Showing NP-Card for Pseudacyclin C (NP0009248)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 06:39:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:02:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0009248 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Pseudacyclin C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Pseudacyclin C is found in Pseudallescheria. It was first documented in 2010 (PMID: 20509707). Based on a literature review very few articles have been published on Pseudacyclin C. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0009248 (Pseudacyclin C)Mrv1652307012120313D 117119 0 0 0 0 999 V2000 -1.4514 -6.8286 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2962 -5.3518 -0.1125 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3643 -4.6252 0.6383 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7430 -5.0556 0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1747 -3.0799 0.4691 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1988 -2.3871 1.1928 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6663 -1.0808 1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2670 -0.4071 2.2785 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5003 -0.2725 0.3384 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9879 -0.6374 0.4496 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2901 -2.0471 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6470 -0.1173 1.6704 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1307 -0.5635 2.9836 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1328 -0.1834 -1.0505 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1887 0.6274 -1.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4729 0.1034 -2.5730 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9077 2.0570 -1.3837 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1764 2.8634 -1.2067 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1416 3.8537 -2.3562 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3676 3.0247 -3.3639 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2084 2.6859 -2.4948 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8293 2.8695 -2.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3124 2.2689 -3.6584 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1375 3.6182 -1.8434 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3479 4.1974 -0.5449 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8411 4.9140 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6703 4.2125 0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7840 4.7878 1.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0785 6.1028 1.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2618 6.8304 0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1569 6.2094 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4635 3.0859 -1.7575 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9870 1.8092 -1.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7498 1.6183 -3.0263 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8032 0.5698 -1.1771 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0071 0.4904 -0.3045 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9941 -0.4926 -0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8179 -1.2710 -1.5127 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2428 -0.6129 0.3096 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6378 -2.0214 0.4772 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8865 -2.5668 -0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9100 -2.2367 1.1981 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0093 -1.7779 2.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0938 0.1776 1.4834 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1938 -0.2253 2.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7965 1.4174 1.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7247 1.9584 0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6259 2.0637 2.7396 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6446 0.5427 -0.2713 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0011 -0.8486 -0.1940 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0636 -1.5949 -1.4655 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9867 -2.5315 -1.7447 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1165 -2.8872 -0.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1851 -3.0509 -1.6877 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2185 -7.3134 -0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8293 -6.9719 1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4944 -7.3699 0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3728 -5.2213 -1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3192 -5.0501 0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1961 -4.7813 1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3734 -4.1732 0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7936 -5.7275 -0.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1562 -5.6648 1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1399 -2.9588 0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7056 -3.0585 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4444 0.8103 0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4450 -0.0292 -0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1618 -2.7626 0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6559 -2.3738 -0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3432 -2.0841 -0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7734 -0.2236 1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5220 1.0113 1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5807 0.2454 3.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6220 -1.5425 3.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0385 -0.7268 3.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6830 -0.8324 -1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3801 2.0891 -0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0448 2.2116 -1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2398 3.3690 -0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5599 4.7289 -2.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1553 4.1365 -2.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9751 2.0810 -3.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1246 3.5070 -4.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2889 4.5822 -2.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 3.4621 0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1144 4.9690 -0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4774 3.1594 1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4382 4.2481 2.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9410 6.6305 1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4733 7.8613 0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5142 6.7755 -0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1967 3.8335 -1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8567 -0.2838 -1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1225 1.1592 0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0155 -0.0888 -0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7854 -2.5947 0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0741 -1.7548 -1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0322 -3.1924 -1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7763 -3.2545 -0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7971 -1.8109 0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1843 -3.3442 1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1728 -2.1415 3.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9337 -2.2838 3.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1421 -0.7173 2.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7606 -0.2451 3.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8537 -1.2593 2.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3516 0.4785 2.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6882 1.4119 0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9224 3.0270 0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2948 1.9286 -0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1625 1.2539 -0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9313 0.7778 0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5480 -1.3670 0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0529 -0.7387 0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0809 -2.0966 -1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0509 -0.8789 -2.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8871 -3.0357 -2.6924 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 3 5 1 0 0 0 0 5 6 1 0 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 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 9 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 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 24 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 39 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 46 48 2 0 0 0 0 35 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 53 5 1 0 0 0 0 21 17 1 0 0 0 0 31 26 1 0 0 0 0 1 55 1 0 0 0 0 1 56 1 0 0 0 0 1 57 1 0 0 0 0 2 58 1 0 0 0 0 2 59 1 0 0 0 0 3 60 1 1 0 0 0 4 61 1 0 0 0 0 4 62 1 0 0 0 0 4 63 1 0 0 0 0 5 64 1 1 0 0 0 6 65 1 0 0 0 0 9 66 1 1 0 0 0 10 67 1 6 0 0 0 11 68 1 0 0 0 0 11 69 1 0 0 0 0 11 70 1 0 0 0 0 12 71 1 0 0 0 0 12 72 1 0 0 0 0 13 73 1 0 0 0 0 13 74 1 0 0 0 0 13 75 1 0 0 0 0 14 76 1 0 0 0 0 17 77 1 1 0 0 0 18 78 1 0 0 0 0 18 79 1 0 0 0 0 19 80 1 0 0 0 0 19 81 1 0 0 0 0 20 82 1 0 0 0 0 20 83 1 0 0 0 0 24 84 1 6 0 0 0 25 85 1 0 0 0 0 25 86 1 0 0 0 0 27 87 1 0 0 0 0 28 88 1 0 0 0 0 29 89 1 0 0 0 0 30 90 1 0 0 0 0 31 91 1 0 0 0 0 32 92 1 0 0 0 0 35 93 1 6 0 0 0 36 94 1 0 0 0 0 39 95 1 6 0 0 0 40 96 1 1 0 0 0 41 97 1 0 0 0 0 41 98 1 0 0 0 0 41 99 1 0 0 0 0 42100 1 0 0 0 0 42101 1 0 0 0 0 43102 1 0 0 0 0 43103 1 0 0 0 0 43104 1 0 0 0 0 45105 1 0 0 0 0 45106 1 0 0 0 0 45107 1 0 0 0 0 47108 1 0 0 0 0 47109 1 0 0 0 0 47110 1 0 0 0 0 49111 1 0 0 0 0 49112 1 0 0 0 0 50113 1 0 0 0 0 50114 1 0 0 0 0 51115 1 0 0 0 0 51116 1 0 0 0 0 52117 1 0 0 0 0 M END 3D MOL for NP0009248 (Pseudacyclin C)RDKit 3D 117119 0 0 0 0 0 0 0 0999 V2000 -1.4514 -6.8286 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2962 -5.3518 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3643 -4.6252 0.6383 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7430 -5.0556 0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1747 -3.0799 0.4691 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1988 -2.3871 1.1928 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6663 -1.0808 1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2670 -0.4071 2.2785 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5003 -0.2725 0.3384 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9879 -0.6374 0.4496 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2901 -2.0471 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6470 -0.1173 1.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1307 -0.5635 2.9836 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1328 -0.1834 -1.0505 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1887 0.6274 -1.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4729 0.1034 -2.5730 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9077 2.0570 -1.3837 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1764 2.8634 -1.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1416 3.8537 -2.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3676 3.0247 -3.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2084 2.6859 -2.4948 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8293 2.8695 -2.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3124 2.2689 -3.6584 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1375 3.6182 -1.8434 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3479 4.1974 -0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8411 4.9140 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6703 4.2125 0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7840 4.7878 1.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0785 6.1028 1.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2618 6.8304 0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1569 6.2094 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4635 3.0859 -1.7575 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9870 1.8092 -1.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7498 1.6183 -3.0263 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8032 0.5698 -1.1771 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0071 0.4904 -0.3045 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9941 -0.4926 -0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8179 -1.2710 -1.5127 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2428 -0.6129 0.3096 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6378 -2.0214 0.4772 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8865 -2.5668 -0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9100 -2.2367 1.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0093 -1.7779 2.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0938 0.1776 1.4834 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1938 -0.2253 2.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7965 1.4174 1.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7247 1.9584 0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6259 2.0637 2.7396 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6446 0.5427 -0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0011 -0.8486 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0636 -1.5949 -1.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9867 -2.5315 -1.7447 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1165 -2.8872 -0.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1851 -3.0509 -1.6877 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2185 -7.3134 -0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8293 -6.9719 1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4944 -7.3699 0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3728 -5.2213 -1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3192 -5.0501 0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1961 -4.7813 1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3734 -4.1732 0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7936 -5.7275 -0.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1562 -5.6648 1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1399 -2.9588 0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7056 -3.0585 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4444 0.8103 0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4450 -0.0292 -0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1618 -2.7626 0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6559 -2.3738 -0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3432 -2.0841 -0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7734 -0.2236 1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5220 1.0113 1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5807 0.2454 3.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6220 -1.5425 3.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0385 -0.7268 3.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6830 -0.8324 -1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3801 2.0891 -0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0448 2.2116 -1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2398 3.3690 -0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5599 4.7289 -2.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1553 4.1365 -2.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9751 2.0810 -3.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1246 3.5070 -4.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2889 4.5822 -2.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 3.4621 0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1144 4.9690 -0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4774 3.1594 1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4382 4.2481 2.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9410 6.6305 1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4733 7.8613 0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5142 6.7755 -0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1967 3.8335 -1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8567 -0.2838 -1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1225 1.1592 0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0155 -0.0888 -0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7854 -2.5947 0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0741 -1.7548 -1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0322 -3.1924 -1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7763 -3.2545 -0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7971 -1.8109 0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1843 -3.3442 1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1728 -2.1415 3.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9337 -2.2838 3.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1421 -0.7173 2.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7606 -0.2451 3.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8537 -1.2593 2.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3516 0.4785 2.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6882 1.4119 0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9224 3.0270 0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2948 1.9286 -0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1625 1.2539 -0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9313 0.7778 0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5480 -1.3670 0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0529 -0.7387 0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0809 -2.0966 -1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0509 -0.8789 -2.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8871 -3.0357 -2.6924 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 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 9 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 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 24 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 39 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 46 48 2 0 35 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 2 0 53 5 1 0 21 17 1 0 31 26 1 0 1 55 1 0 1 56 1 0 1 57 1 0 2 58 1 0 2 59 1 0 3 60 1 1 4 61 1 0 4 62 1 0 4 63 1 0 5 64 1 1 6 65 1 0 9 66 1 1 10 67 1 6 11 68 1 0 11 69 1 0 11 70 1 0 12 71 1 0 12 72 1 0 13 73 1 0 13 74 1 0 13 75 1 0 14 76 1 0 17 77 1 1 18 78 1 0 18 79 1 0 19 80 1 0 19 81 1 0 20 82 1 0 20 83 1 0 24 84 1 6 25 85 1 0 25 86 1 0 27 87 1 0 28 88 1 0 29 89 1 0 30 90 1 0 31 91 1 0 32 92 1 0 35 93 1 6 36 94 1 0 39 95 1 6 40 96 1 1 41 97 1 0 41 98 1 0 41 99 1 0 42100 1 0 42101 1 0 43102 1 0 43103 1 0 43104 1 0 45105 1 0 45106 1 0 45107 1 0 47108 1 0 47109 1 0 47110 1 0 49111 1 0 49112 1 0 50113 1 0 50114 1 0 51115 1 0 51116 1 0 52117 1 0 M END 3D SDF for NP0009248 (Pseudacyclin C)Mrv1652307012120313D 117119 0 0 0 0 999 V2000 -1.4514 -6.8286 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2962 -5.3518 -0.1125 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3643 -4.6252 0.6383 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7430 -5.0556 0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1747 -3.0799 0.4691 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1988 -2.3871 1.1928 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6663 -1.0808 1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2670 -0.4071 2.2785 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5003 -0.2725 0.3384 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9879 -0.6374 0.4496 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2901 -2.0471 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6470 -0.1173 1.6704 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1307 -0.5635 2.9836 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1328 -0.1834 -1.0505 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1887 0.6274 -1.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4729 0.1034 -2.5730 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9077 2.0570 -1.3837 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1764 2.8634 -1.2067 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1416 3.8537 -2.3562 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3676 3.0247 -3.3639 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2084 2.6859 -2.4948 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8293 2.8695 -2.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3124 2.2689 -3.6584 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1375 3.6182 -1.8434 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3479 4.1974 -0.5449 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8411 4.9140 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6703 4.2125 0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7840 4.7878 1.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0785 6.1028 1.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2618 6.8304 0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1569 6.2094 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4635 3.0859 -1.7575 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9870 1.8092 -1.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7498 1.6183 -3.0263 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8032 0.5698 -1.1771 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0071 0.4904 -0.3045 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9941 -0.4926 -0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8179 -1.2710 -1.5127 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2428 -0.6129 0.3096 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6378 -2.0214 0.4772 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8865 -2.5668 -0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9100 -2.2367 1.1981 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0093 -1.7779 2.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0938 0.1776 1.4834 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1938 -0.2253 2.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7965 1.4174 1.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7247 1.9584 0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6259 2.0637 2.7396 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6446 0.5427 -0.2713 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0011 -0.8486 -0.1940 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0636 -1.5949 -1.4655 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9867 -2.5315 -1.7447 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1165 -2.8872 -0.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1851 -3.0509 -1.6877 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2185 -7.3134 -0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8293 -6.9719 1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4944 -7.3699 0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3728 -5.2213 -1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3192 -5.0501 0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1961 -4.7813 1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3734 -4.1732 0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7936 -5.7275 -0.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1562 -5.6648 1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1399 -2.9588 0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7056 -3.0585 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4444 0.8103 0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4450 -0.0292 -0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1618 -2.7626 0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6559 -2.3738 -0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3432 -2.0841 -0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7734 -0.2236 1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5220 1.0113 1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5807 0.2454 3.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6220 -1.5425 3.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0385 -0.7268 3.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6830 -0.8324 -1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3801 2.0891 -0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0448 2.2116 -1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2398 3.3690 -0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5599 4.7289 -2.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1553 4.1365 -2.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9751 2.0810 -3.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1246 3.5070 -4.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2889 4.5822 -2.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 3.4621 0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1144 4.9690 -0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4774 3.1594 1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4382 4.2481 2.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9410 6.6305 1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4733 7.8613 0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5142 6.7755 -0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1967 3.8335 -1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8567 -0.2838 -1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1225 1.1592 0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0155 -0.0888 -0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7854 -2.5947 0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0741 -1.7548 -1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0322 -3.1924 -1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7763 -3.2545 -0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7971 -1.8109 0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1843 -3.3442 1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1728 -2.1415 3.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9337 -2.2838 3.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1421 -0.7173 2.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7606 -0.2451 3.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8537 -1.2593 2.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3516 0.4785 2.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6882 1.4119 0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9224 3.0270 0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2948 1.9286 -0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1625 1.2539 -0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9313 0.7778 0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5480 -1.3670 0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0529 -0.7387 0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0809 -2.0966 -1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0509 -0.8789 -2.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8871 -3.0357 -2.6924 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 3 5 1 0 0 0 0 5 6 1 0 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 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 9 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 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 24 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 39 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 46 48 2 0 0 0 0 35 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 53 5 1 0 0 0 0 21 17 1 0 0 0 0 31 26 1 0 0 0 0 1 55 1 0 0 0 0 1 56 1 0 0 0 0 1 57 1 0 0 0 0 2 58 1 0 0 0 0 2 59 1 0 0 0 0 3 60 1 1 0 0 0 4 61 1 0 0 0 0 4 62 1 0 0 0 0 4 63 1 0 0 0 0 5 64 1 1 0 0 0 6 65 1 0 0 0 0 9 66 1 1 0 0 0 10 67 1 6 0 0 0 11 68 1 0 0 0 0 11 69 1 0 0 0 0 11 70 1 0 0 0 0 12 71 1 0 0 0 0 12 72 1 0 0 0 0 13 73 1 0 0 0 0 13 74 1 0 0 0 0 13 75 1 0 0 0 0 14 76 1 0 0 0 0 17 77 1 1 0 0 0 18 78 1 0 0 0 0 18 79 1 0 0 0 0 19 80 1 0 0 0 0 19 81 1 0 0 0 0 20 82 1 0 0 0 0 20 83 1 0 0 0 0 24 84 1 6 0 0 0 25 85 1 0 0 0 0 25 86 1 0 0 0 0 27 87 1 0 0 0 0 28 88 1 0 0 0 0 29 89 1 0 0 0 0 30 90 1 0 0 0 0 31 91 1 0 0 0 0 32 92 1 0 0 0 0 35 93 1 6 0 0 0 36 94 1 0 0 0 0 39 95 1 6 0 0 0 40 96 1 1 0 0 0 41 97 1 0 0 0 0 41 98 1 0 0 0 0 41 99 1 0 0 0 0 42100 1 0 0 0 0 42101 1 0 0 0 0 43102 1 0 0 0 0 43103 1 0 0 0 0 43104 1 0 0 0 0 45105 1 0 0 0 0 45106 1 0 0 0 0 45107 1 0 0 0 0 47108 1 0 0 0 0 47109 1 0 0 0 0 47110 1 0 0 0 0 49111 1 0 0 0 0 49112 1 0 0 0 0 50113 1 0 0 0 0 50114 1 0 0 0 0 51115 1 0 0 0 0 51116 1 0 0 0 0 52117 1 0 0 0 0 M END > <DATABASE_ID> NP0009248 > <DATABASE_NAME> NP-MRD > <SMILES> [H]N(C(=O)[C@@]([H])(N(C(=O)C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C1([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C40H63N7O7/c1-9-24(4)32-37(51)41-21-15-19-29(42-39(53)34(26(6)11-3)46(8)27(7)48)35(49)43-30(23-28-17-13-12-14-18-28)40(54)47-22-16-20-31(47)36(50)44-33(25(5)10-2)38(52)45-32/h12-14,17-18,24-26,29-34H,9-11,15-16,19-23H2,1-8H3,(H,41,51)(H,42,53)(H,43,49)(H,44,50)(H,45,52)/t24-,25-,26-,29-,30+,31-,32-,33-,34-/m0/s1 > <INCHI_KEY> YBIGNOKMKPRNRS-WEDOBBKMSA-N > <FORMULA> C40H63N7O7 > <MOLECULAR_WEIGHT> 753.986 > <EXACT_MASS> 753.478897397 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 117 > <JCHEM_AVERAGE_POLARIZABILITY> 82.8623343271693 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3S)-N-[(3S,6S,12S,15R,20aS)-15-benzyl-3,6-bis[(2S)-butan-2-yl]-1,4,7,13,16-pentaoxo-icosahydropyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-3-methyl-2-(N-methylacetamido)pentanamide > <ALOGPS_LOGP> 3.16 > <JCHEM_LOGP> 2.1721229356666676 > <ALOGPS_LOGS> -4.10 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.284513446549946 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.765654769423678 > <JCHEM_PKA_STRONGEST_BASIC> -1.452134584894627 > <JCHEM_POLAR_SURFACE_AREA> 186.12 > <JCHEM_REFRACTIVITY> 203.93400000000005 > <JCHEM_ROTATABLE_BOND_COUNT> 11 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.95e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3S)-N-[(3S,6S,12S,15R,20aS)-15-benzyl-3,6-bis[(2S)-butan-2-yl]-1,4,7,13,16-pentaoxo-tetradecahydro-2H-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-3-methyl-2-(N-methylacetamido)pentanamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0009248 (Pseudacyclin C)RDKit 3D 117119 0 0 0 0 0 0 0 0999 V2000 -1.4514 -6.8286 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2962 -5.3518 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3643 -4.6252 0.6383 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7430 -5.0556 0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1747 -3.0799 0.4691 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1988 -2.3871 1.1928 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6663 -1.0808 1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2670 -0.4071 2.2785 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5003 -0.2725 0.3384 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9879 -0.6374 0.4496 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2901 -2.0471 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6470 -0.1173 1.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1307 -0.5635 2.9836 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1328 -0.1834 -1.0505 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1887 0.6274 -1.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4729 0.1034 -2.5730 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9077 2.0570 -1.3837 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1764 2.8634 -1.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1416 3.8537 -2.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3676 3.0247 -3.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2084 2.6859 -2.4948 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8293 2.8695 -2.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3124 2.2689 -3.6584 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1375 3.6182 -1.8434 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3479 4.1974 -0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8411 4.9140 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6703 4.2125 0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7840 4.7878 1.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0785 6.1028 1.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2618 6.8304 0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1569 6.2094 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4635 3.0859 -1.7575 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9870 1.8092 -1.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7498 1.6183 -3.0263 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8032 0.5698 -1.1771 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0071 0.4904 -0.3045 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9941 -0.4926 -0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8179 -1.2710 -1.5127 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2428 -0.6129 0.3096 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6378 -2.0214 0.4772 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8865 -2.5668 -0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9100 -2.2367 1.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0093 -1.7779 2.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0938 0.1776 1.4834 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1938 -0.2253 2.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7965 1.4174 1.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7247 1.9584 0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6259 2.0637 2.7396 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6446 0.5427 -0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0011 -0.8486 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0636 -1.5949 -1.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9867 -2.5315 -1.7447 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1165 -2.8872 -0.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1851 -3.0509 -1.6877 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2185 -7.3134 -0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8293 -6.9719 1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4944 -7.3699 0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3728 -5.2213 -1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3192 -5.0501 0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1961 -4.7813 1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3734 -4.1732 0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7936 -5.7275 -0.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1562 -5.6648 1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1399 -2.9588 0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7056 -3.0585 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4444 0.8103 0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4450 -0.0292 -0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1618 -2.7626 0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6559 -2.3738 -0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3432 -2.0841 -0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7734 -0.2236 1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5220 1.0113 1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5807 0.2454 3.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6220 -1.5425 3.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0385 -0.7268 3.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6830 -0.8324 -1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3801 2.0891 -0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0448 2.2116 -1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2398 3.3690 -0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5599 4.7289 -2.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1553 4.1365 -2.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9751 2.0810 -3.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1246 3.5070 -4.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2889 4.5822 -2.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 3.4621 0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1144 4.9690 -0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4774 3.1594 1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4382 4.2481 2.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9410 6.6305 1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4733 7.8613 0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5142 6.7755 -0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1967 3.8335 -1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8567 -0.2838 -1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1225 1.1592 0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0155 -0.0888 -0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7854 -2.5947 0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0741 -1.7548 -1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0322 -3.1924 -1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7763 -3.2545 -0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7971 -1.8109 0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1843 -3.3442 1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1728 -2.1415 3.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9337 -2.2838 3.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1421 -0.7173 2.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7606 -0.2451 3.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8537 -1.2593 2.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3516 0.4785 2.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6882 1.4119 0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9224 3.0270 0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2948 1.9286 -0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1625 1.2539 -0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9313 0.7778 0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5480 -1.3670 0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0529 -0.7387 0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0809 -2.0966 -1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0509 -0.8789 -2.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8871 -3.0357 -2.6924 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 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 9 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 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 24 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 39 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 46 48 2 0 35 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 2 0 53 5 1 0 21 17 1 0 31 26 1 0 1 55 1 0 1 56 1 0 1 57 1 0 2 58 1 0 2 59 1 0 3 60 1 1 4 61 1 0 4 62 1 0 4 63 1 0 5 64 1 1 6 65 1 0 9 66 1 1 10 67 1 6 11 68 1 0 11 69 1 0 11 70 1 0 12 71 1 0 12 72 1 0 13 73 1 0 13 74 1 0 13 75 1 0 14 76 1 0 17 77 1 1 18 78 1 0 18 79 1 0 19 80 1 0 19 81 1 0 20 82 1 0 20 83 1 0 24 84 1 6 25 85 1 0 25 86 1 0 27 87 1 0 28 88 1 0 29 89 1 0 30 90 1 0 31 91 1 0 32 92 1 0 35 93 1 6 36 94 1 0 39 95 1 6 40 96 1 1 41 97 1 0 41 98 1 0 41 99 1 0 42100 1 0 42101 1 0 43102 1 0 43103 1 0 43104 1 0 45105 1 0 45106 1 0 45107 1 0 47108 1 0 47109 1 0 47110 1 0 49111 1 0 49112 1 0 50113 1 0 50114 1 0 51115 1 0 51116 1 0 52117 1 0 M END PDB for NP0009248 (Pseudacyclin C)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 -1.451 -6.829 0.231 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.296 -5.352 -0.113 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.364 -4.625 0.638 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.743 -5.056 0.291 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.175 -3.080 0.469 0.00 0.00 C+0 HETATM 6 N UNK 0 -3.199 -2.387 1.193 0.00 0.00 N+0 HETATM 7 C UNK 0 -3.666 -1.081 1.215 0.00 0.00 C+0 HETATM 8 O UNK 0 -3.267 -0.407 2.279 0.00 0.00 O+0 HETATM 9 C UNK 0 -4.500 -0.273 0.338 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.988 -0.637 0.450 0.00 0.00 C+0 HETATM 11 C UNK 0 -6.290 -2.047 0.107 0.00 0.00 C+0 HETATM 12 C UNK 0 -6.647 -0.117 1.670 0.00 0.00 C+0 HETATM 13 C UNK 0 -6.131 -0.564 2.984 0.00 0.00 C+0 HETATM 14 N UNK 0 -4.133 -0.183 -1.050 0.00 0.00 N+0 HETATM 15 C UNK 0 -3.189 0.627 -1.664 0.00 0.00 C+0 HETATM 16 O UNK 0 -2.473 0.103 -2.573 0.00 0.00 O+0 HETATM 17 C UNK 0 -2.908 2.057 -1.384 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.176 2.863 -1.207 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.142 3.854 -2.356 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.368 3.025 -3.364 0.00 0.00 C+0 HETATM 21 N UNK 0 -2.208 2.686 -2.495 0.00 0.00 N+0 HETATM 22 C UNK 0 -0.829 2.869 -2.637 0.00 0.00 C+0 HETATM 23 O UNK 0 -0.312 2.269 -3.658 0.00 0.00 O+0 HETATM 24 C UNK 0 0.138 3.618 -1.843 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.348 4.197 -0.545 0.00 0.00 C+0 HETATM 26 C UNK 0 0.841 4.914 0.046 0.00 0.00 C+0 HETATM 27 C UNK 0 1.670 4.213 0.893 0.00 0.00 C+0 HETATM 28 C UNK 0 2.784 4.788 1.471 0.00 0.00 C+0 HETATM 29 C UNK 0 3.079 6.103 1.197 0.00 0.00 C+0 HETATM 30 C UNK 0 2.262 6.830 0.349 0.00 0.00 C+0 HETATM 31 C UNK 0 1.157 6.209 -0.207 0.00 0.00 C+0 HETATM 32 N UNK 0 1.464 3.086 -1.758 0.00 0.00 N+0 HETATM 33 C UNK 0 1.987 1.809 -1.984 0.00 0.00 C+0 HETATM 34 O UNK 0 2.750 1.618 -3.026 0.00 0.00 O+0 HETATM 35 C UNK 0 1.803 0.570 -1.177 0.00 0.00 C+0 HETATM 36 N UNK 0 3.007 0.490 -0.305 0.00 0.00 N+0 HETATM 37 C UNK 0 3.994 -0.493 -0.553 0.00 0.00 C+0 HETATM 38 O UNK 0 3.818 -1.271 -1.513 0.00 0.00 O+0 HETATM 39 C UNK 0 5.243 -0.613 0.310 0.00 0.00 C+0 HETATM 40 C UNK 0 5.638 -2.021 0.477 0.00 0.00 C+0 HETATM 41 C UNK 0 5.886 -2.567 -0.956 0.00 0.00 C+0 HETATM 42 C UNK 0 6.910 -2.237 1.198 0.00 0.00 C+0 HETATM 43 C UNK 0 7.009 -1.778 2.615 0.00 0.00 C+0 HETATM 44 N UNK 0 5.094 0.178 1.483 0.00 0.00 N+0 HETATM 45 C UNK 0 4.194 -0.225 2.571 0.00 0.00 C+0 HETATM 46 C UNK 0 5.797 1.417 1.682 0.00 0.00 C+0 HETATM 47 C UNK 0 6.725 1.958 0.665 0.00 0.00 C+0 HETATM 48 O UNK 0 5.626 2.064 2.740 0.00 0.00 O+0 HETATM 49 C UNK 0 0.645 0.543 -0.271 0.00 0.00 C+0 HETATM 50 C UNK 0 -0.001 -0.849 -0.194 0.00 0.00 C+0 HETATM 51 C UNK 0 0.064 -1.595 -1.466 0.00 0.00 C+0 HETATM 52 N UNK 0 -0.987 -2.531 -1.745 0.00 0.00 N+0 HETATM 53 C UNK 0 -2.116 -2.887 -0.976 0.00 0.00 C+0 HETATM 54 O UNK 0 -3.185 -3.051 -1.688 0.00 0.00 O+0 HETATM 55 H UNK 0 -2.219 -7.313 -0.438 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.829 -6.972 1.267 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.494 -7.370 0.116 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.373 -5.221 -1.197 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.319 -5.050 0.324 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.196 -4.781 1.721 0.00 0.00 H+0 HETATM 61 H UNK 0 -4.373 -4.173 0.204 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.794 -5.728 -0.593 0.00 0.00 H+0 HETATM 63 H UNK 0 -4.156 -5.665 1.131 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.140 -2.959 0.865 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.706 -3.059 1.902 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.444 0.810 0.723 0.00 0.00 H+0 HETATM 67 H UNK 0 -6.445 -0.029 -0.405 0.00 0.00 H+0 HETATM 68 H UNK 0 -6.162 -2.763 0.941 0.00 0.00 H+0 HETATM 69 H UNK 0 -5.656 -2.374 -0.724 0.00 0.00 H+0 HETATM 70 H UNK 0 -7.343 -2.084 -0.285 0.00 0.00 H+0 HETATM 71 H UNK 0 -7.773 -0.224 1.609 0.00 0.00 H+0 HETATM 72 H UNK 0 -6.522 1.011 1.638 0.00 0.00 H+0 HETATM 73 H UNK 0 -5.581 0.245 3.534 0.00 0.00 H+0 HETATM 74 H UNK 0 -5.622 -1.543 3.008 0.00 0.00 H+0 HETATM 75 H UNK 0 -7.038 -0.727 3.652 0.00 0.00 H+0 HETATM 76 H UNK 0 -4.683 -0.832 -1.697 0.00 0.00 H+0 HETATM 77 H UNK 0 -2.380 2.089 -0.426 0.00 0.00 H+0 HETATM 78 H UNK 0 -5.045 2.212 -1.412 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.240 3.369 -0.225 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.560 4.729 -2.000 0.00 0.00 H+0 HETATM 81 H UNK 0 -5.155 4.136 -2.705 0.00 0.00 H+0 HETATM 82 H UNK 0 -3.975 2.081 -3.506 0.00 0.00 H+0 HETATM 83 H UNK 0 -3.125 3.507 -4.287 0.00 0.00 H+0 HETATM 84 H UNK 0 0.289 4.582 -2.486 0.00 0.00 H+0 HETATM 85 H UNK 0 -0.628 3.462 0.206 0.00 0.00 H+0 HETATM 86 H UNK 0 -1.114 4.969 -0.757 0.00 0.00 H+0 HETATM 87 H UNK 0 1.477 3.159 1.143 0.00 0.00 H+0 HETATM 88 H UNK 0 3.438 4.248 2.135 0.00 0.00 H+0 HETATM 89 H UNK 0 3.941 6.630 1.614 0.00 0.00 H+0 HETATM 90 H UNK 0 2.473 7.861 0.120 0.00 0.00 H+0 HETATM 91 H UNK 0 0.514 6.776 -0.871 0.00 0.00 H+0 HETATM 92 H UNK 0 2.197 3.833 -1.474 0.00 0.00 H+0 HETATM 93 H UNK 0 1.857 -0.284 -1.905 0.00 0.00 H+0 HETATM 94 H UNK 0 3.123 1.159 0.478 0.00 0.00 H+0 HETATM 95 H UNK 0 6.016 -0.089 -0.323 0.00 0.00 H+0 HETATM 96 H UNK 0 4.785 -2.595 0.929 0.00 0.00 H+0 HETATM 97 H UNK 0 6.074 -1.755 -1.655 0.00 0.00 H+0 HETATM 98 H UNK 0 5.032 -3.192 -1.205 0.00 0.00 H+0 HETATM 99 H UNK 0 6.776 -3.255 -0.924 0.00 0.00 H+0 HETATM 100 H UNK 0 7.797 -1.811 0.617 0.00 0.00 H+0 HETATM 101 H UNK 0 7.184 -3.344 1.218 0.00 0.00 H+0 HETATM 102 H UNK 0 6.173 -2.142 3.249 0.00 0.00 H+0 HETATM 103 H UNK 0 7.934 -2.284 3.078 0.00 0.00 H+0 HETATM 104 H UNK 0 7.142 -0.717 2.777 0.00 0.00 H+0 HETATM 105 H UNK 0 4.761 -0.245 3.554 0.00 0.00 H+0 HETATM 106 H UNK 0 3.854 -1.259 2.407 0.00 0.00 H+0 HETATM 107 H UNK 0 3.352 0.479 2.707 0.00 0.00 H+0 HETATM 108 H UNK 0 7.688 1.412 0.743 0.00 0.00 H+0 HETATM 109 H UNK 0 6.922 3.027 0.882 0.00 0.00 H+0 HETATM 110 H UNK 0 6.295 1.929 -0.357 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.163 1.254 -0.477 0.00 0.00 H+0 HETATM 112 H UNK 0 0.931 0.778 0.808 0.00 0.00 H+0 HETATM 113 H UNK 0 0.548 -1.367 0.647 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.053 -0.739 0.169 0.00 0.00 H+0 HETATM 115 H UNK 0 1.081 -2.097 -1.600 0.00 0.00 H+0 HETATM 116 H UNK 0 0.051 -0.879 -2.345 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.887 -3.036 -2.692 0.00 0.00 H+0 CONECT 1 2 55 56 57 CONECT 2 1 3 58 59 CONECT 3 2 4 5 60 CONECT 4 3 61 62 63 CONECT 5 3 6 53 64 CONECT 6 5 7 65 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 14 66 CONECT 10 9 11 12 67 CONECT 11 10 68 69 70 CONECT 12 10 13 71 72 CONECT 13 12 73 74 75 CONECT 14 9 15 76 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 21 77 CONECT 18 17 19 78 79 CONECT 19 18 20 80 81 CONECT 20 19 21 82 83 CONECT 21 20 22 17 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 32 84 CONECT 25 24 26 85 86 CONECT 26 25 27 31 CONECT 27 26 28 87 CONECT 28 27 29 88 CONECT 29 28 30 89 CONECT 30 29 31 90 CONECT 31 30 26 91 CONECT 32 24 33 92 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 49 93 CONECT 36 35 37 94 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 44 95 CONECT 40 39 41 42 96 CONECT 41 40 97 98 99 CONECT 42 40 43 100 101 CONECT 43 42 102 103 104 CONECT 44 39 45 46 CONECT 45 44 105 106 107 CONECT 46 44 47 48 CONECT 47 46 108 109 110 CONECT 48 46 CONECT 49 35 50 111 112 CONECT 50 49 51 113 114 CONECT 51 50 52 115 116 CONECT 52 51 53 117 CONECT 53 52 54 5 CONECT 54 53 CONECT 55 1 CONECT 56 1 CONECT 57 1 CONECT 58 2 CONECT 59 2 CONECT 60 3 CONECT 61 4 CONECT 62 4 CONECT 63 4 CONECT 64 5 CONECT 65 6 CONECT 66 9 CONECT 67 10 CONECT 68 11 CONECT 69 11 CONECT 70 11 CONECT 71 12 CONECT 72 12 CONECT 73 13 CONECT 74 13 CONECT 75 13 CONECT 76 14 CONECT 77 17 CONECT 78 18 CONECT 79 18 CONECT 80 19 CONECT 81 19 CONECT 82 20 CONECT 83 20 CONECT 84 24 CONECT 85 25 CONECT 86 25 CONECT 87 27 CONECT 88 28 CONECT 89 29 CONECT 90 30 CONECT 91 31 CONECT 92 32 CONECT 93 35 CONECT 94 36 CONECT 95 39 CONECT 96 40 CONECT 97 41 CONECT 98 41 CONECT 99 41 CONECT 100 42 CONECT 101 42 CONECT 102 43 CONECT 103 43 CONECT 104 43 CONECT 105 45 CONECT 106 45 CONECT 107 45 CONECT 108 47 CONECT 109 47 CONECT 110 47 CONECT 111 49 CONECT 112 49 CONECT 113 50 CONECT 114 50 CONECT 115 51 CONECT 116 51 CONECT 117 52 MASTER 0 0 0 0 0 0 0 0 117 0 238 0 END SMILES for NP0009248 (Pseudacyclin C)[H]N(C(=O)[C@@]([H])(N(C(=O)C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C1([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] INCHI for NP0009248 (Pseudacyclin C)InChI=1S/C40H63N7O7/c1-9-24(4)32-37(51)41-21-15-19-29(42-39(53)34(26(6)11-3)46(8)27(7)48)35(49)43-30(23-28-17-13-12-14-18-28)40(54)47-22-16-20-31(47)36(50)44-33(25(5)10-2)38(52)45-32/h12-14,17-18,24-26,29-34H,9-11,15-16,19-23H2,1-8H3,(H,41,51)(H,42,53)(H,43,49)(H,44,50)(H,45,52)/t24-,25-,26-,29-,30+,31-,32-,33-,34-/m0/s1 3D Structure for NP0009248 (Pseudacyclin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C40H63N7O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 753.9860 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 753.47890 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3S)-N-[(3S,6S,12S,15R,20aS)-15-benzyl-3,6-bis[(2S)-butan-2-yl]-1,4,7,13,16-pentaoxo-icosahydropyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-3-methyl-2-(N-methylacetamido)pentanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,3S)-N-[(3S,6S,12S,15R,20aS)-15-benzyl-3,6-bis[(2S)-butan-2-yl]-1,4,7,13,16-pentaoxo-tetradecahydro-2H-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-3-methyl-2-(N-methylacetamido)pentanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC[C@H](C)[C@H](N(C)C(C)=O)C(=O)N[C@H]1CCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2=CC=CC=C2)NC1=O)[C@@H](C)CC)[C@@H](C)CC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C40H63N7O7/c1-9-24(4)32-37(51)41-21-15-19-29(42-39(53)34(26(6)11-3)46(8)27(7)48)35(49)43-30(23-28-17-13-12-14-18-28)40(54)47-22-16-20-31(47)36(50)44-33(25(5)10-2)38(52)45-32/h12-14,17-18,24-26,29-34H,9-11,15-16,19-23H2,1-8H3,(H,41,51)(H,42,53)(H,43,49)(H,44,50)(H,45,52)/t24-,25-,26-,29-,30+,31-,32-,33-,34-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | YBIGNOKMKPRNRS-WEDOBBKMSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA001108 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78436364 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 46849014 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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