Showing NP-Card for Cyanopeptolin 954 (NP0006053)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 03:08:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:53:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0006053 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Cyanopeptolin 954 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Cyanopeptolin 954 belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Cyanopeptolin 954 is found in Microcystis aeruginosa and Microcystis aeruginosa NIVA Cya 43. Cyanopeptolin 954 was first documented in 2005 (PMID: 16180807). Based on a literature review very few articles have been published on cyanopeptolin 954. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0006053 (Cyanopeptolin 954)Mrv1652307012119023D 130133 0 0 0 0 999 V2000 10.1797 -0.0723 0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8409 -0.4318 1.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7318 -1.3907 1.8842 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6868 0.2857 0.6435 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3700 -0.0148 1.1155 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8091 1.0268 2.0047 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5836 1.2716 3.2559 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9349 1.8099 3.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9669 1.5588 4.0413 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2134 2.5106 2.0884 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4447 -0.3645 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8930 -0.3353 -1.1746 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0878 -0.7267 0.1915 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2555 -1.0461 -0.9184 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0181 -0.2429 -1.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2239 -0.7917 -1.9213 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6119 0.9240 -0.4306 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9803 2.3044 -0.5761 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1389 2.7812 -1.9802 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5209 4.1869 -2.1744 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8164 4.5946 -1.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7041 4.3576 -3.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 3.2054 0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5837 4.4152 0.2385 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0311 2.9789 1.0496 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3468 2.6994 0.9162 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0795 3.9689 1.4315 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5956 4.7116 0.2281 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7925 3.9954 -0.3147 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1528 4.4490 -1.5875 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3593 2.5401 -0.4537 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9637 2.4170 -0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1215 2.0880 -1.2946 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4849 1.7357 -0.6360 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6087 1.7695 0.3458 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4417 1.4149 1.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2388 2.3743 2.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0665 2.0622 4.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0957 0.7566 4.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2970 -0.2203 3.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4611 0.1108 2.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4881 0.4074 -1.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6452 0.2409 -1.8909 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6991 -0.7096 -1.3540 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1806 -1.0517 -2.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2443 -1.7066 -0.3771 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8800 -3.0436 -0.5487 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3425 -3.0924 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9195 -3.3758 0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2738 -3.4410 1.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1318 -3.2247 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5304 -3.2901 0.1506 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5929 -2.9434 -1.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6757 -2.6694 -2.6064 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.2460 -2.8827 -1.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7388 -1.7977 -0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2165 -0.6834 -0.0588 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8959 -2.8072 -0.8117 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3434 -3.9542 -0.1166 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2156 -5.0791 -1.1201 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3617 -6.3303 -0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5531 -5.4742 -1.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0050 -3.6519 0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2436 -4.3935 1.5078 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8207 -2.7222 0.0185 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8877 -2.5506 -0.8113 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7331 -3.1180 -2.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8382 -0.9711 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1237 0.3209 -0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7103 0.6413 1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8105 1.0492 -0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4520 -0.9505 1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7568 0.7464 2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7168 2.0280 1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9962 1.9728 3.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6803 0.2754 3.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3753 0.6109 4.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3708 2.3290 4.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7637 -0.7391 1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8437 -0.8987 -1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8505 0.8050 0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0422 2.3387 -0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2273 2.5927 -2.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9205 2.1400 -2.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6762 4.9106 -1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1238 3.9837 -0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7218 5.6662 -1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6310 4.4953 -2.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5894 5.4323 -3.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8470 3.8241 -4.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6554 3.9238 -4.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2488 3.0511 2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6699 1.9037 1.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3267 4.6465 1.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8702 3.7238 2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8517 4.7594 -0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9203 5.7472 0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6283 4.1126 0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3497 4.7624 -2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0119 2.3635 -1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1640 2.7710 0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4130 1.0828 -0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2095 3.4317 2.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9092 2.8313 4.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9635 0.4834 5.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3225 -1.2629 3.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6274 -0.6213 1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9308 -0.8253 -3.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9791 -2.1277 -2.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2140 -0.5413 -2.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5235 -1.3434 0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6535 -3.5205 -1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4714 -3.7759 0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2805 -3.5516 1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7011 -3.6660 1.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1039 -3.1256 -0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7969 -2.6596 -2.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5256 -2.7661 -1.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0536 -4.3386 0.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4241 -4.8156 -1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4311 -6.4713 -0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3527 -6.3469 0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1640 -7.2623 -0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8491 -4.7460 -2.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2843 -5.6087 -0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3931 -6.4617 -2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8715 -2.9974 -0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4952 -2.5593 -2.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7568 -2.9362 -2.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9597 -4.1895 -2.1682 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 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 11 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 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 20 21 1 0 0 0 0 20 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 2 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 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 34 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 2 0 0 0 0 46 56 1 0 0 0 0 56 57 2 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 59 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 66 14 1 0 0 0 0 32 26 1 0 0 0 0 41 36 1 0 0 0 0 55 48 1 0 0 0 0 1 68 1 0 0 0 0 1 69 1 0 0 0 0 1 70 1 0 0 0 0 4 71 1 0 0 0 0 5 72 1 1 0 0 0 6 73 1 0 0 0 0 6 74 1 0 0 0 0 7 75 1 0 0 0 0 7 76 1 0 0 0 0 9 77 1 0 0 0 0 9 78 1 0 0 0 0 13 79 1 0 0 0 0 14 80 1 6 0 0 0 17 81 1 0 0 0 0 18 82 1 1 0 0 0 19 83 1 0 0 0 0 19 84 1 0 0 0 0 20 85 1 1 0 0 0 21 86 1 0 0 0 0 21 87 1 0 0 0 0 21 88 1 0 0 0 0 22 89 1 0 0 0 0 22 90 1 0 0 0 0 22 91 1 0 0 0 0 25 92 1 0 0 0 0 26 93 1 1 0 0 0 27 94 1 0 0 0 0 27 95 1 0 0 0 0 28 96 1 0 0 0 0 28 97 1 0 0 0 0 29 98 1 1 0 0 0 30 99 1 0 0 0 0 34100 1 6 0 0 0 35101 1 0 0 0 0 35102 1 0 0 0 0 37103 1 0 0 0 0 38104 1 0 0 0 0 39105 1 0 0 0 0 40106 1 0 0 0 0 41107 1 0 0 0 0 45108 1 0 0 0 0 45109 1 0 0 0 0 45110 1 0 0 0 0 46111 1 1 0 0 0 47112 1 0 0 0 0 47113 1 0 0 0 0 49114 1 0 0 0 0 50115 1 0 0 0 0 52116 1 0 0 0 0 55117 1 0 0 0 0 58118 1 0 0 0 0 59119 1 1 0 0 0 60120 1 6 0 0 0 61121 1 0 0 0 0 61122 1 0 0 0 0 61123 1 0 0 0 0 62124 1 0 0 0 0 62125 1 0 0 0 0 62126 1 0 0 0 0 66127 1 1 0 0 0 67128 1 0 0 0 0 67129 1 0 0 0 0 67130 1 0 0 0 0 M END 3D MOL for NP0006053 (Cyanopeptolin 954)RDKit 3D 130133 0 0 0 0 0 0 0 0999 V2000 10.1797 -0.0723 0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8409 -0.4318 1.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7318 -1.3907 1.8842 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6868 0.2857 0.6435 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3700 -0.0148 1.1155 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8091 1.0268 2.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5836 1.2716 3.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9349 1.8099 3.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9669 1.5588 4.0413 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2134 2.5106 2.0884 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4447 -0.3645 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8930 -0.3353 -1.1746 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0878 -0.7267 0.1915 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2555 -1.0461 -0.9184 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0181 -0.2429 -1.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2239 -0.7917 -1.9213 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6119 0.9240 -0.4306 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9803 2.3044 -0.5761 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1389 2.7812 -1.9802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5209 4.1869 -2.1744 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8164 4.5946 -1.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7041 4.3576 -3.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 3.2054 0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5837 4.4152 0.2385 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0311 2.9789 1.0496 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3468 2.6994 0.9162 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0795 3.9689 1.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5956 4.7116 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7925 3.9954 -0.3147 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1528 4.4490 -1.5875 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3593 2.5401 -0.4537 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9637 2.4170 -0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1215 2.0880 -1.2946 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4849 1.7357 -0.6360 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6087 1.7695 0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4417 1.4149 1.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2388 2.3743 2.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0665 2.0622 4.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0957 0.7566 4.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2970 -0.2203 3.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4611 0.1108 2.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4881 0.4074 -1.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6452 0.2409 -1.8909 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6991 -0.7096 -1.3540 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1806 -1.0517 -2.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2443 -1.7066 -0.3771 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8800 -3.0436 -0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3425 -3.0924 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9195 -3.3758 0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2738 -3.4410 1.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1318 -3.2247 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5304 -3.2901 0.1506 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5929 -2.9434 -1.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6757 -2.6694 -2.6064 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.2460 -2.8827 -1.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7388 -1.7977 -0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2165 -0.6834 -0.0588 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8959 -2.8072 -0.8117 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3434 -3.9542 -0.1166 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2156 -5.0791 -1.1201 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3617 -6.3303 -0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5531 -5.4742 -1.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0050 -3.6519 0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2436 -4.3935 1.5078 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8207 -2.7222 0.0185 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8877 -2.5506 -0.8113 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7331 -3.1180 -2.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8382 -0.9711 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1237 0.3209 -0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7103 0.6413 1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8105 1.0492 -0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4520 -0.9505 1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7568 0.7464 2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7168 2.0280 1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9962 1.9728 3.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6803 0.2754 3.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3753 0.6109 4.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3708 2.3290 4.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7637 -0.7391 1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8437 -0.8987 -1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8505 0.8050 0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0422 2.3387 -0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2273 2.5927 -2.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9205 2.1400 -2.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6762 4.9106 -1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1238 3.9837 -0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7218 5.6662 -1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6310 4.4953 -2.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5894 5.4323 -3.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8470 3.8241 -4.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6554 3.9238 -4.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2488 3.0511 2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6699 1.9037 1.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3267 4.6465 1.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8702 3.7238 2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8517 4.7594 -0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9203 5.7472 0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6283 4.1126 0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3497 4.7624 -2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0119 2.3635 -1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1640 2.7710 0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4130 1.0828 -0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2095 3.4317 2.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9092 2.8313 4.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9635 0.4834 5.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3225 -1.2629 3.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6274 -0.6213 1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9308 -0.8253 -3.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9791 -2.1277 -2.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2140 -0.5413 -2.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5235 -1.3434 0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6535 -3.5205 -1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4714 -3.7759 0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2805 -3.5516 1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7011 -3.6660 1.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1039 -3.1256 -0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7969 -2.6596 -2.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5256 -2.7661 -1.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0536 -4.3386 0.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4241 -4.8156 -1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4311 -6.4713 -0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3527 -6.3469 0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1640 -7.2623 -0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8491 -4.7460 -2.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2843 -5.6087 -0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3931 -6.4617 -2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8715 -2.9974 -0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4952 -2.5593 -2.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7568 -2.9362 -2.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9597 -4.1895 -2.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 5 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 18 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 32 33 2 0 31 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 34 42 1 0 42 43 2 0 42 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 47 48 1 0 48 49 2 0 49 50 1 0 50 51 2 0 51 52 1 0 51 53 1 0 53 54 1 0 53 55 2 0 46 56 1 0 56 57 2 0 56 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 60 62 1 0 59 63 1 0 63 64 2 0 63 65 1 0 65 66 1 0 66 67 1 0 66 14 1 0 32 26 1 0 41 36 1 0 55 48 1 0 1 68 1 0 1 69 1 0 1 70 1 0 4 71 1 0 5 72 1 1 6 73 1 0 6 74 1 0 7 75 1 0 7 76 1 0 9 77 1 0 9 78 1 0 13 79 1 0 14 80 1 6 17 81 1 0 18 82 1 1 19 83 1 0 19 84 1 0 20 85 1 1 21 86 1 0 21 87 1 0 21 88 1 0 22 89 1 0 22 90 1 0 22 91 1 0 25 92 1 0 26 93 1 1 27 94 1 0 27 95 1 0 28 96 1 0 28 97 1 0 29 98 1 1 30 99 1 0 34100 1 6 35101 1 0 35102 1 0 37103 1 0 38104 1 0 39105 1 0 40106 1 0 41107 1 0 45108 1 0 45109 1 0 45110 1 0 46111 1 1 47112 1 0 47113 1 0 49114 1 0 50115 1 0 52116 1 0 55117 1 0 58118 1 0 59119 1 1 60120 1 6 61121 1 0 61122 1 0 61123 1 0 62124 1 0 62125 1 0 62126 1 0 66127 1 1 67128 1 0 67129 1 0 67130 1 0 M END 3D SDF for NP0006053 (Cyanopeptolin 954)Mrv1652307012119023D 130133 0 0 0 0 999 V2000 10.1797 -0.0723 0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8409 -0.4318 1.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7318 -1.3907 1.8842 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6868 0.2857 0.6435 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3700 -0.0148 1.1155 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8091 1.0268 2.0047 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5836 1.2716 3.2559 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9349 1.8099 3.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9669 1.5588 4.0413 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2134 2.5106 2.0884 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4447 -0.3645 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8930 -0.3353 -1.1746 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0878 -0.7267 0.1915 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2555 -1.0461 -0.9184 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0181 -0.2429 -1.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2239 -0.7917 -1.9213 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6119 0.9240 -0.4306 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9803 2.3044 -0.5761 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1389 2.7812 -1.9802 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5209 4.1869 -2.1744 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8164 4.5946 -1.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7041 4.3576 -3.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 3.2054 0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5837 4.4152 0.2385 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0311 2.9789 1.0496 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3468 2.6994 0.9162 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0795 3.9689 1.4315 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5956 4.7116 0.2281 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7925 3.9954 -0.3147 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1528 4.4490 -1.5875 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3593 2.5401 -0.4537 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9637 2.4170 -0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1215 2.0880 -1.2946 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4849 1.7357 -0.6360 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6087 1.7695 0.3458 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4417 1.4149 1.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2388 2.3743 2.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0665 2.0622 4.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0957 0.7566 4.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2970 -0.2203 3.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4611 0.1108 2.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4881 0.4074 -1.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6452 0.2409 -1.8909 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6991 -0.7096 -1.3540 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1806 -1.0517 -2.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2443 -1.7066 -0.3771 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8800 -3.0436 -0.5487 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3425 -3.0924 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9195 -3.3758 0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2738 -3.4410 1.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1318 -3.2247 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5304 -3.2901 0.1506 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5929 -2.9434 -1.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6757 -2.6694 -2.6064 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.2460 -2.8827 -1.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7388 -1.7977 -0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2165 -0.6834 -0.0588 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8959 -2.8072 -0.8117 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3434 -3.9542 -0.1166 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2156 -5.0791 -1.1201 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3617 -6.3303 -0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5531 -5.4742 -1.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0050 -3.6519 0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2436 -4.3935 1.5078 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8207 -2.7222 0.0185 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8877 -2.5506 -0.8113 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7331 -3.1180 -2.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8382 -0.9711 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1237 0.3209 -0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7103 0.6413 1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8105 1.0492 -0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4520 -0.9505 1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7568 0.7464 2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7168 2.0280 1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9962 1.9728 3.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6803 0.2754 3.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3753 0.6109 4.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3708 2.3290 4.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7637 -0.7391 1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8437 -0.8987 -1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8505 0.8050 0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0422 2.3387 -0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2273 2.5927 -2.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9205 2.1400 -2.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6762 4.9106 -1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1238 3.9837 -0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7218 5.6662 -1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6310 4.4953 -2.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5894 5.4323 -3.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8470 3.8241 -4.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6554 3.9238 -4.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2488 3.0511 2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6699 1.9037 1.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3267 4.6465 1.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8702 3.7238 2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8517 4.7594 -0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9203 5.7472 0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6283 4.1126 0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3497 4.7624 -2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0119 2.3635 -1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1640 2.7710 0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4130 1.0828 -0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2095 3.4317 2.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9092 2.8313 4.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9635 0.4834 5.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3225 -1.2629 3.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6274 -0.6213 1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9308 -0.8253 -3.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9791 -2.1277 -2.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2140 -0.5413 -2.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5235 -1.3434 0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6535 -3.5205 -1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4714 -3.7759 0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2805 -3.5516 1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7011 -3.6660 1.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1039 -3.1256 -0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7969 -2.6596 -2.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5256 -2.7661 -1.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0536 -4.3386 0.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4241 -4.8156 -1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4311 -6.4713 -0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3527 -6.3469 0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1640 -7.2623 -0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8491 -4.7460 -2.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2843 -5.6087 -0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3931 -6.4617 -2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8715 -2.9974 -0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4952 -2.5593 -2.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7568 -2.9362 -2.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9597 -4.1895 -2.1682 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 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 11 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 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 20 21 1 0 0 0 0 20 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 2 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 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 34 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 2 0 0 0 0 46 56 1 0 0 0 0 56 57 2 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 59 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 66 14 1 0 0 0 0 32 26 1 0 0 0 0 41 36 1 0 0 0 0 55 48 1 0 0 0 0 1 68 1 0 0 0 0 1 69 1 0 0 0 0 1 70 1 0 0 0 0 4 71 1 0 0 0 0 5 72 1 1 0 0 0 6 73 1 0 0 0 0 6 74 1 0 0 0 0 7 75 1 0 0 0 0 7 76 1 0 0 0 0 9 77 1 0 0 0 0 9 78 1 0 0 0 0 13 79 1 0 0 0 0 14 80 1 6 0 0 0 17 81 1 0 0 0 0 18 82 1 1 0 0 0 19 83 1 0 0 0 0 19 84 1 0 0 0 0 20 85 1 1 0 0 0 21 86 1 0 0 0 0 21 87 1 0 0 0 0 21 88 1 0 0 0 0 22 89 1 0 0 0 0 22 90 1 0 0 0 0 22 91 1 0 0 0 0 25 92 1 0 0 0 0 26 93 1 1 0 0 0 27 94 1 0 0 0 0 27 95 1 0 0 0 0 28 96 1 0 0 0 0 28 97 1 0 0 0 0 29 98 1 1 0 0 0 30 99 1 0 0 0 0 34100 1 6 0 0 0 35101 1 0 0 0 0 35102 1 0 0 0 0 37103 1 0 0 0 0 38104 1 0 0 0 0 39105 1 0 0 0 0 40106 1 0 0 0 0 41107 1 0 0 0 0 45108 1 0 0 0 0 45109 1 0 0 0 0 45110 1 0 0 0 0 46111 1 1 0 0 0 47112 1 0 0 0 0 47113 1 0 0 0 0 49114 1 0 0 0 0 50115 1 0 0 0 0 52116 1 0 0 0 0 55117 1 0 0 0 0 58118 1 0 0 0 0 59119 1 1 0 0 0 60120 1 6 0 0 0 61121 1 0 0 0 0 61122 1 0 0 0 0 61123 1 0 0 0 0 62124 1 0 0 0 0 62125 1 0 0 0 0 62126 1 0 0 0 0 66127 1 1 0 0 0 67128 1 0 0 0 0 67129 1 0 0 0 0 67130 1 0 0 0 0 M END > <DATABASE_ID> NP0006053 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C([H])=C(C([H])=C1Cl)C([H])([H])[C@]1([H])N(C(=O)[C@]([H])(N2C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])[C@@]([H])(OC(=O)[C@@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C46H63ClN8O12/c1-23(2)19-32-41(61)50-31-15-18-37(59)55(44(31)64)34(21-27-11-9-8-10-12-27)45(65)54(7)33(22-28-13-16-35(57)29(47)20-28)42(62)52-38(24(3)4)46(66)67-25(5)39(43(63)51-32)53-40(60)30(49-26(6)56)14-17-36(48)58/h8-13,16,20,23-25,30-34,37-39,57,59H,14-15,17-19,21-22H2,1-7H3,(H2,48,58)(H,49,56)(H,50,61)(H,51,63)(H,52,62)(H,53,60)/t25-,30-,31-,32-,33-,34+,37+,38-,39-/m0/s1 > <INCHI_KEY> JECPFNPTJNKMMN-ZMFSYKMZSA-N > <FORMULA> C46H63ClN8O12 > <MOLECULAR_WEIGHT> 955.5 > <EXACT_MASS> 954.4253972 > <JCHEM_ACCEPTOR_COUNT> 11 > <JCHEM_ATOM_COUNT> 130 > <JCHEM_AVERAGE_POLARIZABILITY> 98.57792724352257 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 8 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-N-[(5S,8S,11S,12S,15S,18S,21R)-2-benzyl-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-acetamidopentanediamide > <ALOGPS_LOGP> 2.04 > <JCHEM_LOGP> 0.5532178716666661 > <ALOGPS_LOGS> -4.51 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.441445050454982 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.938955172939972 > <JCHEM_PKA_STRONGEST_BASIC> -3.4623781133400087 > <JCHEM_POLAR_SURFACE_AREA> 295.96999999999997 > <JCHEM_REFRACTIVITY> 241.2274 > <JCHEM_ROTATABLE_BOND_COUNT> 13 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.92e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-N-[(5S,8S,11S,12S,15S,18S,21R)-2-benzyl-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-8-isopropyl-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-acetamidopentanediamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0006053 (Cyanopeptolin 954)RDKit 3D 130133 0 0 0 0 0 0 0 0999 V2000 10.1797 -0.0723 0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8409 -0.4318 1.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7318 -1.3907 1.8842 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6868 0.2857 0.6435 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3700 -0.0148 1.1155 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8091 1.0268 2.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5836 1.2716 3.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9349 1.8099 3.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9669 1.5588 4.0413 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2134 2.5106 2.0884 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4447 -0.3645 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8930 -0.3353 -1.1746 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0878 -0.7267 0.1915 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2555 -1.0461 -0.9184 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0181 -0.2429 -1.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2239 -0.7917 -1.9213 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6119 0.9240 -0.4306 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9803 2.3044 -0.5761 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1389 2.7812 -1.9802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5209 4.1869 -2.1744 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8164 4.5946 -1.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7041 4.3576 -3.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 3.2054 0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5837 4.4152 0.2385 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0311 2.9789 1.0496 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3468 2.6994 0.9162 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0795 3.9689 1.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5956 4.7116 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7925 3.9954 -0.3147 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1528 4.4490 -1.5875 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3593 2.5401 -0.4537 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9637 2.4170 -0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1215 2.0880 -1.2946 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4849 1.7357 -0.6360 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6087 1.7695 0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4417 1.4149 1.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2388 2.3743 2.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0665 2.0622 4.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0957 0.7566 4.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2970 -0.2203 3.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4611 0.1108 2.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4881 0.4074 -1.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6452 0.2409 -1.8909 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6991 -0.7096 -1.3540 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1806 -1.0517 -2.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2443 -1.7066 -0.3771 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8800 -3.0436 -0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3425 -3.0924 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9195 -3.3758 0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2738 -3.4410 1.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1318 -3.2247 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5304 -3.2901 0.1506 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5929 -2.9434 -1.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6757 -2.6694 -2.6064 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.2460 -2.8827 -1.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7388 -1.7977 -0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2165 -0.6834 -0.0588 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8959 -2.8072 -0.8117 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3434 -3.9542 -0.1166 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2156 -5.0791 -1.1201 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3617 -6.3303 -0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5531 -5.4742 -1.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0050 -3.6519 0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2436 -4.3935 1.5078 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8207 -2.7222 0.0185 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8877 -2.5506 -0.8113 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7331 -3.1180 -2.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8382 -0.9711 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1237 0.3209 -0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7103 0.6413 1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8105 1.0492 -0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4520 -0.9505 1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7568 0.7464 2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7168 2.0280 1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9962 1.9728 3.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6803 0.2754 3.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3753 0.6109 4.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3708 2.3290 4.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7637 -0.7391 1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8437 -0.8987 -1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8505 0.8050 0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0422 2.3387 -0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2273 2.5927 -2.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9205 2.1400 -2.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6762 4.9106 -1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1238 3.9837 -0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7218 5.6662 -1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6310 4.4953 -2.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5894 5.4323 -3.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8470 3.8241 -4.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6554 3.9238 -4.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2488 3.0511 2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6699 1.9037 1.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3267 4.6465 1.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8702 3.7238 2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8517 4.7594 -0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9203 5.7472 0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6283 4.1126 0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3497 4.7624 -2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0119 2.3635 -1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1640 2.7710 0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4130 1.0828 -0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2095 3.4317 2.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9092 2.8313 4.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9635 0.4834 5.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3225 -1.2629 3.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6274 -0.6213 1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9308 -0.8253 -3.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9791 -2.1277 -2.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2140 -0.5413 -2.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5235 -1.3434 0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6535 -3.5205 -1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4714 -3.7759 0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2805 -3.5516 1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7011 -3.6660 1.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1039 -3.1256 -0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7969 -2.6596 -2.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5256 -2.7661 -1.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0536 -4.3386 0.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4241 -4.8156 -1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4311 -6.4713 -0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3527 -6.3469 0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1640 -7.2623 -0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8491 -4.7460 -2.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2843 -5.6087 -0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3931 -6.4617 -2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8715 -2.9974 -0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4952 -2.5593 -2.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7568 -2.9362 -2.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9597 -4.1895 -2.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 5 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 18 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 32 33 2 0 31 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 34 42 1 0 42 43 2 0 42 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 47 48 1 0 48 49 2 0 49 50 1 0 50 51 2 0 51 52 1 0 51 53 1 0 53 54 1 0 53 55 2 0 46 56 1 0 56 57 2 0 56 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 60 62 1 0 59 63 1 0 63 64 2 0 63 65 1 0 65 66 1 0 66 67 1 0 66 14 1 0 32 26 1 0 41 36 1 0 55 48 1 0 1 68 1 0 1 69 1 0 1 70 1 0 4 71 1 0 5 72 1 1 6 73 1 0 6 74 1 0 7 75 1 0 7 76 1 0 9 77 1 0 9 78 1 0 13 79 1 0 14 80 1 6 17 81 1 0 18 82 1 1 19 83 1 0 19 84 1 0 20 85 1 1 21 86 1 0 21 87 1 0 21 88 1 0 22 89 1 0 22 90 1 0 22 91 1 0 25 92 1 0 26 93 1 1 27 94 1 0 27 95 1 0 28 96 1 0 28 97 1 0 29 98 1 1 30 99 1 0 34100 1 6 35101 1 0 35102 1 0 37103 1 0 38104 1 0 39105 1 0 40106 1 0 41107 1 0 45108 1 0 45109 1 0 45110 1 0 46111 1 1 47112 1 0 47113 1 0 49114 1 0 50115 1 0 52116 1 0 55117 1 0 58118 1 0 59119 1 1 60120 1 6 61121 1 0 61122 1 0 61123 1 0 62124 1 0 62125 1 0 62126 1 0 66127 1 1 67128 1 0 67129 1 0 67130 1 0 M END PDB for NP0006053 (Cyanopeptolin 954)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 10.180 -0.072 0.529 0.00 0.00 C+0 HETATM 2 C UNK 0 8.841 -0.432 1.056 0.00 0.00 C+0 HETATM 3 O UNK 0 8.732 -1.391 1.884 0.00 0.00 O+0 HETATM 4 N UNK 0 7.687 0.286 0.644 0.00 0.00 N+0 HETATM 5 C UNK 0 6.370 -0.015 1.115 0.00 0.00 C+0 HETATM 6 C UNK 0 5.809 1.027 2.005 0.00 0.00 C+0 HETATM 7 C UNK 0 6.584 1.272 3.256 0.00 0.00 C+0 HETATM 8 C UNK 0 7.935 1.810 3.084 0.00 0.00 C+0 HETATM 9 N UNK 0 8.967 1.559 4.041 0.00 0.00 N+0 HETATM 10 O UNK 0 8.213 2.511 2.088 0.00 0.00 O+0 HETATM 11 C UNK 0 5.445 -0.365 -0.005 0.00 0.00 C+0 HETATM 12 O UNK 0 5.893 -0.335 -1.175 0.00 0.00 O+0 HETATM 13 N UNK 0 4.088 -0.727 0.192 0.00 0.00 N+0 HETATM 14 C UNK 0 3.256 -1.046 -0.918 0.00 0.00 C+0 HETATM 15 C UNK 0 2.018 -0.243 -1.053 0.00 0.00 C+0 HETATM 16 O UNK 0 1.224 -0.792 -1.921 0.00 0.00 O+0 HETATM 17 N UNK 0 1.612 0.924 -0.431 0.00 0.00 N+0 HETATM 18 C UNK 0 1.980 2.304 -0.576 0.00 0.00 C+0 HETATM 19 C UNK 0 2.139 2.781 -1.980 0.00 0.00 C+0 HETATM 20 C UNK 0 2.521 4.187 -2.174 0.00 0.00 C+0 HETATM 21 C UNK 0 3.816 4.595 -1.567 0.00 0.00 C+0 HETATM 22 C UNK 0 2.704 4.358 -3.705 0.00 0.00 C+0 HETATM 23 C UNK 0 1.139 3.205 0.274 0.00 0.00 C+0 HETATM 24 O UNK 0 1.584 4.415 0.239 0.00 0.00 O+0 HETATM 25 N UNK 0 0.031 2.979 1.050 0.00 0.00 N+0 HETATM 26 C UNK 0 -1.347 2.699 0.916 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.079 3.969 1.432 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.596 4.712 0.228 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.793 3.995 -0.315 0.00 0.00 C+0 HETATM 30 O UNK 0 -4.153 4.449 -1.587 0.00 0.00 O+0 HETATM 31 N UNK 0 -3.359 2.540 -0.454 0.00 0.00 N+0 HETATM 32 C UNK 0 -1.964 2.417 -0.377 0.00 0.00 C+0 HETATM 33 O UNK 0 -1.121 2.088 -1.295 0.00 0.00 O+0 HETATM 34 C UNK 0 -4.485 1.736 -0.636 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.609 1.770 0.346 0.00 0.00 C+0 HETATM 36 C UNK 0 -5.442 1.415 1.723 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.239 2.374 2.685 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.066 2.062 4.038 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.096 0.757 4.457 0.00 0.00 C+0 HETATM 40 C UNK 0 -5.297 -0.220 3.519 0.00 0.00 C+0 HETATM 41 C UNK 0 -5.461 0.111 2.214 0.00 0.00 C+0 HETATM 42 C UNK 0 -4.488 0.407 -1.240 0.00 0.00 C+0 HETATM 43 O UNK 0 -5.645 0.241 -1.891 0.00 0.00 O+0 HETATM 44 N UNK 0 -3.699 -0.710 -1.354 0.00 0.00 N+0 HETATM 45 C UNK 0 -3.181 -1.052 -2.712 0.00 0.00 C+0 HETATM 46 C UNK 0 -3.244 -1.707 -0.377 0.00 0.00 C+0 HETATM 47 C UNK 0 -3.880 -3.044 -0.549 0.00 0.00 C+0 HETATM 48 C UNK 0 -5.343 -3.092 -0.408 0.00 0.00 C+0 HETATM 49 C UNK 0 -5.920 -3.376 0.829 0.00 0.00 C+0 HETATM 50 C UNK 0 -7.274 -3.441 1.016 0.00 0.00 C+0 HETATM 51 C UNK 0 -8.132 -3.225 -0.033 0.00 0.00 C+0 HETATM 52 O UNK 0 -9.530 -3.290 0.151 0.00 0.00 O+0 HETATM 53 C UNK 0 -7.593 -2.943 -1.265 0.00 0.00 C+0 HETATM 54 Cl UNK 0 -8.676 -2.669 -2.606 0.00 0.00 Cl+0 HETATM 55 C UNK 0 -6.246 -2.883 -1.432 0.00 0.00 C+0 HETATM 56 C UNK 0 -1.739 -1.798 -0.438 0.00 0.00 C+0 HETATM 57 O UNK 0 -1.216 -0.683 -0.059 0.00 0.00 O+0 HETATM 58 N UNK 0 -0.896 -2.807 -0.812 0.00 0.00 N+0 HETATM 59 C UNK 0 -0.343 -3.954 -0.117 0.00 0.00 C+0 HETATM 60 C UNK 0 -0.216 -5.079 -1.120 0.00 0.00 C+0 HETATM 61 C UNK 0 0.362 -6.330 -0.501 0.00 0.00 C+0 HETATM 62 C UNK 0 -1.553 -5.474 -1.702 0.00 0.00 C+0 HETATM 63 C UNK 0 1.005 -3.652 0.495 0.00 0.00 C+0 HETATM 64 O UNK 0 1.244 -4.394 1.508 0.00 0.00 O+0 HETATM 65 O UNK 0 1.821 -2.722 0.019 0.00 0.00 O+0 HETATM 66 C UNK 0 2.888 -2.551 -0.811 0.00 0.00 C+0 HETATM 67 C UNK 0 2.733 -3.118 -2.220 0.00 0.00 C+0 HETATM 68 H UNK 0 10.838 -0.971 0.507 0.00 0.00 H+0 HETATM 69 H UNK 0 10.124 0.321 -0.501 0.00 0.00 H+0 HETATM 70 H UNK 0 10.710 0.641 1.214 0.00 0.00 H+0 HETATM 71 H UNK 0 7.811 1.049 -0.053 0.00 0.00 H+0 HETATM 72 H UNK 0 6.452 -0.951 1.729 0.00 0.00 H+0 HETATM 73 H UNK 0 4.757 0.746 2.296 0.00 0.00 H+0 HETATM 74 H UNK 0 5.717 2.028 1.474 0.00 0.00 H+0 HETATM 75 H UNK 0 5.996 1.973 3.919 0.00 0.00 H+0 HETATM 76 H UNK 0 6.680 0.275 3.777 0.00 0.00 H+0 HETATM 77 H UNK 0 9.375 0.611 4.194 0.00 0.00 H+0 HETATM 78 H UNK 0 9.371 2.329 4.647 0.00 0.00 H+0 HETATM 79 H UNK 0 3.764 -0.739 1.191 0.00 0.00 H+0 HETATM 80 H UNK 0 3.844 -0.899 -1.868 0.00 0.00 H+0 HETATM 81 H UNK 0 0.851 0.805 0.326 0.00 0.00 H+0 HETATM 82 H UNK 0 3.042 2.339 -0.150 0.00 0.00 H+0 HETATM 83 H UNK 0 1.227 2.593 -2.618 0.00 0.00 H+0 HETATM 84 H UNK 0 2.921 2.140 -2.446 0.00 0.00 H+0 HETATM 85 H UNK 0 1.676 4.911 -1.976 0.00 0.00 H+0 HETATM 86 H UNK 0 4.124 3.984 -0.697 0.00 0.00 H+0 HETATM 87 H UNK 0 3.722 5.666 -1.240 0.00 0.00 H+0 HETATM 88 H UNK 0 4.631 4.495 -2.303 0.00 0.00 H+0 HETATM 89 H UNK 0 2.589 5.432 -3.976 0.00 0.00 H+0 HETATM 90 H UNK 0 1.847 3.824 -4.188 0.00 0.00 H+0 HETATM 91 H UNK 0 3.655 3.924 -4.027 0.00 0.00 H+0 HETATM 92 H UNK 0 0.249 3.051 2.139 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.670 1.904 1.655 0.00 0.00 H+0 HETATM 94 H UNK 0 -1.327 4.646 1.942 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.870 3.724 2.122 0.00 0.00 H+0 HETATM 96 H UNK 0 -1.852 4.759 -0.594 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.920 5.747 0.495 0.00 0.00 H+0 HETATM 98 H UNK 0 -4.628 4.113 0.330 0.00 0.00 H+0 HETATM 99 H UNK 0 -3.350 4.762 -2.088 0.00 0.00 H+0 HETATM 100 H UNK 0 -5.012 2.364 -1.510 0.00 0.00 H+0 HETATM 101 H UNK 0 -6.164 2.771 0.289 0.00 0.00 H+0 HETATM 102 H UNK 0 -6.413 1.083 -0.068 0.00 0.00 H+0 HETATM 103 H UNK 0 -5.210 3.432 2.465 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.909 2.831 4.779 0.00 0.00 H+0 HETATM 105 H UNK 0 -4.963 0.483 5.511 0.00 0.00 H+0 HETATM 106 H UNK 0 -5.322 -1.263 3.840 0.00 0.00 H+0 HETATM 107 H UNK 0 -5.627 -0.621 1.445 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.931 -0.825 -3.497 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.979 -2.128 -2.825 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.214 -0.541 -2.842 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.523 -1.343 0.630 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.654 -3.521 -1.525 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.471 -3.776 0.210 0.00 0.00 H+0 HETATM 114 H UNK 0 -5.281 -3.552 1.673 0.00 0.00 H+0 HETATM 115 H UNK 0 -7.701 -3.666 1.999 0.00 0.00 H+0 HETATM 116 H UNK 0 -10.104 -3.126 -0.642 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.797 -2.660 -2.401 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.526 -2.766 -1.830 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.054 -4.339 0.655 0.00 0.00 H+0 HETATM 120 H UNK 0 0.424 -4.816 -1.991 0.00 0.00 H+0 HETATM 121 H UNK 0 1.431 -6.471 -0.822 0.00 0.00 H+0 HETATM 122 H UNK 0 0.353 -6.347 0.586 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.164 -7.262 -0.852 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.849 -4.746 -2.489 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.284 -5.609 -0.898 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.393 -6.462 -2.196 0.00 0.00 H+0 HETATM 127 H UNK 0 3.872 -2.997 -0.470 0.00 0.00 H+0 HETATM 128 H UNK 0 3.495 -2.559 -2.839 0.00 0.00 H+0 HETATM 129 H UNK 0 1.757 -2.936 -2.663 0.00 0.00 H+0 HETATM 130 H UNK 0 2.960 -4.189 -2.168 0.00 0.00 H+0 CONECT 1 2 68 69 70 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 71 CONECT 5 4 6 11 72 CONECT 6 5 7 73 74 CONECT 7 6 8 75 76 CONECT 8 7 9 10 CONECT 9 8 77 78 CONECT 10 8 CONECT 11 5 12 13 CONECT 12 11 CONECT 13 11 14 79 CONECT 14 13 15 66 80 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 81 CONECT 18 17 19 23 82 CONECT 19 18 20 83 84 CONECT 20 19 21 22 85 CONECT 21 20 86 87 88 CONECT 22 20 89 90 91 CONECT 23 18 24 25 CONECT 24 23 CONECT 25 23 26 92 CONECT 26 25 27 32 93 CONECT 27 26 28 94 95 CONECT 28 27 29 96 97 CONECT 29 28 30 31 98 CONECT 30 29 99 CONECT 31 29 32 34 CONECT 32 31 33 26 CONECT 33 32 CONECT 34 31 35 42 100 CONECT 35 34 36 101 102 CONECT 36 35 37 41 CONECT 37 36 38 103 CONECT 38 37 39 104 CONECT 39 38 40 105 CONECT 40 39 41 106 CONECT 41 40 36 107 CONECT 42 34 43 44 CONECT 43 42 CONECT 44 42 45 46 CONECT 45 44 108 109 110 CONECT 46 44 47 56 111 CONECT 47 46 48 112 113 CONECT 48 47 49 55 CONECT 49 48 50 114 CONECT 50 49 51 115 CONECT 51 50 52 53 CONECT 52 51 116 CONECT 53 51 54 55 CONECT 54 53 CONECT 55 53 48 117 CONECT 56 46 57 58 CONECT 57 56 CONECT 58 56 59 118 CONECT 59 58 60 63 119 CONECT 60 59 61 62 120 CONECT 61 60 121 122 123 CONECT 62 60 124 125 126 CONECT 63 59 64 65 CONECT 64 63 CONECT 65 63 66 CONECT 66 65 67 14 127 CONECT 67 66 128 129 130 CONECT 68 1 CONECT 69 1 CONECT 70 1 CONECT 71 4 CONECT 72 5 CONECT 73 6 CONECT 74 6 CONECT 75 7 CONECT 76 7 CONECT 77 9 CONECT 78 9 CONECT 79 13 CONECT 80 14 CONECT 81 17 CONECT 82 18 CONECT 83 19 CONECT 84 19 CONECT 85 20 CONECT 86 21 CONECT 87 21 CONECT 88 21 CONECT 89 22 CONECT 90 22 CONECT 91 22 CONECT 92 25 CONECT 93 26 CONECT 94 27 CONECT 95 27 CONECT 96 28 CONECT 97 28 CONECT 98 29 CONECT 99 30 CONECT 100 34 CONECT 101 35 CONECT 102 35 CONECT 103 37 CONECT 104 38 CONECT 105 39 CONECT 106 40 CONECT 107 41 CONECT 108 45 CONECT 109 45 CONECT 110 45 CONECT 111 46 CONECT 112 47 CONECT 113 47 CONECT 114 49 CONECT 115 50 CONECT 116 52 CONECT 117 55 CONECT 118 58 CONECT 119 59 CONECT 120 60 CONECT 121 61 CONECT 122 61 CONECT 123 61 CONECT 124 62 CONECT 125 62 CONECT 126 62 CONECT 127 66 CONECT 128 67 CONECT 129 67 CONECT 130 67 MASTER 0 0 0 0 0 0 0 0 130 0 266 0 END SMILES for NP0006053 (Cyanopeptolin 954)[H]OC1=C([H])C([H])=C(C([H])=C1Cl)C([H])([H])[C@]1([H])N(C(=O)[C@]([H])(N2C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])[C@@]([H])(OC(=O)[C@@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H] INCHI for NP0006053 (Cyanopeptolin 954)InChI=1S/C46H63ClN8O12/c1-23(2)19-32-41(61)50-31-15-18-37(59)55(44(31)64)34(21-27-11-9-8-10-12-27)45(65)54(7)33(22-28-13-16-35(57)29(47)20-28)42(62)52-38(24(3)4)46(66)67-25(5)39(43(63)51-32)53-40(60)30(49-26(6)56)14-17-36(48)58/h8-13,16,20,23-25,30-34,37-39,57,59H,14-15,17-19,21-22H2,1-7H3,(H2,48,58)(H,49,56)(H,50,61)(H,51,63)(H,52,62)(H,53,60)/t25-,30-,31-,32-,33-,34+,37+,38-,39-/m0/s1 3D Structure for NP0006053 (Cyanopeptolin 954) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C46H63ClN8O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 955.5000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 954.42540 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S)-N-[(5S,8S,11S,12S,15S,18S,21R)-2-benzyl-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-acetamidopentanediamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S)-N-[(5S,8S,11S,12S,15S,18S,21R)-2-benzyl-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-8-isopropyl-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-acetamidopentanediamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(C)=O)[C@H](C)OC(=O)[C@@H](NC(=O)[C@H](CC2=CC(Cl)=C(O)C=C2)N(C)C(=O)[C@@H](CC2=CC=CC=C2)N2[C@H](O)CC[C@H](NC1=O)C2=O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C46H63ClN8O12/c1-23(2)19-32-41(61)50-31-15-18-37(59)55(44(31)64)34(21-27-11-9-8-10-12-27)45(65)54(7)33(22-28-13-16-35(57)29(47)20-28)42(62)52-38(24(3)4)46(66)67-25(5)39(43(63)51-32)53-40(60)30(49-26(6)56)14-17-36(48)58/h8-13,16,20,23-25,30-34,37-39,57,59H,14-15,17-19,21-22H2,1-7H3,(H2,48,58)(H,49,56)(H,50,61)(H,51,63)(H,52,62)(H,53,60)/t25-,30-,31-,32-,33-,34+,37+,38-,39-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | JECPFNPTJNKMMN-ZMFSYKMZSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Peptidomimetics | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Depsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Cyclic depsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA011230 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | C00042428 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78440275 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139586215 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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