Showing NP-Card for [D-Leu1]MC-RR (NP0011722)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 21:19:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:09:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011722 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | [D-Leu1]MC-RR | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (5R,8S,11R,12S,15S,18S,19S,22R)-8,15-bis(3-carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,12,19-trimethyl-2-methylidene-5-(2-methylpropyl)-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid 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-Leu1]MC-RR is found in Phormidium sp. DVL1003c. Based on a literature review very few articles have been published on (5R,8S,11R,12S,15S,18S,19S,22R)-8,15-bis(3-carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,12,19-trimethyl-2-methylidene-5-(2-methylpropyl)-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011722 ([D-Leu1]MC-RR)
Mrv1652307012121563D
158159 0 0 0 0 999 V2000
-5.0137 -6.2461 -1.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4708 -5.2455 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3144 -3.9664 -1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9437 -4.0013 -2.3169 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5453 -2.6937 -0.5075 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5785 -2.4558 0.4653 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9693 -2.6559 -0.1363 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0293 -2.3998 0.9040 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4231 -2.5857 0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8779 -3.2532 2.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4493 -1.2089 1.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0809 -1.3424 2.4696 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6646 0.1103 0.8344 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9686 0.9207 -0.1427 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9461 1.1830 -1.2814 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1780 1.9106 -0.8252 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1224 2.1612 -2.0026 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4364 2.9707 -3.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6149 2.7390 -4.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9735 3.4952 -5.2518 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4885 1.6796 -4.6580 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5969 2.2326 0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4030 2.6281 1.4259 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4986 3.0221 0.2191 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0900 3.5822 -1.0513 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2619 5.0756 -0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6806 5.6123 0.1284 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9304 5.8565 -2.0394 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6114 3.3744 -1.3439 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5280 3.1394 -2.8541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0774 2.1410 -0.7083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4938 1.0420 -1.2158 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1785 2.0896 0.3730 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8442 3.0777 0.6706 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2015 4.0246 1.6540 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0643 5.1629 2.1109 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5199 6.0549 1.0094 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3481 7.0984 1.5137 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5077 7.5674 2.6668 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8842 7.1843 3.8740 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4654 8.6562 2.7569 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0424 2.5196 1.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9532 3.3960 1.5923 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3445 1.2029 1.6818 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5562 0.0392 0.8675 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9176 -0.5233 1.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0343 -0.1121 0.7276 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3604 -0.6053 1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5921 -1.6382 2.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4008 -0.0936 0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7589 -0.5569 0.7392 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6051 0.6222 1.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4563 -1.1708 -0.4685 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5404 -0.1267 -1.5338 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2011 -0.6082 -2.7648 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5533 -0.5121 -2.9958 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1326 -0.9764 -4.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3319 -1.5551 -5.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9785 -1.6678 -4.9255 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4303 -1.1898 -3.7427 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8098 -2.3285 -0.8897 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6189 -3.4534 -0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6126 -1.0884 0.9978 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7300 -1.1043 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7994 -1.1504 2.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6502 -0.2406 3.0742 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0860 -2.3639 2.5254 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4682 -3.6232 1.9568 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6799 -4.1148 2.6452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1928 -3.4491 3.5531 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2450 -5.3228 2.2758 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6693 -4.6319 2.0889 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7335 -4.3957 1.0265 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0255 -4.7875 1.5927 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2328 -4.4790 2.8169 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0707 -5.4719 0.9270 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7821 -6.4940 1.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1424 -7.2005 -0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3583 -6.1857 -2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.4862 -3.3242 1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0828 -1.9094 -0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0883 -3.6899 -0.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9441 -1.3404 1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1998 -2.0430 0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4448 -2.3808 -0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6629 -3.6803 0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2116 -4.0969 1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4305 -2.6612 2.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8919 -3.6052 2.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4565 0.6626 1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0991 0.4484 -0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4586 1.6736 -2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2556 0.1885 -1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7448 1.2860 -0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9058 2.8976 -0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2920 1.1563 -2.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0332 2.6131 -1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6524 4.4572 -5.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8307 3.0877 -6.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0763 0.7426 -4.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4818 1.8812 -4.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8487 3.2771 1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7305 3.3002 -1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4997 6.6633 -2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0132 4.2404 -1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3579 2.4047 -3.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8098 4.0781 -3.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5487 2.7341 -3.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2348 1.2835 1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0690 3.5698 -0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0090 3.4055 2.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7765 4.3527 1.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8287 4.8763 2.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3485 5.8116 2.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0931 5.5534 0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5625 6.4906 0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9778 7.6305 4.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2744 6.4817 4.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4743 8.4667 2.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0636 9.6036 2.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4734 0.9996 2.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7368 0.2855 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9393 -1.2769 2.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9028 0.6608 -0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2672 -1.2358 2.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7021 -1.9972 2.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1535 -2.4966 1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2224 0.6560 -0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7742 -1.2761 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4532 0.8166 2.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6844 0.3390 1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3680 1.5387 0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4700 -1.4710 -0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1306 0.7183 -1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5178 0.1875 -1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1985 -0.0630 -2.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2055 -0.8973 -4.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7483 -1.9347 -6.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3520 -2.1238 -5.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3685 -1.2826 -3.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1403 -4.3734 -1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6068 -3.2483 -1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7483 -3.5506 0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1560 -2.0969 0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9080 -0.1902 -0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9880 -1.9483 -0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3391 -1.1003 0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7275 -2.3212 3.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6753 -3.5609 0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8660 -5.9600 1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1677 -4.5245 3.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2383 -5.6456 1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4517 -4.9813 0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7198 -3.2921 0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6880 -6.2970 2.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8195 -6.5787 1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2626 -7.4632 1.5325 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
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
6 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 3 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
14 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
25 29 1 0 0 0 0
29 30 1 0 0 0 0
29 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 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 3 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
34 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
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45 46 1 0 0 0 0
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48 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
53 61 1 0 0 0 0
61 62 1 0 0 0 0
45 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
68 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
76 2 1 0 0 0 0
60 55 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
5 80 1 0 0 0 0
6 81 1 1 0 0 0
7 82 1 0 0 0 0
7 83 1 0 0 0 0
8 84 1 1 0 0 0
9 85 1 0 0 0 0
9 86 1 0 0 0 0
9 87 1 0 0 0 0
10 88 1 0 0 0 0
10 89 1 0 0 0 0
10 90 1 0 0 0 0
13 91 1 0 0 0 0
14 92 1 6 0 0 0
15 93 1 0 0 0 0
15 94 1 0 0 0 0
16 95 1 0 0 0 0
16 96 1 0 0 0 0
17 97 1 0 0 0 0
17 98 1 0 0 0 0
20 99 1 0 0 0 0
20100 1 0 0 0 0
21101 1 0 0 0 0
21102 1 0 0 0 0
24103 1 0 0 0 0
25104 1 6 0 0 0
28105 1 0 0 0 0
29106 1 6 0 0 0
30107 1 0 0 0 0
30108 1 0 0 0 0
30109 1 0 0 0 0
33110 1 0 0 0 0
34111 1 6 0 0 0
35112 1 0 0 0 0
35113 1 0 0 0 0
36114 1 0 0 0 0
36115 1 0 0 0 0
37116 1 0 0 0 0
37117 1 0 0 0 0
40118 1 0 0 0 0
40119 1 0 0 0 0
41120 1 0 0 0 0
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49126 1 0 0 0 0
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49128 1 0 0 0 0
50129 1 0 0 0 0
51130 1 1 0 0 0
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58139 1 0 0 0 0
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72153 1 0 0 0 0
73154 1 0 0 0 0
73155 1 0 0 0 0
77156 1 0 0 0 0
77157 1 0 0 0 0
77158 1 0 0 0 0
M END
3D MOL for NP0011722 ([D-Leu1]MC-RR)
RDKit 3D
158159 0 0 0 0 0 0 0 0999 V2000
-5.0137 -6.2461 -1.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4708 -5.2455 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3144 -3.9664 -1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9437 -4.0013 -2.3169 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5453 -2.6937 -0.5075 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5785 -2.4558 0.4653 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9693 -2.6559 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0293 -2.3998 0.9040 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4231 -2.5857 0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8779 -3.2532 2.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4493 -1.2089 1.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0809 -1.3424 2.4696 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6646 0.1103 0.8344 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9686 0.9207 -0.1427 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9461 1.1830 -1.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1780 1.9106 -0.8252 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1224 2.1612 -2.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4364 2.9707 -3.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6149 2.7390 -4.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9735 3.4952 -5.2518 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4885 1.6796 -4.6580 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5969 2.2326 0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4030 2.6281 1.4259 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4986 3.0221 0.2191 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0900 3.5822 -1.0513 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2619 5.0756 -0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6806 5.6123 0.1284 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9304 5.8565 -2.0394 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6114 3.3744 -1.3439 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5280 3.1394 -2.8541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0774 2.1410 -0.7083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4938 1.0420 -1.2158 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1785 2.0896 0.3730 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8442 3.0777 0.6706 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2015 4.0246 1.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0643 5.1629 2.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5199 6.0549 1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3481 7.0984 1.5137 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5077 7.5674 2.6668 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8842 7.1843 3.8740 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4654 8.6562 2.7569 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0424 2.5196 1.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9532 3.3960 1.5923 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3445 1.2029 1.6818 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5562 0.0392 0.8675 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9176 -0.5233 1.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0343 -0.1121 0.7276 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3604 -0.6053 1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5921 -1.6382 2.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4008 -0.0936 0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7589 -0.5569 0.7392 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6051 0.6222 1.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4563 -1.1708 -0.4685 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5404 -0.1267 -1.5338 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2011 -0.6082 -2.7648 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5533 -0.5121 -2.9958 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1326 -0.9764 -4.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3319 -1.5551 -5.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9785 -1.6678 -4.9255 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4303 -1.1898 -3.7427 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8098 -2.3285 -0.8897 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6189 -3.4534 -0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6126 -1.0884 0.9978 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7300 -1.1043 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7994 -1.1504 2.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6502 -0.2406 3.0742 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0860 -2.3639 2.5254 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4682 -3.6232 1.9568 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6799 -4.1148 2.6452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1928 -3.4491 3.5531 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2450 -5.3228 2.2758 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6693 -4.6319 2.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7335 -4.3957 1.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0255 -4.7875 1.5927 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2328 -4.4790 2.8169 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0707 -5.4719 0.9270 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7821 -6.4940 1.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1424 -7.2005 -0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3583 -6.1857 -2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9399 -1.8980 -0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4862 -3.3242 1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0828 -1.9094 -0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0883 -3.6899 -0.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9441 -1.3404 1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1998 -2.0430 0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4448 -2.3808 -0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6629 -3.6803 0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2116 -4.0969 1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4305 -2.6612 2.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8919 -3.6052 2.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4565 0.6626 1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0991 0.4484 -0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4586 1.6736 -2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2556 0.1885 -1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7448 1.2860 -0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9058 2.8976 -0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2920 1.1563 -2.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0332 2.6131 -1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6524 4.4572 -5.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8307 3.0877 -6.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0763 0.7426 -4.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4818 1.8812 -4.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8487 3.2771 1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7305 3.3002 -1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4997 6.6633 -2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0132 4.2404 -1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3579 2.4047 -3.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8098 4.0781 -3.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5487 2.7341 -3.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2348 1.2835 1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0690 3.5698 -0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0090 3.4055 2.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7765 4.3527 1.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8287 4.8763 2.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3485 5.8116 2.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0931 5.5534 0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5625 6.4906 0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9778 7.6305 4.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2744 6.4817 4.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4743 8.4667 2.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0636 9.6036 2.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4734 0.9996 2.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7368 0.2855 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9393 -1.2769 2.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9028 0.6608 -0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2672 -1.2358 2.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7021 -1.9972 2.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1535 -2.4966 1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2224 0.6560 -0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7742 -1.2761 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4532 0.8166 2.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6844 0.3390 1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3680 1.5387 0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4700 -1.4710 -0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1306 0.7183 -1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5178 0.1875 -1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1985 -0.0630 -2.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2055 -0.8973 -4.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7483 -1.9347 -6.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3520 -2.1238 -5.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3685 -1.2826 -3.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1403 -4.3734 -1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6068 -3.2483 -1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7483 -3.5506 0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1560 -2.0969 0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9080 -0.1902 -0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9880 -1.9483 -0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3391 -1.1003 0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7275 -2.3212 3.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6753 -3.5609 0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8660 -5.9600 1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1677 -4.5245 3.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2383 -5.6456 1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4517 -4.9813 0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7198 -3.2921 0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6880 -6.2970 2.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8195 -6.5787 1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2626 -7.4632 1.5325 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
7 8 1 0
8 9 1 0
8 10 1 0
6 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 2 3
19 20 1 0
19 21 1 0
14 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 2 0
26 28 1 0
25 29 1 0
29 30 1 0
29 31 1 0
31 32 2 0
31 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 2 3
39 40 1 0
39 41 1 0
34 42 1 0
42 43 2 0
42 44 1 0
44 45 1 0
45 46 1 0
46 47 2 0
47 48 1 0
48 49 1 0
48 50 2 0
50 51 1 0
51 52 1 0
51 53 1 0
53 54 1 0
54 55 1 0
55 56 2 0
56 57 1 0
57 58 2 0
58 59 1 0
59 60 2 0
53 61 1 0
61 62 1 0
45 63 1 0
63 64 1 0
63 65 1 0
65 66 2 0
65 67 1 0
67 68 1 0
68 69 1 0
69 70 2 0
69 71 1 0
68 72 1 0
72 73 1 0
73 74 1 0
74 75 2 0
74 76 1 0
76 77 1 0
76 2 1 0
60 55 1 0
1 78 1 0
1 79 1 0
5 80 1 0
6 81 1 1
7 82 1 0
7 83 1 0
8 84 1 1
9 85 1 0
9 86 1 0
9 87 1 0
10 88 1 0
10 89 1 0
10 90 1 0
13 91 1 0
14 92 1 6
15 93 1 0
15 94 1 0
16 95 1 0
16 96 1 0
17 97 1 0
17 98 1 0
20 99 1 0
20100 1 0
21101 1 0
21102 1 0
24103 1 0
25104 1 6
28105 1 0
29106 1 6
30107 1 0
30108 1 0
30109 1 0
33110 1 0
34111 1 6
35112 1 0
35113 1 0
36114 1 0
36115 1 0
37116 1 0
37117 1 0
40118 1 0
40119 1 0
41120 1 0
41121 1 0
44122 1 0
45123 1 6
46124 1 0
47125 1 0
49126 1 0
49127 1 0
49128 1 0
50129 1 0
51130 1 1
52131 1 0
52132 1 0
52133 1 0
53134 1 1
54135 1 0
54136 1 0
56137 1 0
57138 1 0
58139 1 0
59140 1 0
60141 1 0
62142 1 0
62143 1 0
62144 1 0
63145 1 6
64146 1 0
64147 1 0
64148 1 0
67149 1 0
68150 1 6
71151 1 0
72152 1 0
72153 1 0
73154 1 0
73155 1 0
77156 1 0
77157 1 0
77158 1 0
M END
3D SDF for NP0011722 ([D-Leu1]MC-RR)
Mrv1652307012121563D
158159 0 0 0 0 999 V2000
-5.0137 -6.2461 -1.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4708 -5.2455 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3144 -3.9664 -1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9437 -4.0013 -2.3169 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5453 -2.6937 -0.5075 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5785 -2.4558 0.4653 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9693 -2.6559 -0.1363 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0293 -2.3998 0.9040 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4231 -2.5857 0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8779 -3.2532 2.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4493 -1.2089 1.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0809 -1.3424 2.4696 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6646 0.1103 0.8344 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9686 0.9207 -0.1427 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9461 1.1830 -1.2814 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1780 1.9106 -0.8252 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1224 2.1612 -2.0026 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4364 2.9707 -3.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6149 2.7390 -4.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9735 3.4952 -5.2518 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4885 1.6796 -4.6580 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5969 2.2326 0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4030 2.6281 1.4259 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4986 3.0221 0.2191 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0900 3.5822 -1.0513 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2619 5.0756 -0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6806 5.6123 0.1284 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9304 5.8565 -2.0394 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6114 3.3744 -1.3439 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5280 3.1394 -2.8541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0774 2.1410 -0.7083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4938 1.0420 -1.2158 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1785 2.0896 0.3730 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8442 3.0777 0.6706 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2015 4.0246 1.6540 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0643 5.1629 2.1109 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5199 6.0549 1.0094 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3481 7.0984 1.5137 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5077 7.5674 2.6668 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8842 7.1843 3.8740 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4654 8.6562 2.7569 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0424 2.5196 1.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9532 3.3960 1.5923 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3445 1.2029 1.6818 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5562 0.0392 0.8675 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9176 -0.5233 1.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0343 -0.1121 0.7276 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3604 -0.6053 1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5921 -1.6382 2.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4008 -0.0936 0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7589 -0.5569 0.7392 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6051 0.6222 1.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4563 -1.1708 -0.4685 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5404 -0.1267 -1.5338 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2011 -0.6082 -2.7648 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5533 -0.5121 -2.9958 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1326 -0.9764 -4.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3319 -1.5551 -5.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9785 -1.6678 -4.9255 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4303 -1.1898 -3.7427 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8098 -2.3285 -0.8897 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6189 -3.4534 -0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6126 -1.0884 0.9978 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7300 -1.1043 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7994 -1.1504 2.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6502 -0.2406 3.0742 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0860 -2.3639 2.5254 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4682 -3.6232 1.9568 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6799 -4.1148 2.6452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1928 -3.4491 3.5531 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2450 -5.3228 2.2758 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6693 -4.6319 2.0889 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7335 -4.3957 1.0265 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0255 -4.7875 1.5927 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2328 -4.4790 2.8169 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0707 -5.4719 0.9270 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7821 -6.4940 1.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1424 -7.2005 -0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3583 -6.1857 -2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9399 -1.8980 -0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4862 -3.3242 1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0828 -1.9094 -0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0883 -3.6899 -0.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9441 -1.3404 1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1998 -2.0430 0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4448 -2.3808 -0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6629 -3.6803 0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2116 -4.0969 1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4305 -2.6612 2.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8919 -3.6052 2.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4565 0.6626 1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0991 0.4484 -0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4586 1.6736 -2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2556 0.1885 -1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7448 1.2860 -0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9058 2.8976 -0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2920 1.1563 -2.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0332 2.6131 -1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6524 4.4572 -5.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8307 3.0877 -6.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0763 0.7426 -4.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4818 1.8812 -4.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8487 3.2771 1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7305 3.3002 -1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4997 6.6633 -2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0132 4.2404 -1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3579 2.4047 -3.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8098 4.0781 -3.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5487 2.7341 -3.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2348 1.2835 1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0690 3.5698 -0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0090 3.4055 2.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7765 4.3527 1.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8287 4.8763 2.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3485 5.8116 2.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0931 5.5534 0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5625 6.4906 0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9778 7.6305 4.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2744 6.4817 4.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4743 8.4667 2.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0636 9.6036 2.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4734 0.9996 2.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7368 0.2855 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9393 -1.2769 2.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9028 0.6608 -0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2672 -1.2358 2.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7021 -1.9972 2.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1535 -2.4966 1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2224 0.6560 -0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7742 -1.2761 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4532 0.8166 2.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6844 0.3390 1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3680 1.5387 0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4700 -1.4710 -0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1306 0.7183 -1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5178 0.1875 -1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1985 -0.0630 -2.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2055 -0.8973 -4.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7483 -1.9347 -6.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3520 -2.1238 -5.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3685 -1.2826 -3.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1403 -4.3734 -1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6068 -3.2483 -1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7483 -3.5506 0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1560 -2.0969 0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9080 -0.1902 -0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9880 -1.9483 -0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3391 -1.1003 0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7275 -2.3212 3.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6753 -3.5609 0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8660 -5.9600 1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
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14 22 1 0 0 0 0
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29 30 1 0 0 0 0
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34 35 1 0 0 0 0
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42 43 2 0 0 0 0
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51 52 1 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
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55 56 2 0 0 0 0
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57 58 2 0 0 0 0
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59 60 2 0 0 0 0
53 61 1 0 0 0 0
61 62 1 0 0 0 0
45 63 1 0 0 0 0
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63 65 1 0 0 0 0
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65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
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68 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
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76 77 1 0 0 0 0
76 2 1 0 0 0 0
60 55 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
5 80 1 0 0 0 0
6 81 1 1 0 0 0
7 82 1 0 0 0 0
7 83 1 0 0 0 0
8 84 1 1 0 0 0
9 85 1 0 0 0 0
9 86 1 0 0 0 0
9 87 1 0 0 0 0
10 88 1 0 0 0 0
10 89 1 0 0 0 0
10 90 1 0 0 0 0
13 91 1 0 0 0 0
14 92 1 6 0 0 0
15 93 1 0 0 0 0
15 94 1 0 0 0 0
16 95 1 0 0 0 0
16 96 1 0 0 0 0
17 97 1 0 0 0 0
17 98 1 0 0 0 0
20 99 1 0 0 0 0
20100 1 0 0 0 0
21101 1 0 0 0 0
21102 1 0 0 0 0
24103 1 0 0 0 0
25104 1 6 0 0 0
28105 1 0 0 0 0
29106 1 6 0 0 0
30107 1 0 0 0 0
30108 1 0 0 0 0
30109 1 0 0 0 0
33110 1 0 0 0 0
34111 1 6 0 0 0
35112 1 0 0 0 0
35113 1 0 0 0 0
36114 1 0 0 0 0
36115 1 0 0 0 0
37116 1 0 0 0 0
37117 1 0 0 0 0
40118 1 0 0 0 0
40119 1 0 0 0 0
41120 1 0 0 0 0
41121 1 0 0 0 0
44122 1 0 0 0 0
45123 1 6 0 0 0
46124 1 0 0 0 0
47125 1 0 0 0 0
49126 1 0 0 0 0
49127 1 0 0 0 0
49128 1 0 0 0 0
50129 1 0 0 0 0
51130 1 1 0 0 0
52131 1 0 0 0 0
52132 1 0 0 0 0
52133 1 0 0 0 0
53134 1 1 0 0 0
54135 1 0 0 0 0
54136 1 0 0 0 0
56137 1 0 0 0 0
57138 1 0 0 0 0
58139 1 0 0 0 0
59140 1 0 0 0 0
60141 1 0 0 0 0
62142 1 0 0 0 0
62143 1 0 0 0 0
62144 1 0 0 0 0
63145 1 6 0 0 0
64146 1 0 0 0 0
64147 1 0 0 0 0
64148 1 0 0 0 0
67149 1 0 0 0 0
68150 1 6 0 0 0
71151 1 0 0 0 0
72152 1 0 0 0 0
72153 1 0 0 0 0
73154 1 0 0 0 0
73155 1 0 0 0 0
77156 1 0 0 0 0
77157 1 0 0 0 0
77158 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011722
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([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])C1([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(=O)O[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]
> <INCHI_IDENTIFIER>
InChI=1S/C52H81N13O12/c1-28(2)25-39-48(72)61-37(18-14-24-58-52(55)56)47(71)64-42(50(75)76)32(6)44(68)60-36(17-13-23-57-51(53)54)46(70)59-35(20-19-29(3)26-30(4)40(77-9)27-34-15-11-10-12-16-34)31(5)43(67)62-38(49(73)74)21-22-41(66)65(8)33(7)45(69)63-39/h10-12,15-16,19-20,26,28,30-32,35-40,42H,7,13-14,17-18,21-25,27H2,1-6,8-9H3,(H,59,70)(H,60,68)(H,61,72)(H,62,67)(H,63,69)(H,64,71)(H,73,74)(H,75,76)(H4,53,54,57)(H4,55,56,58)/b20-19+,29-26+/t30-,31-,32-,35-,36-,37-,38+,39+,40-,42+/m0/s1
> <INCHI_KEY>
BMULUGRVOLWIKI-AHYMVQLDSA-N
> <FORMULA>
C52H81N13O12
> <MOLECULAR_WEIGHT>
1080.299
> <EXACT_MASS>
1079.6127651
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
158
> <JCHEM_AVERAGE_POLARIZABILITY>
116.30270864191579
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5R,8S,11R,12S,15S,18S,19S,22R)-8,15-bis({3-[(diaminomethylidene)amino]propyl})-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,12,19-trimethyl-2-methylidene-5-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
> <ALOGPS_LOGP>
0.69
> <JCHEM_LOGP>
-3.7441004764509316
> <ALOGPS_LOGS>
-5.12
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
3.5411184584081097
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9390320136770183
> <JCHEM_PKA_STRONGEST_BASIC>
11.100351281059982
> <JCHEM_POLAR_SURFACE_AREA>
407.5399999999999
> <JCHEM_REFRACTIVITY>
286.41470000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.16e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5R,8S,11R,12S,15S,18S,19S,22R)-8,15-bis({3-[(diaminomethylidene)amino]propyl})-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,12,19-trimethyl-2-methylidene-5-(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 NP0011722 ([D-Leu1]MC-RR)
RDKit 3D
158159 0 0 0 0 0 0 0 0999 V2000
-5.0137 -6.2461 -1.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4708 -5.2455 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3144 -3.9664 -1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9437 -4.0013 -2.3169 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5785 -2.4558 0.4653 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9693 -2.6559 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0293 -2.3998 0.9040 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4231 -2.5857 0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8779 -3.2532 2.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4493 -1.2089 1.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0809 -1.3424 2.4696 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6646 0.1103 0.8344 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9686 0.9207 -0.1427 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9461 1.1830 -1.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1780 1.9106 -0.8252 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1224 2.1612 -2.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4364 2.9707 -3.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6149 2.7390 -4.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9735 3.4952 -5.2518 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4885 1.6796 -4.6580 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5969 2.2326 0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4030 2.6281 1.4259 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4986 3.0221 0.2191 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0900 3.5822 -1.0513 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.4938 1.0420 -1.2158 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1785 2.0896 0.3730 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8442 3.0777 0.6706 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2015 4.0246 1.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0643 5.1629 2.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5199 6.0549 1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3481 7.0984 1.5137 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5077 7.5674 2.6668 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8842 7.1843 3.8740 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4654 8.6562 2.7569 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0424 2.5196 1.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9532 3.3960 1.5923 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3445 1.2029 1.6818 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5562 0.0392 0.8675 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9176 -0.5233 1.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0343 -0.1121 0.7276 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3604 -0.6053 1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5921 -1.6382 2.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4008 -0.0936 0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7589 -0.5569 0.7392 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6051 0.6222 1.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4563 -1.1708 -0.4685 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5404 -0.1267 -1.5338 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2011 -0.6082 -2.7648 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5533 -0.5121 -2.9958 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.8098 -2.3285 -0.8897 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6189 -3.4534 -0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6126 -1.0884 0.9978 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7300 -1.1043 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7994 -1.1504 2.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6502 -0.2406 3.0742 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0860 -2.3639 2.5254 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4682 -3.6232 1.9568 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6799 -4.1148 2.6452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1928 -3.4491 3.5531 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2450 -5.3228 2.2758 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6693 -4.6319 2.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7335 -4.3957 1.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0255 -4.7875 1.5927 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2328 -4.4790 2.8169 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0707 -5.4719 0.9270 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7821 -6.4940 1.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1424 -7.2005 -0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.9441 -1.3404 1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1998 -2.0430 0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.4565 0.6626 1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.4586 1.6736 -2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2556 0.1885 -1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7448 1.2860 -0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9058 2.8976 -0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2920 1.1563 -2.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0332 2.6131 -1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6524 4.4572 -5.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8307 3.0877 -6.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0763 0.7426 -4.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4818 1.8812 -4.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8487 3.2771 1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7305 3.3002 -1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4997 6.6633 -2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0132 4.2404 -1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3579 2.4047 -3.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2348 1.2835 1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0690 3.5698 -0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0090 3.4055 2.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7765 4.3527 1.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8287 4.8763 2.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3485 5.8116 2.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0931 5.5534 0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5625 6.4906 0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9778 7.6305 4.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2744 6.4817 4.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4743 8.4667 2.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0636 9.6036 2.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4734 0.9996 2.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7368 0.2855 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9393 -1.2769 2.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9028 0.6608 -0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2672 -1.2358 2.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7021 -1.9972 2.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1535 -2.4966 1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2224 0.6560 -0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7742 -1.2761 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4532 0.8166 2.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6844 0.3390 1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3680 1.5387 0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4700 -1.4710 -0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1306 0.7183 -1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5178 0.1875 -1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1985 -0.0630 -2.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2055 -0.8973 -4.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7483 -1.9347 -6.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.6068 -3.2483 -1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7483 -3.5506 0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1560 -2.0969 0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9080 -0.1902 -0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9880 -1.9483 -0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3391 -1.1003 0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7275 -2.3212 3.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6753 -3.5609 0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8660 -5.9600 1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1677 -4.5245 3.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2383 -5.6456 1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4517 -4.9813 0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7198 -3.2921 0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6880 -6.2970 2.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8195 -6.5787 1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2626 -7.4632 1.5325 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
7 8 1 0
8 9 1 0
8 10 1 0
6 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 2 3
19 20 1 0
19 21 1 0
14 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 2 0
26 28 1 0
25 29 1 0
29 30 1 0
29 31 1 0
31 32 2 0
31 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 2 3
39 40 1 0
39 41 1 0
34 42 1 0
42 43 2 0
42 44 1 0
44 45 1 0
45 46 1 0
46 47 2 0
47 48 1 0
48 49 1 0
48 50 2 0
50 51 1 0
51 52 1 0
51 53 1 0
53 54 1 0
54 55 1 0
55 56 2 0
56 57 1 0
57 58 2 0
58 59 1 0
59 60 2 0
53 61 1 0
61 62 1 0
45 63 1 0
63 64 1 0
63 65 1 0
65 66 2 0
65 67 1 0
67 68 1 0
68 69 1 0
69 70 2 0
69 71 1 0
68 72 1 0
72 73 1 0
73 74 1 0
74 75 2 0
74 76 1 0
76 77 1 0
76 2 1 0
60 55 1 0
1 78 1 0
1 79 1 0
5 80 1 0
6 81 1 1
7 82 1 0
7 83 1 0
8 84 1 1
9 85 1 0
9 86 1 0
9 87 1 0
10 88 1 0
10 89 1 0
10 90 1 0
13 91 1 0
14 92 1 6
15 93 1 0
15 94 1 0
16 95 1 0
16 96 1 0
17 97 1 0
17 98 1 0
20 99 1 0
20100 1 0
21101 1 0
21102 1 0
24103 1 0
25104 1 6
28105 1 0
29106 1 6
30107 1 0
30108 1 0
30109 1 0
33110 1 0
34111 1 6
35112 1 0
35113 1 0
36114 1 0
36115 1 0
37116 1 0
37117 1 0
40118 1 0
40119 1 0
41120 1 0
41121 1 0
44122 1 0
45123 1 6
46124 1 0
47125 1 0
49126 1 0
49127 1 0
49128 1 0
50129 1 0
51130 1 1
52131 1 0
52132 1 0
52133 1 0
53134 1 1
54135 1 0
54136 1 0
56137 1 0
57138 1 0
58139 1 0
59140 1 0
60141 1 0
62142 1 0
62143 1 0
62144 1 0
63145 1 6
64146 1 0
64147 1 0
64148 1 0
67149 1 0
68150 1 6
71151 1 0
72152 1 0
72153 1 0
73154 1 0
73155 1 0
77156 1 0
77157 1 0
77158 1 0
M END
PDB for NP0011722 ([D-Leu1]MC-RR)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 -5.014 -6.246 -1.076 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.471 -5.245 -0.416 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.314 -3.966 -1.100 0.00 0.00 C+0 HETATM 4 O UNK 0 -3.944 -4.001 -2.317 0.00 0.00 O+0 HETATM 5 N UNK 0 -4.545 -2.694 -0.507 0.00 0.00 N+0 HETATM 6 C UNK 0 -5.579 -2.456 0.465 0.00 0.00 C+0 HETATM 7 C UNK 0 -6.969 -2.656 -0.136 0.00 0.00 C+0 HETATM 8 C UNK 0 -8.029 -2.400 0.904 0.00 0.00 C+0 HETATM 9 C UNK 0 -9.423 -2.586 0.339 0.00 0.00 C+0 HETATM 10 C UNK 0 -7.878 -3.253 2.137 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.449 -1.209 1.232 0.00 0.00 C+0 HETATM 12 O UNK 0 -5.081 -1.342 2.470 0.00 0.00 O+0 HETATM 13 N UNK 0 -5.665 0.110 0.834 0.00 0.00 N+0 HETATM 14 C UNK 0 -4.969 0.921 -0.143 0.00 0.00 C+0 HETATM 15 C UNK 0 -5.946 1.183 -1.281 0.00 0.00 C+0 HETATM 16 C UNK 0 -7.178 1.911 -0.825 0.00 0.00 C+0 HETATM 17 C UNK 0 -8.122 2.161 -2.003 0.00 0.00 C+0 HETATM 18 N UNK 0 -7.436 2.971 -3.000 0.00 0.00 N+0 HETATM 19 C UNK 0 -7.615 2.739 -4.243 0.00 0.00 C+0 HETATM 20 N UNK 0 -6.973 3.495 -5.252 0.00 0.00 N+0 HETATM 21 N UNK 0 -8.489 1.680 -4.658 0.00 0.00 N+0 HETATM 22 C UNK 0 -4.597 2.233 0.510 0.00 0.00 C+0 HETATM 23 O UNK 0 -5.403 2.628 1.426 0.00 0.00 O+0 HETATM 24 N UNK 0 -3.499 3.022 0.219 0.00 0.00 N+0 HETATM 25 C UNK 0 -3.090 3.582 -1.051 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.262 5.076 -0.922 0.00 0.00 C+0 HETATM 27 O UNK 0 -3.681 5.612 0.128 0.00 0.00 O+0 HETATM 28 O UNK 0 -2.930 5.856 -2.039 0.00 0.00 O+0 HETATM 29 C UNK 0 -1.611 3.374 -1.344 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.528 3.139 -2.854 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.077 2.141 -0.708 0.00 0.00 C+0 HETATM 32 O UNK 0 -1.494 1.042 -1.216 0.00 0.00 O+0 HETATM 33 N UNK 0 -0.179 2.090 0.373 0.00 0.00 N+0 HETATM 34 C UNK 0 0.844 3.078 0.671 0.00 0.00 C+0 HETATM 35 C UNK 0 0.202 4.025 1.654 0.00 0.00 C+0 HETATM 36 C UNK 0 1.064 5.163 2.111 0.00 0.00 C+0 HETATM 37 C UNK 0 1.520 6.055 1.009 0.00 0.00 C+0 HETATM 38 N UNK 0 2.348 7.098 1.514 0.00 0.00 N+0 HETATM 39 C UNK 0 2.508 7.567 2.667 0.00 0.00 C+0 HETATM 40 N UNK 0 1.884 7.184 3.874 0.00 0.00 N+0 HETATM 41 N UNK 0 3.465 8.656 2.757 0.00 0.00 N+0 HETATM 42 C UNK 0 2.042 2.520 1.319 0.00 0.00 C+0 HETATM 43 O UNK 0 2.953 3.396 1.592 0.00 0.00 O+0 HETATM 44 N UNK 0 2.345 1.203 1.682 0.00 0.00 N+0 HETATM 45 C UNK 0 2.556 0.039 0.868 0.00 0.00 C+0 HETATM 46 C UNK 0 3.918 -0.523 1.281 0.00 0.00 C+0 HETATM 47 C UNK 0 5.034 -0.112 0.728 0.00 0.00 C+0 HETATM 48 C UNK 0 6.360 -0.605 1.075 0.00 0.00 C+0 HETATM 49 C UNK 0 6.592 -1.638 2.108 0.00 0.00 C+0 HETATM 50 C UNK 0 7.401 -0.094 0.427 0.00 0.00 C+0 HETATM 51 C UNK 0 8.759 -0.557 0.739 0.00 0.00 C+0 HETATM 52 C UNK 0 9.605 0.622 1.195 0.00 0.00 C+0 HETATM 53 C UNK 0 9.456 -1.171 -0.469 0.00 0.00 C+0 HETATM 54 C UNK 0 9.540 -0.127 -1.534 0.00 0.00 C+0 HETATM 55 C UNK 0 10.201 -0.608 -2.765 0.00 0.00 C+0 HETATM 56 C UNK 0 11.553 -0.512 -2.996 0.00 0.00 C+0 HETATM 57 C UNK 0 12.133 -0.976 -4.160 0.00 0.00 C+0 HETATM 58 C UNK 0 11.332 -1.555 -5.122 0.00 0.00 C+0 HETATM 59 C UNK 0 9.979 -1.668 -4.926 0.00 0.00 C+0 HETATM 60 C UNK 0 9.430 -1.190 -3.743 0.00 0.00 C+0 HETATM 61 O UNK 0 8.810 -2.329 -0.890 0.00 0.00 O+0 HETATM 62 C UNK 0 9.619 -3.453 -0.729 0.00 0.00 C+0 HETATM 63 C UNK 0 1.613 -1.088 0.998 0.00 0.00 C+0 HETATM 64 C UNK 0 0.730 -1.104 -0.263 0.00 0.00 C+0 HETATM 65 C UNK 0 0.799 -1.150 2.228 0.00 0.00 C+0 HETATM 66 O UNK 0 0.650 -0.241 3.074 0.00 0.00 O+0 HETATM 67 N UNK 0 0.086 -2.364 2.525 0.00 0.00 N+0 HETATM 68 C UNK 0 0.468 -3.623 1.957 0.00 0.00 C+0 HETATM 69 C UNK 0 1.680 -4.115 2.645 0.00 0.00 C+0 HETATM 70 O UNK 0 2.193 -3.449 3.553 0.00 0.00 O+0 HETATM 71 O UNK 0 2.245 -5.323 2.276 0.00 0.00 O+0 HETATM 72 C UNK 0 -0.669 -4.632 2.089 0.00 0.00 C+0 HETATM 73 C UNK 0 -1.734 -4.396 1.026 0.00 0.00 C+0 HETATM 74 C UNK 0 -3.026 -4.787 1.593 0.00 0.00 C+0 HETATM 75 O UNK 0 -3.233 -4.479 2.817 0.00 0.00 O+0 HETATM 76 N UNK 0 -4.071 -5.472 0.927 0.00 0.00 N+0 HETATM 77 C UNK 0 -4.782 -6.494 1.715 0.00 0.00 C+0 HETATM 78 H UNK 0 -5.142 -7.200 -0.599 0.00 0.00 H+0 HETATM 79 H UNK 0 -5.358 -6.186 -2.113 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.940 -1.898 -0.789 0.00 0.00 H+0 HETATM 81 H UNK 0 -5.486 -3.324 1.176 0.00 0.00 H+0 HETATM 82 H UNK 0 -7.083 -1.909 -0.938 0.00 0.00 H+0 HETATM 83 H UNK 0 -7.088 -3.690 -0.515 0.00 0.00 H+0 HETATM 84 H UNK 0 -7.944 -1.340 1.219 0.00 0.00 H+0 HETATM 85 H UNK 0 -10.200 -2.043 0.893 0.00 0.00 H+0 HETATM 86 H UNK 0 -9.445 -2.381 -0.743 0.00 0.00 H+0 HETATM 87 H UNK 0 -9.663 -3.680 0.480 0.00 0.00 H+0 HETATM 88 H UNK 0 -7.212 -4.097 1.913 0.00 0.00 H+0 HETATM 89 H UNK 0 -7.431 -2.661 2.973 0.00 0.00 H+0 HETATM 90 H UNK 0 -8.892 -3.605 2.448 0.00 0.00 H+0 HETATM 91 H UNK 0 -6.457 0.663 1.311 0.00 0.00 H+0 HETATM 92 H UNK 0 -4.099 0.448 -0.603 0.00 0.00 H+0 HETATM 93 H UNK 0 -5.459 1.674 -2.149 0.00 0.00 H+0 HETATM 94 H UNK 0 -6.256 0.189 -1.657 0.00 0.00 H+0 HETATM 95 H UNK 0 -7.745 1.286 -0.112 0.00 0.00 H+0 HETATM 96 H UNK 0 -6.906 2.898 -0.404 0.00 0.00 H+0 HETATM 97 H UNK 0 -8.292 1.156 -2.455 0.00 0.00 H+0 HETATM 98 H UNK 0 -9.033 2.613 -1.613 0.00 0.00 H+0 HETATM 99 H UNK 0 -6.652 4.457 -5.029 0.00 0.00 H+0 HETATM 100 H UNK 0 -6.831 3.088 -6.196 0.00 0.00 H+0 HETATM 101 H UNK 0 -8.076 0.743 -4.744 0.00 0.00 H+0 HETATM 102 H UNK 0 -9.482 1.881 -4.853 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.849 3.277 1.030 0.00 0.00 H+0 HETATM 104 H UNK 0 -3.731 3.300 -1.888 0.00 0.00 H+0 HETATM 105 H UNK 0 -3.500 6.663 -2.306 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.013 4.240 -1.077 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.358 2.405 -3.074 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.810 4.078 -3.338 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.549 2.734 -3.127 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.235 1.284 1.032 0.00 0.00 H+0 HETATM 111 H UNK 0 1.069 3.570 -0.299 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.009 3.406 2.577 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.777 4.353 1.270 0.00 0.00 H+0 HETATM 114 H UNK 0 1.829 4.876 2.848 0.00 0.00 H+0 HETATM 115 H UNK 0 0.349 5.812 2.728 0.00 0.00 H+0 HETATM 116 H UNK 0 2.093 5.553 0.197 0.00 0.00 H+0 HETATM 117 H UNK 0 0.563 6.491 0.565 0.00 0.00 H+0 HETATM 118 H UNK 0 0.978 7.630 4.127 0.00 0.00 H+0 HETATM 119 H UNK 0 2.274 6.482 4.535 0.00 0.00 H+0 HETATM 120 H UNK 0 4.474 8.467 2.737 0.00 0.00 H+0 HETATM 121 H UNK 0 3.064 9.604 2.839 0.00 0.00 H+0 HETATM 122 H UNK 0 2.473 1.000 2.736 0.00 0.00 H+0 HETATM 123 H UNK 0 2.737 0.286 -0.224 0.00 0.00 H+0 HETATM 124 H UNK 0 3.939 -1.277 2.051 0.00 0.00 H+0 HETATM 125 H UNK 0 4.903 0.661 -0.047 0.00 0.00 H+0 HETATM 126 H UNK 0 7.267 -1.236 2.919 0.00 0.00 H+0 HETATM 127 H UNK 0 5.702 -1.997 2.620 0.00 0.00 H+0 HETATM 128 H UNK 0 7.154 -2.497 1.655 0.00 0.00 H+0 HETATM 129 H UNK 0 7.222 0.656 -0.321 0.00 0.00 H+0 HETATM 130 H UNK 0 8.774 -1.276 1.565 0.00 0.00 H+0 HETATM 131 H UNK 0 9.453 0.817 2.299 0.00 0.00 H+0 HETATM 132 H UNK 0 10.684 0.339 1.101 0.00 0.00 H+0 HETATM 133 H UNK 0 9.368 1.539 0.646 0.00 0.00 H+0 HETATM 134 H UNK 0 10.470 -1.471 -0.114 0.00 0.00 H+0 HETATM 135 H UNK 0 10.131 0.718 -1.108 0.00 0.00 H+0 HETATM 136 H UNK 0 8.518 0.188 -1.819 0.00 0.00 H+0 HETATM 137 H UNK 0 12.198 -0.063 -2.258 0.00 0.00 H+0 HETATM 138 H UNK 0 13.206 -0.897 -4.338 0.00 0.00 H+0 HETATM 139 H UNK 0 11.748 -1.935 -6.054 0.00 0.00 H+0 HETATM 140 H UNK 0 9.352 -2.124 -5.678 0.00 0.00 H+0 HETATM 141 H UNK 0 8.368 -1.283 -3.594 0.00 0.00 H+0 HETATM 142 H UNK 0 9.140 -4.373 -1.053 0.00 0.00 H+0 HETATM 143 H UNK 0 10.607 -3.248 -1.175 0.00 0.00 H+0 HETATM 144 H UNK 0 9.748 -3.551 0.390 0.00 0.00 H+0 HETATM 145 H UNK 0 2.156 -2.097 0.957 0.00 0.00 H+0 HETATM 146 H UNK 0 0.908 -0.190 -0.868 0.00 0.00 H+0 HETATM 147 H UNK 0 0.988 -1.948 -0.927 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.339 -1.100 0.027 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.728 -2.321 3.171 0.00 0.00 H+0 HETATM 150 H UNK 0 0.675 -3.561 0.868 0.00 0.00 H+0 HETATM 151 H UNK 0 1.866 -5.960 1.601 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.168 -4.524 3.072 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.238 -5.646 1.945 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.452 -4.981 0.127 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.720 -3.292 0.786 0.00 0.00 H+0 HETATM 156 H UNK 0 -4.688 -6.297 2.802 0.00 0.00 H+0 HETATM 157 H UNK 0 -5.819 -6.579 1.388 0.00 0.00 H+0 HETATM 158 H UNK 0 -4.263 -7.463 1.533 0.00 0.00 H+0 CONECT 1 2 78 79 CONECT 2 1 3 76 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 80 CONECT 6 5 7 11 81 CONECT 7 6 8 82 83 CONECT 8 7 9 10 84 CONECT 9 8 85 86 87 CONECT 10 8 88 89 90 CONECT 11 6 12 13 CONECT 12 11 CONECT 13 11 14 91 CONECT 14 13 15 22 92 CONECT 15 14 16 93 94 CONECT 16 15 17 95 96 CONECT 17 16 18 97 98 CONECT 18 17 19 CONECT 19 18 20 21 CONECT 20 19 99 100 CONECT 21 19 101 102 CONECT 22 14 23 24 CONECT 23 22 CONECT 24 22 25 103 CONECT 25 24 26 29 104 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 105 CONECT 29 25 30 31 106 CONECT 30 29 107 108 109 CONECT 31 29 32 33 CONECT 32 31 CONECT 33 31 34 110 CONECT 34 33 35 42 111 CONECT 35 34 36 112 113 CONECT 36 35 37 114 115 CONECT 37 36 38 116 117 CONECT 38 37 39 CONECT 39 38 40 41 CONECT 40 39 118 119 CONECT 41 39 120 121 CONECT 42 34 43 44 CONECT 43 42 CONECT 44 42 45 122 CONECT 45 44 46 63 123 CONECT 46 45 47 124 CONECT 47 46 48 125 CONECT 48 47 49 50 CONECT 49 48 126 127 128 CONECT 50 48 51 129 CONECT 51 50 52 53 130 CONECT 52 51 131 132 133 CONECT 53 51 54 61 134 CONECT 54 53 55 135 136 CONECT 55 54 56 60 CONECT 56 55 57 137 CONECT 57 56 58 138 CONECT 58 57 59 139 CONECT 59 58 60 140 CONECT 60 59 55 141 CONECT 61 53 62 CONECT 62 61 142 143 144 CONECT 63 45 64 65 145 CONECT 64 63 146 147 148 CONECT 65 63 66 67 CONECT 66 65 CONECT 67 65 68 149 CONECT 68 67 69 72 150 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 151 CONECT 72 68 73 152 153 CONECT 73 72 74 154 155 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 77 2 CONECT 77 76 156 157 158 CONECT 78 1 CONECT 79 1 CONECT 80 5 CONECT 81 6 CONECT 82 7 CONECT 83 7 CONECT 84 8 CONECT 85 9 CONECT 86 9 CONECT 87 9 CONECT 88 10 CONECT 89 10 CONECT 90 10 CONECT 91 13 CONECT 92 14 CONECT 93 15 CONECT 94 15 CONECT 95 16 CONECT 96 16 CONECT 97 17 CONECT 98 17 CONECT 99 20 CONECT 100 20 CONECT 101 21 CONECT 102 21 CONECT 103 24 CONECT 104 25 CONECT 105 28 CONECT 106 29 CONECT 107 30 CONECT 108 30 CONECT 109 30 CONECT 110 33 CONECT 111 34 CONECT 112 35 CONECT 113 35 CONECT 114 36 CONECT 115 36 CONECT 116 37 CONECT 117 37 CONECT 118 40 CONECT 119 40 CONECT 120 41 CONECT 121 41 CONECT 122 44 CONECT 123 45 CONECT 124 46 CONECT 125 47 CONECT 126 49 CONECT 127 49 CONECT 128 49 CONECT 129 50 CONECT 130 51 CONECT 131 52 CONECT 132 52 CONECT 133 52 CONECT 134 53 CONECT 135 54 CONECT 136 54 CONECT 137 56 CONECT 138 57 CONECT 139 58 CONECT 140 59 CONECT 141 60 CONECT 142 62 CONECT 143 62 CONECT 144 62 CONECT 145 63 CONECT 146 64 CONECT 147 64 CONECT 148 64 CONECT 149 67 CONECT 150 68 CONECT 151 71 CONECT 152 72 CONECT 153 72 CONECT 154 73 CONECT 155 73 CONECT 156 77 CONECT 157 77 CONECT 158 77 MASTER 0 0 0 0 0 0 0 0 158 0 318 0 END SMILES for NP0011722 ([D-Leu1]MC-RR)[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([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])C1([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(=O)O[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] INCHI for NP0011722 ([D-Leu1]MC-RR)InChI=1S/C52H81N13O12/c1-28(2)25-39-48(72)61-37(18-14-24-58-52(55)56)47(71)64-42(50(75)76)32(6)44(68)60-36(17-13-23-57-51(53)54)46(70)59-35(20-19-29(3)26-30(4)40(77-9)27-34-15-11-10-12-16-34)31(5)43(67)62-38(49(73)74)21-22-41(66)65(8)33(7)45(69)63-39/h10-12,15-16,19-20,26,28,30-32,35-40,42H,7,13-14,17-18,21-25,27H2,1-6,8-9H3,(H,59,70)(H,60,68)(H,61,72)(H,62,67)(H,63,69)(H,64,71)(H,73,74)(H,75,76)(H4,53,54,57)(H4,55,56,58)/b20-19+,29-26+/t30-,31-,32-,35-,36-,37-,38+,39+,40-,42+/m0/s1 3D Structure for NP0011722 ([D-Leu1]MC-RR) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C52H81N13O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1080.2990 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1079.61277 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (5R,8S,11R,12S,15S,18S,19S,22R)-8,15-bis({3-[(diaminomethylidene)amino]propyl})-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,12,19-trimethyl-2-methylidene-5-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (5R,8S,11R,12S,15S,18S,19S,22R)-8,15-bis({3-[(diaminomethylidene)amino]propyl})-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,12,19-trimethyl-2-methylidene-5-(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@@H](C)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(C)C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C52H81N13O12/c1-28(2)25-39-48(72)61-37(18-14-24-58-52(55)56)47(71)64-42(50(75)76)32(6)44(68)60-36(17-13-23-57-51(53)54)46(70)59-35(20-19-29(3)26-30(4)40(77-9)27-34-15-11-10-12-16-34)31(5)43(67)62-38(49(73)74)21-22-41(66)65(8)33(7)45(69)63-39/h10-12,15-16,19-20,26,28,30-32,35-40,42H,7,13-14,17-18,21-25,27H2,1-6,8-9H3,(H,59,70)(H,60,68)(H,61,72)(H,62,67)(H,63,69)(H,64,71)(H,73,74)(H,75,76)(H4,53,54,57)(H4,55,56,58)/b20-19+,29-26+/t30-,31-,32-,35-,36-,37-,38+,39+,40-,42+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BMULUGRVOLWIKI-AHYMVQLDSA-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 | NPA028746 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146684772 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
