Showing NP-Card for [D-Asp3,D-MeO-Glu6]MC-LR (NP0005123)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:27:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:51:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0005123 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | [D-Asp3,D-MeO-Glu6]MC-LR | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | [D-Asp3,D-MeO-Glu6]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,D-MeO-Glu6]MC-LR is found in Anabaena. It was first documented in 1992 (PMID: 1485341). Based on a literature review very few articles have been published on [D-Asp3,D-MeO-Glu6]MC-LR. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0005123 ([D-Asp3,D-MeO-Glu6]MC-LR)
Mrv1652307012118003D
145146 0 0 0 0 999 V2000
-4.7715 -4.8413 1.8234 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3959 -4.0880 0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9193 -2.7336 1.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2343 -2.6204 2.1216 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1417 -1.5998 0.2289 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3817 -1.1020 -0.2758 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6800 -1.7209 -1.6571 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2662 0.3699 -0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2348 0.6755 -1.2288 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0983 1.3784 -0.0866 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5387 1.7262 1.2590 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9646 1.2934 1.4764 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5709 1.6042 2.7909 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9413 1.0070 4.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7616 3.1094 2.9813 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6018 1.2467 2.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6024 -0.0065 2.5409 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6873 2.0258 3.0347 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7355 2.9738 2.5066 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9109 3.5123 3.6641 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1644 3.1303 4.8104 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9029 4.4109 3.4267 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7486 2.3151 1.5531 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3792 2.2798 2.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2401 1.8841 3.3207 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2176 2.6675 1.3763 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0748 2.3523 -0.0333 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9675 3.1685 -0.7250 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5323 4.6358 -0.5721 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5748 5.4812 -1.2561 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7385 5.1960 -2.6503 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8850 5.4002 -3.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3687 5.9637 -3.2507 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1608 5.0814 -4.9352 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0123 0.8955 -0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5541 0.1814 0.6455 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6262 0.2232 -1.3316 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9732 0.2416 -1.7737 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9981 0.3242 -0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2739 0.5268 -0.9771 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2754 0.6007 0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7678 0.4716 1.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5382 0.8010 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6582 0.9000 0.8205 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1947 2.3472 0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7906 -0.0284 0.6097 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5111 -1.4818 0.6645 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9682 -2.0044 1.9263 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7724 -2.2866 3.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2364 -2.8160 4.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8961 -3.0650 4.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0900 -2.7822 3.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6316 -2.2604 2.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7403 0.2213 1.6475 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9354 0.5858 1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3063 -0.9926 -2.6372 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8653 -0.7902 -4.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8365 -2.2497 -2.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7679 -2.9481 -1.4450 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3908 -3.0396 -2.9960 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2284 -4.3717 -3.6046 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6670 -5.1568 -3.1885 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0378 -4.7969 -4.6352 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8380 -6.0802 -5.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8170 -2.9143 -2.4534 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1740 -4.0187 -1.5031 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6127 -4.3931 -1.6086 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0528 -4.4666 -2.8084 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4775 -4.6578 -0.5400 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5630 -5.5984 -0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7237 -4.4644 2.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1378 -5.8609 1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2588 -1.0505 -0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2805 -1.3525 0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5759 2.8603 1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9649 0.1587 1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6393 1.6981 0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6303 1.1997 2.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9272 -0.1042 3.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0165 1.4521 4.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6600 1.1339 4.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6357 3.4193 2.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9821 3.2328 4.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8411 3.6640 2.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6858 1.9080 4.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1916 3.8357 2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8588 4.9783 2.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1470 1.2908 1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7202 2.8999 0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5228 3.1831 1.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0566 2.6630 -0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8186 2.9778 -1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9948 3.0114 -0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4346 4.7296 -1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4202 4.9088 0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3019 6.5649 -1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5746 5.3806 -0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4228 6.8285 -2.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2460 5.5151 -3.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7461 4.2495 -5.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8009 5.6901 -5.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0158 -0.4171 -1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0893 1.0909 -2.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7031 0.2163 0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5717 0.6375 -2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1857 -0.5061 1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9987 1.2536 1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5127 0.4062 2.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7863 0.9104 -1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3318 0.7994 1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3331 3.0424 0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7218 2.3957 -0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8608 2.5617 1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2860 0.1642 -0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4636 -2.0404 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8552 -1.7227 -0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8353 -2.1079 2.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8909 -3.0357 5.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4533 -3.4754 5.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0300 -2.9707 3.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9782 -2.0692 1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7259 0.7898 1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2930 -0.2622 0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8102 1.5174 0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4387 -0.9680 -2.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8287 -1.7684 -4.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8662 -0.3252 -4.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6443 -0.1746 -4.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1974 -3.0126 -0.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3645 -2.3110 -3.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2524 -6.3242 -5.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3783 -6.8079 -4.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2950 -6.1360 -6.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9866 -1.9220 -2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5469 -2.9810 -3.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5537 -4.9298 -1.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9458 -3.6645 -0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6555 -5.8753 -1.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5515 -5.1790 -0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3704 -6.5586 -0.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
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8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
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11 16 1 0 0 0 0
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54 55 1 0 0 0 0
38 56 1 0 0 0 0
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67 68 1 0 0 0 0
68 69 2 0 0 0 0
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70 2 1 0 0 0 0
53 48 1 0 0 0 0
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M END
3D MOL for NP0005123 ([D-Asp3,D-MeO-Glu6]MC-LR)
RDKit 3D
145146 0 0 0 0 0 0 0 0999 V2000
-4.7715 -4.8413 1.8234 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3959 -4.0880 0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9193 -2.7336 1.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2343 -2.6204 2.1216 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1417 -1.5998 0.2289 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3817 -1.1020 -0.2758 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6800 -1.7209 -1.6571 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2662 0.3699 -0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2348 0.6755 -1.2288 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0983 1.3784 -0.0866 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5387 1.7262 1.2590 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9646 1.2934 1.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5709 1.6042 2.7909 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9413 1.0070 4.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7616 3.1094 2.9813 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6018 1.2467 2.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6024 -0.0065 2.5409 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6873 2.0258 3.0347 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7355 2.9738 2.5066 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9109 3.5123 3.6641 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1644 3.1303 4.8104 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9029 4.4109 3.4267 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7486 2.3151 1.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3792 2.2798 2.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2401 1.8841 3.3207 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2176 2.6675 1.3763 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0748 2.3523 -0.0333 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9675 3.1685 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5323 4.6358 -0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5748 5.4812 -1.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7385 5.1960 -2.6503 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8850 5.4002 -3.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3687 5.9637 -3.2507 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1608 5.0814 -4.9352 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0123 0.8955 -0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5541 0.1814 0.6455 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6262 0.2232 -1.3316 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9732 0.2416 -1.7737 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9981 0.3242 -0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2739 0.5268 -0.9771 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2754 0.6007 0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7678 0.4716 1.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5382 0.8010 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6582 0.9000 0.8205 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1947 2.3472 0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7906 -0.0284 0.6097 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5111 -1.4818 0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9682 -2.0044 1.9263 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7724 -2.2866 3.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2364 -2.8160 4.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8961 -3.0650 4.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0900 -2.7822 3.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6316 -2.2604 2.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7403 0.2213 1.6475 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9354 0.5858 1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3063 -0.9926 -2.6372 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8653 -0.7902 -4.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8365 -2.2497 -2.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7679 -2.9481 -1.4450 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5556 -2.7676 -1.9430 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3908 -3.0396 -2.9960 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2284 -4.3717 -3.6046 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6670 -5.1568 -3.1885 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0378 -4.7969 -4.6352 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8380 -6.0802 -5.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8170 -2.9143 -2.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1740 -4.0187 -1.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6127 -4.3931 -1.6086 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0528 -4.4666 -2.8084 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5630 -5.5984 -0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2805 -1.3525 0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7833 -1.7061 -2.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5759 2.8603 1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9649 0.1587 1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6393 1.6981 0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.9272 -0.1042 3.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0165 1.4521 4.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6600 1.1339 4.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6357 3.4193 2.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9821 3.2328 4.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8411 3.6640 2.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6858 1.9080 4.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1916 3.8357 2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8588 4.9783 2.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1470 1.2908 1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7202 2.8999 0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4346 4.7296 -1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4202 4.9088 0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3019 6.5649 -1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5746 5.3806 -0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4228 6.8285 -2.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2460 5.5151 -3.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7461 4.2495 -5.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8009 5.6901 -5.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0158 -0.4171 -1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0893 1.0909 -2.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7031 0.2163 0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5717 0.6375 -2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1857 -0.5061 1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9987 1.2536 1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5127 0.4062 2.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7863 0.9104 -1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3318 0.7994 1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3331 3.0424 0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7218 2.3957 -0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8608 2.5617 1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2860 0.1642 -0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.0300 -2.9707 3.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9782 -2.0692 1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7259 0.7898 1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2930 -0.2622 0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8102 1.5174 0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4387 -0.9680 -2.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8287 -1.7684 -4.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.3704 -6.5586 -0.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
13 15 1 0
11 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
19 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 2 3
32 33 1 0
32 34 1 0
27 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 2 0
40 41 1 0
41 42 1 0
41 43 2 0
43 44 1 0
44 45 1 0
44 46 1 0
46 47 1 0
47 48 1 0
48 49 2 0
49 50 1 0
50 51 2 0
51 52 1 0
52 53 2 0
46 54 1 0
54 55 1 0
38 56 1 0
56 57 1 0
56 58 1 0
58 59 2 0
58 60 1 0
60 61 1 0
61 62 1 0
62 63 2 0
62 64 1 0
64 65 1 0
61 66 1 0
66 67 1 0
67 68 1 0
68 69 2 0
68 70 1 0
70 71 1 0
70 2 1 0
53 48 1 0
1 72 1 0
1 73 1 0
5 74 1 0
6 75 1 1
7 76 1 0
7 77 1 0
7 78 1 0
10 79 1 0
11 80 1 6
12 81 1 0
12 82 1 0
13 83 1 6
14 84 1 0
14 85 1 0
14 86 1 0
15 87 1 0
15 88 1 0
15 89 1 0
18 90 1 0
19 91 1 6
22 92 1 0
23 93 1 0
23 94 1 0
26 95 1 0
27 96 1 6
28 97 1 0
28 98 1 0
29 99 1 0
29100 1 0
30101 1 0
30102 1 0
33103 1 0
33104 1 0
34105 1 0
34106 1 0
37107 1 0
38108 1 6
39109 1 0
40110 1 0
42111 1 0
42112 1 0
42113 1 0
43114 1 0
44115 1 1
45116 1 0
45117 1 0
45118 1 0
46119 1 6
47120 1 0
47121 1 0
49122 1 0
50123 1 0
51124 1 0
52125 1 0
53126 1 0
55127 1 0
55128 1 0
55129 1 0
56130 1 6
57131 1 0
57132 1 0
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60134 1 0
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65136 1 0
65137 1 0
65138 1 0
66139 1 0
66140 1 0
67141 1 0
67142 1 0
71143 1 0
71144 1 0
71145 1 0
M END
3D SDF for NP0005123 ([D-Asp3,D-MeO-Glu6]MC-LR)
Mrv1652307012118003D
145146 0 0 0 0 999 V2000
-4.7715 -4.8413 1.8234 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3959 -4.0880 0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9193 -2.7336 1.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.6800 -1.7209 -1.6571 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2662 0.3699 -0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2348 0.6755 -1.2288 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0983 1.3784 -0.0866 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5387 1.7262 1.2590 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9646 1.2934 1.4764 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5709 1.6042 2.7909 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9413 1.0070 4.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7616 3.1094 2.9813 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6018 1.2467 2.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6024 -0.0065 2.5409 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6873 2.0258 3.0347 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7355 2.9738 2.5066 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9109 3.5123 3.6641 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1644 3.1303 4.8104 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9029 4.4109 3.4267 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7486 2.3151 1.5531 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3792 2.2798 2.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2401 1.8841 3.3207 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.5323 4.6358 -0.5721 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5748 5.4812 -1.2561 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.3687 5.9637 -3.2507 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.0123 0.8955 -0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5541 0.1814 0.6455 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.9981 0.3242 -0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2739 0.5268 -0.9771 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2754 0.6007 0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7678 0.4716 1.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5382 0.8010 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6582 0.9000 0.8205 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1947 2.3472 0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7906 -0.0284 0.6097 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5111 -1.4818 0.6645 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9682 -2.0044 1.9263 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7724 -2.2866 3.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2364 -2.8160 4.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8961 -3.0650 4.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0900 -2.7822 3.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6316 -2.2604 2.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7403 0.2213 1.6475 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9354 0.5858 1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3063 -0.9926 -2.6372 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8653 -0.7902 -4.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8365 -2.2497 -2.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7679 -2.9481 -1.4450 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3908 -3.0396 -2.9960 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2284 -4.3717 -3.6046 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6670 -5.1568 -3.1885 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0378 -4.7969 -4.6352 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8380 -6.0802 -5.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8170 -2.9143 -2.4534 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1740 -4.0187 -1.5031 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6127 -4.3931 -1.6086 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0528 -4.4666 -2.8084 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5630 -5.5984 -0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7237 -4.4644 2.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1378 -5.8609 1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2588 -1.0505 -0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2805 -1.3525 0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.6393 1.6981 0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6303 1.1997 2.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9272 -0.1042 3.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0165 1.4521 4.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6600 1.1339 4.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6357 3.4193 2.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9821 3.2328 4.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8411 3.6640 2.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6858 1.9080 4.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1916 3.8357 2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8588 4.9783 2.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1470 1.2908 1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7202 2.8999 0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5228 3.1831 1.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0566 2.6630 -0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9948 3.0114 -0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4346 4.7296 -1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4202 4.9088 0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3019 6.5649 -1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5746 5.3806 -0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4228 6.8285 -2.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2460 5.5151 -3.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7461 4.2495 -5.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8009 5.6901 -5.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.0893 1.0909 -2.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7031 0.2163 0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5717 0.6375 -2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.9987 1.2536 1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.7863 0.9104 -1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.7259 0.7898 1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2930 -0.2622 0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8102 1.5174 0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 8 1 0 0 0 0
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32 33 1 0 0 0 0
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27 35 1 0 0 0 0
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34106 1 0 0 0 0
37107 1 0 0 0 0
38108 1 6 0 0 0
39109 1 0 0 0 0
40110 1 0 0 0 0
42111 1 0 0 0 0
42112 1 0 0 0 0
42113 1 0 0 0 0
43114 1 0 0 0 0
44115 1 1 0 0 0
45116 1 0 0 0 0
45117 1 0 0 0 0
45118 1 0 0 0 0
46119 1 6 0 0 0
47120 1 0 0 0 0
47121 1 0 0 0 0
49122 1 0 0 0 0
50123 1 0 0 0 0
51124 1 0 0 0 0
52125 1 0 0 0 0
53126 1 0 0 0 0
55127 1 0 0 0 0
55128 1 0 0 0 0
55129 1 0 0 0 0
56130 1 6 0 0 0
57131 1 0 0 0 0
57132 1 0 0 0 0
57133 1 0 0 0 0
60134 1 0 0 0 0
61135 1 6 0 0 0
65136 1 0 0 0 0
65137 1 0 0 0 0
65138 1 0 0 0 0
66139 1 0 0 0 0
66140 1 0 0 0 0
67141 1 0 0 0 0
67142 1 0 0 0 0
71143 1 0 0 0 0
71144 1 0 0 0 0
71145 1 0 0 0 0
M END
> <DATABASE_ID>
NP0005123
> <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(=C([H])[H])N(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)OC([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C49H74N10O12/c1-27(2)23-37-46(66)58-38(47(67)68)26-40(60)54-35(17-14-22-52-49(50)51)45(65)55-34(19-18-28(3)24-29(4)39(70-9)25-33-15-12-11-13-16-33)30(5)42(62)56-36(48(69)71-10)20-21-41(61)59(8)32(7)44(64)53-31(6)43(63)57-37/h11-13,15-16,18-19,24,27,29-31,34-39H,7,14,17,20-23,25-26H2,1-6,8-10H3,(H,53,64)(H,54,60)(H,55,65)(H,56,62)(H,57,63)(H,58,66)(H,67,68)(H4,50,51,52)/b19-18+,28-24+/t29-,30-,31+,34-,35-,36+,37-,38+,39-/m0/s1
> <INCHI_KEY>
TWEYNHXDPXMESM-QYZWFTJFSA-N
> <FORMULA>
C49H74N10O12
> <MOLECULAR_WEIGHT>
995.189
> <EXACT_MASS>
994.548767863
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
145
> <JCHEM_AVERAGE_POLARIZABILITY>
106.09479356498565
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-22-(methoxycarbonyl)-1,5,19-trimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11-carboxylic acid
> <ALOGPS_LOGP>
1.59
> <JCHEM_LOGP>
-1.5320133959354871
> <ALOGPS_LOGS>
-5.18
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.826301951227883
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.485388268245346
> <JCHEM_PKA_STRONGEST_BASIC>
11.816820806009682
> <JCHEM_POLAR_SURFACE_AREA>
332.14
> <JCHEM_REFRACTIVITY>
263.47630000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.54e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-22-(methoxycarbonyl)-1,5,19-trimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0005123 ([D-Asp3,D-MeO-Glu6]MC-LR)
RDKit 3D
145146 0 0 0 0 0 0 0 0999 V2000
-4.7715 -4.8413 1.8234 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3959 -4.0880 0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9193 -2.7336 1.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2343 -2.6204 2.1216 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1417 -1.5998 0.2289 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3817 -1.1020 -0.2758 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6800 -1.7209 -1.6571 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2662 0.3699 -0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2348 0.6755 -1.2288 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0983 1.3784 -0.0866 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5387 1.7262 1.2590 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9646 1.2934 1.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5709 1.6042 2.7909 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9413 1.0070 4.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7616 3.1094 2.9813 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6018 1.2467 2.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6024 -0.0065 2.5409 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6873 2.0258 3.0347 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7355 2.9738 2.5066 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9109 3.5123 3.6641 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1644 3.1303 4.8104 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9029 4.4109 3.4267 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7486 2.3151 1.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3792 2.2798 2.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2401 1.8841 3.3207 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2176 2.6675 1.3763 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0748 2.3523 -0.0333 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9675 3.1685 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5323 4.6358 -0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5748 5.4812 -1.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7385 5.1960 -2.6503 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8850 5.4002 -3.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3687 5.9637 -3.2507 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1608 5.0814 -4.9352 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0123 0.8955 -0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5541 0.1814 0.6455 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6262 0.2232 -1.3316 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9732 0.2416 -1.7737 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9981 0.3242 -0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2739 0.5268 -0.9771 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2754 0.6007 0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7678 0.4716 1.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5382 0.8010 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6582 0.9000 0.8205 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1947 2.3472 0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7906 -0.0284 0.6097 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5111 -1.4818 0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9682 -2.0044 1.9263 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7724 -2.2866 3.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2364 -2.8160 4.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8961 -3.0650 4.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0900 -2.7822 3.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6316 -2.2604 2.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7403 0.2213 1.6475 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9354 0.5858 1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3063 -0.9926 -2.6372 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8653 -0.7902 -4.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8365 -2.2497 -2.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7679 -2.9481 -1.4450 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5556 -2.7676 -1.9430 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3908 -3.0396 -2.9960 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2284 -4.3717 -3.6046 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6670 -5.1568 -3.1885 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0378 -4.7969 -4.6352 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8380 -6.0802 -5.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8170 -2.9143 -2.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1740 -4.0187 -1.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6127 -4.3931 -1.6086 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0528 -4.4666 -2.8084 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4775 -4.6578 -0.5400 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5630 -5.5984 -0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7237 -4.4644 2.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1378 -5.8609 1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2588 -1.0505 -0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2805 -1.3525 0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1867 -2.6832 -1.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7833 -1.7061 -2.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4221 -1.0135 -2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4975 2.0312 -0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5759 2.8603 1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9649 0.1587 1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6393 1.6981 0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6303 1.1997 2.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9272 -0.1042 3.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0165 1.4521 4.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6600 1.1339 4.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6357 3.4193 2.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9821 3.2328 4.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8411 3.6640 2.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6858 1.9080 4.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1916 3.8357 2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8588 4.9783 2.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1470 1.2908 1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7202 2.8999 0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5228 3.1831 1.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0566 2.6630 -0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8186 2.9778 -1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9948 3.0114 -0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4346 4.7296 -1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4202 4.9088 0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3019 6.5649 -1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5746 5.3806 -0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4228 6.8285 -2.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2460 5.5151 -3.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7461 4.2495 -5.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8009 5.6901 -5.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0158 -0.4171 -1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0893 1.0909 -2.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7031 0.2163 0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5717 0.6375 -2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1857 -0.5061 1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9987 1.2536 1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5127 0.4062 2.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7863 0.9104 -1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3318 0.7994 1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3331 3.0424 0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7218 2.3957 -0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8608 2.5617 1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2860 0.1642 -0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4636 -2.0404 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8552 -1.7227 -0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8353 -2.1079 2.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8909 -3.0357 5.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4533 -3.4754 5.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0300 -2.9707 3.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9782 -2.0692 1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7259 0.7898 1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2930 -0.2622 0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8102 1.5174 0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4387 -0.9680 -2.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8287 -1.7684 -4.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8662 -0.3252 -4.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6443 -0.1746 -4.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1974 -3.0126 -0.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3645 -2.3110 -3.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2524 -6.3242 -5.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3783 -6.8079 -4.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2950 -6.1360 -6.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9866 -1.9220 -2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5469 -2.9810 -3.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5537 -4.9298 -1.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9458 -3.6645 -0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6555 -5.8753 -1.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5515 -5.1790 -0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3704 -6.5586 -0.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
13 15 1 0
11 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
19 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 2 3
32 33 1 0
32 34 1 0
27 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 2 0
40 41 1 0
41 42 1 0
41 43 2 0
43 44 1 0
44 45 1 0
44 46 1 0
46 47 1 0
47 48 1 0
48 49 2 0
49 50 1 0
50 51 2 0
51 52 1 0
52 53 2 0
46 54 1 0
54 55 1 0
38 56 1 0
56 57 1 0
56 58 1 0
58 59 2 0
58 60 1 0
60 61 1 0
61 62 1 0
62 63 2 0
62 64 1 0
64 65 1 0
61 66 1 0
66 67 1 0
67 68 1 0
68 69 2 0
68 70 1 0
70 71 1 0
70 2 1 0
53 48 1 0
1 72 1 0
1 73 1 0
5 74 1 0
6 75 1 1
7 76 1 0
7 77 1 0
7 78 1 0
10 79 1 0
11 80 1 6
12 81 1 0
12 82 1 0
13 83 1 6
14 84 1 0
14 85 1 0
14 86 1 0
15 87 1 0
15 88 1 0
15 89 1 0
18 90 1 0
19 91 1 6
22 92 1 0
23 93 1 0
23 94 1 0
26 95 1 0
27 96 1 6
28 97 1 0
28 98 1 0
29 99 1 0
29100 1 0
30101 1 0
30102 1 0
33103 1 0
33104 1 0
34105 1 0
34106 1 0
37107 1 0
38108 1 6
39109 1 0
40110 1 0
42111 1 0
42112 1 0
42113 1 0
43114 1 0
44115 1 1
45116 1 0
45117 1 0
45118 1 0
46119 1 6
47120 1 0
47121 1 0
49122 1 0
50123 1 0
51124 1 0
52125 1 0
53126 1 0
55127 1 0
55128 1 0
55129 1 0
56130 1 6
57131 1 0
57132 1 0
57133 1 0
60134 1 0
61135 1 6
65136 1 0
65137 1 0
65138 1 0
66139 1 0
66140 1 0
67141 1 0
67142 1 0
71143 1 0
71144 1 0
71145 1 0
M END
PDB for NP0005123 ([D-Asp3,D-MeO-Glu6]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 -4.771 -4.841 1.823 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.396 -4.088 0.771 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.919 -2.734 1.035 0.00 0.00 C+0 HETATM 4 O UNK 0 -3.234 -2.620 2.122 0.00 0.00 O+0 HETATM 5 N UNK 0 -4.142 -1.600 0.229 0.00 0.00 N+0 HETATM 6 C UNK 0 -5.382 -1.102 -0.276 0.00 0.00 C+0 HETATM 7 C UNK 0 -5.680 -1.721 -1.657 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.266 0.370 -0.517 0.00 0.00 C+0 HETATM 9 O UNK 0 -4.235 0.676 -1.229 0.00 0.00 O+0 HETATM 10 N UNK 0 -6.098 1.378 -0.087 0.00 0.00 N+0 HETATM 11 C UNK 0 -6.539 1.726 1.259 0.00 0.00 C+0 HETATM 12 C UNK 0 -7.965 1.293 1.476 0.00 0.00 C+0 HETATM 13 C UNK 0 -8.571 1.604 2.791 0.00 0.00 C+0 HETATM 14 C UNK 0 -7.941 1.007 4.003 0.00 0.00 C+0 HETATM 15 C UNK 0 -8.762 3.109 2.981 0.00 0.00 C+0 HETATM 16 C UNK 0 -5.602 1.247 2.287 0.00 0.00 C+0 HETATM 17 O UNK 0 -5.602 -0.007 2.541 0.00 0.00 O+0 HETATM 18 N UNK 0 -4.687 2.026 3.035 0.00 0.00 N+0 HETATM 19 C UNK 0 -3.736 2.974 2.507 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.911 3.512 3.664 0.00 0.00 C+0 HETATM 21 O UNK 0 -3.164 3.130 4.810 0.00 0.00 O+0 HETATM 22 O UNK 0 -1.903 4.411 3.427 0.00 0.00 O+0 HETATM 23 C UNK 0 -2.749 2.315 1.553 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.379 2.280 2.117 0.00 0.00 C+0 HETATM 25 O UNK 0 -1.240 1.884 3.321 0.00 0.00 O+0 HETATM 26 N UNK 0 -0.218 2.668 1.376 0.00 0.00 N+0 HETATM 27 C UNK 0 -0.075 2.352 -0.033 0.00 0.00 C+0 HETATM 28 C UNK 0 0.968 3.168 -0.725 0.00 0.00 C+0 HETATM 29 C UNK 0 0.532 4.636 -0.572 0.00 0.00 C+0 HETATM 30 C UNK 0 1.575 5.481 -1.256 0.00 0.00 C+0 HETATM 31 N UNK 0 1.738 5.196 -2.650 0.00 0.00 N+0 HETATM 32 C UNK 0 0.885 5.400 -3.580 0.00 0.00 C+0 HETATM 33 N UNK 0 -0.369 5.964 -3.251 0.00 0.00 N+0 HETATM 34 N UNK 0 1.161 5.081 -4.935 0.00 0.00 N+0 HETATM 35 C UNK 0 0.012 0.896 -0.260 0.00 0.00 C+0 HETATM 36 O UNK 0 -0.554 0.181 0.646 0.00 0.00 O+0 HETATM 37 N UNK 0 0.626 0.223 -1.332 0.00 0.00 N+0 HETATM 38 C UNK 0 1.973 0.242 -1.774 0.00 0.00 C+0 HETATM 39 C UNK 0 2.998 0.324 -0.729 0.00 0.00 C+0 HETATM 40 C UNK 0 4.274 0.527 -0.977 0.00 0.00 C+0 HETATM 41 C UNK 0 5.275 0.601 0.120 0.00 0.00 C+0 HETATM 42 C UNK 0 4.768 0.472 1.493 0.00 0.00 C+0 HETATM 43 C UNK 0 6.538 0.801 -0.125 0.00 0.00 C+0 HETATM 44 C UNK 0 7.658 0.900 0.821 0.00 0.00 C+0 HETATM 45 C UNK 0 8.195 2.347 0.636 0.00 0.00 C+0 HETATM 46 C UNK 0 8.791 -0.028 0.610 0.00 0.00 C+0 HETATM 47 C UNK 0 8.511 -1.482 0.665 0.00 0.00 C+0 HETATM 48 C UNK 0 7.968 -2.004 1.926 0.00 0.00 C+0 HETATM 49 C UNK 0 8.772 -2.287 3.012 0.00 0.00 C+0 HETATM 50 C UNK 0 8.236 -2.816 4.187 0.00 0.00 C+0 HETATM 51 C UNK 0 6.896 -3.065 4.282 0.00 0.00 C+0 HETATM 52 C UNK 0 6.090 -2.782 3.194 0.00 0.00 C+0 HETATM 53 C UNK 0 6.632 -2.260 2.040 0.00 0.00 C+0 HETATM 54 O UNK 0 9.740 0.221 1.648 0.00 0.00 O+0 HETATM 55 C UNK 0 10.935 0.586 1.029 0.00 0.00 C+0 HETATM 56 C UNK 0 2.306 -0.993 -2.637 0.00 0.00 C+0 HETATM 57 C UNK 0 1.865 -0.790 -4.048 0.00 0.00 C+0 HETATM 58 C UNK 0 1.837 -2.250 -2.009 0.00 0.00 C+0 HETATM 59 O UNK 0 2.768 -2.948 -1.445 0.00 0.00 O+0 HETATM 60 N UNK 0 0.556 -2.768 -1.943 0.00 0.00 N+0 HETATM 61 C UNK 0 -0.391 -3.040 -2.996 0.00 0.00 C+0 HETATM 62 C UNK 0 -0.228 -4.372 -3.605 0.00 0.00 C+0 HETATM 63 O UNK 0 0.667 -5.157 -3.188 0.00 0.00 O+0 HETATM 64 O UNK 0 -1.038 -4.797 -4.635 0.00 0.00 O+0 HETATM 65 C UNK 0 -0.838 -6.080 -5.187 0.00 0.00 C+0 HETATM 66 C UNK 0 -1.817 -2.914 -2.453 0.00 0.00 C+0 HETATM 67 C UNK 0 -2.174 -4.019 -1.503 0.00 0.00 C+0 HETATM 68 C UNK 0 -3.613 -4.393 -1.609 0.00 0.00 C+0 HETATM 69 O UNK 0 -4.053 -4.467 -2.808 0.00 0.00 O+0 HETATM 70 N UNK 0 -4.478 -4.658 -0.540 0.00 0.00 N+0 HETATM 71 C UNK 0 -5.563 -5.598 -0.773 0.00 0.00 C+0 HETATM 72 H UNK 0 -4.724 -4.464 2.812 0.00 0.00 H+0 HETATM 73 H UNK 0 -5.138 -5.861 1.669 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.259 -1.050 -0.026 0.00 0.00 H+0 HETATM 75 H UNK 0 -6.281 -1.353 0.314 0.00 0.00 H+0 HETATM 76 H UNK 0 -6.187 -2.683 -1.583 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.783 -1.706 -2.277 0.00 0.00 H+0 HETATM 78 H UNK 0 -6.422 -1.014 -2.127 0.00 0.00 H+0 HETATM 79 H UNK 0 -6.497 2.031 -0.834 0.00 0.00 H+0 HETATM 80 H UNK 0 -6.576 2.860 1.354 0.00 0.00 H+0 HETATM 81 H UNK 0 -7.965 0.159 1.394 0.00 0.00 H+0 HETATM 82 H UNK 0 -8.639 1.698 0.688 0.00 0.00 H+0 HETATM 83 H UNK 0 -9.630 1.200 2.764 0.00 0.00 H+0 HETATM 84 H UNK 0 -7.927 -0.104 3.885 0.00 0.00 H+0 HETATM 85 H UNK 0 -7.016 1.452 4.356 0.00 0.00 H+0 HETATM 86 H UNK 0 -8.660 1.134 4.886 0.00 0.00 H+0 HETATM 87 H UNK 0 -9.636 3.419 2.414 0.00 0.00 H+0 HETATM 88 H UNK 0 -8.982 3.233 4.069 0.00 0.00 H+0 HETATM 89 H UNK 0 -7.841 3.664 2.794 0.00 0.00 H+0 HETATM 90 H UNK 0 -4.686 1.908 4.103 0.00 0.00 H+0 HETATM 91 H UNK 0 -4.192 3.836 2.023 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.859 4.978 2.569 0.00 0.00 H+0 HETATM 93 H UNK 0 -3.147 1.291 1.373 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.720 2.900 0.612 0.00 0.00 H+0 HETATM 95 H UNK 0 0.523 3.183 1.900 0.00 0.00 H+0 HETATM 96 H UNK 0 -1.057 2.663 -0.505 0.00 0.00 H+0 HETATM 97 H UNK 0 0.819 2.978 -1.831 0.00 0.00 H+0 HETATM 98 H UNK 0 1.995 3.011 -0.404 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.435 4.730 -1.124 0.00 0.00 H+0 HETATM 100 H UNK 0 0.420 4.909 0.479 0.00 0.00 H+0 HETATM 101 H UNK 0 1.302 6.565 -1.186 0.00 0.00 H+0 HETATM 102 H UNK 0 2.575 5.381 -0.776 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.423 6.829 -2.688 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.246 5.515 -3.571 0.00 0.00 H+0 HETATM 105 H UNK 0 0.746 4.250 -5.407 0.00 0.00 H+0 HETATM 106 H UNK 0 1.801 5.690 -5.500 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.016 -0.417 -1.924 0.00 0.00 H+0 HETATM 108 H UNK 0 2.089 1.091 -2.510 0.00 0.00 H+0 HETATM 109 H UNK 0 2.703 0.216 0.305 0.00 0.00 H+0 HETATM 110 H UNK 0 4.572 0.638 -2.007 0.00 0.00 H+0 HETATM 111 H UNK 0 4.186 -0.506 1.501 0.00 0.00 H+0 HETATM 112 H UNK 0 3.999 1.254 1.733 0.00 0.00 H+0 HETATM 113 H UNK 0 5.513 0.406 2.281 0.00 0.00 H+0 HETATM 114 H UNK 0 6.786 0.910 -1.201 0.00 0.00 H+0 HETATM 115 H UNK 0 7.332 0.799 1.877 0.00 0.00 H+0 HETATM 116 H UNK 0 7.333 3.042 0.645 0.00 0.00 H+0 HETATM 117 H UNK 0 8.722 2.396 -0.327 0.00 0.00 H+0 HETATM 118 H UNK 0 8.861 2.562 1.488 0.00 0.00 H+0 HETATM 119 H UNK 0 9.286 0.164 -0.379 0.00 0.00 H+0 HETATM 120 H UNK 0 9.464 -2.040 0.441 0.00 0.00 H+0 HETATM 121 H UNK 0 7.855 -1.723 -0.209 0.00 0.00 H+0 HETATM 122 H UNK 0 9.835 -2.108 2.980 0.00 0.00 H+0 HETATM 123 H UNK 0 8.891 -3.036 5.046 0.00 0.00 H+0 HETATM 124 H UNK 0 6.453 -3.475 5.182 0.00 0.00 H+0 HETATM 125 H UNK 0 5.030 -2.971 3.253 0.00 0.00 H+0 HETATM 126 H UNK 0 5.978 -2.069 1.212 0.00 0.00 H+0 HETATM 127 H UNK 0 11.726 0.790 1.778 0.00 0.00 H+0 HETATM 128 H UNK 0 11.293 -0.262 0.410 0.00 0.00 H+0 HETATM 129 H UNK 0 10.810 1.517 0.453 0.00 0.00 H+0 HETATM 130 H UNK 0 3.439 -0.968 -2.672 0.00 0.00 H+0 HETATM 131 H UNK 0 1.829 -1.768 -4.556 0.00 0.00 H+0 HETATM 132 H UNK 0 0.866 -0.325 -4.141 0.00 0.00 H+0 HETATM 133 H UNK 0 2.644 -0.175 -4.572 0.00 0.00 H+0 HETATM 134 H UNK 0 0.197 -3.013 -0.961 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.365 -2.311 -3.832 0.00 0.00 H+0 HETATM 136 H UNK 0 0.252 -6.324 -5.272 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.378 -6.808 -4.555 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.295 -6.136 -6.214 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.987 -1.922 -2.005 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.547 -2.981 -3.308 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.554 -4.930 -1.640 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.946 -3.664 -0.456 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.656 -5.875 -1.841 0.00 0.00 H+0 HETATM 144 H UNK 0 -6.551 -5.179 -0.489 0.00 0.00 H+0 HETATM 145 H UNK 0 -5.370 -6.559 -0.228 0.00 0.00 H+0 CONECT 1 2 72 73 CONECT 2 1 3 70 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 74 CONECT 6 5 7 8 75 CONECT 7 6 76 77 78 CONECT 8 6 9 10 CONECT 9 8 CONECT 10 8 11 79 CONECT 11 10 12 16 80 CONECT 12 11 13 81 82 CONECT 13 12 14 15 83 CONECT 14 13 84 85 86 CONECT 15 13 87 88 89 CONECT 16 11 17 18 CONECT 17 16 CONECT 18 16 19 90 CONECT 19 18 20 23 91 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 92 CONECT 23 19 24 93 94 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 95 CONECT 27 26 28 35 96 CONECT 28 27 29 97 98 CONECT 29 28 30 99 100 CONECT 30 29 31 101 102 CONECT 31 30 32 CONECT 32 31 33 34 CONECT 33 32 103 104 CONECT 34 32 105 106 CONECT 35 27 36 37 CONECT 36 35 CONECT 37 35 38 107 CONECT 38 37 39 56 108 CONECT 39 38 40 109 CONECT 40 39 41 110 CONECT 41 40 42 43 CONECT 42 41 111 112 113 CONECT 43 41 44 114 CONECT 44 43 45 46 115 CONECT 45 44 116 117 118 CONECT 46 44 47 54 119 CONECT 47 46 48 120 121 CONECT 48 47 49 53 CONECT 49 48 50 122 CONECT 50 49 51 123 CONECT 51 50 52 124 CONECT 52 51 53 125 CONECT 53 52 48 126 CONECT 54 46 55 CONECT 55 54 127 128 129 CONECT 56 38 57 58 130 CONECT 57 56 131 132 133 CONECT 58 56 59 60 CONECT 59 58 CONECT 60 58 61 134 CONECT 61 60 62 66 135 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 65 CONECT 65 64 136 137 138 CONECT 66 61 67 139 140 CONECT 67 66 68 141 142 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 2 CONECT 71 70 143 144 145 CONECT 72 1 CONECT 73 1 CONECT 74 5 CONECT 75 6 CONECT 76 7 CONECT 77 7 CONECT 78 7 CONECT 79 10 CONECT 80 11 CONECT 81 12 CONECT 82 12 CONECT 83 13 CONECT 84 14 CONECT 85 14 CONECT 86 14 CONECT 87 15 CONECT 88 15 CONECT 89 15 CONECT 90 18 CONECT 91 19 CONECT 92 22 CONECT 93 23 CONECT 94 23 CONECT 95 26 CONECT 96 27 CONECT 97 28 CONECT 98 28 CONECT 99 29 CONECT 100 29 CONECT 101 30 CONECT 102 30 CONECT 103 33 CONECT 104 33 CONECT 105 34 CONECT 106 34 CONECT 107 37 CONECT 108 38 CONECT 109 39 CONECT 110 40 CONECT 111 42 CONECT 112 42 CONECT 113 42 CONECT 114 43 CONECT 115 44 CONECT 116 45 CONECT 117 45 CONECT 118 45 CONECT 119 46 CONECT 120 47 CONECT 121 47 CONECT 122 49 CONECT 123 50 CONECT 124 51 CONECT 125 52 CONECT 126 53 CONECT 127 55 CONECT 128 55 CONECT 129 55 CONECT 130 56 CONECT 131 57 CONECT 132 57 CONECT 133 57 CONECT 134 60 CONECT 135 61 CONECT 136 65 CONECT 137 65 CONECT 138 65 CONECT 139 66 CONECT 140 66 CONECT 141 67 CONECT 142 67 CONECT 143 71 CONECT 144 71 CONECT 145 71 MASTER 0 0 0 0 0 0 0 0 145 0 292 0 END SMILES for NP0005123 ([D-Asp3,D-MeO-Glu6]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(=C([H])[H])N(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)OC([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0005123 ([D-Asp3,D-MeO-Glu6]MC-LR)InChI=1S/C49H74N10O12/c1-27(2)23-37-46(66)58-38(47(67)68)26-40(60)54-35(17-14-22-52-49(50)51)45(65)55-34(19-18-28(3)24-29(4)39(70-9)25-33-15-12-11-13-16-33)30(5)42(62)56-36(48(69)71-10)20-21-41(61)59(8)32(7)44(64)53-31(6)43(63)57-37/h11-13,15-16,18-19,24,27,29-31,34-39H,7,14,17,20-23,25-26H2,1-6,8-10H3,(H,53,64)(H,54,60)(H,55,65)(H,56,62)(H,57,63)(H,58,66)(H,67,68)(H4,50,51,52)/b19-18+,28-24+/t29-,30-,31+,34-,35-,36+,37-,38+,39-/m0/s1 3D Structure for NP0005123 ([D-Asp3,D-MeO-Glu6]MC-LR) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C49H74N10O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 995.1890 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 994.54877 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-22-(methoxycarbonyl)-1,5,19-trimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-22-(methoxycarbonyl)-1,5,19-trimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11-carboxylic 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(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)OC)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C49H74N10O12/c1-27(2)23-37-46(66)58-38(47(67)68)26-40(60)54-35(17-14-22-52-49(50)51)45(65)55-34(19-18-28(3)24-29(4)39(70-9)25-33-15-12-11-13-16-33)30(5)42(62)56-36(48(69)71-10)20-21-41(61)59(8)32(7)44(64)53-31(6)43(63)57-37/h11-13,15-16,18-19,24,27,29-31,34-39H,7,14,17,20-23,25-26H2,1-6,8-10H3,(H,53,64)(H,54,60)(H,55,65)(H,56,62)(H,57,63)(H,58,66)(H,67,68)(H4,50,51,52)/b19-18+,28-24+/t29-,30-,31+,34-,35-,36+,37-,38+,39-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | TWEYNHXDPXMESM-QYZWFTJFSA-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 | NPA027562 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 101644064 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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