0.00 H+0 HETATM 105 H UNK 0 0.353 0.753 -7.884 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.326 -2.961 -6.906 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.247 -1.760 -4.548 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.619 -1.676 -7.823 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.583 -3.142 -5.170 0.00 0.00 H+0 HETATM 110 H UNK 0 -5.294 -2.797 -6.610 0.00 0.00 H+0 HETATM 111 H UNK 0 -6.063 -3.788 -4.994 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.543 -4.765 -3.402 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.031 -5.556 -3.847 0.00 0.00 H+0 HETATM 114 H UNK 0 -5.882 -3.401 -2.206 0.00 0.00 H+0 HETATM 115 H UNK 0 -6.547 -3.440 -0.216 0.00 0.00 H+0 HETATM 116 H UNK 0 -7.378 -5.041 0.219 0.00 0.00 H+0 HETATM 117 H UNK 0 -6.466 -4.165 1.470 0.00 0.00 H+0 HETATM 118 H UNK 0 -5.639 -6.466 1.616 0.00 0.00 H+0 HETATM 119 H UNK 0 -6.173 -7.098 0.055 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.390 -7.107 0.528 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.144 -5.061 0.789 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.670 -4.509 2.793 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.648 -1.868 -0.534 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.280 -1.936 -1.226 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.045 -3.362 -1.346 0.00 0.00 H+0 HETATM 126 H UNK 0 -4.313 -2.560 2.547 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.989 -0.455 0.272 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.242 -1.016 3.209 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.008 2.035 2.521 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.520 0.583 5.098 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.412 3.341 5.443 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.233 3.192 5.501 0.00 0.00 H+0 HETATM 133 H UNK 0 -6.059 0.545 6.657 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.993 1.033 9.556 0.00 0.00 H+0 HETATM 135 H UNK 0 3.502 1.888 -4.616 0.00 0.00 H+0 HETATM 136 H UNK 0 2.123 -1.361 -3.338 0.00 0.00 H+0 HETATM 137 H UNK 0 3.743 0.451 -2.104 0.00 0.00 H+0 HETATM 138 H UNK 0 3.299 -1.133 -1.518 0.00 0.00 H+0 HETATM 139 H UNK 0 2.349 0.190 -0.905 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.525 2.370 -3.183 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.088 0.610 -2.994 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.824 1.338 -4.561 0.00 0.00 H+0 HETATM 143 H UNK 0 2.287 3.446 -3.281 0.00 0.00 H+0 HETATM 144 H UNK 0 2.205 2.219 -2.037 0.00 0.00 H+0 HETATM 145 H UNK 0 2.037 6.242 -0.188 0.00 0.00 H+0 HETATM 146 H UNK 0 1.001 6.905 -1.446 0.00 0.00 H+0 HETATM 147 H UNK 0 0.747 8.396 0.029 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.320 5.220 -2.879 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.276 6.650 -2.408 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.895 5.059 -1.939 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.072 5.288 1.868 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.369 6.448 3.576 0.00 0.00 H+0 HETATM 153 H UNK 0 -1.185 7.810 2.482 0.00 0.00 H+0 HETATM 154 H UNK 0 0.268 6.764 2.991 0.00 0.00 H+0 HETATM 155 H UNK 0 1.734 4.297 1.573 0.00 0.00 H+0 HETATM 156 H UNK 0 -1.767 3.586 1.200 0.00 0.00 H+0 HETATM 157 H UNK 0 0.681 3.240 2.911 0.00 0.00 H+0 HETATM 158 H UNK 0 -1.054 3.427 3.312 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.535 1.196 2.197 0.00 0.00 H+0 HETATM 160 H UNK 0 0.009 0.220 0.961 0.00 0.00 H+0 HETATM 161 H UNK 0 1.245 0.263 2.215 0.00 0.00 H+0 HETATM 162 H UNK 0 1.206 1.649 1.185 0.00 0.00 H+0 HETATM 163 H UNK 0 0.742 0.934 4.203 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.762 0.535 5.689 0.00 0.00 H+0 HETATM 165 H UNK 0 -0.833 -0.980 2.463 0.00 0.00 H+0 HETATM 166 H UNK 0 1.444 -1.337 4.460 0.00 0.00 H+0 HETATM 167 H UNK 0 0.074 -2.998 2.139 0.00 0.00 H+0 HETATM 168 H UNK 0 2.398 -3.568 3.980 0.00 0.00 H+0 HETATM 169 H UNK 0 0.935 -5.100 1.693 0.00 0.00 H+0 HETATM 170 H UNK 0 1.925 -5.878 2.983 0.00 0.00 H+0 HETATM 171 H UNK 0 2.843 -4.671 0.543 0.00 0.00 H+0 HETATM 172 H UNK 0 5.344 -5.929 0.697 0.00 0.00 H+0 HETATM 173 H UNK 0 6.865 -4.945 0.394 0.00 0.00 H+0 HETATM 174 H UNK 0 5.368 -4.493 -0.437 0.00 0.00 H+0 HETATM 175 H UNK 0 6.123 -1.968 1.433 0.00 0.00 H+0 HETATM 176 H UNK 0 5.389 -2.646 -0.088 0.00 0.00 H+0 HETATM 177 H UNK 0 4.374 -2.097 1.272 0.00 0.00 H+0 HETATM 178 H UNK 0 7.483 -3.603 2.361 0.00 0.00 H+0 HETATM 179 H UNK 0 7.640 -5.680 2.292 0.00 0.00 H+0 HETATM 180 H UNK 0 6.535 -5.785 4.529 0.00 0.00 H+0 HETATM 181 H UNK 0 7.426 -4.556 5.558 0.00 0.00 H+0 HETATM 182 H UNK 0 5.688 -4.859 5.793 0.00 0.00 H+0 HETATM 183 H UNK 0 5.521 -2.841 5.741 0.00 0.00 H+0 HETATM 184 H UNK 0 5.235 -0.920 3.288 0.00 0.00 H+0 HETATM 185 H UNK 0 4.725 -0.920 6.274 0.00 0.00 H+0 HETATM 186 H UNK 0 4.308 1.209 4.022 0.00 0.00 H+0 HETATM 187 H UNK 0 3.783 1.085 7.023 0.00 0.00 H+0 HETATM 188 H UNK 0 3.987 3.654 6.315 0.00 0.00 H+0 HETATM 189 H UNK 0 3.323 3.176 4.738 0.00 0.00 H+0 HETATM 190 H UNK 0 2.292 3.355 8.507 0.00 0.00 H+0 HETATM 191 H UNK 0 -1.222 3.581 6.142 0.00 0.00 H+0 HETATM 192 H UNK 0 -2.351 1.958 0.431 0.00 0.00 H+0 HETATM 193 H UNK 0 -1.341 1.209 -0.862 0.00 0.00 H+0 HETATM 194 H UNK 0 -1.882 2.996 -0.945 0.00 0.00 H+0 HETATM 195 H UNK 0 2.179 4.144 -5.627 0.00 0.00 H+0 CONECT 1 2 96 97 98 CONECT 2 1 3 CONECT 3 2 4 35 99 CONECT 4 3 5 100 101 CONECT 5 4 6 7 102 CONECT 6 5 103 104 105 CONECT 7 5 8 9 106 CONECT 8 7 107 CONECT 9 7 10 108 CONECT 10 9 11 109 CONECT 11 10 12 110 CONECT 12 11 13 111 CONECT 13 12 14 112 113 CONECT 14 13 15 114 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 19 20 CONECT 18 17 115 116 117 CONECT 19 17 118 119 120 CONECT 20 17 21 22 121 CONECT 21 20 122 CONECT 22 20 23 24 CONECT 23 22 123 124 125 CONECT 24 22 25 126 CONECT 25 24 26 127 CONECT 26 25 27 128 CONECT 27 26 28 129 CONECT 28 27 29 130 CONECT 29 28 30 131 132 CONECT 30 29 31 34 CONECT 31 30 32 133 CONECT 32 31 33 CONECT 33 32 34 134 CONECT 34 33 30 CONECT 35 3 36 37 43 CONECT 36 35 135 CONECT 37 35 38 39 136 CONECT 38 37 137 138 139 CONECT 39 37 40 41 CONECT 40 39 CONECT 41 39 42 43 CONECT 42 41 140 141 142 CONECT 43 41 44 93 35 CONECT 44 43 45 143 144 CONECT 45 44 46 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 51 57 CONECT 49 48 50 145 146 CONECT 50 49 147 CONECT 51 48 52 53 CONECT 52 51 148 149 150 CONECT 53 51 54 55 CONECT 54 53 CONECT 55 53 56 57 151 CONECT 56 55 152 153 154 CONECT 57 55 58 59 48 CONECT 58 57 155 CONECT 59 57 60 91 156 CONECT 60 59 61 157 158 CONECT 61 60 62 63 159 CONECT 62 61 160 161 162 CONECT 63 61 64 65 163 CONECT 64 63 164 CONECT 65 63 66 165 CONECT 66 65 67 166 CONECT 67 66 68 167 CONECT 68 67 69 168 CONECT 69 68 70 169 170 CONECT 70 69 71 171 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 75 76 CONECT 74 73 172 173 174 CONECT 75 73 175 176 177 CONECT 76 73 77 78 178 CONECT 77 76 179 CONECT 78 76 79 80 CONECT 79 78 180 181 182 CONECT 80 78 81 183 CONECT 81 80 82 184 CONECT 82 81 83 185 CONECT 83 82 84 186 CONECT 84 83 85 187 CONECT 85 84 86 188 189 CONECT 86 85 87 90 CONECT 87 86 88 190 CONECT 88 87 89 CONECT 89 88 90 191 CONECT 90 89 86 CONECT 91 59 92 CONECT 92 91 192 193 194 CONECT 93 43 94 95 CONECT 94 93 CONECT 95 93 195 CONECT 96 1 CONECT 97 1 CONECT 98 1 CONECT 99 3 CONECT 100 4 CONECT 101 4 CONECT 102 5 CONECT 103 6 CONECT 104 6 CONECT 105 6 CONECT 106 7 CONECT 107 8 CONECT 108 9 CONECT 109 10 CONECT 110 11 CONECT 111 12 CONECT 112 13 CONECT 113 13 CONECT 114 14 CONECT 115 18 CONECT 116 18 CONECT 117 18 CONECT 118 19 CONECT 119 19 CONECT 120 19 CONECT 121 20 CONECT 122 21 CONECT 123 23 CONECT 124 23 CONECT 125 23 CONECT 126 24 CONECT 127 25 CONECT 128 26 CONECT 129 27 CONECT 130 28 CONECT 131 29 CONECT 132 29 CONECT 133 31 CONECT 134 33 CONECT 135 36 CONECT 136 37 CONECT 137 38 CONECT 138 38 CONECT 139 38 CONECT 140 42 CONECT 141 42 CONECT 142 42 CONECT 143 44 CONECT 144 44 CONECT 145 49 CONECT 146 49 CONECT 147 50 CONECT 148 52 CONECT 149 52 CONECT 150 52 CONECT 151 55 CONECT 152 56 CONECT 153 56 CONECT 154 56 CONECT 155 58 CONECT 156 59 CONECT 157 60 CONECT 158 60 CONECT 159 61 CONECT 160 62 CONECT 161 62 CONECT 162 62 CONECT 163 63 CONECT 164 64 CONECT 165 65 CONECT 166 66 CONECT 167 67 CONECT 168 68 CONECT 169 69 CONECT 170 69 CONECT 171 70 CONECT 172 74 CONECT 173 74 CONECT 174 74 CONECT 175 75 CONECT 176 75 CONECT 177 75 CONECT 178 76 CONECT 179 77 CONECT 180 79 CONECT 181 79 CONECT 182 79 CONECT 183 80 CONECT 184 81 CONECT 185 82 CONECT 186 83 CONECT 187 84 CONECT 188 85 CONECT 189 85 CONECT 190 87 CONECT 191 89 CONECT 192 92 CONECT 193 92 CONECT 194 92 CONECT 195 95 MASTER 0 0 0 0 0 0 0 0 195 0 396 0 END SMILES for NP0017018 (Bisoxazolomycin)[H]OC(=O)[C@]1(N(C(=O)[C@]([H])(C([H])([H])[H])[C@@]1(O[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C(\[H])=C(/[H])\C(\[H])=C(\[H])C([H])([H])N([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C(=C(/[H])\C(\[H])=C(/[H])C([H])=C([H])C([H])([H])C1=C([H])N=C([H])O1)\C([H])([H])[H])C([H])([H])[H])C([H])([H])OC(=O)[C@]1(N(C(=O)[C@]([H])(C([H])([H])[H])[C@@]1(O[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])N([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C(=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])C([H])([H])C1=C([H])N=C([H])O1)\C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H] INCHI for NP0017018 (Bisoxazolomycin)InChI=1S/C70H100N6O19/c1-45(29-21-15-17-23-31-51-39-71-43-94-51)57(80)65(7,8)61(84)73-35-27-19-25-33-53(78)47(3)37-55(91-13)69(89)49(5)59(82)75(11)67(69,41-77)64(88)93-42-68(63(86)87)70(90,50(6)60(83)76(68)12)56(92-14)38-48(4)54(79)34-26-20-28-36-74-62(85)66(9,10)58(81)46(2)30-22-16-18-24-32-52-40-72-44-95-52/h15-30,33-34,39-40,43-44,47-50,53-58,77-81,89-90H,31-32,35-38,41-42H2,1-14H3,(H,73,84)(H,74,85)(H,86,87)/b21-15+,22-16+,23-17+,24-18+,27-19+,28-20-,33-25+,34-26+,45-29-,46-30+/t47-,48-,49+,50+,53+,54+,55+,56+,57-,58-,67-,68-,69-,70-/m1/s1 3D Structure for NP0017018 (Bisoxazolomycin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C70H100N6O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1329.5930 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1328.70433 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3S,4R)-3-hydroxy-2-{[(2S,3S,4R)-3-hydroxy-3-[(1S,3R,4R,5E,7E)-4-hydroxy-9-[(3R,4Z,6E,8E)-3-hydroxy-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienamido]-1-methoxy-3-methylnona-5,7-dien-1-yl]-2-(hydroxymethyl)-1,4-dimethyl-5-oxopyrrolidine-2-carbonyloxy]methyl}-3-[(1S,3R,4R,5E,7Z)-4-hydroxy-9-[(3R,4E,6Z)-3-hydroxy-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienamido]-1-methoxy-3-methylnona-5,7-dien-1-yl]-1,4-dimethyl-5-oxopyrrolidine-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,3S,4R)-3-hydroxy-2-{[(2S,3S,4R)-3-hydroxy-3-[(1S,3R,4R,5E,7E)-4-hydroxy-9-[(3R,4Z,6E,8E)-3-hydroxy-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienamido]-1-methoxy-3-methylnona-5,7-dien-1-yl]-2-(hydroxymethyl)-1,4-dimethyl-5-oxopyrrolidine-2-carbonyloxy]methyl}-3-[(1S,3R,4R,5E,7Z)-4-hydroxy-9-[(3R,4E,6Z)-3-hydroxy-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienamido]-1-methoxy-3-methylnona-5,7-dien-1-yl]-1,4-dimethyl-5-oxopyrrolidine-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CO[C@@H](C[C@@H](C)[C@@H](O)C=CC=CCNC(=O)C(C)(C)[C@H](O)C(C)=CC=CC=CCC1=CN=CO1)[C@]1(O)[C@@H](C)C(=O)N(C)[C@]1(CO)C(=O)OC[C@@]1(N(C)C(=O)[C@H](C)[C@@]1(O)[C@H](C[C@@H](C)[C@@H](O)C=CC=CCNC(=O)C(C)(C)[C@H](O)C(C)=CC=CC=CCC1=CN=CO1)OC)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C70H100N6O19/c1-45(29-21-15-17-23-31-51-39-71-43-94-51)57(80)65(7,8)61(84)73-35-27-19-25-33-53(78)47(3)37-55(91-13)69(89)49(5)59(82)75(11)67(69,41-77)64(88)93-42-68(63(86)87)70(90,50(6)60(83)76(68)12)56(92-14)38-48(4)54(79)34-26-20-28-36-74-62(85)66(9,10)58(81)46(2)30-22-16-18-24-32-52-40-72-44-95-52/h15-30,33-34,39-40,43-44,47-50,53-58,77-81,89-90H,31-32,35-38,41-42H2,1-14H3,(H,73,84)(H,74,85)(H,86,87)/t47-,48-,49+,50+,53+,54+,55+,56+,57-,58-,67-,68-,69-,70-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | OMGKRUDZMBHLGW-LTXZWORJSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | NPA021690 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139589472 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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