Showing NP-Card for Nostocyclopeptide A2 (NP0003598)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 00:48:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:46:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003598 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Nostocyclopeptide A2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Nostocyclopeptide A2 is found in Nostoc. It was first documented in 2001 (PMID: 11170666). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0003598 (Nostocyclopeptide A2)Mrv1652307012117103D 111114 0 0 0 0 999 V2000 6.9599 -2.6248 0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9309 -1.5445 0.7045 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9609 -1.3782 -0.4118 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7883 -0.9759 -1.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8689 -0.3665 -0.1889 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5089 0.9396 -0.0085 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9525 2.1821 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 2.9579 -1.0860 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 2.6941 -0.0124 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8168 3.5909 1.1911 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7301 4.7428 0.9282 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8683 5.5801 2.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6959 6.7395 2.0903 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 5.2333 3.1957 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0486 3.3901 -1.1296 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7121 3.7694 -1.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2852 3.6245 -2.5328 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2292 4.3005 -0.3442 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6853 3.3841 0.6546 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3830 2.2086 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3226 1.2468 1.2561 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2207 2.0258 -0.8389 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5995 2.1612 -0.3656 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7557 3.5387 0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1232 4.6424 -0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2666 5.8959 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0374 6.0474 1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1798 7.3149 2.0348 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6727 4.9814 2.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5332 3.7317 1.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5905 1.2181 -1.6265 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5249 0.1023 -2.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5236 -0.8193 -1.5626 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8550 -0.7628 -2.2805 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8331 -1.7289 -1.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6872 -1.4232 -0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5879 -2.3332 -0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6734 -3.6258 -0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8253 -3.9418 -1.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9443 -3.0289 -2.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5707 -1.1855 -0.1997 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8899 -2.2911 0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5342 -2.0995 1.6319 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6310 -3.5234 -0.2199 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9075 -4.8046 0.5446 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5093 -5.7983 -0.5460 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7146 -6.9237 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6514 -5.0386 -1.5262 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3078 -3.8307 -0.7182 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8960 -3.1609 -0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 -2.6646 -1.6150 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7363 -2.8863 0.6520 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4521 -3.7095 1.8842 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3695 -5.0353 1.5413 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8545 -1.4902 1.0086 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9933 -0.6738 0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3555 -0.0965 2.0656 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6860 -2.6183 1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4264 -2.5238 -0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4403 -3.6037 0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4936 -0.6520 0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4177 -1.8701 1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5991 -2.3900 -0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1015 -0.5737 -2.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2591 -1.8761 -2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5767 -0.2519 -1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2734 -0.3774 -1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4787 0.8989 0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9136 1.8746 0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3239 2.9400 1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8768 3.9074 1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3452 5.4229 0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7713 4.3847 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6295 6.7026 1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3695 7.6340 2.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7249 3.6599 -1.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1012 4.7973 -0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2909 5.1911 0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4724 3.6243 1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0815 3.0801 -1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9852 1.5136 0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2942 2.2538 -1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3128 4.5615 -1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5581 6.7295 -0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0221 7.4669 3.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4989 5.1376 3.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2429 2.9223 2.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7310 -0.2014 -2.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1301 -1.8175 -2.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2566 0.2526 -2.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7370 -1.0974 -3.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6499 -0.4403 -0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2564 -2.0893 0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3708 -4.3552 -0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8594 -4.9217 -2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2900 -3.3007 -3.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1564 -0.6235 0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3321 -3.6266 -1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3378 -4.9176 1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0102 -4.8538 0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4344 -6.1561 -1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7381 -6.8692 1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3694 -6.8722 -0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1059 -7.8827 -0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1769 -5.5718 -1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3357 -4.5973 -2.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7710 -3.2916 0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6639 -3.3450 2.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3958 -3.6291 2.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0087 -5.1947 0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9506 -1.0416 1.3553 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 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 33 41 1 0 0 0 0 41 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 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 52 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 56 5 1 0 0 0 0 30 24 1 0 0 0 0 40 35 1 0 0 0 0 49 44 1 0 0 0 0 1 58 1 0 0 0 0 1 59 1 0 0 0 0 1 60 1 0 0 0 0 2 61 1 0 0 0 0 2 62 1 0 0 0 0 3 63 1 6 0 0 0 4 64 1 0 0 0 0 4 65 1 0 0 0 0 4 66 1 0 0 0 0 5 67 1 6 0 0 0 6 68 1 0 0 0 0 9 69 1 1 0 0 0 10 70 1 0 0 0 0 10 71 1 0 0 0 0 11 72 1 0 0 0 0 11 73 1 0 0 0 0 13 74 1 0 0 0 0 13 75 1 0 0 0 0 15 76 1 0 0 0 0 18 77 1 0 0 0 0 18 78 1 0 0 0 0 19 79 1 0 0 0 0 22 80 1 6 0 0 0 23 81 1 0 0 0 0 23 82 1 0 0 0 0 25 83 1 0 0 0 0 26 84 1 0 0 0 0 28 85 1 0 0 0 0 29 86 1 0 0 0 0 30 87 1 0 0 0 0 32 88 1 0 0 0 0 33 89 1 6 0 0 0 34 90 1 0 0 0 0 34 91 1 0 0 0 0 36 92 1 0 0 0 0 37 93 1 0 0 0 0 38 94 1 0 0 0 0 39 95 1 0 0 0 0 40 96 1 0 0 0 0 41 97 1 0 0 0 0 44 98 1 6 0 0 0 45 99 1 0 0 0 0 45100 1 0 0 0 0 46101 1 6 0 0 0 47102 1 0 0 0 0 47103 1 0 0 0 0 47104 1 0 0 0 0 48105 1 0 0 0 0 48106 1 0 0 0 0 52107 1 6 0 0 0 53108 1 0 0 0 0 53109 1 0 0 0 0 54110 1 0 0 0 0 55111 1 0 0 0 0 M END 3D MOL for NP0003598 (Nostocyclopeptide A2)RDKit 3D 111114 0 0 0 0 0 0 0 0999 V2000 6.9599 -2.6248 0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9309 -1.5445 0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9609 -1.3782 -0.4118 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7883 -0.9759 -1.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8689 -0.3665 -0.1889 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5089 0.9396 -0.0085 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9525 2.1821 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 2.9579 -1.0860 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 2.6941 -0.0124 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8168 3.5909 1.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7301 4.7428 0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8683 5.5801 2.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6959 6.7395 2.0903 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 5.2333 3.1957 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0486 3.3901 -1.1296 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7121 3.7694 -1.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2852 3.6245 -2.5328 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2292 4.3005 -0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6853 3.3841 0.6546 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3830 2.2086 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3226 1.2468 1.2561 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2207 2.0258 -0.8389 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5995 2.1612 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7557 3.5387 0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1232 4.6424 -0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2666 5.8959 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0374 6.0474 1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1798 7.3149 2.0348 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6727 4.9814 2.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5332 3.7317 1.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5905 1.2181 -1.6265 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5249 0.1023 -2.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5236 -0.8193 -1.5626 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8550 -0.7628 -2.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8331 -1.7289 -1.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6872 -1.4232 -0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5879 -2.3332 -0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6734 -3.6258 -0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8253 -3.9418 -1.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9443 -3.0289 -2.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5707 -1.1855 -0.1997 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8899 -2.2911 0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5342 -2.0995 1.6319 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6310 -3.5234 -0.2199 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9075 -4.8046 0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5093 -5.7983 -0.5460 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7146 -6.9237 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6514 -5.0386 -1.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3078 -3.8307 -0.7182 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8960 -3.1609 -0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 -2.6646 -1.6150 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7363 -2.8863 0.6520 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4521 -3.7095 1.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3695 -5.0353 1.5413 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8545 -1.4902 1.0086 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9933 -0.6738 0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3555 -0.0965 2.0656 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6860 -2.6183 1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4264 -2.5238 -0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4403 -3.6037 0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4936 -0.6520 0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4177 -1.8701 1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5991 -2.3900 -0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1015 -0.5737 -2.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2591 -1.8761 -2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5767 -0.2519 -1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2734 -0.3774 -1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4787 0.8989 0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9136 1.8746 0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3239 2.9400 1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8768 3.9074 1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3452 5.4229 0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7713 4.3847 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6295 6.7026 1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3695 7.6340 2.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7249 3.6599 -1.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1012 4.7973 -0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2909 5.1911 0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4724 3.6243 1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0815 3.0801 -1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9852 1.5136 0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2942 2.2538 -1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3128 4.5615 -1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5581 6.7295 -0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0221 7.4669 3.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4989 5.1376 3.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2429 2.9223 2.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7310 -0.2014 -2.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1301 -1.8175 -2.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2566 0.2526 -2.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7370 -1.0974 -3.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6499 -0.4403 -0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2564 -2.0893 0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3708 -4.3552 -0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8594 -4.9217 -2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2900 -3.3007 -3.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1564 -0.6235 0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3321 -3.6266 -1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3378 -4.9176 1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0102 -4.8538 0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4344 -6.1561 -1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7381 -6.8692 1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3694 -6.8722 -0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1059 -7.8827 -0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1769 -5.5718 -1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3357 -4.5973 -2.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7710 -3.2916 0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6639 -3.3450 2.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3958 -3.6291 2.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0087 -5.1947 0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9506 -1.0416 1.3553 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 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 33 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 46 48 1 0 48 49 1 0 49 50 1 0 50 51 2 0 50 52 1 0 52 53 1 0 53 54 1 0 52 55 1 0 55 56 1 0 56 57 2 0 56 5 1 0 30 24 1 0 40 35 1 0 49 44 1 0 1 58 1 0 1 59 1 0 1 60 1 0 2 61 1 0 2 62 1 0 3 63 1 6 4 64 1 0 4 65 1 0 4 66 1 0 5 67 1 6 6 68 1 0 9 69 1 1 10 70 1 0 10 71 1 0 11 72 1 0 11 73 1 0 13 74 1 0 13 75 1 0 15 76 1 0 18 77 1 0 18 78 1 0 19 79 1 0 22 80 1 6 23 81 1 0 23 82 1 0 25 83 1 0 26 84 1 0 28 85 1 0 29 86 1 0 30 87 1 0 32 88 1 0 33 89 1 6 34 90 1 0 34 91 1 0 36 92 1 0 37 93 1 0 38 94 1 0 39 95 1 0 40 96 1 0 41 97 1 0 44 98 1 6 45 99 1 0 45100 1 0 46101 1 6 47102 1 0 47103 1 0 47104 1 0 48105 1 0 48106 1 0 52107 1 6 53108 1 0 53109 1 0 54110 1 0 55111 1 0 M END 3D SDF for NP0003598 (Nostocyclopeptide A2)Mrv1652307012117103D 111114 0 0 0 0 999 V2000 6.9599 -2.6248 0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9309 -1.5445 0.7045 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9609 -1.3782 -0.4118 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7883 -0.9759 -1.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8689 -0.3665 -0.1889 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5089 0.9396 -0.0085 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9525 2.1821 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 2.9579 -1.0860 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 2.6941 -0.0124 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8168 3.5909 1.1911 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7301 4.7428 0.9282 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8683 5.5801 2.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6959 6.7395 2.0903 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 5.2333 3.1957 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0486 3.3901 -1.1296 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7121 3.7694 -1.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2852 3.6245 -2.5328 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2292 4.3005 -0.3442 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6853 3.3841 0.6546 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3830 2.2086 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3226 1.2468 1.2561 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2207 2.0258 -0.8389 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5995 2.1612 -0.3656 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7557 3.5387 0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1232 4.6424 -0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2666 5.8959 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0374 6.0474 1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1798 7.3149 2.0348 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6727 4.9814 2.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5332 3.7317 1.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5905 1.2181 -1.6265 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5249 0.1023 -2.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5236 -0.8193 -1.5626 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8550 -0.7628 -2.2805 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8331 -1.7289 -1.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6872 -1.4232 -0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5879 -2.3332 -0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6734 -3.6258 -0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8253 -3.9418 -1.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9443 -3.0289 -2.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5707 -1.1855 -0.1997 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8899 -2.2911 0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5342 -2.0995 1.6319 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6310 -3.5234 -0.2199 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9075 -4.8046 0.5446 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5093 -5.7983 -0.5460 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7146 -6.9237 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6514 -5.0386 -1.5262 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3078 -3.8307 -0.7182 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8960 -3.1609 -0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 -2.6646 -1.6150 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7363 -2.8863 0.6520 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4521 -3.7095 1.8842 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3695 -5.0353 1.5413 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8545 -1.4902 1.0086 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9933 -0.6738 0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3555 -0.0965 2.0656 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6860 -2.6183 1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4264 -2.5238 -0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4403 -3.6037 0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4936 -0.6520 0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4177 -1.8701 1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5991 -2.3900 -0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1015 -0.5737 -2.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2591 -1.8761 -2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5767 -0.2519 -1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2734 -0.3774 -1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4787 0.8989 0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9136 1.8746 0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3239 2.9400 1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8768 3.9074 1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3452 5.4229 0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7713 4.3847 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6295 6.7026 1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3695 7.6340 2.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7249 3.6599 -1.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1012 4.7973 -0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2909 5.1911 0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4724 3.6243 1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0815 3.0801 -1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9852 1.5136 0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2942 2.2538 -1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3128 4.5615 -1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5581 6.7295 -0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0221 7.4669 3.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4989 5.1376 3.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2429 2.9223 2.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7310 -0.2014 -2.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1301 -1.8175 -2.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2566 0.2526 -2.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7370 -1.0974 -3.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6499 -0.4403 -0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2564 -2.0893 0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3708 -4.3552 -0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8594 -4.9217 -2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2900 -3.3007 -3.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1564 -0.6235 0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3321 -3.6266 -1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3378 -4.9176 1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0102 -4.8538 0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4344 -6.1561 -1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7381 -6.8692 1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3694 -6.8722 -0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1059 -7.8827 -0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1769 -5.5718 -1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3357 -4.5973 -2.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7710 -3.2916 0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6639 -3.3450 2.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3958 -3.6291 2.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0087 -5.1947 0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9506 -1.0416 1.3553 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 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 33 41 1 0 0 0 0 41 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 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 52 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 56 5 1 0 0 0 0 30 24 1 0 0 0 0 40 35 1 0 0 0 0 49 44 1 0 0 0 0 1 58 1 0 0 0 0 1 59 1 0 0 0 0 1 60 1 0 0 0 0 2 61 1 0 0 0 0 2 62 1 0 0 0 0 3 63 1 6 0 0 0 4 64 1 0 0 0 0 4 65 1 0 0 0 0 4 66 1 0 0 0 0 5 67 1 6 0 0 0 6 68 1 0 0 0 0 9 69 1 1 0 0 0 10 70 1 0 0 0 0 10 71 1 0 0 0 0 11 72 1 0 0 0 0 11 73 1 0 0 0 0 13 74 1 0 0 0 0 13 75 1 0 0 0 0 15 76 1 0 0 0 0 18 77 1 0 0 0 0 18 78 1 0 0 0 0 19 79 1 0 0 0 0 22 80 1 6 0 0 0 23 81 1 0 0 0 0 23 82 1 0 0 0 0 25 83 1 0 0 0 0 26 84 1 0 0 0 0 28 85 1 0 0 0 0 29 86 1 0 0 0 0 30 87 1 0 0 0 0 32 88 1 0 0 0 0 33 89 1 6 0 0 0 34 90 1 0 0 0 0 34 91 1 0 0 0 0 36 92 1 0 0 0 0 37 93 1 0 0 0 0 38 94 1 0 0 0 0 39 95 1 0 0 0 0 40 96 1 0 0 0 0 41 97 1 0 0 0 0 44 98 1 6 0 0 0 45 99 1 0 0 0 0 45100 1 0 0 0 0 46101 1 6 0 0 0 47102 1 0 0 0 0 47103 1 0 0 0 0 47104 1 0 0 0 0 48105 1 0 0 0 0 48106 1 0 0 0 0 52107 1 6 0 0 0 53108 1 0 0 0 0 53109 1 0 0 0 0 54110 1 0 0 0 0 55111 1 0 0 0 0 M END > <DATABASE_ID> NP0003598 > <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])C1=C([H])C([H])=C([H])C([H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C40H54N8O9/c1-4-24(3)35-39(56)46-31(22-49)40(57)48-21-23(2)16-32(48)38(55)44-27(17-25-8-6-5-7-9-25)19-42-30(18-26-10-12-28(50)13-11-26)36(53)43-20-34(52)45-29(37(54)47-35)14-15-33(41)51/h5-13,19,23-24,27,29-32,35,49-50H,4,14-18,20-22H2,1-3H3,(H2,41,51)(H,43,53)(H,44,55)(H,45,52)(H,46,56)(H,47,54)/b42-19-/t23-,24-,27-,29+,30-,31-,32-,35-/m0/s1 > <INCHI_KEY> OYHPNVXZUBWKJE-NDJHOONXSA-N > <FORMULA> C40H54N8O9 > <MOLECULAR_WEIGHT> 790.919 > <EXACT_MASS> 790.401375351 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 111 > <JCHEM_AVERAGE_POLARIZABILITY> 82.27386124634398 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 8 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 3-[(12R,15S,18S,22S,23aS)-3-benzyl-15-[(2S)-butan-2-yl]-18-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-22-methyl-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> 1.28 > <JCHEM_LOGP> -0.8916229303333326 > <ALOGPS_LOGS> -4.26 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.63413682569258 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.49989823045534 > <JCHEM_PKA_STRONGEST_BASIC> 3.7045790251190205 > <JCHEM_POLAR_SURFACE_AREA> 261.71999999999997 > <JCHEM_REFRACTIVITY> 207.02990000000005 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.32e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> 3-[(12R,15S,18S,22S,23aS)-3-benzyl-15-[(2S)-butan-2-yl]-18-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-22-methyl-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 NP0003598 (Nostocyclopeptide A2)RDKit 3D 111114 0 0 0 0 0 0 0 0999 V2000 6.9599 -2.6248 0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9309 -1.5445 0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9609 -1.3782 -0.4118 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7883 -0.9759 -1.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8689 -0.3665 -0.1889 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5089 0.9396 -0.0085 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9525 2.1821 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 2.9579 -1.0860 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 2.6941 -0.0124 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8168 3.5909 1.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7301 4.7428 0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8683 5.5801 2.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6959 6.7395 2.0903 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 5.2333 3.1957 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0486 3.3901 -1.1296 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7121 3.7694 -1.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2852 3.6245 -2.5328 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2292 4.3005 -0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6853 3.3841 0.6546 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3830 2.2086 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3226 1.2468 1.2561 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2207 2.0258 -0.8389 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5995 2.1612 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7557 3.5387 0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1232 4.6424 -0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2666 5.8959 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0374 6.0474 1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1798 7.3149 2.0348 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6727 4.9814 2.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5332 3.7317 1.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5905 1.2181 -1.6265 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5249 0.1023 -2.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5236 -0.8193 -1.5626 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8550 -0.7628 -2.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8331 -1.7289 -1.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6872 -1.4232 -0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5879 -2.3332 -0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6734 -3.6258 -0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8253 -3.9418 -1.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9443 -3.0289 -2.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5707 -1.1855 -0.1997 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8899 -2.2911 0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5342 -2.0995 1.6319 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6310 -3.5234 -0.2199 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9075 -4.8046 0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5093 -5.7983 -0.5460 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7146 -6.9237 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6514 -5.0386 -1.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3078 -3.8307 -0.7182 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8960 -3.1609 -0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 -2.6646 -1.6150 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7363 -2.8863 0.6520 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4521 -3.7095 1.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3695 -5.0353 1.5413 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8545 -1.4902 1.0086 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9933 -0.6738 0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3555 -0.0965 2.0656 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6860 -2.6183 1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4264 -2.5238 -0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4403 -3.6037 0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4936 -0.6520 0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4177 -1.8701 1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5991 -2.3900 -0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1015 -0.5737 -2.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2591 -1.8761 -2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5767 -0.2519 -1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2734 -0.3774 -1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4787 0.8989 0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9136 1.8746 0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3239 2.9400 1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8768 3.9074 1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3452 5.4229 0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7713 4.3847 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6295 6.7026 1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3695 7.6340 2.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7249 3.6599 -1.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1012 4.7973 -0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2909 5.1911 0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4724 3.6243 1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0815 3.0801 -1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9852 1.5136 0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2942 2.2538 -1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3128 4.5615 -1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5581 6.7295 -0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0221 7.4669 3.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4989 5.1376 3.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2429 2.9223 2.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7310 -0.2014 -2.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1301 -1.8175 -2.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2566 0.2526 -2.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7370 -1.0974 -3.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6499 -0.4403 -0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2564 -2.0893 0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3708 -4.3552 -0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8594 -4.9217 -2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2900 -3.3007 -3.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1564 -0.6235 0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3321 -3.6266 -1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3378 -4.9176 1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0102 -4.8538 0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4344 -6.1561 -1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7381 -6.8692 1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3694 -6.8722 -0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1059 -7.8827 -0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1769 -5.5718 -1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3357 -4.5973 -2.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7710 -3.2916 0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6639 -3.3450 2.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3958 -3.6291 2.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0087 -5.1947 0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9506 -1.0416 1.3553 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 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 33 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 46 48 1 0 48 49 1 0 49 50 1 0 50 51 2 0 50 52 1 0 52 53 1 0 53 54 1 0 52 55 1 0 55 56 1 0 56 57 2 0 56 5 1 0 30 24 1 0 40 35 1 0 49 44 1 0 1 58 1 0 1 59 1 0 1 60 1 0 2 61 1 0 2 62 1 0 3 63 1 6 4 64 1 0 4 65 1 0 4 66 1 0 5 67 1 6 6 68 1 0 9 69 1 1 10 70 1 0 10 71 1 0 11 72 1 0 11 73 1 0 13 74 1 0 13 75 1 0 15 76 1 0 18 77 1 0 18 78 1 0 19 79 1 0 22 80 1 6 23 81 1 0 23 82 1 0 25 83 1 0 26 84 1 0 28 85 1 0 29 86 1 0 30 87 1 0 32 88 1 0 33 89 1 6 34 90 1 0 34 91 1 0 36 92 1 0 37 93 1 0 38 94 1 0 39 95 1 0 40 96 1 0 41 97 1 0 44 98 1 6 45 99 1 0 45100 1 0 46101 1 6 47102 1 0 47103 1 0 47104 1 0 48105 1 0 48106 1 0 52107 1 6 53108 1 0 53109 1 0 54110 1 0 55111 1 0 M END PDB for NP0003598 (Nostocyclopeptide A2)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 6.960 -2.625 0.414 0.00 0.00 C+0 HETATM 2 C UNK 0 5.931 -1.545 0.705 0.00 0.00 C+0 HETATM 3 C UNK 0 4.961 -1.378 -0.412 0.00 0.00 C+0 HETATM 4 C UNK 0 5.788 -0.976 -1.660 0.00 0.00 C+0 HETATM 5 C UNK 0 3.869 -0.367 -0.189 0.00 0.00 C+0 HETATM 6 N UNK 0 4.509 0.940 -0.009 0.00 0.00 N+0 HETATM 7 C UNK 0 3.953 2.182 -0.371 0.00 0.00 C+0 HETATM 8 O UNK 0 4.679 2.958 -1.086 0.00 0.00 O+0 HETATM 9 C UNK 0 2.611 2.694 -0.012 0.00 0.00 C+0 HETATM 10 C UNK 0 2.817 3.591 1.191 0.00 0.00 C+0 HETATM 11 C UNK 0 3.730 4.743 0.928 0.00 0.00 C+0 HETATM 12 C UNK 0 3.868 5.580 2.172 0.00 0.00 C+0 HETATM 13 N UNK 0 4.696 6.739 2.090 0.00 0.00 N+0 HETATM 14 O UNK 0 3.269 5.233 3.196 0.00 0.00 O+0 HETATM 15 N UNK 0 2.049 3.390 -1.130 0.00 0.00 N+0 HETATM 16 C UNK 0 0.712 3.769 -1.329 0.00 0.00 C+0 HETATM 17 O UNK 0 0.285 3.624 -2.533 0.00 0.00 O+0 HETATM 18 C UNK 0 -0.229 4.301 -0.344 0.00 0.00 C+0 HETATM 19 N UNK 0 -0.685 3.384 0.655 0.00 0.00 N+0 HETATM 20 C UNK 0 -1.383 2.209 0.409 0.00 0.00 C+0 HETATM 21 O UNK 0 -1.323 1.247 1.256 0.00 0.00 O+0 HETATM 22 C UNK 0 -2.221 2.026 -0.839 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.599 2.161 -0.366 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.756 3.539 0.259 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.123 4.642 -0.475 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.267 5.896 0.102 0.00 0.00 C+0 HETATM 27 C UNK 0 -4.037 6.047 1.439 0.00 0.00 C+0 HETATM 28 O UNK 0 -4.180 7.315 2.035 0.00 0.00 O+0 HETATM 29 C UNK 0 -3.673 4.981 2.197 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.533 3.732 1.605 0.00 0.00 C+0 HETATM 31 N UNK 0 -1.591 1.218 -1.627 0.00 0.00 N+0 HETATM 32 C UNK 0 -1.525 0.102 -2.060 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.524 -0.819 -1.563 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.855 -0.763 -2.281 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.833 -1.729 -1.720 0.00 0.00 C+0 HETATM 36 C UNK 0 -5.687 -1.423 -0.684 0.00 0.00 C+0 HETATM 37 C UNK 0 -6.588 -2.333 -0.183 0.00 0.00 C+0 HETATM 38 C UNK 0 -6.673 -3.626 -0.714 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.825 -3.942 -1.749 0.00 0.00 C+0 HETATM 40 C UNK 0 -4.944 -3.029 -2.229 0.00 0.00 C+0 HETATM 41 N UNK 0 -2.571 -1.186 -0.200 0.00 0.00 N+0 HETATM 42 C UNK 0 -1.890 -2.291 0.438 0.00 0.00 C+0 HETATM 43 O UNK 0 -1.534 -2.099 1.632 0.00 0.00 O+0 HETATM 44 C UNK 0 -1.631 -3.523 -0.220 0.00 0.00 C+0 HETATM 45 C UNK 0 -1.908 -4.805 0.545 0.00 0.00 C+0 HETATM 46 C UNK 0 -1.509 -5.798 -0.546 0.00 0.00 C+0 HETATM 47 C UNK 0 -0.715 -6.924 0.030 0.00 0.00 C+0 HETATM 48 C UNK 0 -0.651 -5.039 -1.526 0.00 0.00 C+0 HETATM 49 N UNK 0 -0.308 -3.831 -0.718 0.00 0.00 N+0 HETATM 50 C UNK 0 0.896 -3.161 -0.515 0.00 0.00 C+0 HETATM 51 O UNK 0 1.393 -2.665 -1.615 0.00 0.00 O+0 HETATM 52 C UNK 0 1.736 -2.886 0.652 0.00 0.00 C+0 HETATM 53 C UNK 0 1.452 -3.709 1.884 0.00 0.00 C+0 HETATM 54 O UNK 0 1.369 -5.035 1.541 0.00 0.00 O+0 HETATM 55 N UNK 0 1.855 -1.490 1.009 0.00 0.00 N+0 HETATM 56 C UNK 0 2.993 -0.674 0.969 0.00 0.00 C+0 HETATM 57 O UNK 0 3.356 -0.097 2.066 0.00 0.00 O+0 HETATM 58 H UNK 0 7.686 -2.618 1.265 0.00 0.00 H+0 HETATM 59 H UNK 0 7.426 -2.524 -0.564 0.00 0.00 H+0 HETATM 60 H UNK 0 6.440 -3.604 0.453 0.00 0.00 H+0 HETATM 61 H UNK 0 6.494 -0.652 0.957 0.00 0.00 H+0 HETATM 62 H UNK 0 5.418 -1.870 1.653 0.00 0.00 H+0 HETATM 63 H UNK 0 4.599 -2.390 -0.685 0.00 0.00 H+0 HETATM 64 H UNK 0 5.101 -0.574 -2.443 0.00 0.00 H+0 HETATM 65 H UNK 0 6.259 -1.876 -2.105 0.00 0.00 H+0 HETATM 66 H UNK 0 6.577 -0.252 -1.386 0.00 0.00 H+0 HETATM 67 H UNK 0 3.273 -0.377 -1.153 0.00 0.00 H+0 HETATM 68 H UNK 0 5.479 0.899 0.440 0.00 0.00 H+0 HETATM 69 H UNK 0 1.914 1.875 0.274 0.00 0.00 H+0 HETATM 70 H UNK 0 3.324 2.940 1.965 0.00 0.00 H+0 HETATM 71 H UNK 0 1.877 3.907 1.678 0.00 0.00 H+0 HETATM 72 H UNK 0 3.345 5.423 0.143 0.00 0.00 H+0 HETATM 73 H UNK 0 4.771 4.385 0.729 0.00 0.00 H+0 HETATM 74 H UNK 0 5.630 6.703 1.634 0.00 0.00 H+0 HETATM 75 H UNK 0 4.370 7.634 2.488 0.00 0.00 H+0 HETATM 76 H UNK 0 2.725 3.660 -1.916 0.00 0.00 H+0 HETATM 77 H UNK 0 -1.101 4.797 -0.868 0.00 0.00 H+0 HETATM 78 H UNK 0 0.291 5.191 0.129 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.472 3.624 1.674 0.00 0.00 H+0 HETATM 80 H UNK 0 -2.082 3.080 -1.332 0.00 0.00 H+0 HETATM 81 H UNK 0 -3.985 1.514 0.405 0.00 0.00 H+0 HETATM 82 H UNK 0 -4.294 2.254 -1.243 0.00 0.00 H+0 HETATM 83 H UNK 0 -4.313 4.561 -1.534 0.00 0.00 H+0 HETATM 84 H UNK 0 -4.558 6.729 -0.522 0.00 0.00 H+0 HETATM 85 H UNK 0 -4.022 7.467 3.007 0.00 0.00 H+0 HETATM 86 H UNK 0 -3.499 5.138 3.253 0.00 0.00 H+0 HETATM 87 H UNK 0 -3.243 2.922 2.259 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.731 -0.201 -2.810 0.00 0.00 H+0 HETATM 89 H UNK 0 -2.130 -1.817 -2.005 0.00 0.00 H+0 HETATM 90 H UNK 0 -4.257 0.253 -2.431 0.00 0.00 H+0 HETATM 91 H UNK 0 -3.737 -1.097 -3.365 0.00 0.00 H+0 HETATM 92 H UNK 0 -5.650 -0.440 -0.251 0.00 0.00 H+0 HETATM 93 H UNK 0 -7.256 -2.089 0.632 0.00 0.00 H+0 HETATM 94 H UNK 0 -7.371 -4.355 -0.337 0.00 0.00 H+0 HETATM 95 H UNK 0 -5.859 -4.922 -2.185 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.290 -3.301 -3.042 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.156 -0.624 0.463 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.332 -3.627 -1.124 0.00 0.00 H+0 HETATM 99 H UNK 0 -1.338 -4.918 1.468 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.010 -4.854 0.733 0.00 0.00 H+0 HETATM 101 H UNK 0 -2.434 -6.156 -1.068 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.738 -6.869 1.149 0.00 0.00 H+0 HETATM 103 H UNK 0 0.369 -6.872 -0.247 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.106 -7.883 -0.344 0.00 0.00 H+0 HETATM 105 H UNK 0 0.177 -5.572 -1.938 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.336 -4.597 -2.315 0.00 0.00 H+0 HETATM 107 H UNK 0 2.771 -3.292 0.349 0.00 0.00 H+0 HETATM 108 H UNK 0 0.664 -3.345 2.531 0.00 0.00 H+0 HETATM 109 H UNK 0 2.396 -3.629 2.516 0.00 0.00 H+0 HETATM 110 H UNK 0 2.009 -5.195 0.799 0.00 0.00 H+0 HETATM 111 H UNK 0 0.951 -1.042 1.355 0.00 0.00 H+0 CONECT 1 2 58 59 60 CONECT 2 1 3 61 62 CONECT 3 2 4 5 63 CONECT 4 3 64 65 66 CONECT 5 3 6 56 67 CONECT 6 5 7 68 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 15 69 CONECT 10 9 11 70 71 CONECT 11 10 12 72 73 CONECT 12 11 13 14 CONECT 13 12 74 75 CONECT 14 12 CONECT 15 9 16 76 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 77 78 CONECT 19 18 20 79 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 31 80 CONECT 23 22 24 81 82 CONECT 24 23 25 30 CONECT 25 24 26 83 CONECT 26 25 27 84 CONECT 27 26 28 29 CONECT 28 27 85 CONECT 29 27 30 86 CONECT 30 29 24 87 CONECT 31 22 32 CONECT 32 31 33 88 CONECT 33 32 34 41 89 CONECT 34 33 35 90 91 CONECT 35 34 36 40 CONECT 36 35 37 92 CONECT 37 36 38 93 CONECT 38 37 39 94 CONECT 39 38 40 95 CONECT 40 39 35 96 CONECT 41 33 42 97 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 49 98 CONECT 45 44 46 99 100 CONECT 46 45 47 48 101 CONECT 47 46 102 103 104 CONECT 48 46 49 105 106 CONECT 49 48 50 44 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 55 107 CONECT 53 52 54 108 109 CONECT 54 53 110 CONECT 55 52 56 111 CONECT 56 55 57 5 CONECT 57 56 CONECT 58 1 CONECT 59 1 CONECT 60 1 CONECT 61 2 CONECT 62 2 CONECT 63 3 CONECT 64 4 CONECT 65 4 CONECT 66 4 CONECT 67 5 CONECT 68 6 CONECT 69 9 CONECT 70 10 CONECT 71 10 CONECT 72 11 CONECT 73 11 CONECT 74 13 CONECT 75 13 CONECT 76 15 CONECT 77 18 CONECT 78 18 CONECT 79 19 CONECT 80 22 CONECT 81 23 CONECT 82 23 CONECT 83 25 CONECT 84 26 CONECT 85 28 CONECT 86 29 CONECT 87 30 CONECT 88 32 CONECT 89 33 CONECT 90 34 CONECT 91 34 CONECT 92 36 CONECT 93 37 CONECT 94 38 CONECT 95 39 CONECT 96 40 CONECT 97 41 CONECT 98 44 CONECT 99 45 CONECT 100 45 CONECT 101 46 CONECT 102 47 CONECT 103 47 CONECT 104 47 CONECT 105 48 CONECT 106 48 CONECT 107 52 CONECT 108 53 CONECT 109 53 CONECT 110 54 CONECT 111 55 MASTER 0 0 0 0 0 0 0 0 111 0 228 0 END SMILES for NP0003598 (Nostocyclopeptide A2)[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])C1=C([H])C([H])=C([H])C([H])=C1[H] INCHI for NP0003598 (Nostocyclopeptide A2)InChI=1S/C40H54N8O9/c1-4-24(3)35-39(56)46-31(22-49)40(57)48-21-23(2)16-32(48)38(55)44-27(17-25-8-6-5-7-9-25)19-42-30(18-26-10-12-28(50)13-11-26)36(53)43-20-34(52)45-29(37(54)47-35)14-15-33(41)51/h5-13,19,23-24,27,29-32,35,49-50H,4,14-18,20-22H2,1-3H3,(H2,41,51)(H,43,53)(H,44,55)(H,45,52)(H,46,56)(H,47,54)/b42-19-/t23-,24-,27-,29+,30-,31-,32-,35-/m0/s1 3D Structure for NP0003598 (Nostocyclopeptide A2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C40H54N8O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 790.9190 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 790.40138 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 3-[(12R,15S,18S,22S,23aS)-3-benzyl-15-[(2S)-butan-2-yl]-18-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-22-methyl-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-[(12R,15S,18S,22S,23aS)-3-benzyl-15-[(2S)-butan-2-yl]-18-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-22-methyl-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](CC2=CC=CC=C2)NC(=O)[C@@H]2C[C@H](C)CN2C(=O)[C@H](CO)NC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C40H54N8O9/c1-4-24(3)35-39(56)46-31(22-49)40(57)48-21-23(2)16-32(48)38(55)44-27(17-25-8-6-5-7-9-25)19-42-30(18-26-10-12-28(50)13-11-26)36(53)43-20-34(52)45-29(37(54)47-35)14-15-33(41)51/h5-13,19,23-24,27,29-32,35,49-50H,4,14-18,20-22H2,1-3H3,(H2,41,51)(H,43,53)(H,44,55)(H,45,52)(H,46,56)(H,47,54)/b42-19-/t23-,24-,27-,29+,30-,31-,32-,35-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | OYHPNVXZUBWKJE-NDJHOONXSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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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