Showing NP-Card for Decatromicin B (NP0003216)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 00:31:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:45:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003216 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Decatromicin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Decatromicin B is found in Actinomadura and Actinomadura sp. MK73-NF4. It was first documented in 1999 (PMID: 10726926). Based on a literature review very few articles have been published on (1S,3S,6S,7Z,10Z,13R,16S,17S,18S,21R,22R,23Z)-17-{[(2R,4R,5S,6R)-5-(3,5-dichloro-1H-pyrrole-2-amido)-4-hydroxy-6-methyloxan-2-yl]oxy}-3,22-diethyl-23-hydroxy-6,8,18-trimethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]Heptacosa-4,7,10,14,23-pentaene-4-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0003216 (Decatromicin B)Mrv1652307012117073D 115121 0 0 0 0 999 V2000 -6.5528 3.5524 0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2537 2.5044 1.0524 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7259 1.1279 0.7100 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2110 1.1102 0.9219 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7872 -0.3039 0.4266 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6096 -0.5359 -0.6622 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8223 -0.5318 -1.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2745 -0.7541 -2.9629 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4179 -0.2376 -1.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4050 -0.1512 -2.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7965 0.4248 -3.4934 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0339 -0.5985 -1.9784 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5680 -0.7840 -3.4489 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5718 0.3584 -4.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7052 -1.9308 -1.4762 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7782 -2.1179 -1.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6208 -1.1366 -1.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2294 0.2727 -1.7293 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0410 1.1892 -0.8475 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3282 0.8009 -0.9019 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9587 0.5717 0.2955 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5090 -0.8108 0.5106 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7461 -1.0820 -0.3029 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4265 -1.4017 -1.6272 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7398 0.0194 -0.2943 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5910 0.0040 0.8835 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9910 -0.1687 0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5286 -0.3136 -0.3925 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8169 -0.1793 1.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3900 -0.0337 3.2048 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4540 -0.0985 4.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3352 0.0449 5.7778 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.5874 -0.2937 3.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1748 -0.3416 1.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1936 -0.5687 0.5704 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0823 1.3685 -0.3651 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7293 1.6469 -1.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 1.4575 0.4106 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7418 2.5779 -1.4016 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3391 2.6309 -2.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2915 2.8689 -1.4910 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6780 1.7975 -1.1581 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2081 0.3910 -1.2313 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9270 -2.3448 -0.0547 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0896 -3.2509 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6286 -3.5209 1.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5497 -2.7164 2.3329 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6834 -2.3122 3.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0172 -2.9484 4.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4490 -1.3425 2.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0824 -1.3277 1.4402 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3795 -2.6396 0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4983 -0.9848 1.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2122 0.0348 1.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5801 0.1465 2.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3164 1.0934 1.8480 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0888 -0.8667 2.8985 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3657 -0.0652 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7540 0.1892 1.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5622 3.7091 0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5948 3.2492 -0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1236 4.5011 0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0980 2.7258 2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3209 2.6472 0.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0125 0.9071 -0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0225 1.2348 1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7766 1.8570 0.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0594 1.3637 -3.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3055 -1.3806 -3.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 -1.5025 -3.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4068 0.4011 -4.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6876 1.3621 -3.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2784 0.2563 -5.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1418 -2.7117 -2.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1925 -3.1498 -1.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -1.3583 -1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3214 0.7164 -2.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6949 1.1736 0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 0.7465 1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8323 -0.9288 1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7425 -1.5443 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1836 -2.0253 0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6936 -2.3092 -1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4232 -0.1172 -1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1898 0.1186 1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3937 0.1069 3.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5703 -0.3811 3.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8574 2.1695 -0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1910 0.7835 -2.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6449 1.7576 -2.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0672 2.5322 -1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2841 3.2965 -0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5521 2.5652 -3.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0384 1.7951 -2.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8357 3.6261 -2.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0290 3.2306 -2.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0995 3.8001 -0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1025 2.0612 -0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6064 1.8709 -1.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0762 0.0784 -0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8039 -1.5874 0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1120 -3.0793 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4725 -3.6702 -0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1961 -4.4721 1.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6960 -1.9804 2.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0203 -3.4827 3.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4175 -2.2058 5.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6027 -3.8636 4.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0371 -3.2758 4.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6365 -0.4726 3.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4666 -2.6601 0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8829 -2.7182 -0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4030 -3.5148 1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9695 -1.7471 2.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3396 -1.7273 2.3878 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 6 0 0 0 6 7 1 0 0 0 0 7 8 2 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 10 12 1 0 0 0 0 12 13 1 6 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 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 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 25 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 19 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 15 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 1 6 0 0 0 51 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 9 58 1 0 0 0 0 58 59 2 0 0 0 0 54 3 1 0 0 0 0 51 5 1 0 0 0 0 58 5 1 0 0 0 0 43 12 1 0 0 0 0 43 18 1 0 0 0 0 38 21 1 0 0 0 0 34 29 2 0 0 0 0 1 60 1 0 0 0 0 1 61 1 0 0 0 0 1 62 1 0 0 0 0 2 63 1 0 0 0 0 2 64 1 0 0 0 0 3 65 1 6 0 0 0 4 66 1 0 0 0 0 4 67 1 0 0 0 0 11 68 1 0 0 0 0 13 69 1 0 0 0 0 13 70 1 0 0 0 0 14 71 1 0 0 0 0 14 72 1 0 0 0 0 14 73 1 0 0 0 0 15 74 1 6 0 0 0 16 75 1 0 0 0 0 17 76 1 0 0 0 0 18 77 1 6 0 0 0 19 78 1 1 0 0 0 21 79 1 1 0 0 0 22 80 1 0 0 0 0 22 81 1 0 0 0 0 23 82 1 1 0 0 0 24 83 1 0 0 0 0 25 84 1 6 0 0 0 26 85 1 0 0 0 0 30 86 1 0 0 0 0 33 87 1 0 0 0 0 36 88 1 1 0 0 0 37 89 1 0 0 0 0 37 90 1 0 0 0 0 37 91 1 0 0 0 0 39 92 1 1 0 0 0 40 93 1 0 0 0 0 40 94 1 0 0 0 0 40 95 1 0 0 0 0 41 96 1 0 0 0 0 41 97 1 0 0 0 0 42 98 1 0 0 0 0 42 99 1 0 0 0 0 43100 1 1 0 0 0 44101 1 0 0 0 0 44102 1 0 0 0 0 45103 1 0 0 0 0 46104 1 0 0 0 0 47105 1 0 0 0 0 47106 1 0 0 0 0 49107 1 0 0 0 0 49108 1 0 0 0 0 49109 1 0 0 0 0 50110 1 0 0 0 0 52111 1 0 0 0 0 52112 1 0 0 0 0 52113 1 0 0 0 0 53114 1 0 0 0 0 57115 1 0 0 0 0 M END 3D MOL for NP0003216 (Decatromicin B)RDKit 3D 115121 0 0 0 0 0 0 0 0999 V2000 -6.5528 3.5524 0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2537 2.5044 1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7259 1.1279 0.7100 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2110 1.1102 0.9219 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7872 -0.3039 0.4266 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6096 -0.5359 -0.6622 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8223 -0.5318 -1.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2745 -0.7541 -2.9629 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4179 -0.2376 -1.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4050 -0.1512 -2.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7965 0.4248 -3.4934 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0339 -0.5985 -1.9784 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5680 -0.7840 -3.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5718 0.3584 -4.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7052 -1.9308 -1.4762 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7782 -2.1179 -1.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6208 -1.1366 -1.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2294 0.2727 -1.7293 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0410 1.1892 -0.8475 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3282 0.8009 -0.9019 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9587 0.5717 0.2955 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5090 -0.8108 0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7461 -1.0820 -0.3029 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4265 -1.4017 -1.6272 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7398 0.0194 -0.2943 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5910 0.0040 0.8835 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9910 -0.1687 0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5286 -0.3136 -0.3925 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8169 -0.1793 1.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3900 -0.0337 3.2048 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4540 -0.0985 4.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3352 0.0449 5.7778 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.5874 -0.2937 3.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1748 -0.3416 1.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1936 -0.5687 0.5704 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0823 1.3685 -0.3651 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7293 1.6469 -1.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 1.4575 0.4106 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7418 2.5779 -1.4016 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3391 2.6309 -2.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2915 2.8689 -1.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6780 1.7975 -1.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2081 0.3910 -1.2313 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9270 -2.3448 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0896 -3.2509 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6286 -3.5209 1.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5497 -2.7164 2.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6834 -2.3122 3.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0172 -2.9484 4.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4490 -1.3425 2.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0824 -1.3277 1.4402 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3795 -2.6396 0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4983 -0.9848 1.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2122 0.0348 1.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5801 0.1465 2.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3164 1.0934 1.8480 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0888 -0.8667 2.8985 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3657 -0.0652 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7540 0.1892 1.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5622 3.7091 0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5948 3.2492 -0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1236 4.5011 0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0980 2.7258 2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3209 2.6472 0.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0125 0.9071 -0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0225 1.2348 1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7766 1.8570 0.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0594 1.3637 -3.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3055 -1.3806 -3.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 -1.5025 -3.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4068 0.4011 -4.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6876 1.3621 -3.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2784 0.2563 -5.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1418 -2.7117 -2.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1925 -3.1498 -1.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -1.3583 -1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3214 0.7164 -2.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6949 1.1736 0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 0.7465 1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8323 -0.9288 1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7425 -1.5443 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1836 -2.0253 0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6936 -2.3092 -1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4232 -0.1172 -1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1898 0.1186 1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3937 0.1069 3.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5703 -0.3811 3.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8574 2.1695 -0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1910 0.7835 -2.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6449 1.7576 -2.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0672 2.5322 -1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2841 3.2965 -0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5521 2.5652 -3.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0384 1.7951 -2.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8357 3.6261 -2.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0290 3.2306 -2.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0995 3.8001 -0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1025 2.0612 -0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6064 1.8709 -1.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0762 0.0784 -0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8039 -1.5874 0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1120 -3.0793 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4725 -3.6702 -0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1961 -4.4721 1.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6960 -1.9804 2.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0203 -3.4827 3.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4175 -2.2058 5.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6027 -3.8636 4.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0371 -3.2758 4.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6365 -0.4726 3.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4666 -2.6601 0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8829 -2.7182 -0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4030 -3.5148 1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9695 -1.7471 2.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3396 -1.7273 2.3878 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 6 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 6 13 14 1 0 12 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 31 33 2 0 33 34 1 0 34 35 1 0 25 36 1 0 36 37 1 0 36 38 1 0 19 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 42 43 1 0 15 44 1 0 44 45 1 0 45 46 2 0 46 47 1 0 47 48 1 0 48 49 1 0 48 50 2 0 50 51 1 0 51 52 1 6 51 53 1 0 53 54 2 0 54 55 1 0 55 56 2 0 55 57 1 0 9 58 1 0 58 59 2 0 54 3 1 0 51 5 1 0 58 5 1 0 43 12 1 0 43 18 1 0 38 21 1 0 34 29 2 0 1 60 1 0 1 61 1 0 1 62 1 0 2 63 1 0 2 64 1 0 3 65 1 6 4 66 1 0 4 67 1 0 11 68 1 0 13 69 1 0 13 70 1 0 14 71 1 0 14 72 1 0 14 73 1 0 15 74 1 6 16 75 1 0 17 76 1 0 18 77 1 6 19 78 1 1 21 79 1 1 22 80 1 0 22 81 1 0 23 82 1 1 24 83 1 0 25 84 1 6 26 85 1 0 30 86 1 0 33 87 1 0 36 88 1 1 37 89 1 0 37 90 1 0 37 91 1 0 39 92 1 1 40 93 1 0 40 94 1 0 40 95 1 0 41 96 1 0 41 97 1 0 42 98 1 0 42 99 1 0 43100 1 1 44101 1 0 44102 1 0 45103 1 0 46104 1 0 47105 1 0 47106 1 0 49107 1 0 49108 1 0 49109 1 0 50110 1 0 52111 1 0 52112 1 0 52113 1 0 53114 1 0 57115 1 0 M END 3D SDF for NP0003216 (Decatromicin B)Mrv1652307012117073D 115121 0 0 0 0 999 V2000 -6.5528 3.5524 0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2537 2.5044 1.0524 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7259 1.1279 0.7100 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2110 1.1102 0.9219 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7872 -0.3039 0.4266 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6096 -0.5359 -0.6622 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8223 -0.5318 -1.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2745 -0.7541 -2.9629 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4179 -0.2376 -1.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4050 -0.1512 -2.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7965 0.4248 -3.4934 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0339 -0.5985 -1.9784 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5680 -0.7840 -3.4489 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5718 0.3584 -4.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7052 -1.9308 -1.4762 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7782 -2.1179 -1.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6208 -1.1366 -1.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2294 0.2727 -1.7293 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0410 1.1892 -0.8475 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3282 0.8009 -0.9019 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9587 0.5717 0.2955 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5090 -0.8108 0.5106 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7461 -1.0820 -0.3029 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4265 -1.4017 -1.6272 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7398 0.0194 -0.2943 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5910 0.0040 0.8835 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9910 -0.1687 0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5286 -0.3136 -0.3925 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8169 -0.1793 1.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3900 -0.0337 3.2048 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4540 -0.0985 4.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3352 0.0449 5.7778 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.5874 -0.2937 3.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1748 -0.3416 1.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1936 -0.5687 0.5704 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0823 1.3685 -0.3651 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7293 1.6469 -1.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 1.4575 0.4106 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7418 2.5779 -1.4016 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3391 2.6309 -2.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2915 2.8689 -1.4910 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6780 1.7975 -1.1581 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2081 0.3910 -1.2313 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9270 -2.3448 -0.0547 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0896 -3.2509 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6286 -3.5209 1.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5497 -2.7164 2.3329 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6834 -2.3122 3.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0172 -2.9484 4.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4490 -1.3425 2.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0824 -1.3277 1.4402 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3795 -2.6396 0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4983 -0.9848 1.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2122 0.0348 1.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5801 0.1465 2.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3164 1.0934 1.8480 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0888 -0.8667 2.8985 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3657 -0.0652 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7540 0.1892 1.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5622 3.7091 0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5948 3.2492 -0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1236 4.5011 0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0980 2.7258 2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3209 2.6472 0.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0125 0.9071 -0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0225 1.2348 1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7766 1.8570 0.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0594 1.3637 -3.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3055 -1.3806 -3.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 -1.5025 -3.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4068 0.4011 -4.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6876 1.3621 -3.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2784 0.2563 -5.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1418 -2.7117 -2.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1925 -3.1498 -1.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -1.3583 -1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3214 0.7164 -2.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6949 1.1736 0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 0.7465 1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8323 -0.9288 1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7425 -1.5443 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1836 -2.0253 0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6936 -2.3092 -1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4232 -0.1172 -1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1898 0.1186 1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3937 0.1069 3.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5703 -0.3811 3.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8574 2.1695 -0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1910 0.7835 -2.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6449 1.7576 -2.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0672 2.5322 -1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2841 3.2965 -0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5521 2.5652 -3.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0384 1.7951 -2.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8357 3.6261 -2.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0290 3.2306 -2.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0995 3.8001 -0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1025 2.0612 -0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6064 1.8709 -1.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0762 0.0784 -0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8039 -1.5874 0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1120 -3.0793 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4725 -3.6702 -0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1961 -4.4721 1.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6960 -1.9804 2.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0203 -3.4827 3.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4175 -2.2058 5.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6027 -3.8636 4.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0371 -3.2758 4.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6365 -0.4726 3.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4666 -2.6601 0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8829 -2.7182 -0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4030 -3.5148 1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9695 -1.7471 2.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3396 -1.7273 2.3878 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 6 0 0 0 6 7 1 0 0 0 0 7 8 2 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 10 12 1 0 0 0 0 12 13 1 6 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 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 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 25 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 19 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 15 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 1 6 0 0 0 51 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 9 58 1 0 0 0 0 58 59 2 0 0 0 0 54 3 1 0 0 0 0 51 5 1 0 0 0 0 58 5 1 0 0 0 0 43 12 1 0 0 0 0 43 18 1 0 0 0 0 38 21 1 0 0 0 0 34 29 2 0 0 0 0 1 60 1 0 0 0 0 1 61 1 0 0 0 0 1 62 1 0 0 0 0 2 63 1 0 0 0 0 2 64 1 0 0 0 0 3 65 1 6 0 0 0 4 66 1 0 0 0 0 4 67 1 0 0 0 0 11 68 1 0 0 0 0 13 69 1 0 0 0 0 13 70 1 0 0 0 0 14 71 1 0 0 0 0 14 72 1 0 0 0 0 14 73 1 0 0 0 0 15 74 1 6 0 0 0 16 75 1 0 0 0 0 17 76 1 0 0 0 0 18 77 1 6 0 0 0 19 78 1 1 0 0 0 21 79 1 1 0 0 0 22 80 1 0 0 0 0 22 81 1 0 0 0 0 23 82 1 1 0 0 0 24 83 1 0 0 0 0 25 84 1 6 0 0 0 26 85 1 0 0 0 0 30 86 1 0 0 0 0 33 87 1 0 0 0 0 36 88 1 1 0 0 0 37 89 1 0 0 0 0 37 90 1 0 0 0 0 37 91 1 0 0 0 0 39 92 1 1 0 0 0 40 93 1 0 0 0 0 40 94 1 0 0 0 0 40 95 1 0 0 0 0 41 96 1 0 0 0 0 41 97 1 0 0 0 0 42 98 1 0 0 0 0 42 99 1 0 0 0 0 43100 1 1 0 0 0 44101 1 0 0 0 0 44102 1 0 0 0 0 45103 1 0 0 0 0 46104 1 0 0 0 0 47105 1 0 0 0 0 47106 1 0 0 0 0 49107 1 0 0 0 0 49108 1 0 0 0 0 49109 1 0 0 0 0 50110 1 0 0 0 0 52111 1 0 0 0 0 52112 1 0 0 0 0 52113 1 0 0 0 0 53114 1 0 0 0 0 57115 1 0 0 0 0 M END > <DATABASE_ID> NP0003216 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C1=C([H])[C@@]2(\C([H])=C(C([H])([H])[H])/C([H])([H])\C([H])=C([H])/C([H])([H])[C@]3([H])C([H])=C([H])[C@]4([H])[C@@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)C6=C(Cl)C([H])=C(Cl)N6[H])[C@]([H])(O[H])C5([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4([H])[C@@]3(\C(O[H])=C3\C(=O)O[C@@]2(C3=O)C([H])([H])[C@]1([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C45H56Cl2N2O10/c1-7-25-20-45-39(52)34(42(56)59-45)38(51)44(8-2)26(12-10-9-11-22(3)19-43(45,6)21-28(25)41(54)55)14-15-27-29(44)16-13-23(4)37(27)58-33-18-31(50)35(24(5)57-33)49-40(53)36-30(46)17-32(47)48-36/h9-10,14-15,17,19,21,23-27,29,31,33,35,37,48,50-51H,7-8,11-13,16,18,20H2,1-6H3,(H,49,53)(H,54,55)/b10-9-,22-19-,38-34-/t23-,24+,25-,26+,27-,29+,31+,33-,35+,37-,43-,44+,45+/m0/s1 > <INCHI_KEY> UYAXASMGHNZATD-OQNVVLMTSA-N > <FORMULA> C45H56Cl2N2O10 > <MOLECULAR_WEIGHT> 855.85 > <EXACT_MASS> 854.3312014 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 115 > <JCHEM_AVERAGE_POLARIZABILITY> 91.36977616987777 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,3S,6S,7Z,10Z,13R,16S,17S,18S,21R,22R)-17-{[(2R,4R,5S,6R)-5-(3,5-dichloro-1H-pyrrole-2-amido)-4-hydroxy-6-methyloxan-2-yl]oxy}-3,22-diethyl-23-hydroxy-6,8,18-trimethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,10,14,23-pentaene-4-carboxylic acid > <ALOGPS_LOGP> 5.63 > <JCHEM_LOGP> 7.648114060333333 > <ALOGPS_LOGS> -5.98 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 4.357190738407467 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.494707560589271 > <JCHEM_PKA_STRONGEST_BASIC> -1.6286254696590805 > <JCHEM_POLAR_SURFACE_AREA> 184.47999999999996 > <JCHEM_REFRACTIVITY> 225.8292000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.89e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,3S,6S,7Z,10Z,13R,16S,17S,18S,21R,22R)-17-{[(2R,4R,5S,6R)-5-(3,5-dichloro-1H-pyrrole-2-amido)-4-hydroxy-6-methyloxan-2-yl]oxy}-3,22-diethyl-23-hydroxy-6,8,18-trimethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,10,14,23-pentaene-4-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0003216 (Decatromicin B)RDKit 3D 115121 0 0 0 0 0 0 0 0999 V2000 -6.5528 3.5524 0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2537 2.5044 1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7259 1.1279 0.7100 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2110 1.1102 0.9219 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7872 -0.3039 0.4266 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6096 -0.5359 -0.6622 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8223 -0.5318 -1.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2745 -0.7541 -2.9629 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4179 -0.2376 -1.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4050 -0.1512 -2.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7965 0.4248 -3.4934 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0339 -0.5985 -1.9784 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5680 -0.7840 -3.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5718 0.3584 -4.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7052 -1.9308 -1.4762 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7782 -2.1179 -1.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6208 -1.1366 -1.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2294 0.2727 -1.7293 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0410 1.1892 -0.8475 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3282 0.8009 -0.9019 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9587 0.5717 0.2955 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5090 -0.8108 0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7461 -1.0820 -0.3029 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4265 -1.4017 -1.6272 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7398 0.0194 -0.2943 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5910 0.0040 0.8835 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9910 -0.1687 0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5286 -0.3136 -0.3925 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8169 -0.1793 1.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3900 -0.0337 3.2048 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4540 -0.0985 4.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3352 0.0449 5.7778 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.5874 -0.2937 3.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1748 -0.3416 1.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1936 -0.5687 0.5704 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0823 1.3685 -0.3651 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7293 1.6469 -1.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 1.4575 0.4106 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7418 2.5779 -1.4016 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3391 2.6309 -2.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2915 2.8689 -1.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6780 1.7975 -1.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2081 0.3910 -1.2313 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9270 -2.3448 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0896 -3.2509 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6286 -3.5209 1.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5497 -2.7164 2.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6834 -2.3122 3.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0172 -2.9484 4.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4490 -1.3425 2.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0824 -1.3277 1.4402 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3795 -2.6396 0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4983 -0.9848 1.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2122 0.0348 1.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5801 0.1465 2.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3164 1.0934 1.8480 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0888 -0.8667 2.8985 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3657 -0.0652 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7540 0.1892 1.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5622 3.7091 0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5948 3.2492 -0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1236 4.5011 0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0980 2.7258 2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3209 2.6472 0.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0125 0.9071 -0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0225 1.2348 1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7766 1.8570 0.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0594 1.3637 -3.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3055 -1.3806 -3.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 -1.5025 -3.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4068 0.4011 -4.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6876 1.3621 -3.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2784 0.2563 -5.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1418 -2.7117 -2.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1925 -3.1498 -1.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -1.3583 -1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3214 0.7164 -2.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6949 1.1736 0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 0.7465 1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8323 -0.9288 1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7425 -1.5443 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1836 -2.0253 0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6936 -2.3092 -1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4232 -0.1172 -1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1898 0.1186 1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3937 0.1069 3.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5703 -0.3811 3.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8574 2.1695 -0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1910 0.7835 -2.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6449 1.7576 -2.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0672 2.5322 -1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2841 3.2965 -0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5521 2.5652 -3.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0384 1.7951 -2.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8357 3.6261 -2.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0290 3.2306 -2.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0995 3.8001 -0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1025 2.0612 -0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6064 1.8709 -1.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0762 0.0784 -0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8039 -1.5874 0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1120 -3.0793 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4725 -3.6702 -0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1961 -4.4721 1.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6960 -1.9804 2.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0203 -3.4827 3.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4175 -2.2058 5.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6027 -3.8636 4.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0371 -3.2758 4.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6365 -0.4726 3.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4666 -2.6601 0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8829 -2.7182 -0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4030 -3.5148 1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9695 -1.7471 2.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3396 -1.7273 2.3878 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 6 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 6 13 14 1 0 12 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 31 33 2 0 33 34 1 0 34 35 1 0 25 36 1 0 36 37 1 0 36 38 1 0 19 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 42 43 1 0 15 44 1 0 44 45 1 0 45 46 2 0 46 47 1 0 47 48 1 0 48 49 1 0 48 50 2 0 50 51 1 0 51 52 1 6 51 53 1 0 53 54 2 0 54 55 1 0 55 56 2 0 55 57 1 0 9 58 1 0 58 59 2 0 54 3 1 0 51 5 1 0 58 5 1 0 43 12 1 0 43 18 1 0 38 21 1 0 34 29 2 0 1 60 1 0 1 61 1 0 1 62 1 0 2 63 1 0 2 64 1 0 3 65 1 6 4 66 1 0 4 67 1 0 11 68 1 0 13 69 1 0 13 70 1 0 14 71 1 0 14 72 1 0 14 73 1 0 15 74 1 6 16 75 1 0 17 76 1 0 18 77 1 6 19 78 1 1 21 79 1 1 22 80 1 0 22 81 1 0 23 82 1 1 24 83 1 0 25 84 1 6 26 85 1 0 30 86 1 0 33 87 1 0 36 88 1 1 37 89 1 0 37 90 1 0 37 91 1 0 39 92 1 1 40 93 1 0 40 94 1 0 40 95 1 0 41 96 1 0 41 97 1 0 42 98 1 0 42 99 1 0 43100 1 1 44101 1 0 44102 1 0 45103 1 0 46104 1 0 47105 1 0 47106 1 0 49107 1 0 49108 1 0 49109 1 0 50110 1 0 52111 1 0 52112 1 0 52113 1 0 53114 1 0 57115 1 0 M END PDB for NP0003216 (Decatromicin B)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -6.553 3.552 0.164 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.254 2.504 1.052 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.726 1.128 0.710 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.211 1.110 0.922 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.787 -0.304 0.427 0.00 0.00 C+0 HETATM 6 O UNK 0 -5.610 -0.536 -0.662 0.00 0.00 O+0 HETATM 7 C UNK 0 -4.822 -0.532 -1.777 0.00 0.00 C+0 HETATM 8 O UNK 0 -5.274 -0.754 -2.963 0.00 0.00 O+0 HETATM 9 C UNK 0 -3.418 -0.238 -1.380 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.405 -0.151 -2.256 0.00 0.00 C+0 HETATM 11 O UNK 0 -2.797 0.425 -3.493 0.00 0.00 O+0 HETATM 12 C UNK 0 -1.034 -0.599 -1.978 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.568 -0.784 -3.449 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.572 0.358 -4.331 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.705 -1.931 -1.476 0.00 0.00 C+0 HETATM 16 C UNK 0 0.778 -2.118 -1.592 0.00 0.00 C+0 HETATM 17 C UNK 0 1.621 -1.137 -1.702 0.00 0.00 C+0 HETATM 18 C UNK 0 1.229 0.273 -1.729 0.00 0.00 C+0 HETATM 19 C UNK 0 2.041 1.189 -0.848 0.00 0.00 C+0 HETATM 20 O UNK 0 3.328 0.801 -0.902 0.00 0.00 O+0 HETATM 21 C UNK 0 3.959 0.572 0.296 0.00 0.00 C+0 HETATM 22 C UNK 0 4.509 -0.811 0.511 0.00 0.00 C+0 HETATM 23 C UNK 0 5.746 -1.082 -0.303 0.00 0.00 C+0 HETATM 24 O UNK 0 5.426 -1.402 -1.627 0.00 0.00 O+0 HETATM 25 C UNK 0 6.740 0.019 -0.294 0.00 0.00 C+0 HETATM 26 N UNK 0 7.591 0.004 0.884 0.00 0.00 N+0 HETATM 27 C UNK 0 8.991 -0.169 0.754 0.00 0.00 C+0 HETATM 28 O UNK 0 9.529 -0.314 -0.393 0.00 0.00 O+0 HETATM 29 C UNK 0 9.817 -0.179 1.945 0.00 0.00 C+0 HETATM 30 N UNK 0 9.390 -0.034 3.205 0.00 0.00 N+0 HETATM 31 C UNK 0 10.454 -0.099 4.054 0.00 0.00 C+0 HETATM 32 Cl UNK 0 10.335 0.045 5.778 0.00 0.00 Cl+0 HETATM 33 C UNK 0 11.587 -0.294 3.269 0.00 0.00 C+0 HETATM 34 C UNK 0 11.175 -0.342 1.963 0.00 0.00 C+0 HETATM 35 Cl UNK 0 12.194 -0.569 0.570 0.00 0.00 Cl+0 HETATM 36 C UNK 0 6.082 1.369 -0.365 0.00 0.00 C+0 HETATM 37 C UNK 0 5.729 1.647 -1.811 0.00 0.00 C+0 HETATM 38 O UNK 0 4.995 1.458 0.411 0.00 0.00 O+0 HETATM 39 C UNK 0 1.742 2.578 -1.402 0.00 0.00 C+0 HETATM 40 C UNK 0 2.339 2.631 -2.792 0.00 0.00 C+0 HETATM 41 C UNK 0 0.292 2.869 -1.491 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.678 1.798 -1.158 0.00 0.00 C+0 HETATM 43 C UNK 0 -0.208 0.391 -1.231 0.00 0.00 C+0 HETATM 44 C UNK 0 -0.927 -2.345 -0.055 0.00 0.00 C+0 HETATM 45 C UNK 0 -2.090 -3.251 -0.012 0.00 0.00 C+0 HETATM 46 C UNK 0 -2.629 -3.521 1.159 0.00 0.00 C+0 HETATM 47 C UNK 0 -2.550 -2.716 2.333 0.00 0.00 C+0 HETATM 48 C UNK 0 -3.683 -2.312 3.136 0.00 0.00 C+0 HETATM 49 C UNK 0 -4.017 -2.948 4.485 0.00 0.00 C+0 HETATM 50 C UNK 0 -4.449 -1.343 2.731 0.00 0.00 C+0 HETATM 51 C UNK 0 -5.082 -1.328 1.440 0.00 0.00 C+0 HETATM 52 C UNK 0 -5.380 -2.640 0.722 0.00 0.00 C+0 HETATM 53 C UNK 0 -6.498 -0.985 1.856 0.00 0.00 C+0 HETATM 54 C UNK 0 -7.212 0.035 1.567 0.00 0.00 C+0 HETATM 55 C UNK 0 -8.580 0.147 2.087 0.00 0.00 C+0 HETATM 56 O UNK 0 -9.316 1.093 1.848 0.00 0.00 O+0 HETATM 57 O UNK 0 -9.089 -0.867 2.898 0.00 0.00 O+0 HETATM 58 C UNK 0 -3.366 -0.065 -0.005 0.00 0.00 C+0 HETATM 59 O UNK 0 -2.754 0.189 1.079 0.00 0.00 O+0 HETATM 60 H UNK 0 -5.562 3.709 0.589 0.00 0.00 H+0 HETATM 61 H UNK 0 -6.595 3.249 -0.881 0.00 0.00 H+0 HETATM 62 H UNK 0 -7.124 4.501 0.320 0.00 0.00 H+0 HETATM 63 H UNK 0 -7.098 2.726 2.096 0.00 0.00 H+0 HETATM 64 H UNK 0 -8.321 2.647 0.790 0.00 0.00 H+0 HETATM 65 H UNK 0 -7.013 0.907 -0.317 0.00 0.00 H+0 HETATM 66 H UNK 0 -5.022 1.235 1.985 0.00 0.00 H+0 HETATM 67 H UNK 0 -4.777 1.857 0.251 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.059 1.364 -3.629 0.00 0.00 H+0 HETATM 69 H UNK 0 0.306 -1.381 -3.553 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.382 -1.502 -3.844 0.00 0.00 H+0 HETATM 71 H UNK 0 0.407 0.401 -4.921 0.00 0.00 H+0 HETATM 72 H UNK 0 -0.688 1.362 -3.945 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.278 0.256 -5.216 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.142 -2.712 -2.173 0.00 0.00 H+0 HETATM 75 H UNK 0 1.192 -3.150 -1.583 0.00 0.00 H+0 HETATM 76 H UNK 0 2.703 -1.358 -1.800 0.00 0.00 H+0 HETATM 77 H UNK 0 1.321 0.716 -2.754 0.00 0.00 H+0 HETATM 78 H UNK 0 1.695 1.174 0.232 0.00 0.00 H+0 HETATM 79 H UNK 0 3.273 0.747 1.171 0.00 0.00 H+0 HETATM 80 H UNK 0 4.832 -0.929 1.597 0.00 0.00 H+0 HETATM 81 H UNK 0 3.743 -1.544 0.260 0.00 0.00 H+0 HETATM 82 H UNK 0 6.184 -2.025 0.136 0.00 0.00 H+0 HETATM 83 H UNK 0 5.694 -2.309 -1.883 0.00 0.00 H+0 HETATM 84 H UNK 0 7.423 -0.117 -1.194 0.00 0.00 H+0 HETATM 85 H UNK 0 7.190 0.119 1.834 0.00 0.00 H+0 HETATM 86 H UNK 0 8.394 0.107 3.475 0.00 0.00 H+0 HETATM 87 H UNK 0 12.570 -0.381 3.685 0.00 0.00 H+0 HETATM 88 H UNK 0 6.857 2.170 -0.076 0.00 0.00 H+0 HETATM 89 H UNK 0 5.191 0.784 -2.225 0.00 0.00 H+0 HETATM 90 H UNK 0 6.645 1.758 -2.439 0.00 0.00 H+0 HETATM 91 H UNK 0 5.067 2.532 -1.894 0.00 0.00 H+0 HETATM 92 H UNK 0 2.284 3.297 -0.760 0.00 0.00 H+0 HETATM 93 H UNK 0 1.552 2.565 -3.576 0.00 0.00 H+0 HETATM 94 H UNK 0 3.038 1.795 -2.977 0.00 0.00 H+0 HETATM 95 H UNK 0 2.836 3.626 -2.985 0.00 0.00 H+0 HETATM 96 H UNK 0 0.029 3.231 -2.533 0.00 0.00 H+0 HETATM 97 H UNK 0 0.100 3.800 -0.874 0.00 0.00 H+0 HETATM 98 H UNK 0 -1.103 2.061 -0.137 0.00 0.00 H+0 HETATM 99 H UNK 0 -1.606 1.871 -1.800 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.076 0.078 -0.148 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.804 -1.587 0.676 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.112 -3.079 0.298 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.473 -3.670 -0.916 0.00 0.00 H+0 HETATM 104 H UNK 0 -3.196 -4.472 1.208 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.696 -1.980 2.370 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.020 -3.483 3.031 0.00 0.00 H+0 HETATM 107 H UNK 0 -4.418 -2.206 5.189 0.00 0.00 H+0 HETATM 108 H UNK 0 -4.603 -3.864 4.372 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.037 -3.276 4.926 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.636 -0.473 3.443 0.00 0.00 H+0 HETATM 111 H UNK 0 -6.467 -2.660 0.323 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.883 -2.718 -0.266 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.403 -3.515 1.358 0.00 0.00 H+0 HETATM 114 H UNK 0 -6.970 -1.747 2.515 0.00 0.00 H+0 HETATM 115 H UNK 0 -9.340 -1.727 2.388 0.00 0.00 H+0 CONECT 1 2 60 61 62 CONECT 2 1 3 63 64 CONECT 3 2 4 54 65 CONECT 4 3 5 66 67 CONECT 5 4 6 51 58 CONECT 6 5 7 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 58 CONECT 10 9 11 12 CONECT 11 10 68 CONECT 12 10 13 15 43 CONECT 13 12 14 69 70 CONECT 14 13 71 72 73 CONECT 15 12 16 44 74 CONECT 16 15 17 75 CONECT 17 16 18 76 CONECT 18 17 19 43 77 CONECT 19 18 20 39 78 CONECT 20 19 21 CONECT 21 20 22 38 79 CONECT 22 21 23 80 81 CONECT 23 22 24 25 82 CONECT 24 23 83 CONECT 25 23 26 36 84 CONECT 26 25 27 85 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 34 CONECT 30 29 31 86 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 87 CONECT 34 33 35 29 CONECT 35 34 CONECT 36 25 37 38 88 CONECT 37 36 89 90 91 CONECT 38 36 21 CONECT 39 19 40 41 92 CONECT 40 39 93 94 95 CONECT 41 39 42 96 97 CONECT 42 41 43 98 99 CONECT 43 42 12 18 100 CONECT 44 15 45 101 102 CONECT 45 44 46 103 CONECT 46 45 47 104 CONECT 47 46 48 105 106 CONECT 48 47 49 50 CONECT 49 48 107 108 109 CONECT 50 48 51 110 CONECT 51 50 52 53 5 CONECT 52 51 111 112 113 CONECT 53 51 54 114 CONECT 54 53 55 3 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 115 CONECT 58 9 59 5 CONECT 59 58 CONECT 60 1 CONECT 61 1 CONECT 62 1 CONECT 63 2 CONECT 64 2 CONECT 65 3 CONECT 66 4 CONECT 67 4 CONECT 68 11 CONECT 69 13 CONECT 70 13 CONECT 71 14 CONECT 72 14 CONECT 73 14 CONECT 74 15 CONECT 75 16 CONECT 76 17 CONECT 77 18 CONECT 78 19 CONECT 79 21 CONECT 80 22 CONECT 81 22 CONECT 82 23 CONECT 83 24 CONECT 84 25 CONECT 85 26 CONECT 86 30 CONECT 87 33 CONECT 88 36 CONECT 89 37 CONECT 90 37 CONECT 91 37 CONECT 92 39 CONECT 93 40 CONECT 94 40 CONECT 95 40 CONECT 96 41 CONECT 97 41 CONECT 98 42 CONECT 99 42 CONECT 100 43 CONECT 101 44 CONECT 102 44 CONECT 103 45 CONECT 104 46 CONECT 105 47 CONECT 106 47 CONECT 107 49 CONECT 108 49 CONECT 109 49 CONECT 110 50 CONECT 111 52 CONECT 112 52 CONECT 113 52 CONECT 114 53 CONECT 115 57 MASTER 0 0 0 0 0 0 0 0 115 0 242 0 END SMILES for NP0003216 (Decatromicin B)[H]OC(=O)C1=C([H])[C@@]2(\C([H])=C(C([H])([H])[H])/C([H])([H])\C([H])=C([H])/C([H])([H])[C@]3([H])C([H])=C([H])[C@]4([H])[C@@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)C6=C(Cl)C([H])=C(Cl)N6[H])[C@]([H])(O[H])C5([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4([H])[C@@]3(\C(O[H])=C3\C(=O)O[C@@]2(C3=O)C([H])([H])[C@]1([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0003216 (Decatromicin B)InChI=1S/C45H56Cl2N2O10/c1-7-25-20-45-39(52)34(42(56)59-45)38(51)44(8-2)26(12-10-9-11-22(3)19-43(45,6)21-28(25)41(54)55)14-15-27-29(44)16-13-23(4)37(27)58-33-18-31(50)35(24(5)57-33)49-40(53)36-30(46)17-32(47)48-36/h9-10,14-15,17,19,21,23-27,29,31,33,35,37,48,50-51H,7-8,11-13,16,18,20H2,1-6H3,(H,49,53)(H,54,55)/b10-9-,22-19-,38-34-/t23-,24+,25-,26+,27-,29+,31+,33-,35+,37-,43-,44+,45+/m0/s1 3D Structure for NP0003216 (Decatromicin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,3S,6S,7Z,10Z,13R,16S,17S,18S,21R,22R)-17-{[(2R,4R,5S,6R)-5-(3,5-dichloro-1H-pyrrole-2-amido)-4-hydroxy-6-methyloxan-2-yl]oxy}-3,22-diethyl-23-hydroxy-6,8,18-trimethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,10,14,23-pentaene-4-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,3S,6S,7Z,10Z,13R,16S,17S,18S,21R,22R)-17-{[(2R,4R,5S,6R)-5-(3,5-dichloro-1H-pyrrole-2-amido)-4-hydroxy-6-methyloxan-2-yl]oxy}-3,22-diethyl-23-hydroxy-6,8,18-trimethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,10,14,23-pentaene-4-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC[C@H]1C[C@@]23OC(=O)\C(C2=O)=C(O)\[C@]2(CC)[C@H](C\C=C/C\C(C)=C/[C@@]3(C)C=C1C(O)=O)C=C[C@H]1[C@H]2CC[C@H](C)[C@@H]1O[C@H]1C[C@@H](O)[C@H](NC(=O)C2=C(Cl)C=C(Cl)N2)[C@@H](C)O1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C45H56Cl2N2O10/c1-7-25-20-45-39(52)34(42(56)59-45)38(51)44(8-2)26(12-10-9-11-22(3)19-43(45,6)21-28(25)41(54)55)14-15-27-29(44)16-13-23(4)37(27)58-33-18-31(50)35(24(5)57-33)49-40(53)36-30(46)17-32(47)48-36/h9-10,14-15,17,19,21,23-27,29,31,33,35,37,48,50-51H,7-8,11-13,16,18,20H2,1-6H3,(H,49,53)(H,54,55)/b10-9-,22-19-,38-34-/t23-,24+,25-,26+,27-,29+,31+,33-,35+,37-,43-,44+,45+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | UYAXASMGHNZATD-OQNVVLMTSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA002678 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|