Showing NP-Card for [D-Asp3,Ser7]MC-LR (NP0007321)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 04:09:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:57:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0007321 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | [D-Asp3,Ser7]MC-LR | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | [D-Asp3,Ser7]MC-LR belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. [D-Asp3,Ser7]MC-LR is found in Hapalosiphon. It was first documented in 2007 (PMID: 17908306). Based on a literature review very few articles have been published on [D-Asp3,Ser7]MC-LR. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0007321 ([D-Asp3,Ser7]MC-LR)Mrv1652307012119513D 142143 0 0 0 0 999 V2000 7.3474 2.3647 1.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4979 1.1311 1.9765 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7495 0.0901 1.1190 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0738 -0.5424 1.4368 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1580 0.4622 1.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5529 1.2406 2.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5638 2.1772 2.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1713 2.3184 1.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7735 1.5319 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7655 0.5973 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6412 -0.9250 1.1858 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5361 -1.4643 2.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3799 -0.2440 0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6311 -0.6137 -0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0637 -1.7486 -1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 0.1127 -0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6208 -0.1735 -1.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3936 0.6408 -1.6896 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2365 -0.1556 -2.0475 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1425 -1.5436 -2.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2122 -2.0562 -3.2713 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4037 -2.5332 -1.0720 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0319 -3.9270 -1.4816 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2432 -4.9269 -0.3956 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2163 -6.2970 -0.8579 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5058 -6.6370 -2.0474 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 -7.8551 -2.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 -8.2462 -3.4850 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3647 -8.8679 -1.4086 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1860 -2.2345 0.1954 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5679 -2.1608 0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0862 -2.6031 1.4756 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4523 -1.5608 -0.5966 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9222 -1.5774 -0.1322 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7116 -1.9298 -1.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5903 -1.2052 -1.8626 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4731 -3.1467 -1.9510 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2588 -0.2969 0.4310 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8630 -0.0118 1.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2494 0.7369 2.5079 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1845 -0.4753 2.1529 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9433 -1.3326 1.1966 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.2558 -1.6918 1.9125 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1181 -2.5620 1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9877 -2.3940 3.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9718 0.6531 2.6597 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5354 1.6547 1.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7227 2.0393 2.0194 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8205 2.3393 0.7118 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4437 1.8942 -0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0660 3.7602 0.8735 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0941 4.7384 1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3900 5.6576 2.0194 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7387 4.7770 0.5791 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7956 4.5534 -0.8958 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7129 5.4813 -1.4121 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8236 3.8799 1.2772 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5158 3.5775 0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1871 2.3413 0.8431 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4675 4.5443 0.4688 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0979 3.9263 0.6010 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6969 3.9696 -0.6962 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8720 5.3802 -1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4293 5.8045 -2.1512 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5412 6.2859 -0.2353 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0224 3.2902 -1.7415 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5312 2.6395 -2.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0630 2.9042 -4.0325 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6243 1.6584 -2.8200 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9952 2.2404 -2.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1498 3.1501 2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3223 2.5773 0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5120 2.3445 0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7715 0.4903 0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2644 -1.4196 0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0461 -0.9233 2.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0422 1.0927 3.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8542 2.7693 3.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9697 3.0384 0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2455 1.6421 -1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4563 -0.0201 -0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8249 -1.7584 0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2979 -2.2503 2.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5257 -1.7906 2.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7534 -0.5799 3.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0723 0.6103 1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0177 -1.4626 -1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3896 -2.0811 -1.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2335 -2.6558 -0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1250 0.9543 0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8122 -0.9783 -2.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1601 1.1797 -0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6279 0.4029 -2.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5273 -2.5997 -1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0877 -3.9564 -1.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5794 -4.2443 -2.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4027 -4.6589 0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2891 -4.9207 -0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3137 -6.2296 -1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0181 -7.0018 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2183 -7.8939 -4.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3071 -8.8895 -3.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9427 -9.0103 -0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4758 -9.4385 -1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4777 -2.0634 1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1746 -0.4661 -0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3570 -1.9560 -1.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0232 -2.4178 0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0132 -3.2175 -2.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0018 0.5441 -0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9463 -1.1349 3.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4120 -2.2790 1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2536 -0.8451 0.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8394 -0.7738 2.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0431 -2.7783 1.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4149 -2.0628 0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5542 -3.4921 0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0206 -2.9562 3.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8310 -3.0476 3.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9525 -1.6247 4.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1397 0.7412 3.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7689 2.0828 0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4827 1.5407 -0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7867 1.1123 -1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3984 2.7716 -1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0598 4.0663 0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2914 5.7883 0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8294 4.8086 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0986 3.5150 -1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4030 5.8747 -2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2288 3.4436 2.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5740 4.9159 -0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4857 5.4595 1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5208 4.4778 1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1447 2.8768 0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6780 3.5023 -0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8359 7.1877 -0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0845 3.2876 -1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6225 1.0172 -3.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3588 2.3867 -1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7688 1.5876 -3.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0098 3.1839 -3.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 62 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 67 69 1 0 0 0 0 69 70 1 0 0 0 0 10 5 1 0 0 0 0 69 18 1 0 0 0 0 1 71 1 0 0 0 0 1 72 1 0 0 0 0 1 73 1 0 0 0 0 3 74 1 6 0 0 0 4 75 1 0 0 0 0 4 76 1 0 0 0 0 6 77 1 0 0 0 0 7 78 1 0 0 0 0 8 79 1 0 0 0 0 9 80 1 0 0 0 0 10 81 1 0 0 0 0 11 82 1 6 0 0 0 12 83 1 0 0 0 0 12 84 1 0 0 0 0 12 85 1 0 0 0 0 13 86 1 0 0 0 0 15 87 1 0 0 0 0 15 88 1 0 0 0 0 15 89 1 0 0 0 0 16 90 1 0 0 0 0 17 91 1 0 0 0 0 18 92 1 1 0 0 0 19 93 1 0 0 0 0 22 94 1 1 0 0 0 23 95 1 0 0 0 0 23 96 1 0 0 0 0 24 97 1 0 0 0 0 24 98 1 0 0 0 0 25 99 1 0 0 0 0 25100 1 0 0 0 0 28101 1 0 0 0 0 28102 1 0 0 0 0 29103 1 0 0 0 0 29104 1 0 0 0 0 30105 1 0 0 0 0 33106 1 0 0 0 0 33107 1 0 0 0 0 34108 1 1 0 0 0 37109 1 0 0 0 0 38110 1 0 0 0 0 41111 1 1 0 0 0 42112 1 0 0 0 0 42113 1 0 0 0 0 43114 1 1 0 0 0 44115 1 0 0 0 0 44116 1 0 0 0 0 44117 1 0 0 0 0 45118 1 0 0 0 0 45119 1 0 0 0 0 45120 1 0 0 0 0 46121 1 0 0 0 0 49122 1 6 0 0 0 50123 1 0 0 0 0 50124 1 0 0 0 0 50125 1 0 0 0 0 51126 1 0 0 0 0 54127 1 6 0 0 0 55128 1 0 0 0 0 55129 1 0 0 0 0 56130 1 0 0 0 0 57131 1 0 0 0 0 60132 1 0 0 0 0 60133 1 0 0 0 0 61134 1 0 0 0 0 61135 1 0 0 0 0 62136 1 1 0 0 0 65137 1 0 0 0 0 66138 1 0 0 0 0 69139 1 6 0 0 0 70140 1 0 0 0 0 70141 1 0 0 0 0 70142 1 0 0 0 0 M END 3D MOL for NP0007321 ([D-Asp3,Ser7]MC-LR)RDKit 3D 142143 0 0 0 0 0 0 0 0999 V2000 7.3474 2.3647 1.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4979 1.1311 1.9765 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7495 0.0901 1.1190 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0738 -0.5424 1.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1580 0.4622 1.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5529 1.2406 2.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5638 2.1772 2.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1713 2.3184 1.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7735 1.5319 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7655 0.5973 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6412 -0.9250 1.1858 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5361 -1.4643 2.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3799 -0.2440 0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6311 -0.6137 -0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0637 -1.7486 -1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 0.1127 -0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6208 -0.1735 -1.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3936 0.6408 -1.6896 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2365 -0.1556 -2.0475 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1425 -1.5436 -2.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2122 -2.0562 -3.2713 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4037 -2.5332 -1.0720 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0319 -3.9270 -1.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2432 -4.9269 -0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2163 -6.2970 -0.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5058 -6.6370 -2.0474 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 -7.8551 -2.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 -8.2462 -3.4850 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3647 -8.8679 -1.4086 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1860 -2.2345 0.1954 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5679 -2.1608 0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0862 -2.6031 1.4756 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4523 -1.5608 -0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9222 -1.5774 -0.1322 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7116 -1.9298 -1.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5903 -1.2052 -1.8626 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4731 -3.1467 -1.9510 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2588 -0.2969 0.4310 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8630 -0.0118 1.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2494 0.7369 2.5079 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1845 -0.4753 2.1529 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9433 -1.3326 1.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2558 -1.6918 1.9125 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1181 -2.5620 1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9877 -2.3940 3.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9718 0.6531 2.6597 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5354 1.6547 1.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7227 2.0393 2.0194 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8205 2.3393 0.7118 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4437 1.8942 -0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0660 3.7602 0.8735 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0941 4.7384 1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3900 5.6576 2.0194 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7387 4.7770 0.5791 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7956 4.5534 -0.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7129 5.4813 -1.4121 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8236 3.8799 1.2772 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5158 3.5775 0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1871 2.3413 0.8431 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4675 4.5443 0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0979 3.9263 0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6969 3.9696 -0.6962 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8720 5.3802 -1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4293 5.8045 -2.1512 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5412 6.2859 -0.2353 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0224 3.2902 -1.7415 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5312 2.6395 -2.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0630 2.9042 -4.0325 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6243 1.6584 -2.8200 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9952 2.2404 -2.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1498 3.1501 2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3223 2.5773 0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5120 2.3445 0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7715 0.4903 0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2644 -1.4196 0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0461 -0.9233 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1 0 7 78 1 0 8 79 1 0 9 80 1 0 10 81 1 0 11 82 1 6 12 83 1 0 12 84 1 0 12 85 1 0 13 86 1 0 15 87 1 0 15 88 1 0 15 89 1 0 16 90 1 0 17 91 1 0 18 92 1 1 19 93 1 0 22 94 1 1 23 95 1 0 23 96 1 0 24 97 1 0 24 98 1 0 25 99 1 0 25100 1 0 28101 1 0 28102 1 0 29103 1 0 29104 1 0 30105 1 0 33106 1 0 33107 1 0 34108 1 1 37109 1 0 38110 1 0 41111 1 1 42112 1 0 42113 1 0 43114 1 1 44115 1 0 44116 1 0 44117 1 0 45118 1 0 45119 1 0 45120 1 0 46121 1 0 49122 1 6 50123 1 0 50124 1 0 50125 1 0 51126 1 0 54127 1 6 55128 1 0 55129 1 0 56130 1 0 57131 1 0 60132 1 0 60133 1 0 61134 1 0 61135 1 0 62136 1 1 65137 1 0 66138 1 0 69139 1 6 70140 1 0 70141 1 0 70142 1 0 M END 3D SDF for NP0007321 ([D-Asp3,Ser7]MC-LR)Mrv1652307012119513D 142143 0 0 0 0 999 V2000 7.3474 2.3647 1.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4979 1.1311 1.9765 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7495 0.0901 1.1190 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0738 -0.5424 1.4368 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1580 0.4622 1.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5529 1.2406 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0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 3 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 22 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 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 35 37 1 0 0 0 0 34 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 41 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 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 54 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 62 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 67 69 1 0 0 0 0 69 70 1 0 0 0 0 10 5 1 0 0 0 0 69 18 1 0 0 0 0 1 71 1 0 0 0 0 1 72 1 0 0 0 0 1 73 1 0 0 0 0 3 74 1 6 0 0 0 4 75 1 0 0 0 0 4 76 1 0 0 0 0 6 77 1 0 0 0 0 7 78 1 0 0 0 0 8 79 1 0 0 0 0 9 80 1 0 0 0 0 10 81 1 0 0 0 0 11 82 1 6 0 0 0 12 83 1 0 0 0 0 12 84 1 0 0 0 0 12 85 1 0 0 0 0 13 86 1 0 0 0 0 15 87 1 0 0 0 0 15 88 1 0 0 0 0 15 89 1 0 0 0 0 16 90 1 0 0 0 0 17 91 1 0 0 0 0 18 92 1 1 0 0 0 19 93 1 0 0 0 0 22 94 1 1 0 0 0 23 95 1 0 0 0 0 23 96 1 0 0 0 0 24 97 1 0 0 0 0 24 98 1 0 0 0 0 25 99 1 0 0 0 0 25100 1 0 0 0 0 28101 1 0 0 0 0 28102 1 0 0 0 0 29103 1 0 0 0 0 29104 1 0 0 0 0 30105 1 0 0 0 0 33106 1 0 0 0 0 33107 1 0 0 0 0 34108 1 1 0 0 0 37109 1 0 0 0 0 38110 1 0 0 0 0 41111 1 1 0 0 0 42112 1 0 0 0 0 42113 1 0 0 0 0 43114 1 1 0 0 0 44115 1 0 0 0 0 44116 1 0 0 0 0 44117 1 0 0 0 0 45118 1 0 0 0 0 45119 1 0 0 0 0 45120 1 0 0 0 0 46121 1 0 0 0 0 49122 1 6 0 0 0 50123 1 0 0 0 0 50124 1 0 0 0 0 50125 1 0 0 0 0 51126 1 0 0 0 0 54127 1 6 0 0 0 55128 1 0 0 0 0 55129 1 0 0 0 0 56130 1 0 0 0 0 57131 1 0 0 0 0 60132 1 0 0 0 0 60133 1 0 0 0 0 61134 1 0 0 0 0 61135 1 0 0 0 0 62136 1 1 0 0 0 65137 1 0 0 0 0 66138 1 0 0 0 0 69139 1 6 0 0 0 70140 1 0 0 0 0 70141 1 0 0 0 0 70142 1 0 0 0 0 M END > <DATABASE_ID> NP0007321 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])C(=O)O[H])C([H])([H])O[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C47H72N10O13/c1-25(2)20-34-43(64)57-35(46(68)69)23-39(60)52-32(14-11-19-50-47(48)49)42(63)54-31(16-15-26(3)21-27(4)37(70-7)22-30-12-9-8-10-13-30)28(5)40(61)55-33(45(66)67)17-18-38(59)53-36(24-58)44(65)51-29(6)41(62)56-34/h8-10,12-13,15-16,21,25,27-29,31-37,58H,11,14,17-20,22-24H2,1-7H3,(H,51,65)(H,52,60)(H,53,59)(H,54,63)(H,55,61)(H,56,62)(H,57,64)(H,66,67)(H,68,69)(H4,48,49,50)/b16-15+,26-21+/t27-,28-,29+,31-,32-,33+,34-,35+,36-,37-/m0/s1 > <INCHI_KEY> YWSITNAXFNIQML-MJDATHQWSA-N > <FORMULA> C47H72N10O13 > <MOLECULAR_WEIGHT> 985.15 > <EXACT_MASS> 984.528032418 > <JCHEM_ACCEPTOR_COUNT> 16 > <JCHEM_ATOM_COUNT> 142 > <JCHEM_AVERAGE_POLARIZABILITY> 104.35396803433221 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 12 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-2-(hydroxymethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,19-dimethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid > <ALOGPS_LOGP> 0.21 > <JCHEM_LOGP> -3.1951082055116338 > <ALOGPS_LOGS> -4.69 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 3.682822332838518 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.048042473390984 > <JCHEM_PKA_STRONGEST_BASIC> 10.804719397894276 > <JCHEM_POLAR_SURFACE_AREA> 372.1599999999999 > <JCHEM_REFRACTIVITY> 254.9352000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 16 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.99e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-2-(hydroxymethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,19-dimethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0007321 ([D-Asp3,Ser7]MC-LR)RDKit 3D 142143 0 0 0 0 0 0 0 0999 V2000 7.3474 2.3647 1.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4979 1.1311 1.9765 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7495 0.0901 1.1190 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0738 -0.5424 1.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1580 0.4622 1.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5529 1.2406 2.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5638 2.1772 2.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1713 2.3184 1.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7735 1.5319 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7655 0.5973 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6412 -0.9250 1.1858 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5361 -1.4643 2.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3799 -0.2440 0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6311 -0.6137 -0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0637 -1.7486 -1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 0.1127 -0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6208 -0.1735 -1.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3936 0.6408 -1.6896 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2365 -0.1556 -2.0475 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1425 -1.5436 -2.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2122 -2.0562 -3.2713 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4037 -2.5332 -1.0720 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0319 -3.9270 -1.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2432 -4.9269 -0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2163 -6.2970 -0.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5058 -6.6370 -2.0474 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 -7.8551 -2.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 -8.2462 -3.4850 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3647 -8.8679 -1.4086 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1860 -2.2345 0.1954 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5679 -2.1608 0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0862 -2.6031 1.4756 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4523 -1.5608 -0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9222 -1.5774 -0.1322 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7116 -1.9298 -1.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5903 -1.2052 -1.8626 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4731 -3.1467 -1.9510 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2588 -0.2969 0.4310 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8630 -0.0118 1.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2494 0.7369 2.5079 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1845 -0.4753 2.1529 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9433 -1.3326 1.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2558 -1.6918 1.9125 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1181 -2.5620 1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9877 -2.3940 3.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9718 0.6531 2.6597 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5354 1.6547 1.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7227 2.0393 2.0194 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8205 2.3393 0.7118 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4437 1.8942 -0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0660 3.7602 0.8735 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0941 4.7384 1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3900 5.6576 2.0194 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7387 4.7770 0.5791 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7956 4.5534 -0.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7129 5.4813 -1.4121 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8236 3.8799 1.2772 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5158 3.5775 0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1871 2.3413 0.8431 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4675 4.5443 0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0979 3.9263 0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6969 3.9696 -0.6962 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8720 5.3802 -1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4293 5.8045 -2.1512 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5412 6.2859 -0.2353 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0224 3.2902 -1.7415 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5312 2.6395 -2.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0630 2.9042 -4.0325 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6243 1.6584 -2.8200 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9952 2.2404 -2.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1498 3.1501 2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3223 2.5773 0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5120 2.3445 0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7715 0.4903 0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2644 -1.4196 0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0461 -0.9233 2.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0422 1.0927 3.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8542 2.7693 3.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9697 3.0384 0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2455 1.6421 -1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4563 -0.0201 -0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8249 -1.7584 0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2979 -2.2503 2.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5257 -1.7906 2.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7534 -0.5799 3.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0723 0.6103 1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0177 -1.4626 -1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3896 -2.0811 -1.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2335 -2.6558 -0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1250 0.9543 0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8122 -0.9783 -2.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1601 1.1797 -0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6279 0.4029 -2.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5273 -2.5997 -1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0877 -3.9564 -1.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5794 -4.2443 -2.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4027 -4.6589 0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2891 -4.9207 -0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3137 -6.2296 -1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0181 -7.0018 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2183 -7.8939 -4.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3071 -8.8895 -3.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9427 -9.0103 -0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4758 -9.4385 -1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4777 -2.0634 1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1746 -0.4661 -0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3570 -1.9560 -1.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0232 -2.4178 0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0132 -3.2175 -2.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0018 0.5441 -0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9463 -1.1349 3.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4120 -2.2790 1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2536 -0.8451 0.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8394 -0.7738 2.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0431 -2.7783 1.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4149 -2.0628 0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5542 -3.4921 0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0206 -2.9562 3.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8310 -3.0476 3.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9525 -1.6247 4.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1397 0.7412 3.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7689 2.0828 0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4827 1.5407 -0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7867 1.1123 -1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3984 2.7716 -1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0598 4.0663 0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2914 5.7883 0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8294 4.8086 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0986 3.5150 -1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4030 5.8747 -2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2288 3.4436 2.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5740 4.9159 -0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4857 5.4595 1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5208 4.4778 1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1447 2.8768 0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6780 3.5023 -0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8359 7.1877 -0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0845 3.2876 -1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6225 1.0172 -3.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3588 2.3867 -1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7688 1.5876 -3.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0098 3.1839 -3.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 3 11 1 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 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 1 0 25 26 1 0 26 27 2 3 27 28 1 0 27 29 1 0 22 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 2 0 35 37 1 0 34 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 41 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 49 50 1 0 49 51 1 0 51 52 1 0 52 53 2 0 52 54 1 0 54 55 1 0 55 56 1 0 54 57 1 0 57 58 1 0 58 59 2 0 58 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 2 0 63 65 1 0 62 66 1 0 66 67 1 0 67 68 2 0 67 69 1 0 69 70 1 0 10 5 1 0 69 18 1 0 1 71 1 0 1 72 1 0 1 73 1 0 3 74 1 6 4 75 1 0 4 76 1 0 6 77 1 0 7 78 1 0 8 79 1 0 9 80 1 0 10 81 1 0 11 82 1 6 12 83 1 0 12 84 1 0 12 85 1 0 13 86 1 0 15 87 1 0 15 88 1 0 15 89 1 0 16 90 1 0 17 91 1 0 18 92 1 1 19 93 1 0 22 94 1 1 23 95 1 0 23 96 1 0 24 97 1 0 24 98 1 0 25 99 1 0 25100 1 0 28101 1 0 28102 1 0 29103 1 0 29104 1 0 30105 1 0 33106 1 0 33107 1 0 34108 1 1 37109 1 0 38110 1 0 41111 1 1 42112 1 0 42113 1 0 43114 1 1 44115 1 0 44116 1 0 44117 1 0 45118 1 0 45119 1 0 45120 1 0 46121 1 0 49122 1 6 50123 1 0 50124 1 0 50125 1 0 51126 1 0 54127 1 6 55128 1 0 55129 1 0 56130 1 0 57131 1 0 60132 1 0 60133 1 0 61134 1 0 61135 1 0 62136 1 1 65137 1 0 66138 1 0 69139 1 6 70140 1 0 70141 1 0 70142 1 0 M END PDB for NP0007321 ([D-Asp3,Ser7]MC-LR)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 7.347 2.365 1.325 0.00 0.00 C+0 HETATM 2 O UNK 0 7.498 1.131 1.976 0.00 0.00 O+0 HETATM 3 C UNK 0 7.750 0.090 1.119 0.00 0.00 C+0 HETATM 4 C UNK 0 9.074 -0.542 1.437 0.00 0.00 C+0 HETATM 5 C UNK 0 10.158 0.462 1.297 0.00 0.00 C+0 HETATM 6 C UNK 0 10.553 1.241 2.360 0.00 0.00 C+0 HETATM 7 C UNK 0 11.564 2.177 2.229 0.00 0.00 C+0 HETATM 8 C UNK 0 12.171 2.318 1.013 0.00 0.00 C+0 HETATM 9 C UNK 0 11.774 1.532 -0.064 0.00 0.00 C+0 HETATM 10 C UNK 0 10.765 0.597 0.064 0.00 0.00 C+0 HETATM 11 C UNK 0 6.641 -0.925 1.186 0.00 0.00 C+0 HETATM 12 C UNK 0 6.536 -1.464 2.605 0.00 0.00 C+0 HETATM 13 C UNK 0 5.380 -0.244 0.812 0.00 0.00 C+0 HETATM 14 C UNK 0 4.631 -0.614 -0.217 0.00 0.00 C+0 HETATM 15 C UNK 0 5.064 -1.749 -1.027 0.00 0.00 C+0 HETATM 16 C UNK 0 3.422 0.113 -0.492 0.00 0.00 C+0 HETATM 17 C UNK 0 2.621 -0.174 -1.492 0.00 0.00 C+0 HETATM 18 C UNK 0 1.394 0.641 -1.690 0.00 0.00 C+0 HETATM 19 N UNK 0 0.237 -0.156 -2.047 0.00 0.00 N+0 HETATM 20 C UNK 0 0.143 -1.544 -2.137 0.00 0.00 C+0 HETATM 21 O UNK 0 -0.212 -2.056 -3.271 0.00 0.00 O+0 HETATM 22 C UNK 0 0.404 -2.533 -1.072 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.032 -3.927 -1.482 0.00 0.00 C+0 HETATM 24 C UNK 0 0.243 -4.927 -0.396 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.216 -6.297 -0.858 0.00 0.00 C+0 HETATM 26 N UNK 0 0.506 -6.637 -2.047 0.00 0.00 N+0 HETATM 27 C UNK 0 0.782 -7.855 -2.311 0.00 0.00 C+0 HETATM 28 N UNK 0 1.500 -8.246 -3.485 0.00 0.00 N+0 HETATM 29 N UNK 0 0.365 -8.868 -1.409 0.00 0.00 N+0 HETATM 30 N UNK 0 -0.186 -2.235 0.195 0.00 0.00 N+0 HETATM 31 C UNK 0 -1.568 -2.161 0.414 0.00 0.00 C+0 HETATM 32 O UNK 0 -2.086 -2.603 1.476 0.00 0.00 O+0 HETATM 33 C UNK 0 -2.452 -1.561 -0.597 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.922 -1.577 -0.132 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.712 -1.930 -1.341 0.00 0.00 C+0 HETATM 36 O UNK 0 -5.590 -1.205 -1.863 0.00 0.00 O+0 HETATM 37 O UNK 0 -4.473 -3.147 -1.951 0.00 0.00 O+0 HETATM 38 N UNK 0 -4.259 -0.297 0.431 0.00 0.00 N+0 HETATM 39 C UNK 0 -4.863 -0.012 1.660 0.00 0.00 C+0 HETATM 40 O UNK 0 -4.249 0.737 2.508 0.00 0.00 O+0 HETATM 41 C UNK 0 -6.184 -0.475 2.153 0.00 0.00 C+0 HETATM 42 C UNK 0 -6.943 -1.333 1.197 0.00 0.00 C+0 HETATM 43 C UNK 0 -8.256 -1.692 1.913 0.00 0.00 C+0 HETATM 44 C UNK 0 -9.118 -2.562 1.045 0.00 0.00 C+0 HETATM 45 C UNK 0 -7.988 -2.394 3.211 0.00 0.00 C+0 HETATM 46 N UNK 0 -6.972 0.653 2.660 0.00 0.00 N+0 HETATM 47 C UNK 0 -7.535 1.655 1.837 0.00 0.00 C+0 HETATM 48 O UNK 0 -8.723 2.039 2.019 0.00 0.00 O+0 HETATM 49 C UNK 0 -6.821 2.339 0.712 0.00 0.00 C+0 HETATM 50 C UNK 0 -7.444 1.894 -0.620 0.00 0.00 C+0 HETATM 51 N UNK 0 -7.066 3.760 0.874 0.00 0.00 N+0 HETATM 52 C UNK 0 -6.094 4.738 1.176 0.00 0.00 C+0 HETATM 53 O UNK 0 -6.390 5.658 2.019 0.00 0.00 O+0 HETATM 54 C UNK 0 -4.739 4.777 0.579 0.00 0.00 C+0 HETATM 55 C UNK 0 -4.796 4.553 -0.896 0.00 0.00 C+0 HETATM 56 O UNK 0 -5.713 5.481 -1.412 0.00 0.00 O+0 HETATM 57 N UNK 0 -3.824 3.880 1.277 0.00 0.00 N+0 HETATM 58 C UNK 0 -2.516 3.578 0.871 0.00 0.00 C+0 HETATM 59 O UNK 0 -2.187 2.341 0.843 0.00 0.00 O+0 HETATM 60 C UNK 0 -1.468 4.544 0.469 0.00 0.00 C+0 HETATM 61 C UNK 0 -0.098 3.926 0.601 0.00 0.00 C+0 HETATM 62 C UNK 0 0.697 3.970 -0.696 0.00 0.00 C+0 HETATM 63 C UNK 0 0.872 5.380 -1.074 0.00 0.00 C+0 HETATM 64 O UNK 0 0.429 5.805 -2.151 0.00 0.00 O+0 HETATM 65 O UNK 0 1.541 6.286 -0.235 0.00 0.00 O+0 HETATM 66 N UNK 0 -0.022 3.290 -1.742 0.00 0.00 N+0 HETATM 67 C UNK 0 0.531 2.640 -2.862 0.00 0.00 C+0 HETATM 68 O UNK 0 0.063 2.904 -4.032 0.00 0.00 O+0 HETATM 69 C UNK 0 1.624 1.658 -2.820 0.00 0.00 C+0 HETATM 70 C UNK 0 2.995 2.240 -2.732 0.00 0.00 C+0 HETATM 71 H UNK 0 7.150 3.150 2.065 0.00 0.00 H+0 HETATM 72 H UNK 0 8.322 2.577 0.830 0.00 0.00 H+0 HETATM 73 H UNK 0 6.512 2.345 0.603 0.00 0.00 H+0 HETATM 74 H UNK 0 7.771 0.490 0.077 0.00 0.00 H+0 HETATM 75 H UNK 0 9.264 -1.420 0.769 0.00 0.00 H+0 HETATM 76 H UNK 0 9.046 -0.923 2.487 0.00 0.00 H+0 HETATM 77 H UNK 0 10.042 1.093 3.303 0.00 0.00 H+0 HETATM 78 H UNK 0 11.854 2.769 3.063 0.00 0.00 H+0 HETATM 79 H UNK 0 12.970 3.038 0.855 0.00 0.00 H+0 HETATM 80 H UNK 0 12.245 1.642 -1.013 0.00 0.00 H+0 HETATM 81 H UNK 0 10.456 -0.020 -0.790 0.00 0.00 H+0 HETATM 82 H UNK 0 6.825 -1.758 0.472 0.00 0.00 H+0 HETATM 83 H UNK 0 7.298 -2.250 2.777 0.00 0.00 H+0 HETATM 84 H UNK 0 5.526 -1.791 2.869 0.00 0.00 H+0 HETATM 85 H UNK 0 6.753 -0.580 3.275 0.00 0.00 H+0 HETATM 86 H UNK 0 5.072 0.610 1.437 0.00 0.00 H+0 HETATM 87 H UNK 0 6.018 -1.463 -1.537 0.00 0.00 H+0 HETATM 88 H UNK 0 4.390 -2.081 -1.819 0.00 0.00 H+0 HETATM 89 H UNK 0 5.234 -2.656 -0.385 0.00 0.00 H+0 HETATM 90 H UNK 0 3.125 0.954 0.157 0.00 0.00 H+0 HETATM 91 H UNK 0 2.812 -0.978 -2.189 0.00 0.00 H+0 HETATM 92 H UNK 0 1.160 1.180 -0.764 0.00 0.00 H+0 HETATM 93 H UNK 0 -0.628 0.403 -2.273 0.00 0.00 H+0 HETATM 94 H UNK 0 1.527 -2.600 -1.003 0.00 0.00 H+0 HETATM 95 H UNK 0 -1.088 -3.956 -1.812 0.00 0.00 H+0 HETATM 96 H UNK 0 0.579 -4.244 -2.372 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.403 -4.659 0.479 0.00 0.00 H+0 HETATM 98 H UNK 0 1.289 -4.921 -0.078 0.00 0.00 H+0 HETATM 99 H UNK 0 -1.314 -6.230 -1.025 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.018 -7.002 -0.019 0.00 0.00 H+0 HETATM 101 H UNK 0 1.218 -7.894 -4.414 0.00 0.00 H+0 HETATM 102 H UNK 0 2.307 -8.890 -3.382 0.00 0.00 H+0 HETATM 103 H UNK 0 0.943 -9.010 -0.551 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.476 -9.438 -1.595 0.00 0.00 H+0 HETATM 105 H UNK 0 0.478 -2.063 1.012 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.175 -0.466 -0.669 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.357 -1.956 -1.606 0.00 0.00 H+0 HETATM 108 H UNK 0 -4.023 -2.418 0.572 0.00 0.00 H+0 HETATM 109 H UNK 0 -4.013 -3.217 -2.848 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.002 0.544 -0.176 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.946 -1.135 3.029 0.00 0.00 H+0 HETATM 112 H UNK 0 -6.412 -2.279 1.071 0.00 0.00 H+0 HETATM 113 H UNK 0 -7.254 -0.845 0.270 0.00 0.00 H+0 HETATM 114 H UNK 0 -8.839 -0.774 2.131 0.00 0.00 H+0 HETATM 115 H UNK 0 -10.043 -2.778 1.595 0.00 0.00 H+0 HETATM 116 H UNK 0 -9.415 -2.063 0.097 0.00 0.00 H+0 HETATM 117 H UNK 0 -8.554 -3.492 0.844 0.00 0.00 H+0 HETATM 118 H UNK 0 -7.021 -2.956 3.155 0.00 0.00 H+0 HETATM 119 H UNK 0 -8.831 -3.048 3.449 0.00 0.00 H+0 HETATM 120 H UNK 0 -7.952 -1.625 4.018 0.00 0.00 H+0 HETATM 121 H UNK 0 -7.140 0.741 3.689 0.00 0.00 H+0 HETATM 122 H UNK 0 -5.769 2.083 0.669 0.00 0.00 H+0 HETATM 123 H UNK 0 -8.483 1.541 -0.460 0.00 0.00 H+0 HETATM 124 H UNK 0 -6.787 1.112 -1.038 0.00 0.00 H+0 HETATM 125 H UNK 0 -7.398 2.772 -1.290 0.00 0.00 H+0 HETATM 126 H UNK 0 -8.060 4.066 0.751 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.291 5.788 0.721 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.829 4.809 -1.384 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.099 3.515 -1.097 0.00 0.00 H+0 HETATM 130 H UNK 0 -5.403 5.875 -2.266 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.229 3.444 2.165 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.574 4.916 -0.567 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.486 5.460 1.105 0.00 0.00 H+0 HETATM 134 H UNK 0 0.521 4.478 1.359 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.145 2.877 0.996 0.00 0.00 H+0 HETATM 136 H UNK 0 1.678 3.502 -0.472 0.00 0.00 H+0 HETATM 137 H UNK 0 1.836 7.188 -0.564 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.085 3.288 -1.661 0.00 0.00 H+0 HETATM 139 H UNK 0 1.623 1.017 -3.743 0.00 0.00 H+0 HETATM 140 H UNK 0 3.359 2.387 -1.710 0.00 0.00 H+0 HETATM 141 H UNK 0 3.769 1.588 -3.227 0.00 0.00 H+0 HETATM 142 H UNK 0 3.010 3.184 -3.330 0.00 0.00 H+0 CONECT 1 2 71 72 73 CONECT 2 1 3 CONECT 3 2 4 11 74 CONECT 4 3 5 75 76 CONECT 5 4 6 10 CONECT 6 5 7 77 CONECT 7 6 8 78 CONECT 8 7 9 79 CONECT 9 8 10 80 CONECT 10 9 5 81 CONECT 11 3 12 13 82 CONECT 12 11 83 84 85 CONECT 13 11 14 86 CONECT 14 13 15 16 CONECT 15 14 87 88 89 CONECT 16 14 17 90 CONECT 17 16 18 91 CONECT 18 17 19 69 92 CONECT 19 18 20 93 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 30 94 CONECT 23 22 24 95 96 CONECT 24 23 25 97 98 CONECT 25 24 26 99 100 CONECT 26 25 27 CONECT 27 26 28 29 CONECT 28 27 101 102 CONECT 29 27 103 104 CONECT 30 22 31 105 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 106 107 CONECT 34 33 35 38 108 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 109 CONECT 38 34 39 110 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 46 111 CONECT 42 41 43 112 113 CONECT 43 42 44 45 114 CONECT 44 43 115 116 117 CONECT 45 43 118 119 120 CONECT 46 41 47 121 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 51 122 CONECT 50 49 123 124 125 CONECT 51 49 52 126 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 57 127 CONECT 55 54 56 128 129 CONECT 56 55 130 CONECT 57 54 58 131 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 61 132 133 CONECT 61 60 62 134 135 CONECT 62 61 63 66 136 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 137 CONECT 66 62 67 138 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 18 139 CONECT 70 69 140 141 142 CONECT 71 1 CONECT 72 1 CONECT 73 1 CONECT 74 3 CONECT 75 4 CONECT 76 4 CONECT 77 6 CONECT 78 7 CONECT 79 8 CONECT 80 9 CONECT 81 10 CONECT 82 11 CONECT 83 12 CONECT 84 12 CONECT 85 12 CONECT 86 13 CONECT 87 15 CONECT 88 15 CONECT 89 15 CONECT 90 16 CONECT 91 17 CONECT 92 18 CONECT 93 19 CONECT 94 22 CONECT 95 23 CONECT 96 23 CONECT 97 24 CONECT 98 24 CONECT 99 25 CONECT 100 25 CONECT 101 28 CONECT 102 28 CONECT 103 29 CONECT 104 29 CONECT 105 30 CONECT 106 33 CONECT 107 33 CONECT 108 34 CONECT 109 37 CONECT 110 38 CONECT 111 41 CONECT 112 42 CONECT 113 42 CONECT 114 43 CONECT 115 44 CONECT 116 44 CONECT 117 44 CONECT 118 45 CONECT 119 45 CONECT 120 45 CONECT 121 46 CONECT 122 49 CONECT 123 50 CONECT 124 50 CONECT 125 50 CONECT 126 51 CONECT 127 54 CONECT 128 55 CONECT 129 55 CONECT 130 56 CONECT 131 57 CONECT 132 60 CONECT 133 60 CONECT 134 61 CONECT 135 61 CONECT 136 62 CONECT 137 65 CONECT 138 66 CONECT 139 69 CONECT 140 70 CONECT 141 70 CONECT 142 70 MASTER 0 0 0 0 0 0 0 0 142 0 286 0 END SMILES for NP0007321 ([D-Asp3,Ser7]MC-LR)[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])C(=O)O[H])C([H])([H])O[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0007321 ([D-Asp3,Ser7]MC-LR)InChI=1S/C47H72N10O13/c1-25(2)20-34-43(64)57-35(46(68)69)23-39(60)52-32(14-11-19-50-47(48)49)42(63)54-31(16-15-26(3)21-27(4)37(70-7)22-30-12-9-8-10-13-30)28(5)40(61)55-33(45(66)67)17-18-38(59)53-36(24-58)44(65)51-29(6)41(62)56-34/h8-10,12-13,15-16,21,25,27-29,31-37,58H,11,14,17-20,22-24H2,1-7H3,(H,51,65)(H,52,60)(H,53,59)(H,54,63)(H,55,61)(H,56,62)(H,57,64)(H,66,67)(H,68,69)(H4,48,49,50)/b16-15+,26-21+/t27-,28-,29+,31-,32-,33+,34-,35+,36-,37-/m0/s1 3D Structure for NP0007321 ([D-Asp3,Ser7]MC-LR) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C47H72N10O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 985.1500 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 984.52803 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-2-(hydroxymethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,19-dimethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-2-(hydroxymethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,19-dimethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C47H72N10O13/c1-25(2)20-34-43(64)57-35(46(68)69)23-39(60)52-32(14-11-19-50-47(48)49)42(63)54-31(16-15-26(3)21-27(4)37(70-7)22-30-12-9-8-10-13-30)28(5)40(61)55-33(45(66)67)17-18-38(59)53-36(24-58)44(65)51-29(6)41(62)56-34/h8-10,12-13,15-16,21,25,27-29,31-37,58H,11,14,17-20,22-24H2,1-7H3,(H,51,65)(H,52,60)(H,53,59)(H,54,63)(H,55,61)(H,56,62)(H,57,64)(H,66,67)(H,68,69)(H4,48,49,50)/b16-15+,26-21+/t27-,28-,29+,31-,32-,33+,34-,35+,36-,37-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | YWSITNAXFNIQML-MJDATHQWSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Peptidomimetics | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Hybrid peptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Hybrid peptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aromatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA028690 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 146684720 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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