Showing NP-Card for Nostocyclopeptide A1 (NP0003597)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 00:48:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:46:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003597 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Nostocyclopeptide A1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Nostocyclopeptide A1 is found in Nostoc. It was first documented in 2001 (PMID: 11170666). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0003597 (Nostocyclopeptide A1)Mrv1652307012117103D 110112 0 0 0 0 999 V2000 -6.8191 -0.9041 3.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4683 0.4734 2.6908 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9925 0.4654 1.2328 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0926 -0.0711 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7134 -0.3081 1.0793 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6947 0.3029 1.8998 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5300 0.9599 1.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4342 0.4041 2.0067 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2402 2.2186 0.8625 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3865 2.8857 0.2514 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1258 4.1549 -0.5019 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6384 5.2761 0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8523 6.3371 -0.2083 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8992 5.3630 1.5478 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5063 3.0339 1.8105 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2177 3.5681 1.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0511 4.7124 2.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8403 2.8453 0.8613 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0217 3.3967 -0.4772 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5660 2.6100 -1.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2747 2.8352 -2.7024 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5221 1.4583 -1.2665 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8382 1.9271 -1.8414 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3132 3.1547 -1.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1090 3.0406 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5713 4.1718 0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2455 5.4231 0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6968 6.5736 0.7672 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4545 5.5620 -0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9941 4.4069 -1.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9521 0.3673 -1.9109 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1989 -0.8328 -1.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1613 -1.2310 -0.6732 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2399 -2.0220 -1.3423 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3579 -2.5575 -0.5360 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3059 -3.2405 -1.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9255 -3.7645 0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6298 -1.8845 0.4811 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3663 -2.2803 0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9207 -1.5877 1.9029 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4035 -3.2808 0.4309 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8341 -4.7218 0.5991 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7078 -5.3885 -0.7503 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8963 -6.2740 -1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6683 -4.1963 -1.6962 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0806 -3.2267 -0.9024 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1381 -2.3338 -1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0624 -1.6482 -2.2976 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3557 -2.1773 -0.3491 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1322 -3.4628 -0.5646 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3329 -3.5190 0.0862 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1349 -1.0690 -0.8167 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3420 -0.5797 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2492 -0.3360 -1.1799 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0241 -1.2378 3.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9502 -1.6389 2.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7624 -0.9159 3.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3908 1.1351 2.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6943 0.9834 3.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8241 1.5180 0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0037 -1.1306 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0498 0.0349 0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2614 0.5967 -0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9601 -1.3315 1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9228 0.1862 2.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5123 1.8826 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1119 3.1876 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0214 2.2394 -0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4386 3.9744 -1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0815 4.5206 -0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9449 6.5650 0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1778 6.8789 -1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9742 3.2121 2.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6209 1.7490 0.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8119 2.8840 1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7348 4.3869 -0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6318 1.4100 -0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 2.2497 -2.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6140 1.1659 -1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3919 2.0860 0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2015 4.0640 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1910 7.0339 1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1854 6.5533 -1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3787 4.5723 -2.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6431 -1.5535 -2.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -0.2389 -0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 -1.3675 -2.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8074 -2.8779 -1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9672 -1.8491 0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1627 -3.6761 -1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7410 -4.0751 -2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5845 -2.5205 -2.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6176 -4.6504 0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8891 -4.0482 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1532 -3.5155 1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4087 -2.0634 1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5232 -3.2060 1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8580 -4.8277 0.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1255 -5.2899 1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2487 -5.9397 -0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3979 -5.9580 -1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5934 -7.3490 -1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6527 -6.2555 -0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1797 -4.4580 -2.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7057 -3.8771 -1.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1087 -2.0065 0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3253 -3.6176 -1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5289 -4.3520 -0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2752 -3.7180 1.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7330 -0.5538 -1.6740 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 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 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 27 29 1 0 0 0 0 29 30 2 0 0 0 0 22 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 33 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 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 30 24 1 0 0 0 0 46 41 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 6 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 6 0 0 0 10 67 1 0 0 0 0 10 68 1 0 0 0 0 11 69 1 0 0 0 0 11 70 1 0 0 0 0 13 71 1 0 0 0 0 13 72 1 0 0 0 0 15 73 1 0 0 0 0 18 74 1 0 0 0 0 18 75 1 0 0 0 0 19 76 1 0 0 0 0 22 77 1 1 0 0 0 23 78 1 0 0 0 0 23 79 1 0 0 0 0 25 80 1 0 0 0 0 26 81 1 0 0 0 0 28 82 1 0 0 0 0 29 83 1 0 0 0 0 30 84 1 0 0 0 0 32 85 1 0 0 0 0 33 86 1 1 0 0 0 34 87 1 0 0 0 0 34 88 1 0 0 0 0 35 89 1 1 0 0 0 36 90 1 0 0 0 0 36 91 1 0 0 0 0 36 92 1 0 0 0 0 37 93 1 0 0 0 0 37 94 1 0 0 0 0 37 95 1 0 0 0 0 38 96 1 0 0 0 0 41 97 1 1 0 0 0 42 98 1 0 0 0 0 42 99 1 0 0 0 0 43100 1 1 0 0 0 44101 1 0 0 0 0 44102 1 0 0 0 0 44103 1 0 0 0 0 45104 1 0 0 0 0 45105 1 0 0 0 0 49106 1 1 0 0 0 50107 1 0 0 0 0 50108 1 0 0 0 0 51109 1 0 0 0 0 52110 1 0 0 0 0 M END 3D MOL for NP0003597 (Nostocyclopeptide A1)RDKit 3D 110112 0 0 0 0 0 0 0 0999 V2000 -6.8191 -0.9041 3.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4683 0.4734 2.6908 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9925 0.4654 1.2328 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0926 -0.0711 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7134 -0.3081 1.0793 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6947 0.3029 1.8998 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5300 0.9599 1.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4342 0.4041 2.0067 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2402 2.2186 0.8625 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3865 2.8857 0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1258 4.1549 -0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6384 5.2761 0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8523 6.3371 -0.2083 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8992 5.3630 1.5478 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5063 3.0339 1.8105 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2177 3.5681 1.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0511 4.7124 2.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8403 2.8453 0.8613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0217 3.3967 -0.4772 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5660 2.6100 -1.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2747 2.8352 -2.7024 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5221 1.4583 -1.2665 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8382 1.9271 -1.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3132 3.1547 -1.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1090 3.0406 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5713 4.1718 0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2455 5.4231 0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6968 6.5736 0.7672 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4545 5.5620 -0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9941 4.4069 -1.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9521 0.3673 -1.9109 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1989 -0.8328 -1.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1613 -1.2310 -0.6732 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2399 -2.0220 -1.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3579 -2.5575 -0.5360 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3059 -3.2405 -1.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9255 -3.7645 0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6298 -1.8845 0.4811 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3663 -2.2803 0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9207 -1.5877 1.9029 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4035 -3.2808 0.4309 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8341 -4.7218 0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7078 -5.3885 -0.7503 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8963 -6.2740 -1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6683 -4.1963 -1.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0806 -3.2267 -0.9024 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1381 -2.3338 -1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0624 -1.6482 -2.2976 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3557 -2.1773 -0.3491 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1322 -3.4628 -0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3329 -3.5190 0.0862 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1349 -1.0690 -0.8167 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3420 -0.5797 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2492 -0.3360 -1.1799 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0241 -1.2378 3.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9502 -1.6389 2.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7624 -0.9159 3.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3908 1.1351 2.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6943 0.9834 3.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8241 1.5180 0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0037 -1.1306 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0498 0.0349 0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2614 0.5967 -0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9601 -1.3315 1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9228 0.1862 2.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5123 1.8826 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1119 3.1876 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0214 2.2394 -0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4386 3.9744 -1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0815 4.5206 -0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9449 6.5650 0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1778 6.8789 -1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9742 3.2121 2.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6209 1.7490 0.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8119 2.8840 1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7348 4.3869 -0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6318 1.4100 -0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 2.2497 -2.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6140 1.1659 -1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3919 2.0860 0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2015 4.0640 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1910 7.0339 1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1854 6.5533 -1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3787 4.5723 -2.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6431 -1.5535 -2.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -0.2389 -0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 -1.3675 -2.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8074 -2.8779 -1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9672 -1.8491 0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1627 -3.6761 -1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7410 -4.0751 -2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5845 -2.5205 -2.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6176 -4.6504 0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8891 -4.0482 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1532 -3.5155 1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4087 -2.0634 1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5232 -3.2060 1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8580 -4.8277 0.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1255 -5.2899 1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2487 -5.9397 -0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3979 -5.9580 -1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5934 -7.3490 -1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6527 -6.2555 -0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1797 -4.4580 -2.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7057 -3.8771 -1.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1087 -2.0065 0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3253 -3.6176 -1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5289 -4.3520 -0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2752 -3.7180 1.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7330 -0.5538 -1.6740 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 11 12 1 0 12 13 1 0 12 14 2 0 9 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 29 30 2 0 22 31 1 0 31 32 2 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 33 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 43 45 1 0 45 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 49 50 1 0 50 51 1 0 49 52 1 0 52 53 1 0 53 54 2 0 53 5 1 0 30 24 1 0 46 41 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 6 4 61 1 0 4 62 1 0 4 63 1 0 5 64 1 1 6 65 1 0 9 66 1 6 10 67 1 0 10 68 1 0 11 69 1 0 11 70 1 0 13 71 1 0 13 72 1 0 15 73 1 0 18 74 1 0 18 75 1 0 19 76 1 0 22 77 1 1 23 78 1 0 23 79 1 0 25 80 1 0 26 81 1 0 28 82 1 0 29 83 1 0 30 84 1 0 32 85 1 0 33 86 1 1 34 87 1 0 34 88 1 0 35 89 1 1 36 90 1 0 36 91 1 0 36 92 1 0 37 93 1 0 37 94 1 0 37 95 1 0 38 96 1 0 41 97 1 1 42 98 1 0 42 99 1 0 43100 1 1 44101 1 0 44102 1 0 44103 1 0 45104 1 0 45105 1 0 49106 1 1 50107 1 0 50108 1 0 51109 1 0 52110 1 0 M END 3D SDF for NP0003597 (Nostocyclopeptide A1)Mrv1652307012117103D 110112 0 0 0 0 999 V2000 -6.8191 -0.9041 3.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4683 0.4734 2.6908 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9925 0.4654 1.2328 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0926 -0.0711 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7134 -0.3081 1.0793 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6947 0.3029 1.8998 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5300 0.9599 1.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4342 0.4041 2.0067 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2402 2.2186 0.8625 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3865 2.8857 0.2514 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1258 4.1549 -0.5019 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6384 5.2761 0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8523 6.3371 -0.2083 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8992 5.3630 1.5478 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5063 3.0339 1.8105 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2177 3.5681 1.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0511 4.7124 2.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8403 2.8453 0.8613 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0217 3.3967 -0.4772 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5660 2.6100 -1.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2747 2.8352 -2.7024 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5221 1.4583 -1.2665 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8382 1.9271 -1.8414 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3132 3.1547 -1.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1090 3.0406 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5713 4.1718 0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2455 5.4231 0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6968 6.5736 0.7672 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4545 5.5620 -0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9941 4.4069 -1.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9521 0.3673 -1.9109 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1989 -0.8328 -1.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1613 -1.2310 -0.6732 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2399 -2.0220 -1.3423 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3579 -2.5575 -0.5360 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3059 -3.2405 -1.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9255 -3.7645 0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6298 -1.8845 0.4811 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3663 -2.2803 0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9207 -1.5877 1.9029 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4035 -3.2808 0.4309 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8341 -4.7218 0.5991 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7078 -5.3885 -0.7503 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8963 -6.2740 -1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6683 -4.1963 -1.6962 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0806 -3.2267 -0.9024 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1381 -2.3338 -1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0624 -1.6482 -2.2976 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3557 -2.1773 -0.3491 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1322 -3.4628 -0.5646 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3329 -3.5190 0.0862 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1349 -1.0690 -0.8167 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3420 -0.5797 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2492 -0.3360 -1.1799 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0241 -1.2378 3.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9502 -1.6389 2.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7624 -0.9159 3.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3908 1.1351 2.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6943 0.9834 3.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8241 1.5180 0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0037 -1.1306 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0498 0.0349 0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2614 0.5967 -0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9601 -1.3315 1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9228 0.1862 2.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5123 1.8826 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1119 3.1876 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0214 2.2394 -0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4386 3.9744 -1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0815 4.5206 -0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9449 6.5650 0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1778 6.8789 -1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9742 3.2121 2.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6209 1.7490 0.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8119 2.8840 1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7348 4.3869 -0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6318 1.4100 -0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 2.2497 -2.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6140 1.1659 -1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3919 2.0860 0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2015 4.0640 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1910 7.0339 1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1854 6.5533 -1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3787 4.5723 -2.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6431 -1.5535 -2.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -0.2389 -0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 -1.3675 -2.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8074 -2.8779 -1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9672 -1.8491 0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1627 -3.6761 -1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7410 -4.0751 -2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5845 -2.5205 -2.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6176 -4.6504 0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8891 -4.0482 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1532 -3.5155 1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4087 -2.0634 1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5232 -3.2060 1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8580 -4.8277 0.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1255 -5.2899 1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2487 -5.9397 -0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3979 -5.9580 -1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5934 -7.3490 -1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6527 -6.2555 -0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1797 -4.4580 -2.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7057 -3.8771 -1.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1087 -2.0065 0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3253 -3.6176 -1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5289 -4.3520 -0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2752 -3.7180 1.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7330 -0.5538 -1.6740 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 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 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 27 29 1 0 0 0 0 29 30 2 0 0 0 0 22 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 33 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 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 30 24 1 0 0 0 0 46 41 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 6 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 6 0 0 0 10 67 1 0 0 0 0 10 68 1 0 0 0 0 11 69 1 0 0 0 0 11 70 1 0 0 0 0 13 71 1 0 0 0 0 13 72 1 0 0 0 0 15 73 1 0 0 0 0 18 74 1 0 0 0 0 18 75 1 0 0 0 0 19 76 1 0 0 0 0 22 77 1 1 0 0 0 23 78 1 0 0 0 0 23 79 1 0 0 0 0 25 80 1 0 0 0 0 26 81 1 0 0 0 0 28 82 1 0 0 0 0 29 83 1 0 0 0 0 30 84 1 0 0 0 0 32 85 1 0 0 0 0 33 86 1 1 0 0 0 34 87 1 0 0 0 0 34 88 1 0 0 0 0 35 89 1 1 0 0 0 36 90 1 0 0 0 0 36 91 1 0 0 0 0 36 92 1 0 0 0 0 37 93 1 0 0 0 0 37 94 1 0 0 0 0 37 95 1 0 0 0 0 38 96 1 0 0 0 0 41 97 1 1 0 0 0 42 98 1 0 0 0 0 42 99 1 0 0 0 0 43100 1 1 0 0 0 44101 1 0 0 0 0 44102 1 0 0 0 0 44103 1 0 0 0 0 45104 1 0 0 0 0 45105 1 0 0 0 0 49106 1 1 0 0 0 50107 1 0 0 0 0 50108 1 0 0 0 0 51109 1 0 0 0 0 52110 1 0 0 0 0 M END > <DATABASE_ID> NP0003597 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])\N=C([H])/[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C1=O)C([H])([H])C([H])([H])C(=O)N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C37H56N8O9/c1-6-22(5)32-36(53)43-28(19-46)37(54)45-18-21(4)14-29(45)35(52)41-24(13-20(2)3)16-39-27(15-23-7-9-25(47)10-8-23)33(50)40-17-31(49)42-26(34(51)44-32)11-12-30(38)48/h7-10,16,20-22,24,26-29,32,46-47H,6,11-15,17-19H2,1-5H3,(H2,38,48)(H,40,50)(H,41,52)(H,42,49)(H,43,53)(H,44,51)/b39-16-/t21-,22-,24-,26+,27-,28-,29-,32-/m0/s1 > <INCHI_KEY> TZHROWIOAVYSMP-YOTVQMMASA-N > <FORMULA> C37H56N8O9 > <MOLECULAR_WEIGHT> 756.902 > <EXACT_MASS> 756.417025415 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 110 > <JCHEM_AVERAGE_POLARIZABILITY> 79.4052166791258 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 8 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 3-[(3S,6S,12R,15S,18S,22S,23aS)-15-[(2S)-butan-2-yl]-18-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-22-methyl-3-(2-methylpropyl)-1,7,10,13,16,19-hexaoxo-1H,2H,3H,6H,7H,8H,9H,10H,11H,12H,13H,14H,15H,16H,17H,18H,19H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-12-yl]propanamide > <ALOGPS_LOGP> 1.04 > <JCHEM_LOGP> -1.2938391416666677 > <ALOGPS_LOGS> -3.87 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.636503888078106 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.499929076037896 > <JCHEM_PKA_STRONGEST_BASIC> 3.7410548995673865 > <JCHEM_POLAR_SURFACE_AREA> 261.71999999999997 > <JCHEM_REFRACTIVITY> 196.08450000000013 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.02e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> 3-[(3S,6S,12R,15S,18S,22S,23aS)-15-[(2S)-butan-2-yl]-18-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-22-methyl-3-(2-methylpropyl)-1,7,10,13,16,19-hexaoxo-2H,3H,6H,8H,9H,11H,12H,14H,15H,17H,18H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-12-yl]propanamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0003597 (Nostocyclopeptide A1)RDKit 3D 110112 0 0 0 0 0 0 0 0999 V2000 -6.8191 -0.9041 3.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4683 0.4734 2.6908 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9925 0.4654 1.2328 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0926 -0.0711 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7134 -0.3081 1.0793 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6947 0.3029 1.8998 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5300 0.9599 1.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4342 0.4041 2.0067 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2402 2.2186 0.8625 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3865 2.8857 0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1258 4.1549 -0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6384 5.2761 0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8523 6.3371 -0.2083 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8992 5.3630 1.5478 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5063 3.0339 1.8105 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2177 3.5681 1.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0511 4.7124 2.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8403 2.8453 0.8613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0217 3.3967 -0.4772 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5660 2.6100 -1.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2747 2.8352 -2.7024 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5221 1.4583 -1.2665 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8382 1.9271 -1.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3132 3.1547 -1.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1090 3.0406 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5713 4.1718 0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2455 5.4231 0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6968 6.5736 0.7672 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4545 5.5620 -0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9941 4.4069 -1.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9521 0.3673 -1.9109 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1989 -0.8328 -1.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1613 -1.2310 -0.6732 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2399 -2.0220 -1.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3579 -2.5575 -0.5360 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3059 -3.2405 -1.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9255 -3.7645 0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6298 -1.8845 0.4811 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3663 -2.2803 0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9207 -1.5877 1.9029 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4035 -3.2808 0.4309 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8341 -4.7218 0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7078 -5.3885 -0.7503 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8963 -6.2740 -1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6683 -4.1963 -1.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0806 -3.2267 -0.9024 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1381 -2.3338 -1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0624 -1.6482 -2.2976 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3557 -2.1773 -0.3491 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1322 -3.4628 -0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3329 -3.5190 0.0862 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1349 -1.0690 -0.8167 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3420 -0.5797 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2492 -0.3360 -1.1799 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0241 -1.2378 3.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9502 -1.6389 2.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7624 -0.9159 3.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3908 1.1351 2.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6943 0.9834 3.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8241 1.5180 0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0037 -1.1306 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0498 0.0349 0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2614 0.5967 -0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9601 -1.3315 1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9228 0.1862 2.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5123 1.8826 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1119 3.1876 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0214 2.2394 -0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4386 3.9744 -1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0815 4.5206 -0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9449 6.5650 0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1778 6.8789 -1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9742 3.2121 2.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6209 1.7490 0.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8119 2.8840 1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7348 4.3869 -0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6318 1.4100 -0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 2.2497 -2.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6140 1.1659 -1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3919 2.0860 0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2015 4.0640 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1910 7.0339 1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1854 6.5533 -1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3787 4.5723 -2.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6431 -1.5535 -2.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -0.2389 -0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 -1.3675 -2.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8074 -2.8779 -1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9672 -1.8491 0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1627 -3.6761 -1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7410 -4.0751 -2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5845 -2.5205 -2.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6176 -4.6504 0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8891 -4.0482 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1532 -3.5155 1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4087 -2.0634 1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5232 -3.2060 1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8580 -4.8277 0.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1255 -5.2899 1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2487 -5.9397 -0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3979 -5.9580 -1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5934 -7.3490 -1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6527 -6.2555 -0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1797 -4.4580 -2.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7057 -3.8771 -1.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1087 -2.0065 0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3253 -3.6176 -1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5289 -4.3520 -0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2752 -3.7180 1.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7330 -0.5538 -1.6740 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 11 12 1 0 12 13 1 0 12 14 2 0 9 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 29 30 2 0 22 31 1 0 31 32 2 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 33 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 43 45 1 0 45 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 49 50 1 0 50 51 1 0 49 52 1 0 52 53 1 0 53 54 2 0 53 5 1 0 30 24 1 0 46 41 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 6 4 61 1 0 4 62 1 0 4 63 1 0 5 64 1 1 6 65 1 0 9 66 1 6 10 67 1 0 10 68 1 0 11 69 1 0 11 70 1 0 13 71 1 0 13 72 1 0 15 73 1 0 18 74 1 0 18 75 1 0 19 76 1 0 22 77 1 1 23 78 1 0 23 79 1 0 25 80 1 0 26 81 1 0 28 82 1 0 29 83 1 0 30 84 1 0 32 85 1 0 33 86 1 1 34 87 1 0 34 88 1 0 35 89 1 1 36 90 1 0 36 91 1 0 36 92 1 0 37 93 1 0 37 94 1 0 37 95 1 0 38 96 1 0 41 97 1 1 42 98 1 0 42 99 1 0 43100 1 1 44101 1 0 44102 1 0 44103 1 0 45104 1 0 45105 1 0 49106 1 1 50107 1 0 50108 1 0 51109 1 0 52110 1 0 M END PDB for NP0003597 (Nostocyclopeptide A1)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -6.819 -0.904 3.174 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.468 0.473 2.691 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.992 0.465 1.233 0.00 0.00 C+0 HETATM 4 C UNK 0 -7.093 -0.071 0.336 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.713 -0.308 1.079 0.00 0.00 C+0 HETATM 6 N UNK 0 -3.695 0.303 1.900 0.00 0.00 N+0 HETATM 7 C UNK 0 -2.530 0.960 1.593 0.00 0.00 C+0 HETATM 8 O UNK 0 -1.434 0.404 2.007 0.00 0.00 O+0 HETATM 9 C UNK 0 -2.240 2.219 0.863 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.386 2.886 0.251 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.126 4.155 -0.502 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.638 5.276 0.317 0.00 0.00 C+0 HETATM 13 N UNK 0 -1.852 6.337 -0.208 0.00 0.00 N+0 HETATM 14 O UNK 0 -2.899 5.363 1.548 0.00 0.00 O+0 HETATM 15 N UNK 0 -1.506 3.034 1.811 0.00 0.00 N+0 HETATM 16 C UNK 0 -0.218 3.568 1.590 0.00 0.00 C+0 HETATM 17 O UNK 0 0.051 4.712 2.032 0.00 0.00 O+0 HETATM 18 C UNK 0 0.840 2.845 0.861 0.00 0.00 C+0 HETATM 19 N UNK 0 1.022 3.397 -0.477 0.00 0.00 N+0 HETATM 20 C UNK 0 1.566 2.610 -1.511 0.00 0.00 C+0 HETATM 21 O UNK 0 1.275 2.835 -2.702 0.00 0.00 O+0 HETATM 22 C UNK 0 2.522 1.458 -1.266 0.00 0.00 C+0 HETATM 23 C UNK 0 3.838 1.927 -1.841 0.00 0.00 C+0 HETATM 24 C UNK 0 4.313 3.155 -1.161 0.00 0.00 C+0 HETATM 25 C UNK 0 5.109 3.041 -0.040 0.00 0.00 C+0 HETATM 26 C UNK 0 5.571 4.172 0.605 0.00 0.00 C+0 HETATM 27 C UNK 0 5.245 5.423 0.139 0.00 0.00 C+0 HETATM 28 O UNK 0 5.697 6.574 0.767 0.00 0.00 O+0 HETATM 29 C UNK 0 4.455 5.562 -0.976 0.00 0.00 C+0 HETATM 30 C UNK 0 3.994 4.407 -1.618 0.00 0.00 C+0 HETATM 31 N UNK 0 1.952 0.367 -1.911 0.00 0.00 N+0 HETATM 32 C UNK 0 2.199 -0.833 -1.688 0.00 0.00 C+0 HETATM 33 C UNK 0 3.161 -1.231 -0.673 0.00 0.00 C+0 HETATM 34 C UNK 0 4.240 -2.022 -1.342 0.00 0.00 C+0 HETATM 35 C UNK 0 5.358 -2.558 -0.536 0.00 0.00 C+0 HETATM 36 C UNK 0 6.306 -3.240 -1.582 0.00 0.00 C+0 HETATM 37 C UNK 0 4.926 -3.765 0.311 0.00 0.00 C+0 HETATM 38 N UNK 0 2.630 -1.885 0.481 0.00 0.00 N+0 HETATM 39 C UNK 0 1.366 -2.280 0.875 0.00 0.00 C+0 HETATM 40 O UNK 0 0.921 -1.588 1.903 0.00 0.00 O+0 HETATM 41 C UNK 0 0.404 -3.281 0.431 0.00 0.00 C+0 HETATM 42 C UNK 0 0.834 -4.722 0.599 0.00 0.00 C+0 HETATM 43 C UNK 0 0.708 -5.388 -0.750 0.00 0.00 C+0 HETATM 44 C UNK 0 1.896 -6.274 -1.061 0.00 0.00 C+0 HETATM 45 C UNK 0 0.668 -4.196 -1.696 0.00 0.00 C+0 HETATM 46 N UNK 0 -0.081 -3.227 -0.902 0.00 0.00 N+0 HETATM 47 C UNK 0 -1.138 -2.334 -1.232 0.00 0.00 C+0 HETATM 48 O UNK 0 -1.062 -1.648 -2.298 0.00 0.00 O+0 HETATM 49 C UNK 0 -2.356 -2.177 -0.349 0.00 0.00 C+0 HETATM 50 C UNK 0 -3.132 -3.463 -0.565 0.00 0.00 C+0 HETATM 51 O UNK 0 -4.333 -3.519 0.086 0.00 0.00 O+0 HETATM 52 N UNK 0 -3.135 -1.069 -0.817 0.00 0.00 N+0 HETATM 53 C UNK 0 -4.342 -0.580 -0.300 0.00 0.00 C+0 HETATM 54 O UNK 0 -5.249 -0.336 -1.180 0.00 0.00 O+0 HETATM 55 H UNK 0 -6.024 -1.238 3.901 0.00 0.00 H+0 HETATM 56 H UNK 0 -6.950 -1.639 2.345 0.00 0.00 H+0 HETATM 57 H UNK 0 -7.762 -0.916 3.787 0.00 0.00 H+0 HETATM 58 H UNK 0 -7.391 1.135 2.703 0.00 0.00 H+0 HETATM 59 H UNK 0 -5.694 0.983 3.282 0.00 0.00 H+0 HETATM 60 H UNK 0 -5.824 1.518 0.962 0.00 0.00 H+0 HETATM 61 H UNK 0 -7.004 -1.131 0.102 0.00 0.00 H+0 HETATM 62 H UNK 0 -8.050 0.035 0.935 0.00 0.00 H+0 HETATM 63 H UNK 0 -7.261 0.597 -0.535 0.00 0.00 H+0 HETATM 64 H UNK 0 -4.960 -1.331 1.527 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.923 0.186 2.950 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.512 1.883 0.038 0.00 0.00 H+0 HETATM 67 H UNK 0 -4.112 3.188 1.075 0.00 0.00 H+0 HETATM 68 H UNK 0 -4.021 2.239 -0.396 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.439 3.974 -1.381 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.082 4.521 -0.999 0.00 0.00 H+0 HETATM 71 H UNK 0 -0.945 6.565 0.229 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.178 6.879 -1.019 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.974 3.212 2.736 0.00 0.00 H+0 HETATM 74 H UNK 0 0.621 1.749 0.785 0.00 0.00 H+0 HETATM 75 H UNK 0 1.812 2.884 1.432 0.00 0.00 H+0 HETATM 76 H UNK 0 0.735 4.387 -0.634 0.00 0.00 H+0 HETATM 77 H UNK 0 2.632 1.410 -0.164 0.00 0.00 H+0 HETATM 78 H UNK 0 3.676 2.250 -2.920 0.00 0.00 H+0 HETATM 79 H UNK 0 4.614 1.166 -1.918 0.00 0.00 H+0 HETATM 80 H UNK 0 5.392 2.086 0.365 0.00 0.00 H+0 HETATM 81 H UNK 0 6.202 4.064 1.492 0.00 0.00 H+0 HETATM 82 H UNK 0 5.191 7.034 1.504 0.00 0.00 H+0 HETATM 83 H UNK 0 4.185 6.553 -1.361 0.00 0.00 H+0 HETATM 84 H UNK 0 3.379 4.572 -2.489 0.00 0.00 H+0 HETATM 85 H UNK 0 1.643 -1.554 -2.322 0.00 0.00 H+0 HETATM 86 H UNK 0 3.634 -0.239 -0.296 0.00 0.00 H+0 HETATM 87 H UNK 0 4.662 -1.367 -2.182 0.00 0.00 H+0 HETATM 88 H UNK 0 3.807 -2.878 -1.914 0.00 0.00 H+0 HETATM 89 H UNK 0 5.967 -1.849 0.017 0.00 0.00 H+0 HETATM 90 H UNK 0 7.163 -3.676 -1.030 0.00 0.00 H+0 HETATM 91 H UNK 0 5.741 -4.075 -2.034 0.00 0.00 H+0 HETATM 92 H UNK 0 6.585 -2.521 -2.357 0.00 0.00 H+0 HETATM 93 H UNK 0 5.618 -4.650 0.103 0.00 0.00 H+0 HETATM 94 H UNK 0 3.889 -4.048 0.133 0.00 0.00 H+0 HETATM 95 H UNK 0 5.153 -3.515 1.357 0.00 0.00 H+0 HETATM 96 H UNK 0 3.409 -2.063 1.218 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.523 -3.206 1.080 0.00 0.00 H+0 HETATM 98 H UNK 0 1.858 -4.828 0.969 0.00 0.00 H+0 HETATM 99 H UNK 0 0.126 -5.290 1.282 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.249 -5.940 -0.857 0.00 0.00 H+0 HETATM 101 H UNK 0 2.398 -5.958 -1.998 0.00 0.00 H+0 HETATM 102 H UNK 0 1.593 -7.349 -1.204 0.00 0.00 H+0 HETATM 103 H UNK 0 2.653 -6.255 -0.263 0.00 0.00 H+0 HETATM 104 H UNK 0 0.180 -4.458 -2.649 0.00 0.00 H+0 HETATM 105 H UNK 0 1.706 -3.877 -1.877 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.109 -2.006 0.696 0.00 0.00 H+0 HETATM 107 H UNK 0 -3.325 -3.618 -1.649 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.529 -4.352 -0.242 0.00 0.00 H+0 HETATM 109 H UNK 0 -4.275 -3.718 1.062 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.733 -0.554 -1.674 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 15 66 CONECT 10 9 11 67 68 CONECT 11 10 12 69 70 CONECT 12 11 13 14 CONECT 13 12 71 72 CONECT 14 12 CONECT 15 9 16 73 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 74 75 CONECT 19 18 20 76 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 31 77 CONECT 23 22 24 78 79 CONECT 24 23 25 30 CONECT 25 24 26 80 CONECT 26 25 27 81 CONECT 27 26 28 29 CONECT 28 27 82 CONECT 29 27 30 83 CONECT 30 29 24 84 CONECT 31 22 32 CONECT 32 31 33 85 CONECT 33 32 34 38 86 CONECT 34 33 35 87 88 CONECT 35 34 36 37 89 CONECT 36 35 90 91 92 CONECT 37 35 93 94 95 CONECT 38 33 39 96 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 46 97 CONECT 42 41 43 98 99 CONECT 43 42 44 45 100 CONECT 44 43 101 102 103 CONECT 45 43 46 104 105 CONECT 46 45 47 41 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 52 106 CONECT 50 49 51 107 108 CONECT 51 50 109 CONECT 52 49 53 110 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 10 CONECT 69 11 CONECT 70 11 CONECT 71 13 CONECT 72 13 CONECT 73 15 CONECT 74 18 CONECT 75 18 CONECT 76 19 CONECT 77 22 CONECT 78 23 CONECT 79 23 CONECT 80 25 CONECT 81 26 CONECT 82 28 CONECT 83 29 CONECT 84 30 CONECT 85 32 CONECT 86 33 CONECT 87 34 CONECT 88 34 CONECT 89 35 CONECT 90 36 CONECT 91 36 CONECT 92 36 CONECT 93 37 CONECT 94 37 CONECT 95 37 CONECT 96 38 CONECT 97 41 CONECT 98 42 CONECT 99 42 CONECT 100 43 CONECT 101 44 CONECT 102 44 CONECT 103 44 CONECT 104 45 CONECT 105 45 CONECT 106 49 CONECT 107 50 CONECT 108 50 CONECT 109 51 CONECT 110 52 MASTER 0 0 0 0 0 0 0 0 110 0 224 0 END SMILES for NP0003597 (Nostocyclopeptide A1)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])\N=C([H])/[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C1=O)C([H])([H])C([H])([H])C(=O)N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0003597 (Nostocyclopeptide A1)InChI=1S/C37H56N8O9/c1-6-22(5)32-36(53)43-28(19-46)37(54)45-18-21(4)14-29(45)35(52)41-24(13-20(2)3)16-39-27(15-23-7-9-25(47)10-8-23)33(50)40-17-31(49)42-26(34(51)44-32)11-12-30(38)48/h7-10,16,20-22,24,26-29,32,46-47H,6,11-15,17-19H2,1-5H3,(H2,38,48)(H,40,50)(H,41,52)(H,42,49)(H,43,53)(H,44,51)/b39-16-/t21-,22-,24-,26+,27-,28-,29-,32-/m0/s1 3D Structure for NP0003597 (Nostocyclopeptide A1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C37H56N8O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 756.9020 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 756.41703 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 3-[(3S,6S,12R,15S,18S,22S,23aS)-15-[(2S)-butan-2-yl]-18-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-22-methyl-3-(2-methylpropyl)-1,7,10,13,16,19-hexaoxo-1H,2H,3H,6H,7H,8H,9H,10H,11H,12H,13H,14H,15H,16H,17H,18H,19H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-12-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 3-[(3S,6S,12R,15S,18S,22S,23aS)-15-[(2S)-butan-2-yl]-18-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-22-methyl-3-(2-methylpropyl)-1,7,10,13,16,19-hexaoxo-2H,3H,6H,8H,9H,11H,12H,14H,15H,17H,18H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-12-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC2=CC=C(O)C=C2)\N=C/[C@H](CC(C)C)NC(=O)[C@@H]2C[C@H](C)CN2C(=O)[C@H](CO)NC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C37H56N8O9/c1-6-22(5)32-36(53)43-28(19-46)37(54)45-18-21(4)14-29(45)35(52)41-24(13-20(2)3)16-39-27(15-23-7-9-25(47)10-8-23)33(50)40-17-31(49)42-26(34(51)44-32)11-12-30(38)48/h7-10,16,20-22,24,26-29,32,46-47H,6,11-15,17-19H2,1-5H3,(H2,38,48)(H,40,50)(H,41,52)(H,42,49)(H,43,53)(H,44,51)/b39-16-/t21-,22-,24-,26+,27-,28-,29-,32-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | TZHROWIOAVYSMP-YOTVQMMASA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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