Showing NP-Card for Crocadepsin B (NP0017342)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 02:04:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:25:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0017342 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Crocadepsin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Crocadepsin B is found in Chondromyces and Chondromyces crocatus. It was first documented in 2018 (PMID: 29220569). Based on a literature review very few articles have been published on Crocadepsin B. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0017342 (Crocadepsin B)Mrv1652307042107253D 108110 0 0 0 0 999 V2000 2.3684 0.4346 -3.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0670 1.3828 -3.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0826 1.1695 -1.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8377 2.1976 -1.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8182 1.7364 -0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0249 0.3852 -0.1870 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7370 2.3267 0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7389 3.6246 0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5916 4.3687 1.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5363 3.6995 2.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3640 4.3780 3.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2527 5.7257 3.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3188 6.4055 2.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4735 5.7417 1.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3444 0.1867 -1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6597 0.2274 0.2706 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4061 -0.7069 -1.4264 N 0 0 1 0 0 0 0 0 0 0 0 0 0.4507 -1.6223 -1.8164 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7140 -1.0829 -2.5729 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7204 -2.0086 -2.7036 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1766 0.2427 -2.0007 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6184 0.3127 -1.9926 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2825 -0.7718 -1.8520 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4502 1.4830 -2.1265 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0853 2.7466 -1.5250 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2704 3.6820 -1.6254 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9985 4.8969 -0.9573 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4464 4.0642 -3.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3571 5.4287 -3.4393 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6808 3.2481 -3.9816 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5176 2.6743 -0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4227 3.3390 0.0133 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0047 1.9728 0.9230 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3511 1.5553 1.1843 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3852 0.5264 2.3308 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1670 -0.8401 1.7219 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4711 -1.2406 0.9906 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9158 -1.9147 2.7000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0800 -1.9435 3.6103 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.6964 -1.8907 3.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8748 -1.4744 4.7132 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3834 -2.2280 3.1814 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5360 -1.6792 2.1430 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0730 -0.3039 2.5864 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6788 -0.3648 3.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7257 -1.4373 4.5097 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3134 0.7472 4.4314 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6324 -2.4715 1.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3154 -2.9964 2.6355 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8786 -2.5686 0.3835 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0080 -2.6180 -0.6903 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0824 -4.0373 -1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2705 -4.6531 -1.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4703 -5.9348 -1.8384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2939 -6.6477 -2.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -7.9426 -2.7162 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6001 -8.5805 -2.8497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8832 -6.0125 -2.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3750 -6.8908 -2.5067 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0525 -4.7164 -1.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4140 0.7741 -4.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0555 0.3122 -4.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2627 -0.5942 -3.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5979 2.2344 -3.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4998 3.1465 -1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4578 1.7579 1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0144 4.2203 0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6596 2.5873 2.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0718 3.8221 4.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9140 6.2637 4.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2080 7.4616 2.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7421 6.2641 1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9220 -0.7797 -0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9813 -2.3707 -2.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3469 -0.8834 -3.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6127 -2.5402 -3.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8534 0.3065 -0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6556 1.0492 -2.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3302 1.4277 -2.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3335 3.1849 -2.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2191 3.2278 -1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0187 4.9503 -0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1220 5.8355 -3.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5066 5.9412 -3.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2874 1.7249 1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9892 2.3886 1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8764 1.0726 0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5595 0.7544 3.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3791 0.5842 2.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3998 -0.7290 0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3548 -1.1793 -0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3088 -0.5986 1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7767 -2.2768 1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9956 -2.9495 2.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7674 -1.7799 4.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8234 -1.3123 3.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9074 -2.9830 3.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1833 -1.4433 1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5666 0.2131 1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9700 0.3265 2.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1726 0.9090 5.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0219 -2.3757 -0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2054 -4.0947 -1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4034 -6.3839 -1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2463 -8.4181 -1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4200 -9.7078 -2.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0953 -8.3763 -3.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0194 -4.2949 -1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 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 2 0 0 0 0 3 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 25 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 43 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 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 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 55 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 2 0 0 0 0 14 9 1 0 0 0 0 51 18 1 0 0 0 0 60 52 1 0 0 0 0 1 61 1 0 0 0 0 1 62 1 0 0 0 0 1 63 1 0 0 0 0 2 64 1 0 0 0 0 4 65 1 0 0 0 0 7 66 1 0 0 0 0 8 67 1 0 0 0 0 10 68 1 0 0 0 0 11 69 1 0 0 0 0 12 70 1 0 0 0 0 13 71 1 0 0 0 0 14 72 1 0 0 0 0 17 73 1 0 0 0 0 18 74 1 6 0 0 0 19 75 1 6 0 0 0 20 76 1 0 0 0 0 21 77 1 0 0 0 0 21 78 1 0 0 0 0 24 79 1 0 0 0 0 25 80 1 6 0 0 0 26 81 1 1 0 0 0 27 82 1 0 0 0 0 29 83 1 0 0 0 0 29 84 1 0 0 0 0 33 85 1 0 0 0 0 34 86 1 0 0 0 0 34 87 1 0 0 0 0 35 88 1 0 0 0 0 35 89 1 0 0 0 0 36 90 1 6 0 0 0 37 91 1 0 0 0 0 37 92 1 0 0 0 0 37 93 1 0 0 0 0 38 94 1 6 0 0 0 39 95 1 0 0 0 0 39 96 1 0 0 0 0 42 97 1 0 0 0 0 43 98 1 6 0 0 0 44 99 1 0 0 0 0 44100 1 0 0 0 0 47101 1 0 0 0 0 51102 1 1 0 0 0 53103 1 0 0 0 0 54104 1 0 0 0 0 57105 1 0 0 0 0 57106 1 0 0 0 0 57107 1 0 0 0 0 60108 1 0 0 0 0 M END 3D MOL for NP0017342 (Crocadepsin B)RDKit 3D 108110 0 0 0 0 0 0 0 0999 V2000 2.3684 0.4346 -3.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0670 1.3828 -3.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0826 1.1695 -1.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8377 2.1976 -1.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8182 1.7364 -0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0249 0.3852 -0.1870 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7370 2.3267 0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7389 3.6246 0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5916 4.3687 1.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5363 3.6995 2.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3640 4.3780 3.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2527 5.7257 3.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3188 6.4055 2.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4735 5.7417 1.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3444 0.1867 -1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6597 0.2274 0.2706 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4061 -0.7069 -1.4264 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4507 -1.6223 -1.8164 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7140 -1.0829 -2.5729 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7204 -2.0086 -2.7036 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1766 0.2427 -2.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6184 0.3127 -1.9926 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2825 -0.7718 -1.8520 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4502 1.4830 -2.1265 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0853 2.7466 -1.5250 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2704 3.6820 -1.6254 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9985 4.8969 -0.9573 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4464 4.0642 -3.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3571 5.4287 -3.4393 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6808 3.2481 -3.9816 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5176 2.6743 -0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4227 3.3390 0.0133 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0047 1.9728 0.9230 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3511 1.5553 1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3852 0.5264 2.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1670 -0.8401 1.7219 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4711 -1.2406 0.9906 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9158 -1.9147 2.7000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0800 -1.9435 3.6103 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6964 -1.8907 3.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8748 -1.4744 4.7132 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3834 -2.2280 3.1814 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5360 -1.6792 2.1430 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0730 -0.3039 2.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6788 -0.3648 3.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7257 -1.4373 4.5097 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3134 0.7472 4.4314 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6324 -2.4715 1.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3154 -2.9964 2.6355 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8786 -2.5686 0.3835 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0080 -2.6180 -0.6903 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0824 -4.0373 -1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2705 -4.6531 -1.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4703 -5.9348 -1.8384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2939 -6.6477 -2.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -7.9426 -2.7162 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6001 -8.5805 -2.8497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8832 -6.0125 -2.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3750 -6.8908 -2.5067 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0525 -4.7164 -1.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4140 0.7741 -4.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0555 0.3122 -4.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2627 -0.5942 -3.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5979 2.2344 -3.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4998 3.1465 -1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4578 1.7579 1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0144 4.2203 0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6596 2.5873 2.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0718 3.8221 4.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9140 6.2637 4.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2080 7.4616 2.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7421 6.2641 1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9220 -0.7797 -0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9813 -2.3707 -2.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3469 -0.8834 -3.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6127 -2.5402 -3.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8534 0.3065 -0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6556 1.0492 -2.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3302 1.4277 -2.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3335 3.1849 -2.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2191 3.2278 -1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0187 4.9503 -0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1220 5.8355 -3.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5066 5.9412 -3.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2874 1.7249 1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9892 2.3886 1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8764 1.0726 0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5595 0.7544 3.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3791 0.5842 2.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3998 -0.7290 0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3548 -1.1793 -0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3088 -0.5986 1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7767 -2.2768 1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9956 -2.9495 2.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7674 -1.7799 4.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8234 -1.3123 3.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9074 -2.9830 3.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1833 -1.4433 1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5666 0.2131 1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9700 0.3265 2.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1726 0.9090 5.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0219 -2.3757 -0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2054 -4.0947 -1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4034 -6.3839 -1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2463 -8.4181 -1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4200 -9.7078 -2.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0953 -8.3763 -3.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0194 -4.2949 -1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 3 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 28 30 2 0 25 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 38 39 1 0 38 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 2 0 45 47 1 0 43 48 1 0 48 49 2 0 48 50 1 0 50 51 1 0 51 52 1 0 52 53 2 0 53 54 1 0 54 55 2 0 55 56 1 0 56 57 1 0 55 58 1 0 58 59 1 0 58 60 2 0 14 9 1 0 51 18 1 0 60 52 1 0 1 61 1 0 1 62 1 0 1 63 1 0 2 64 1 0 4 65 1 0 7 66 1 0 8 67 1 0 10 68 1 0 11 69 1 0 12 70 1 0 13 71 1 0 14 72 1 0 17 73 1 0 18 74 1 6 19 75 1 6 20 76 1 0 21 77 1 0 21 78 1 0 24 79 1 0 25 80 1 6 26 81 1 1 27 82 1 0 29 83 1 0 29 84 1 0 33 85 1 0 34 86 1 0 34 87 1 0 35 88 1 0 35 89 1 0 36 90 1 6 37 91 1 0 37 92 1 0 37 93 1 0 38 94 1 6 39 95 1 0 39 96 1 0 42 97 1 0 43 98 1 6 44 99 1 0 44100 1 0 47101 1 0 51102 1 1 53103 1 0 54104 1 0 57105 1 0 57106 1 0 57107 1 0 60108 1 0 M END 3D SDF for NP0017342 (Crocadepsin B)Mrv1652307042107253D 108110 0 0 0 0 999 V2000 2.3684 0.4346 -3.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0670 1.3828 -3.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0826 1.1695 -1.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8377 2.1976 -1.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8182 1.7364 -0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0249 0.3852 -0.1870 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7370 2.3267 0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7389 3.6246 0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5916 4.3687 1.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5363 3.6995 2.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3640 4.3780 3.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2527 5.7257 3.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3188 6.4055 2.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4735 5.7417 1.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3444 0.1867 -1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6597 0.2274 0.2706 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4061 -0.7069 -1.4264 N 0 0 1 0 0 0 0 0 0 0 0 0 0.4507 -1.6223 -1.8164 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7140 -1.0829 -2.5729 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7204 -2.0086 -2.7036 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1766 0.2427 -2.0007 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6184 0.3127 -1.9926 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2825 -0.7718 -1.8520 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4502 1.4830 -2.1265 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0853 2.7466 -1.5250 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2704 3.6820 -1.6254 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9985 4.8969 -0.9573 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4464 4.0642 -3.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3571 5.4287 -3.4393 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6808 3.2481 -3.9816 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5176 2.6743 -0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4227 3.3390 0.0133 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0047 1.9728 0.9230 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3511 1.5553 1.1843 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3852 0.5264 2.3308 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1670 -0.8401 1.7219 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4711 -1.2406 0.9906 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9158 -1.9147 2.7000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0800 -1.9435 3.6103 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.6964 -1.8907 3.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8748 -1.4744 4.7132 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3834 -2.2280 3.1814 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5360 -1.6792 2.1430 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0730 -0.3039 2.5864 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6788 -0.3648 3.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7257 -1.4373 4.5097 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3134 0.7472 4.4314 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6324 -2.4715 1.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3154 -2.9964 2.6355 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8786 -2.5686 0.3835 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0080 -2.6180 -0.6903 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0824 -4.0373 -1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2705 -4.6531 -1.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4703 -5.9348 -1.8384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2939 -6.6477 -2.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -7.9426 -2.7162 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6001 -8.5805 -2.8497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8832 -6.0125 -2.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3750 -6.8908 -2.5067 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0525 -4.7164 -1.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4140 0.7741 -4.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0555 0.3122 -4.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2627 -0.5942 -3.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5979 2.2344 -3.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4998 3.1465 -1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4578 1.7579 1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0144 4.2203 0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6596 2.5873 2.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0718 3.8221 4.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9140 6.2637 4.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2080 7.4616 2.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7421 6.2641 1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9220 -0.7797 -0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9813 -2.3707 -2.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3469 -0.8834 -3.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6127 -2.5402 -3.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8534 0.3065 -0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6556 1.0492 -2.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3302 1.4277 -2.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3335 3.1849 -2.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2191 3.2278 -1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0187 4.9503 -0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1220 5.8355 -3.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5066 5.9412 -3.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2874 1.7249 1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9892 2.3886 1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8764 1.0726 0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5595 0.7544 3.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3791 0.5842 2.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3998 -0.7290 0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3548 -1.1793 -0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3088 -0.5986 1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7767 -2.2768 1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9956 -2.9495 2.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7674 -1.7799 4.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8234 -1.3123 3.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9074 -2.9830 3.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1833 -1.4433 1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5666 0.2131 1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9700 0.3265 2.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1726 0.9090 5.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0219 -2.3757 -0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2054 -4.0947 -1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4034 -6.3839 -1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2463 -8.4181 -1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4200 -9.7078 -2.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0953 -8.3763 -3.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0194 -4.2949 -1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 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 2 0 0 0 0 3 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 25 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 43 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 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 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 55 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 2 0 0 0 0 14 9 1 0 0 0 0 51 18 1 0 0 0 0 60 52 1 0 0 0 0 1 61 1 0 0 0 0 1 62 1 0 0 0 0 1 63 1 0 0 0 0 2 64 1 0 0 0 0 4 65 1 0 0 0 0 7 66 1 0 0 0 0 8 67 1 0 0 0 0 10 68 1 0 0 0 0 11 69 1 0 0 0 0 12 70 1 0 0 0 0 13 71 1 0 0 0 0 14 72 1 0 0 0 0 17 73 1 0 0 0 0 18 74 1 6 0 0 0 19 75 1 6 0 0 0 20 76 1 0 0 0 0 21 77 1 0 0 0 0 21 78 1 0 0 0 0 24 79 1 0 0 0 0 25 80 1 6 0 0 0 26 81 1 1 0 0 0 27 82 1 0 0 0 0 29 83 1 0 0 0 0 29 84 1 0 0 0 0 33 85 1 0 0 0 0 34 86 1 0 0 0 0 34 87 1 0 0 0 0 35 88 1 0 0 0 0 35 89 1 0 0 0 0 36 90 1 6 0 0 0 37 91 1 0 0 0 0 37 92 1 0 0 0 0 37 93 1 0 0 0 0 38 94 1 6 0 0 0 39 95 1 0 0 0 0 39 96 1 0 0 0 0 42 97 1 0 0 0 0 43 98 1 6 0 0 0 44 99 1 0 0 0 0 44100 1 0 0 0 0 47101 1 0 0 0 0 51102 1 1 0 0 0 53103 1 0 0 0 0 54104 1 0 0 0 0 57105 1 0 0 0 0 57106 1 0 0 0 0 57107 1 0 0 0 0 60108 1 0 0 0 0 M END > <DATABASE_ID> NP0017342 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)C(\N([H])C(=O)C(\[H])=C(/[H])C2=C([H])C([H])=C([H])C([H])=C2[H])=C(\[H])C([H])([H])[H])[C@]([H])(OC1=O)C1=C([H])C([H])=C(OC([H])([H])[H])C(Cl)=C1[H])[C@@]([H])(O[H])C(=O)N([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C39H48ClN7O13/c1-4-23(44-27(49)13-10-20-8-6-5-7-9-20)36(55)47-31-25(48)18-28(50)46-32(33(53)35(42)54)38(57)43-15-14-19(2)30(41)37(56)45-24(17-29(51)52)39(58)60-34(31)21-11-12-26(59-3)22(40)16-21/h4-13,16,19,24-25,30-34,48,53H,14-15,17-18,41H2,1-3H3,(H2,42,54)(H,43,57)(H,44,49)(H,45,56)(H,46,50)(H,47,55)(H,51,52)/b13-10+,23-4+/t19-,24-,25-,30-,31+,32-,33+,34+/m0/s1 > <INCHI_KEY> ZAFQVYDSXSXWCJ-SWWGRJKYSA-N > <FORMULA> C39H48ClN7O13 > <MOLECULAR_WEIGHT> 858.3 > <EXACT_MASS> 857.2998623 > <JCHEM_ACCEPTOR_COUNT> 13 > <JCHEM_ATOM_COUNT> 108 > <JCHEM_AVERAGE_POLARIZABILITY> 86.39745288122165 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 10 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-[(3S,6S,7S,12S,16S,17R,18R)-6-amino-12-[(R)-carbamoyl(hydroxy)methyl]-18-(3-chloro-4-methoxyphenyl)-16-hydroxy-7-methyl-2,5,11,14-tetraoxo-17-[(2E)-2-[(2E)-3-phenylprop-2-enamido]but-2-enamido]-1-oxa-4,10,13-triazacyclooctadecan-3-yl]acetic acid > <ALOGPS_LOGP> -0.12 > <JCHEM_LOGP> -4.182843714951505 > <ALOGPS_LOGS> -4.30 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 10.248270980247275 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.8453002207366893 > <JCHEM_PKA_STRONGEST_BASIC> 8.196288932462002 > <JCHEM_POLAR_SURFACE_AREA> 327.90000000000003 > <JCHEM_REFRACTIVITY> 212.24250000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 11 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.35e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> [(3S,6S,7S,12S,16S,17R,18R)-6-amino-12-[(R)-carbamoyl(hydroxy)methyl]-18-(3-chloro-4-methoxyphenyl)-16-hydroxy-7-methyl-2,5,11,14-tetraoxo-17-[(2E)-2-[(2E)-3-phenylprop-2-enamido]but-2-enamido]-1-oxa-4,10,13-triazacyclooctadecan-3-yl]acetic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0017342 (Crocadepsin B)RDKit 3D 108110 0 0 0 0 0 0 0 0999 V2000 2.3684 0.4346 -3.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0670 1.3828 -3.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0826 1.1695 -1.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8377 2.1976 -1.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8182 1.7364 -0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0249 0.3852 -0.1870 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7370 2.3267 0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7389 3.6246 0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5916 4.3687 1.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5363 3.6995 2.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3640 4.3780 3.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2527 5.7257 3.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3188 6.4055 2.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4735 5.7417 1.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3444 0.1867 -1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6597 0.2274 0.2706 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4061 -0.7069 -1.4264 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4507 -1.6223 -1.8164 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7140 -1.0829 -2.5729 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7204 -2.0086 -2.7036 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1766 0.2427 -2.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6184 0.3127 -1.9926 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2825 -0.7718 -1.8520 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4502 1.4830 -2.1265 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0853 2.7466 -1.5250 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2704 3.6820 -1.6254 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9985 4.8969 -0.9573 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4464 4.0642 -3.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3571 5.4287 -3.4393 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6808 3.2481 -3.9816 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5176 2.6743 -0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4227 3.3390 0.0133 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0047 1.9728 0.9230 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3511 1.5553 1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3852 0.5264 2.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1670 -0.8401 1.7219 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4711 -1.2406 0.9906 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9158 -1.9147 2.7000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0800 -1.9435 3.6103 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6964 -1.8907 3.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8748 -1.4744 4.7132 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3834 -2.2280 3.1814 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5360 -1.6792 2.1430 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0730 -0.3039 2.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6788 -0.3648 3.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7257 -1.4373 4.5097 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3134 0.7472 4.4314 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6324 -2.4715 1.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3154 -2.9964 2.6355 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8786 -2.5686 0.3835 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0080 -2.6180 -0.6903 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0824 -4.0373 -1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2705 -4.6531 -1.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4703 -5.9348 -1.8384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2939 -6.6477 -2.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -7.9426 -2.7162 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6001 -8.5805 -2.8497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8832 -6.0125 -2.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3750 -6.8908 -2.5067 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0525 -4.7164 -1.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4140 0.7741 -4.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0555 0.3122 -4.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2627 -0.5942 -3.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5979 2.2344 -3.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4998 3.1465 -1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4578 1.7579 1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0144 4.2203 0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6596 2.5873 2.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0718 3.8221 4.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9140 6.2637 4.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2080 7.4616 2.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7421 6.2641 1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9220 -0.7797 -0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9813 -2.3707 -2.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3469 -0.8834 -3.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6127 -2.5402 -3.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8534 0.3065 -0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6556 1.0492 -2.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3302 1.4277 -2.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3335 3.1849 -2.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2191 3.2278 -1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0187 4.9503 -0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1220 5.8355 -3.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5066 5.9412 -3.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2874 1.7249 1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9892 2.3886 1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8764 1.0726 0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5595 0.7544 3.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3791 0.5842 2.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3998 -0.7290 0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3548 -1.1793 -0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3088 -0.5986 1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7767 -2.2768 1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9956 -2.9495 2.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7674 -1.7799 4.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8234 -1.3123 3.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9074 -2.9830 3.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1833 -1.4433 1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5666 0.2131 1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9700 0.3265 2.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1726 0.9090 5.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0219 -2.3757 -0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2054 -4.0947 -1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4034 -6.3839 -1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2463 -8.4181 -1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4200 -9.7078 -2.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0953 -8.3763 -3.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0194 -4.2949 -1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 3 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 28 30 2 0 25 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 38 39 1 0 38 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 2 0 45 47 1 0 43 48 1 0 48 49 2 0 48 50 1 0 50 51 1 0 51 52 1 0 52 53 2 0 53 54 1 0 54 55 2 0 55 56 1 0 56 57 1 0 55 58 1 0 58 59 1 0 58 60 2 0 14 9 1 0 51 18 1 0 60 52 1 0 1 61 1 0 1 62 1 0 1 63 1 0 2 64 1 0 4 65 1 0 7 66 1 0 8 67 1 0 10 68 1 0 11 69 1 0 12 70 1 0 13 71 1 0 14 72 1 0 17 73 1 0 18 74 1 6 19 75 1 6 20 76 1 0 21 77 1 0 21 78 1 0 24 79 1 0 25 80 1 6 26 81 1 1 27 82 1 0 29 83 1 0 29 84 1 0 33 85 1 0 34 86 1 0 34 87 1 0 35 88 1 0 35 89 1 0 36 90 1 6 37 91 1 0 37 92 1 0 37 93 1 0 38 94 1 6 39 95 1 0 39 96 1 0 42 97 1 0 43 98 1 6 44 99 1 0 44100 1 0 47101 1 0 51102 1 1 53103 1 0 54104 1 0 57105 1 0 57106 1 0 57107 1 0 60108 1 0 M END PDB for NP0017342 (Crocadepsin B)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 2.368 0.435 -3.964 0.00 0.00 C+0 HETATM 2 C UNK 0 3.067 1.383 -3.084 0.00 0.00 C+0 HETATM 3 C UNK 0 3.083 1.169 -1.792 0.00 0.00 C+0 HETATM 4 N UNK 0 3.838 2.198 -1.006 0.00 0.00 N+0 HETATM 5 C UNK 0 4.818 1.736 -0.181 0.00 0.00 C+0 HETATM 6 O UNK 0 5.025 0.385 -0.187 0.00 0.00 O+0 HETATM 7 C UNK 0 5.737 2.327 0.752 0.00 0.00 C+0 HETATM 8 C UNK 0 5.739 3.625 0.944 0.00 0.00 C+0 HETATM 9 C UNK 0 6.592 4.369 1.839 0.00 0.00 C+0 HETATM 10 C UNK 0 7.536 3.700 2.576 0.00 0.00 C+0 HETATM 11 C UNK 0 8.364 4.378 3.424 0.00 0.00 C+0 HETATM 12 C UNK 0 8.253 5.726 3.538 0.00 0.00 C+0 HETATM 13 C UNK 0 7.319 6.406 2.810 0.00 0.00 C+0 HETATM 14 C UNK 0 6.473 5.742 1.952 0.00 0.00 C+0 HETATM 15 C UNK 0 2.344 0.187 -1.009 0.00 0.00 C+0 HETATM 16 O UNK 0 2.660 0.227 0.271 0.00 0.00 O+0 HETATM 17 N UNK 0 1.406 -0.707 -1.426 0.00 0.00 N+0 HETATM 18 C UNK 0 0.451 -1.622 -1.816 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.714 -1.083 -2.573 0.00 0.00 C+0 HETATM 20 O UNK 0 -1.720 -2.009 -2.704 0.00 0.00 O+0 HETATM 21 C UNK 0 -1.177 0.243 -2.001 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.618 0.313 -1.993 0.00 0.00 C+0 HETATM 23 O UNK 0 -3.283 -0.772 -1.852 0.00 0.00 O+0 HETATM 24 N UNK 0 -3.450 1.483 -2.127 0.00 0.00 N+0 HETATM 25 C UNK 0 -3.085 2.747 -1.525 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.270 3.682 -1.625 0.00 0.00 C+0 HETATM 27 O UNK 0 -3.999 4.897 -0.957 0.00 0.00 O+0 HETATM 28 C UNK 0 -4.446 4.064 -3.043 0.00 0.00 C+0 HETATM 29 N UNK 0 -4.357 5.429 -3.439 0.00 0.00 N+0 HETATM 30 O UNK 0 -4.681 3.248 -3.982 0.00 0.00 O+0 HETATM 31 C UNK 0 -2.518 2.674 -0.191 0.00 0.00 C+0 HETATM 32 O UNK 0 -1.423 3.339 0.013 0.00 0.00 O+0 HETATM 33 N UNK 0 -3.005 1.973 0.923 0.00 0.00 N+0 HETATM 34 C UNK 0 -4.351 1.555 1.184 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.385 0.526 2.331 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.167 -0.840 1.722 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.471 -1.241 0.991 0.00 0.00 C+0 HETATM 38 C UNK 0 -3.916 -1.915 2.700 0.00 0.00 C+0 HETATM 39 N UNK 0 -5.080 -1.944 3.610 0.00 0.00 N+0 HETATM 40 C UNK 0 -2.696 -1.891 3.491 0.00 0.00 C+0 HETATM 41 O UNK 0 -2.875 -1.474 4.713 0.00 0.00 O+0 HETATM 42 N UNK 0 -1.383 -2.228 3.181 0.00 0.00 N+0 HETATM 43 C UNK 0 -0.536 -1.679 2.143 0.00 0.00 C+0 HETATM 44 C UNK 0 -0.073 -0.304 2.586 0.00 0.00 C+0 HETATM 45 C UNK 0 0.679 -0.365 3.893 0.00 0.00 C+0 HETATM 46 O UNK 0 0.726 -1.437 4.510 0.00 0.00 O+0 HETATM 47 O UNK 0 1.313 0.747 4.431 0.00 0.00 O+0 HETATM 48 C UNK 0 0.632 -2.471 1.747 0.00 0.00 C+0 HETATM 49 O UNK 0 1.315 -2.996 2.636 0.00 0.00 O+0 HETATM 50 O UNK 0 0.879 -2.569 0.384 0.00 0.00 O+0 HETATM 51 C UNK 0 0.008 -2.618 -0.690 0.00 0.00 C+0 HETATM 52 C UNK 0 0.082 -4.037 -1.216 0.00 0.00 C+0 HETATM 53 C UNK 0 1.270 -4.653 -1.353 0.00 0.00 C+0 HETATM 54 C UNK 0 1.470 -5.935 -1.838 0.00 0.00 C+0 HETATM 55 C UNK 0 0.294 -6.648 -2.220 0.00 0.00 C+0 HETATM 56 O UNK 0 0.356 -7.943 -2.716 0.00 0.00 O+0 HETATM 57 C UNK 0 1.600 -8.581 -2.850 0.00 0.00 C+0 HETATM 58 C UNK 0 -0.883 -6.013 -2.077 0.00 0.00 C+0 HETATM 59 Cl UNK 0 -2.375 -6.891 -2.507 0.00 0.00 Cl+0 HETATM 60 C UNK 0 -1.052 -4.716 -1.585 0.00 0.00 C+0 HETATM 61 H UNK 0 1.414 0.774 -4.344 0.00 0.00 H+0 HETATM 62 H UNK 0 3.055 0.312 -4.879 0.00 0.00 H+0 HETATM 63 H UNK 0 2.263 -0.594 -3.523 0.00 0.00 H+0 HETATM 64 H UNK 0 3.598 2.234 -3.495 0.00 0.00 H+0 HETATM 65 H UNK 0 3.500 3.147 -1.217 0.00 0.00 H+0 HETATM 66 H UNK 0 6.458 1.758 1.317 0.00 0.00 H+0 HETATM 67 H UNK 0 5.014 4.220 0.335 0.00 0.00 H+0 HETATM 68 H UNK 0 7.660 2.587 2.520 0.00 0.00 H+0 HETATM 69 H UNK 0 9.072 3.822 4.008 0.00 0.00 H+0 HETATM 70 H UNK 0 8.914 6.264 4.213 0.00 0.00 H+0 HETATM 71 H UNK 0 7.208 7.462 2.883 0.00 0.00 H+0 HETATM 72 H UNK 0 5.742 6.264 1.385 0.00 0.00 H+0 HETATM 73 H UNK 0 0.922 -0.780 -0.156 0.00 0.00 H+0 HETATM 74 H UNK 0 0.981 -2.371 -2.508 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.347 -0.883 -3.609 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.613 -2.540 -3.532 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.853 0.307 -0.912 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.656 1.049 -2.583 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.330 1.428 -2.656 0.00 0.00 H+0 HETATM 80 H UNK 0 -2.333 3.185 -2.241 0.00 0.00 H+0 HETATM 81 H UNK 0 -5.219 3.228 -1.281 0.00 0.00 H+0 HETATM 82 H UNK 0 -3.019 4.950 -0.866 0.00 0.00 H+0 HETATM 83 H UNK 0 -5.122 5.835 -3.983 0.00 0.00 H+0 HETATM 84 H UNK 0 -3.507 5.941 -3.149 0.00 0.00 H+0 HETATM 85 H UNK 0 -2.287 1.725 1.670 0.00 0.00 H+0 HETATM 86 H UNK 0 -4.989 2.389 1.575 0.00 0.00 H+0 HETATM 87 H UNK 0 -4.876 1.073 0.362 0.00 0.00 H+0 HETATM 88 H UNK 0 -3.559 0.754 3.005 0.00 0.00 H+0 HETATM 89 H UNK 0 -5.379 0.584 2.802 0.00 0.00 H+0 HETATM 90 H UNK 0 -3.400 -0.729 0.937 0.00 0.00 H+0 HETATM 91 H UNK 0 -5.355 -1.179 -0.104 0.00 0.00 H+0 HETATM 92 H UNK 0 -6.309 -0.599 1.378 0.00 0.00 H+0 HETATM 93 H UNK 0 -5.777 -2.277 1.239 0.00 0.00 H+0 HETATM 94 H UNK 0 -3.996 -2.950 2.196 0.00 0.00 H+0 HETATM 95 H UNK 0 -4.767 -1.780 4.593 0.00 0.00 H+0 HETATM 96 H UNK 0 -5.823 -1.312 3.296 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.907 -2.983 3.775 0.00 0.00 H+0 HETATM 98 H UNK 0 -1.183 -1.443 1.239 0.00 0.00 H+0 HETATM 99 H UNK 0 0.567 0.213 1.880 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.970 0.327 2.833 0.00 0.00 H+0 HETATM 101 H UNK 0 1.173 0.909 5.432 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.022 -2.376 -0.489 0.00 0.00 H+0 HETATM 103 H UNK 0 2.205 -4.095 -1.104 0.00 0.00 H+0 HETATM 104 H UNK 0 2.403 -6.384 -1.935 0.00 0.00 H+0 HETATM 105 H UNK 0 2.246 -8.418 -1.961 0.00 0.00 H+0 HETATM 106 H UNK 0 1.420 -9.708 -2.835 0.00 0.00 H+0 HETATM 107 H UNK 0 2.095 -8.376 -3.807 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.019 -4.295 -1.466 0.00 0.00 H+0 CONECT 1 2 61 62 63 CONECT 2 1 3 64 CONECT 3 2 4 15 CONECT 4 3 5 65 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 66 CONECT 8 7 9 67 CONECT 9 8 10 14 CONECT 10 9 11 68 CONECT 11 10 12 69 CONECT 12 11 13 70 CONECT 13 12 14 71 CONECT 14 13 9 72 CONECT 15 3 16 17 CONECT 16 15 CONECT 17 15 18 73 CONECT 18 17 19 51 74 CONECT 19 18 20 21 75 CONECT 20 19 76 CONECT 21 19 22 77 78 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 79 CONECT 25 24 26 31 80 CONECT 26 25 27 28 81 CONECT 27 26 82 CONECT 28 26 29 30 CONECT 29 28 83 84 CONECT 30 28 CONECT 31 25 32 33 CONECT 32 31 CONECT 33 31 34 85 CONECT 34 33 35 86 87 CONECT 35 34 36 88 89 CONECT 36 35 37 38 90 CONECT 37 36 91 92 93 CONECT 38 36 39 40 94 CONECT 39 38 95 96 CONECT 40 38 41 42 CONECT 41 40 CONECT 42 40 43 97 CONECT 43 42 44 48 98 CONECT 44 43 45 99 100 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 101 CONECT 48 43 49 50 CONECT 49 48 CONECT 50 48 51 CONECT 51 50 52 18 102 CONECT 52 51 53 60 CONECT 53 52 54 103 CONECT 54 53 55 104 CONECT 55 54 56 58 CONECT 56 55 57 CONECT 57 56 105 106 107 CONECT 58 55 59 60 CONECT 59 58 CONECT 60 58 52 108 CONECT 61 1 CONECT 62 1 CONECT 63 1 CONECT 64 2 CONECT 65 4 CONECT 66 7 CONECT 67 8 CONECT 68 10 CONECT 69 11 CONECT 70 12 CONECT 71 13 CONECT 72 14 CONECT 73 17 CONECT 74 18 CONECT 75 19 CONECT 76 20 CONECT 77 21 CONECT 78 21 CONECT 79 24 CONECT 80 25 CONECT 81 26 CONECT 82 27 CONECT 83 29 CONECT 84 29 CONECT 85 33 CONECT 86 34 CONECT 87 34 CONECT 88 35 CONECT 89 35 CONECT 90 36 CONECT 91 37 CONECT 92 37 CONECT 93 37 CONECT 94 38 CONECT 95 39 CONECT 96 39 CONECT 97 42 CONECT 98 43 CONECT 99 44 CONECT 100 44 CONECT 101 47 CONECT 102 51 CONECT 103 53 CONECT 104 54 CONECT 105 57 CONECT 106 57 CONECT 107 57 CONECT 108 60 MASTER 0 0 0 0 0 0 0 0 108 0 220 0 END SMILES for NP0017342 (Crocadepsin B)[H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)C(\N([H])C(=O)C(\[H])=C(/[H])C2=C([H])C([H])=C([H])C([H])=C2[H])=C(\[H])C([H])([H])[H])[C@]([H])(OC1=O)C1=C([H])C([H])=C(OC([H])([H])[H])C(Cl)=C1[H])[C@@]([H])(O[H])C(=O)N([H])[H] INCHI for NP0017342 (Crocadepsin B)InChI=1S/C39H48ClN7O13/c1-4-23(44-27(49)13-10-20-8-6-5-7-9-20)36(55)47-31-25(48)18-28(50)46-32(33(53)35(42)54)38(57)43-15-14-19(2)30(41)37(56)45-24(17-29(51)52)39(58)60-34(31)21-11-12-26(59-3)22(40)16-21/h4-13,16,19,24-25,30-34,48,53H,14-15,17-18,41H2,1-3H3,(H2,42,54)(H,43,57)(H,44,49)(H,45,56)(H,46,50)(H,47,55)(H,51,52)/b13-10+,23-4+/t19-,24-,25-,30-,31+,32-,33+,34+/m0/s1 3D Structure for NP0017342 (Crocadepsin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C39H48ClN7O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 858.3000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 857.29986 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-[(3S,6S,7S,12S,16S,17R,18R)-6-amino-12-[(R)-carbamoyl(hydroxy)methyl]-18-(3-chloro-4-methoxyphenyl)-16-hydroxy-7-methyl-2,5,11,14-tetraoxo-17-[(2E)-2-[(2E)-3-phenylprop-2-enamido]but-2-enamido]-1-oxa-4,10,13-triazacyclooctadecan-3-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [(3S,6S,7S,12S,16S,17R,18R)-6-amino-12-[(R)-carbamoyl(hydroxy)methyl]-18-(3-chloro-4-methoxyphenyl)-16-hydroxy-7-methyl-2,5,11,14-tetraoxo-17-[(2E)-2-[(2E)-3-phenylprop-2-enamido]but-2-enamido]-1-oxa-4,10,13-triazacyclooctadecan-3-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC1=C(Cl)C=C(C=C1)[C@H]1OC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)[C@@H](C)CCNC(=O)[C@@H](NC(=O)C[C@H](O)[C@H]1NC(=O)C(\NC(=O)\C=C\C1=CC=CC=C1)=C/C)[C@@H](O)C(N)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C39H48ClN7O13/c1-4-23(44-27(49)13-10-20-8-6-5-7-9-20)36(55)47-31-25(48)18-28(50)46-32(33(53)35(42)54)38(57)43-15-14-19(2)30(41)37(56)45-24(17-29(51)52)39(58)60-34(31)21-11-12-26(59-3)22(40)16-21/h4-13,16,19,24-25,30-34,48,53H,14-15,17-18,41H2,1-3H3,(H2,42,54)(H,43,57)(H,44,49)(H,45,56)(H,46,50)(H,47,55)(H,51,52)/b13-10+,23-4+/t19-,24-,25-,30-,31+,32-,33+,34+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ZAFQVYDSXSXWCJ-SWWGRJKYSA-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 | NPA005964 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78442561 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139584750 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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