Showing NP-Card for Cyanopeptoline CB071 (NP0007912)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 05:28:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:58:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0007912 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cyanopeptoline CB071 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cyanopeptoline CB071 belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Cyanopeptoline CB071 is found in Aphanocapsa. Cyanopeptoline CB071 was first documented in 2008 (PMID: 18670126). Based on a literature review very few articles have been published on Cyanopeptoline CB071. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0007912 (Cyanopeptoline CB071)
Mrv1652307012119533D
147149 0 0 0 0 999 V2000
11.8470 -3.6400 2.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6281 -4.1058 1.6193 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9606 -2.9789 0.8252 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5159 -1.8767 1.7323 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8613 -0.7230 1.0679 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5838 -1.0968 0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2467 -2.2859 0.4789 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8849 -0.1214 -0.3792 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6938 -0.2550 -1.1508 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4948 -1.6899 -1.6212 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6320 -2.1305 -2.5086 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4432 -3.5519 -2.9317 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4622 -4.2321 -2.5683 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3951 -4.1270 -3.7534 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5225 0.2827 -0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6773 0.7613 0.6964 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2243 0.3109 -1.0273 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0851 0.8517 -0.2987 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5378 1.9463 -1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5318 1.7527 -2.3691 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0204 3.1803 -0.6539 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0070 3.6690 0.6965 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1833 4.6470 0.7448 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0510 5.7608 -0.2528 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2429 6.7218 -0.1615 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1945 7.7729 -1.0253 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2066 8.9196 -1.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0719 9.2905 -2.7483 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3565 9.9997 -0.4443 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2524 4.2133 1.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4472 5.4741 0.9690 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3031 3.6047 1.9092 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2283 2.5708 1.5528 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2360 2.1555 0.1143 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0435 3.1905 -0.6392 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5250 2.7629 -0.5155 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6824 1.7511 -1.3873 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5791 2.3583 0.9283 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6779 3.0013 1.8076 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7860 3.8318 2.7315 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5615 1.3335 1.1971 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8837 2.0178 1.4663 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4142 2.8664 0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9505 1.0786 1.9653 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6411 0.3879 3.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6655 0.2390 0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6265 0.2692 -0.6216 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8083 -0.8929 0.1239 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8721 -1.6157 -1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9588 -1.3630 1.1357 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8999 -2.1358 2.1291 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5975 -3.2316 1.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0490 -4.4751 1.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6783 -5.5158 0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9098 -5.3141 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5791 -6.3527 -0.6008 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9919 -7.6262 -0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4969 -4.0704 0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0772 -3.8516 -0.5061 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.8430 -3.0400 0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8165 -2.2317 0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3246 -2.6713 2.0076 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1459 -2.7022 -0.2547 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1484 -2.2677 -1.1683 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1864 -3.0906 -2.4839 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4809 -2.9836 -3.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8781 -4.5223 -2.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9798 -0.8612 -1.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8826 -0.2105 -2.0219 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1469 -0.1632 -1.1178 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0484 -0.2783 -0.0970 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4623 -0.1746 1.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5942 -3.2125 1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3064 -4.5056 2.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6164 -2.8797 3.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8615 -4.9199 0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8790 -4.4920 2.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1229 -3.4257 0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6886 -2.5564 0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3983 -1.4897 2.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8487 -2.3066 2.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6752 0.0491 1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5606 -0.2594 0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3270 0.8609 -0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9499 0.2883 -2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5157 -1.7766 -2.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4081 -2.3603 -0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5260 -1.5194 -3.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6184 -2.0150 -2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1277 -4.6939 -3.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0920 -0.0676 -1.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4529 1.1623 0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5928 3.8372 -1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3870 2.8030 1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2510 5.0256 1.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0966 4.0417 0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0902 5.3141 -1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1714 6.3732 -0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3122 7.1094 0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1669 6.0668 -0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4954 10.1302 -3.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5085 8.6548 -3.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2284 10.1939 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5312 10.6083 -0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4939 3.9570 2.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0541 1.6784 2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8497 1.2020 0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3025 1.8980 -0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7601 3.2072 -1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9329 4.2068 -0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1772 3.5997 -0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1196 1.8820 -2.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3687 0.7719 2.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6688 2.7054 2.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1794 3.9454 0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2230 2.4630 -0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5493 2.8499 0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0952 0.2746 1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9266 1.6082 2.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3985 0.6865 4.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6989 -0.7134 3.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6792 0.7252 3.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4496 -0.9452 -1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4471 -2.6028 -1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9737 -1.6452 -1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5336 -0.5277 1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5051 -1.4753 2.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1298 -2.5577 2.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0835 -4.6875 1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2047 -6.4735 0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7003 -8.2837 -1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0423 -7.5497 -1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7476 -8.1341 0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3720 -2.0855 0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4379 -3.7422 -0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1307 -2.6370 -0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3112 -2.7284 -3.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2903 -3.4524 -4.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1998 -3.6869 -2.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8353 -1.9575 -3.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3161 -4.5592 -1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2338 -5.0416 -2.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8162 -5.1020 -1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6518 -1.2122 -0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3069 -0.3284 2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3096 -0.9255 1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0768 0.8377 1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
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11 12 1 0 0 0 0
12 13 2 0 0 0 0
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9 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
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18 19 1 0 0 0 0
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42 43 1 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
41 46 1 0 0 0 0
46 47 2 0 0 0 0
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48 49 1 0 0 0 0
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51 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
55 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 2 0 0 0 0
50 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
64 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
71 18 1 0 0 0 0
39 33 1 0 0 0 0
60 52 1 0 0 0 0
1 73 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
2 76 1 0 0 0 0
2 77 1 0 0 0 0
3 78 1 0 0 0 0
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8 84 1 0 0 0 0
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10 86 1 0 0 0 0
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11 88 1 0 0 0 0
11 89 1 0 0 0 0
14 90 1 0 0 0 0
17 91 1 0 0 0 0
18 92 1 1 0 0 0
21 93 1 0 0 0 0
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24 97 1 0 0 0 0
24 98 1 0 0 0 0
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25100 1 0 0 0 0
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M END
3D MOL for NP0007912 (Cyanopeptoline CB071)
RDKit 3D
147149 0 0 0 0 0 0 0 0999 V2000
11.8470 -3.6400 2.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6281 -4.1058 1.6193 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9606 -2.9789 0.8252 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5159 -1.8767 1.7323 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8613 -0.7230 1.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5838 -1.0968 0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2467 -2.2859 0.4789 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8849 -0.1214 -0.3792 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6938 -0.2550 -1.1508 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4948 -1.6899 -1.6212 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6320 -2.1305 -2.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4432 -3.5519 -2.9317 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4622 -4.2321 -2.5683 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3951 -4.1270 -3.7534 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5225 0.2827 -0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6773 0.7613 0.6964 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2243 0.3109 -1.0273 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0851 0.8517 -0.2987 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5378 1.9463 -1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5318 1.7527 -2.3691 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0204 3.1803 -0.6539 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0070 3.6690 0.6965 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1833 4.6470 0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0510 5.7608 -0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2429 6.7218 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1945 7.7729 -1.0253 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2066 8.9196 -1.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0719 9.2905 -2.7483 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3565 9.9997 -0.4443 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2524 4.2133 1.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4472 5.4741 0.9690 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3031 3.6047 1.9092 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2283 2.5708 1.5528 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2360 2.1555 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0435 3.1905 -0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5250 2.7629 -0.5155 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6824 1.7511 -1.3873 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5791 2.3583 0.9283 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6779 3.0013 1.8076 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7860 3.8318 2.7315 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5615 1.3335 1.1971 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8837 2.0178 1.4663 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4142 2.8664 0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9505 1.0786 1.9653 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6411 0.3879 3.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6655 0.2390 0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6265 0.2692 -0.6216 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8083 -0.8929 0.1239 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8721 -1.6157 -1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9588 -1.3630 1.1357 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8999 -2.1358 2.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5975 -3.2316 1.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0490 -4.4751 1.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6783 -5.5158 0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9098 -5.3141 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.4969 -4.0704 0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.8430 -3.0400 0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5928 3.8372 -1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3870 2.8030 1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
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39 33 1 0
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72146 1 0
72147 1 0
M END
3D SDF for NP0007912 (Cyanopeptoline CB071)
Mrv1652307012119533D
147149 0 0 0 0 999 V2000
11.8470 -3.6400 2.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6281 -4.1058 1.6193 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9606 -2.9789 0.8252 C 0 0 2 0 0 0 0 0 0 0 0 0
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8.8613 -0.7230 1.0679 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5838 -1.0968 0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2467 -2.2859 0.4789 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.6938 -0.2550 -1.1508 C 0 0 1 0 0 0 0 0 0 0 0 0
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6.4432 -3.5519 -2.9317 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4622 -4.2321 -2.5683 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.5225 0.2827 -0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6773 0.7613 0.6964 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2243 0.3109 -1.0273 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0851 0.8517 -0.2987 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5378 1.9463 -1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5318 1.7527 -2.3691 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0204 3.1803 -0.6539 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0070 3.6690 0.6965 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1833 4.6470 0.7448 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0510 5.7608 -0.2528 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2429 6.7218 -0.1615 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.2524 4.2133 1.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4623 -0.1746 1.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5942 -3.2125 1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3870 2.8030 1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2510 5.0256 1.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0966 4.0417 0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1714 6.3732 -0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3122 7.1094 0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1669 6.0668 -0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4954 10.1302 -3.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5085 8.6548 -3.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2284 10.1939 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5312 10.6083 -0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4939 3.9570 2.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 80 1 0 0 0 0
4 81 1 0 0 0 0
5 82 1 0 0 0 0
5 83 1 0 0 0 0
8 84 1 0 0 0 0
9 85 1 6 0 0 0
10 86 1 0 0 0 0
10 87 1 0 0 0 0
11 88 1 0 0 0 0
11 89 1 0 0 0 0
14 90 1 0 0 0 0
17 91 1 0 0 0 0
18 92 1 1 0 0 0
21 93 1 0 0 0 0
22 94 1 1 0 0 0
23 95 1 0 0 0 0
23 96 1 0 0 0 0
24 97 1 0 0 0 0
24 98 1 0 0 0 0
25 99 1 0 0 0 0
25100 1 0 0 0 0
28101 1 0 0 0 0
28102 1 0 0 0 0
29103 1 0 0 0 0
29104 1 0 0 0 0
32105 1 0 0 0 0
33106 1 1 0 0 0
34107 1 0 0 0 0
34108 1 0 0 0 0
35109 1 0 0 0 0
35110 1 0 0 0 0
36111 1 1 0 0 0
37112 1 0 0 0 0
41113 1 1 0 0 0
42114 1 1 0 0 0
43115 1 0 0 0 0
43116 1 0 0 0 0
43117 1 0 0 0 0
44118 1 0 0 0 0
44119 1 0 0 0 0
45120 1 0 0 0 0
45121 1 0 0 0 0
45122 1 0 0 0 0
49123 1 0 0 0 0
49124 1 0 0 0 0
49125 1 0 0 0 0
50126 1 1 0 0 0
51127 1 0 0 0 0
51128 1 0 0 0 0
53129 1 0 0 0 0
54130 1 0 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
63135 1 0 0 0 0
64136 1 1 0 0 0
65137 1 6 0 0 0
66138 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
67143 1 0 0 0 0
71144 1 1 0 0 0
72145 1 0 0 0 0
72146 1 0 0 0 0
72147 1 0 0 0 0
M END
> <DATABASE_ID>
NP0007912
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]2([H])C(=O)N([C@]([H])(O[H])C([H])([H])C2([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C(Cl)=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C48H75ClN10O13/c1-9-11-12-15-35(60)53-31(18-21-37(62)63)42(65)57-39-27(6)72-47(70)38(25(3)4)56-43(66)33(24-28-16-19-34(71-8)29(49)23-28)58(7)46(69)40(26(5)10-2)59-36(61)20-17-32(45(59)68)55-41(64)30(54-44(39)67)14-13-22-52-48(50)51/h16,19,23,25-27,30-33,36,38-40,61H,9-15,17-18,20-22,24H2,1-8H3,(H,53,60)(H,54,67)(H,55,64)(H,56,66)(H,57,65)(H,62,63)(H4,50,51,52)/t26-,27+,30-,31-,32+,33-,36+,38-,39+,40-/m0/s1
> <INCHI_KEY>
NCIYGUIDUVAJPC-AZARJOBUSA-N
> <FORMULA>
C48H75ClN10O13
> <MOLECULAR_WEIGHT>
1035.64
> <EXACT_MASS>
1034.5203602
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
147
> <JCHEM_AVERAGE_POLARIZABILITY>
109.26686515859015
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4S)-4-{[(2S,5S,8S,11R,12R,15S,18R,21R)-2-[(2S)-butan-2-yl]-5-[(3-chloro-4-methoxyphenyl)methyl]-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-4-hexanamidobutanoic acid
> <ALOGPS_LOGP>
1.71
> <JCHEM_LOGP>
-0.6474790455001119
> <ALOGPS_LOGS>
-4.56
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.485831616528253
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.79312059514444
> <JCHEM_PKA_STRONGEST_BASIC>
10.714429018064772
> <JCHEM_POLAR_SURFACE_AREA>
343.58
> <JCHEM_REFRACTIVITY>
260.7544000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.86e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-{[(2S,5S,8S,11R,12R,15S,18R,21R)-2-[(2S)-butan-2-yl]-5-[(3-chloro-4-methoxyphenyl)methyl]-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-4-hexanamidobutanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0007912 (Cyanopeptoline CB071)
RDKit 3D
147149 0 0 0 0 0 0 0 0999 V2000
11.8470 -3.6400 2.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6281 -4.1058 1.6193 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9606 -2.9789 0.8252 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5159 -1.8767 1.7323 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8613 -0.7230 1.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5838 -1.0968 0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2467 -2.2859 0.4789 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8849 -0.1214 -0.3792 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6938 -0.2550 -1.1508 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4948 -1.6899 -1.6212 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6320 -2.1305 -2.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4432 -3.5519 -2.9317 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4622 -4.2321 -2.5683 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3951 -4.1270 -3.7534 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5225 0.2827 -0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6773 0.7613 0.6964 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2243 0.3109 -1.0273 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0851 0.8517 -0.2987 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5378 1.9463 -1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5318 1.7527 -2.3691 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0204 3.1803 -0.6539 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0070 3.6690 0.6965 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1833 4.6470 0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0510 5.7608 -0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2429 6.7218 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1945 7.7729 -1.0253 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2066 8.9196 -1.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0719 9.2905 -2.7483 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3565 9.9997 -0.4443 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2524 4.2133 1.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4472 5.4741 0.9690 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3031 3.6047 1.9092 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2283 2.5708 1.5528 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2360 2.1555 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0435 3.1905 -0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5250 2.7629 -0.5155 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6824 1.7511 -1.3873 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5791 2.3583 0.9283 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6779 3.0013 1.8076 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7860 3.8318 2.7315 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5615 1.3335 1.1971 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8837 2.0178 1.4663 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4142 2.8664 0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9505 1.0786 1.9653 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6411 0.3879 3.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6655 0.2390 0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6265 0.2692 -0.6216 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8083 -0.8929 0.1239 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8721 -1.6157 -1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9588 -1.3630 1.1357 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8999 -2.1358 2.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5975 -3.2316 1.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0490 -4.4751 1.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6783 -5.5158 0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9098 -5.3141 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5791 -6.3527 -0.6008 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9919 -7.6262 -0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4969 -4.0704 0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0772 -3.8516 -0.5061 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.8430 -3.0400 0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8165 -2.2317 0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3246 -2.6713 2.0076 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1459 -2.7022 -0.2547 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1484 -2.2677 -1.1683 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1864 -3.0906 -2.4839 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4809 -2.9836 -3.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8781 -4.5223 -2.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9798 -0.8612 -1.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8826 -0.2105 -2.0219 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1469 -0.1632 -1.1178 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0484 -0.2783 -0.0970 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4623 -0.1746 1.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5942 -3.2125 1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3064 -4.5056 2.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6164 -2.8797 3.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8615 -4.9199 0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8790 -4.4920 2.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1229 -3.4257 0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6886 -2.5564 0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3983 -1.4897 2.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8487 -2.3066 2.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6752 0.0491 1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5606 -0.2594 0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3270 0.8609 -0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9499 0.2883 -2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5157 -1.7766 -2.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4081 -2.3603 -0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5260 -1.5194 -3.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6184 -2.0150 -2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1277 -4.6939 -3.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0920 -0.0676 -1.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4529 1.1623 0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5928 3.8372 -1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3870 2.8030 1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2510 5.0256 1.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0966 4.0417 0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0902 5.3141 -1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1714 6.3732 -0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3122 7.1094 0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1669 6.0668 -0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4954 10.1302 -3.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5085 8.6548 -3.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2284 10.1939 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5312 10.6083 -0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4939 3.9570 2.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0541 1.6784 2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8497 1.2020 0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3025 1.8980 -0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7601 3.2072 -1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9329 4.2068 -0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1772 3.5997 -0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1196 1.8820 -2.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3687 0.7719 2.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6688 2.7054 2.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1794 3.9454 0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2230 2.4630 -0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5493 2.8499 0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0952 0.2746 1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9266 1.6082 2.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3985 0.6865 4.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6989 -0.7134 3.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6792 0.7252 3.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4496 -0.9452 -1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4471 -2.6028 -1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9737 -1.6452 -1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5336 -0.5277 1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5051 -1.4753 2.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1298 -2.5577 2.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0835 -4.6875 1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2047 -6.4735 0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7003 -8.2837 -1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0423 -7.5497 -1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7476 -8.1341 0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3720 -2.0855 0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4379 -3.7422 -0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1307 -2.6370 -0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3112 -2.7284 -3.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2903 -3.4524 -4.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1998 -3.6869 -2.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8353 -1.9575 -3.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3161 -4.5592 -1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2338 -5.0416 -2.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8162 -5.1020 -1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6518 -1.2122 -0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3069 -0.3284 2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3096 -0.9255 1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0768 0.8377 1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
9 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 2 3
27 28 1 0
27 29 1 0
22 30 1 0
30 31 2 0
30 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
36 38 1 0
38 39 1 0
39 40 2 0
38 41 1 0
41 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
41 46 1 0
46 47 2 0
46 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
51 52 1 0
52 53 2 0
53 54 1 0
54 55 2 0
55 56 1 0
56 57 1 0
55 58 1 0
58 59 1 0
58 60 2 0
50 61 1 0
61 62 2 0
61 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
65 67 1 0
64 68 1 0
68 69 2 0
68 70 1 0
70 71 1 0
71 72 1 0
71 18 1 0
39 33 1 0
60 52 1 0
1 73 1 0
1 74 1 0
1 75 1 0
2 76 1 0
2 77 1 0
3 78 1 0
3 79 1 0
4 80 1 0
4 81 1 0
5 82 1 0
5 83 1 0
8 84 1 0
9 85 1 6
10 86 1 0
10 87 1 0
11 88 1 0
11 89 1 0
14 90 1 0
17 91 1 0
18 92 1 1
21 93 1 0
22 94 1 1
23 95 1 0
23 96 1 0
24 97 1 0
24 98 1 0
25 99 1 0
25100 1 0
28101 1 0
28102 1 0
29103 1 0
29104 1 0
32105 1 0
33106 1 1
34107 1 0
34108 1 0
35109 1 0
35110 1 0
36111 1 1
37112 1 0
41113 1 1
42114 1 1
43115 1 0
43116 1 0
43117 1 0
44118 1 0
44119 1 0
45120 1 0
45121 1 0
45122 1 0
49123 1 0
49124 1 0
49125 1 0
50126 1 1
51127 1 0
51128 1 0
53129 1 0
54130 1 0
57131 1 0
57132 1 0
57133 1 0
60134 1 0
63135 1 0
64136 1 1
65137 1 6
66138 1 0
66139 1 0
66140 1 0
67141 1 0
67142 1 0
67143 1 0
71144 1 1
72145 1 0
72146 1 0
72147 1 0
M END
PDB for NP0007912 (Cyanopeptoline CB071)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 11.847 -3.640 2.358 0.00 0.00 C+0 HETATM 2 C UNK 0 10.628 -4.106 1.619 0.00 0.00 C+0 HETATM 3 C UNK 0 9.961 -2.979 0.825 0.00 0.00 C+0 HETATM 4 C UNK 0 9.516 -1.877 1.732 0.00 0.00 C+0 HETATM 5 C UNK 0 8.861 -0.723 1.068 0.00 0.00 C+0 HETATM 6 C UNK 0 7.584 -1.097 0.353 0.00 0.00 C+0 HETATM 7 O UNK 0 7.247 -2.286 0.479 0.00 0.00 O+0 HETATM 8 N UNK 0 6.885 -0.121 -0.379 0.00 0.00 N+0 HETATM 9 C UNK 0 5.694 -0.255 -1.151 0.00 0.00 C+0 HETATM 10 C UNK 0 5.495 -1.690 -1.621 0.00 0.00 C+0 HETATM 11 C UNK 0 6.632 -2.131 -2.509 0.00 0.00 C+0 HETATM 12 C UNK 0 6.443 -3.552 -2.932 0.00 0.00 C+0 HETATM 13 O UNK 0 5.462 -4.232 -2.568 0.00 0.00 O+0 HETATM 14 O UNK 0 7.395 -4.127 -3.753 0.00 0.00 O+0 HETATM 15 C UNK 0 4.523 0.283 -0.477 0.00 0.00 C+0 HETATM 16 O UNK 0 4.677 0.761 0.696 0.00 0.00 O+0 HETATM 17 N UNK 0 3.224 0.311 -1.027 0.00 0.00 N+0 HETATM 18 C UNK 0 2.085 0.852 -0.299 0.00 0.00 C+0 HETATM 19 C UNK 0 1.538 1.946 -1.101 0.00 0.00 C+0 HETATM 20 O UNK 0 1.532 1.753 -2.369 0.00 0.00 O+0 HETATM 21 N UNK 0 1.020 3.180 -0.654 0.00 0.00 N+0 HETATM 22 C UNK 0 1.007 3.669 0.697 0.00 0.00 C+0 HETATM 23 C UNK 0 2.183 4.647 0.745 0.00 0.00 C+0 HETATM 24 C UNK 0 2.051 5.761 -0.253 0.00 0.00 C+0 HETATM 25 C UNK 0 3.243 6.722 -0.162 0.00 0.00 C+0 HETATM 26 N UNK 0 3.195 7.773 -1.025 0.00 0.00 N+0 HETATM 27 C UNK 0 3.207 8.920 -1.373 0.00 0.00 C+0 HETATM 28 N UNK 0 3.072 9.290 -2.748 0.00 0.00 N+0 HETATM 29 N UNK 0 3.357 10.000 -0.444 0.00 0.00 N+0 HETATM 30 C UNK 0 -0.252 4.213 1.203 0.00 0.00 C+0 HETATM 31 O UNK 0 -0.447 5.474 0.969 0.00 0.00 O+0 HETATM 32 N UNK 0 -1.303 3.605 1.909 0.00 0.00 N+0 HETATM 33 C UNK 0 -2.228 2.571 1.553 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.236 2.155 0.114 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.043 3.191 -0.639 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.525 2.763 -0.516 0.00 0.00 C+0 HETATM 37 O UNK 0 -4.682 1.751 -1.387 0.00 0.00 O+0 HETATM 38 N UNK 0 -4.579 2.358 0.928 0.00 0.00 N+0 HETATM 39 C UNK 0 -3.678 3.001 1.808 0.00 0.00 C+0 HETATM 40 O UNK 0 -3.786 3.832 2.732 0.00 0.00 O+0 HETATM 41 C UNK 0 -5.561 1.333 1.197 0.00 0.00 C+0 HETATM 42 C UNK 0 -6.884 2.018 1.466 0.00 0.00 C+0 HETATM 43 C UNK 0 -7.414 2.866 0.366 0.00 0.00 C+0 HETATM 44 C UNK 0 -7.950 1.079 1.965 0.00 0.00 C+0 HETATM 45 C UNK 0 -7.641 0.388 3.259 0.00 0.00 C+0 HETATM 46 C UNK 0 -5.665 0.239 0.232 0.00 0.00 C+0 HETATM 47 O UNK 0 -6.627 0.269 -0.622 0.00 0.00 O+0 HETATM 48 N UNK 0 -4.808 -0.893 0.124 0.00 0.00 N+0 HETATM 49 C UNK 0 -4.872 -1.616 -1.172 0.00 0.00 C+0 HETATM 50 C UNK 0 -3.959 -1.363 1.136 0.00 0.00 C+0 HETATM 51 C UNK 0 -4.900 -2.136 2.129 0.00 0.00 C+0 HETATM 52 C UNK 0 -5.598 -3.232 1.435 0.00 0.00 C+0 HETATM 53 C UNK 0 -5.049 -4.475 1.295 0.00 0.00 C+0 HETATM 54 C UNK 0 -5.678 -5.516 0.632 0.00 0.00 C+0 HETATM 55 C UNK 0 -6.910 -5.314 0.084 0.00 0.00 C+0 HETATM 56 O UNK 0 -7.579 -6.353 -0.601 0.00 0.00 O+0 HETATM 57 C UNK 0 -6.992 -7.626 -0.740 0.00 0.00 C+0 HETATM 58 C UNK 0 -7.497 -4.070 0.208 0.00 0.00 C+0 HETATM 59 Cl UNK 0 -9.077 -3.852 -0.506 0.00 0.00 Cl+0 HETATM 60 C UNK 0 -6.843 -3.040 0.878 0.00 0.00 C+0 HETATM 61 C UNK 0 -2.817 -2.232 0.841 0.00 0.00 C+0 HETATM 62 O UNK 0 -2.325 -2.671 2.008 0.00 0.00 O+0 HETATM 63 N UNK 0 -2.146 -2.702 -0.255 0.00 0.00 N+0 HETATM 64 C UNK 0 -1.148 -2.268 -1.168 0.00 0.00 C+0 HETATM 65 C UNK 0 -1.186 -3.091 -2.484 0.00 0.00 C+0 HETATM 66 C UNK 0 -2.481 -2.984 -3.209 0.00 0.00 C+0 HETATM 67 C UNK 0 -0.878 -4.522 -2.067 0.00 0.00 C+0 HETATM 68 C UNK 0 -0.980 -0.861 -1.448 0.00 0.00 C+0 HETATM 69 O UNK 0 -1.883 -0.211 -2.022 0.00 0.00 O+0 HETATM 70 O UNK 0 0.147 -0.163 -1.118 0.00 0.00 O+0 HETATM 71 C UNK 0 1.048 -0.278 -0.097 0.00 0.00 C+0 HETATM 72 C UNK 0 0.462 -0.175 1.291 0.00 0.00 C+0 HETATM 73 H UNK 0 12.594 -3.212 1.650 0.00 0.00 H+0 HETATM 74 H UNK 0 12.306 -4.506 2.861 0.00 0.00 H+0 HETATM 75 H UNK 0 11.616 -2.880 3.127 0.00 0.00 H+0 HETATM 76 H UNK 0 10.861 -4.920 0.927 0.00 0.00 H+0 HETATM 77 H UNK 0 9.879 -4.492 2.357 0.00 0.00 H+0 HETATM 78 H UNK 0 9.123 -3.426 0.297 0.00 0.00 H+0 HETATM 79 H UNK 0 10.689 -2.556 0.096 0.00 0.00 H+0 HETATM 80 H UNK 0 10.398 -1.490 2.305 0.00 0.00 H+0 HETATM 81 H UNK 0 8.849 -2.307 2.518 0.00 0.00 H+0 HETATM 82 H UNK 0 8.675 0.049 1.849 0.00 0.00 H+0 HETATM 83 H UNK 0 9.561 -0.259 0.329 0.00 0.00 H+0 HETATM 84 H UNK 0 7.327 0.861 -0.334 0.00 0.00 H+0 HETATM 85 H UNK 0 5.950 0.288 -2.139 0.00 0.00 H+0 HETATM 86 H UNK 0 4.516 -1.777 -2.167 0.00 0.00 H+0 HETATM 87 H UNK 0 5.408 -2.360 -0.768 0.00 0.00 H+0 HETATM 88 H UNK 0 6.526 -1.519 -3.462 0.00 0.00 H+0 HETATM 89 H UNK 0 7.618 -2.015 -2.090 0.00 0.00 H+0 HETATM 90 H UNK 0 8.128 -4.694 -3.323 0.00 0.00 H+0 HETATM 91 H UNK 0 3.092 -0.068 -1.976 0.00 0.00 H+0 HETATM 92 H UNK 0 2.453 1.162 0.692 0.00 0.00 H+0 HETATM 93 H UNK 0 0.593 3.837 -1.374 0.00 0.00 H+0 HETATM 94 H UNK 0 1.387 2.803 1.312 0.00 0.00 H+0 HETATM 95 H UNK 0 2.251 5.026 1.779 0.00 0.00 H+0 HETATM 96 H UNK 0 3.097 4.042 0.552 0.00 0.00 H+0 HETATM 97 H UNK 0 2.090 5.314 -1.279 0.00 0.00 H+0 HETATM 98 H UNK 0 1.171 6.373 -0.216 0.00 0.00 H+0 HETATM 99 H UNK 0 3.312 7.109 0.909 0.00 0.00 H+0 HETATM 100 H UNK 0 4.167 6.067 -0.220 0.00 0.00 H+0 HETATM 101 H UNK 0 3.495 10.130 -3.144 0.00 0.00 H+0 HETATM 102 H UNK 0 2.509 8.655 -3.350 0.00 0.00 H+0 HETATM 103 H UNK 0 4.228 10.194 0.057 0.00 0.00 H+0 HETATM 104 H UNK 0 2.531 10.608 -0.281 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.494 3.957 2.911 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.054 1.678 2.179 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.850 1.202 0.092 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.303 1.898 -0.338 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.760 3.207 -1.686 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.933 4.207 -0.201 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.177 3.600 -0.731 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.120 1.882 -2.182 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.369 0.772 2.171 0.00 0.00 H+0 HETATM 114 H UNK 0 -6.669 2.705 2.339 0.00 0.00 H+0 HETATM 115 H UNK 0 -7.179 3.945 0.482 0.00 0.00 H+0 HETATM 116 H UNK 0 -7.223 2.463 -0.642 0.00 0.00 H+0 HETATM 117 H UNK 0 -8.549 2.850 0.441 0.00 0.00 H+0 HETATM 118 H UNK 0 -8.095 0.275 1.180 0.00 0.00 H+0 HETATM 119 H UNK 0 -8.927 1.608 2.093 0.00 0.00 H+0 HETATM 120 H UNK 0 -8.399 0.687 4.058 0.00 0.00 H+0 HETATM 121 H UNK 0 -7.699 -0.713 3.115 0.00 0.00 H+0 HETATM 122 H UNK 0 -6.679 0.725 3.691 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.450 -0.945 -1.939 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.447 -2.603 -1.091 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.974 -1.645 -1.425 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.534 -0.528 1.779 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.505 -1.475 2.720 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.130 -2.558 2.852 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.083 -4.688 1.712 0.00 0.00 H+0 HETATM 130 H UNK 0 -5.205 -6.473 0.546 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.700 -8.284 -1.300 0.00 0.00 H+0 HETATM 132 H UNK 0 -6.042 -7.550 -1.328 0.00 0.00 H+0 HETATM 133 H UNK 0 -6.748 -8.134 0.199 0.00 0.00 H+0 HETATM 134 H UNK 0 -7.372 -2.086 0.933 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.438 -3.742 -0.506 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.131 -2.637 -0.762 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.311 -2.728 -3.067 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.290 -3.452 -4.232 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.200 -3.687 -2.744 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.835 -1.958 -3.337 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.316 -4.559 -1.116 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.234 -5.042 -2.831 0.00 0.00 H+0 HETATM 143 H UNK 0 -1.816 -5.102 -1.907 0.00 0.00 H+0 HETATM 144 H UNK 0 1.652 -1.212 -0.103 0.00 0.00 H+0 HETATM 145 H UNK 0 1.307 -0.328 2.025 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.310 -0.926 1.482 0.00 0.00 H+0 HETATM 147 H UNK 0 0.077 0.838 1.535 0.00 0.00 H+0 CONECT 1 2 73 74 75 CONECT 2 1 3 76 77 CONECT 3 2 4 78 79 CONECT 4 3 5 80 81 CONECT 5 4 6 82 83 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 84 CONECT 9 8 10 15 85 CONECT 10 9 11 86 87 CONECT 11 10 12 88 89 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 90 CONECT 15 9 16 17 CONECT 16 15 CONECT 17 15 18 91 CONECT 18 17 19 71 92 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 93 CONECT 22 21 23 30 94 CONECT 23 22 24 95 96 CONECT 24 23 25 97 98 CONECT 25 24 26 99 100 CONECT 26 25 27 CONECT 27 26 28 29 CONECT 28 27 101 102 CONECT 29 27 103 104 CONECT 30 22 31 32 CONECT 31 30 CONECT 32 30 33 105 CONECT 33 32 34 39 106 CONECT 34 33 35 107 108 CONECT 35 34 36 109 110 CONECT 36 35 37 38 111 CONECT 37 36 112 CONECT 38 36 39 41 CONECT 39 38 40 33 CONECT 40 39 CONECT 41 38 42 46 113 CONECT 42 41 43 44 114 CONECT 43 42 115 116 117 CONECT 44 42 45 118 119 CONECT 45 44 120 121 122 CONECT 46 41 47 48 CONECT 47 46 CONECT 48 46 49 50 CONECT 49 48 123 124 125 CONECT 50 48 51 61 126 CONECT 51 50 52 127 128 CONECT 52 51 53 60 CONECT 53 52 54 129 CONECT 54 53 55 130 CONECT 55 54 56 58 CONECT 56 55 57 CONECT 57 56 131 132 133 CONECT 58 55 59 60 CONECT 59 58 CONECT 60 58 52 134 CONECT 61 50 62 63 CONECT 62 61 CONECT 63 61 64 135 CONECT 64 63 65 68 136 CONECT 65 64 66 67 137 CONECT 66 65 138 139 140 CONECT 67 65 141 142 143 CONECT 68 64 69 70 CONECT 69 68 CONECT 70 68 71 CONECT 71 70 72 18 144 CONECT 72 71 145 146 147 CONECT 73 1 CONECT 74 1 CONECT 75 1 CONECT 76 2 CONECT 77 2 CONECT 78 3 CONECT 79 3 CONECT 80 4 CONECT 81 4 CONECT 82 5 CONECT 83 5 CONECT 84 8 CONECT 85 9 CONECT 86 10 CONECT 87 10 CONECT 88 11 CONECT 89 11 CONECT 90 14 CONECT 91 17 CONECT 92 18 CONECT 93 21 CONECT 94 22 CONECT 95 23 CONECT 96 23 CONECT 97 24 CONECT 98 24 CONECT 99 25 CONECT 100 25 CONECT 101 28 CONECT 102 28 CONECT 103 29 CONECT 104 29 CONECT 105 32 CONECT 106 33 CONECT 107 34 CONECT 108 34 CONECT 109 35 CONECT 110 35 CONECT 111 36 CONECT 112 37 CONECT 113 41 CONECT 114 42 CONECT 115 43 CONECT 116 43 CONECT 117 43 CONECT 118 44 CONECT 119 44 CONECT 120 45 CONECT 121 45 CONECT 122 45 CONECT 123 49 CONECT 124 49 CONECT 125 49 CONECT 126 50 CONECT 127 51 CONECT 128 51 CONECT 129 53 CONECT 130 54 CONECT 131 57 CONECT 132 57 CONECT 133 57 CONECT 134 60 CONECT 135 63 CONECT 136 64 CONECT 137 65 CONECT 138 66 CONECT 139 66 CONECT 140 66 CONECT 141 67 CONECT 142 67 CONECT 143 67 CONECT 144 71 CONECT 145 72 CONECT 146 72 CONECT 147 72 MASTER 0 0 0 0 0 0 0 0 147 0 298 0 END SMILES for NP0007912 (Cyanopeptoline CB071)[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]2([H])C(=O)N([C@]([H])(O[H])C([H])([H])C2([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C(Cl)=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H] INCHI for NP0007912 (Cyanopeptoline CB071)InChI=1S/C48H75ClN10O13/c1-9-11-12-15-35(60)53-31(18-21-37(62)63)42(65)57-39-27(6)72-47(70)38(25(3)4)56-43(66)33(24-28-16-19-34(71-8)29(49)23-28)58(7)46(69)40(26(5)10-2)59-36(61)20-17-32(45(59)68)55-41(64)30(54-44(39)67)14-13-22-52-48(50)51/h16,19,23,25-27,30-33,36,38-40,61H,9-15,17-18,20-22,24H2,1-8H3,(H,53,60)(H,54,67)(H,55,64)(H,56,66)(H,57,65)(H,62,63)(H4,50,51,52)/t26-,27+,30-,31-,32+,33-,36+,38-,39+,40-/m0/s1 3D Structure for NP0007912 (Cyanopeptoline CB071) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C48H75ClN10O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1035.6400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1034.52036 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4S)-4-{[(2S,5S,8S,11R,12R,15S,18R,21R)-2-[(2S)-butan-2-yl]-5-[(3-chloro-4-methoxyphenyl)methyl]-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-4-hexanamidobutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4S)-4-{[(2S,5S,8S,11R,12R,15S,18R,21R)-2-[(2S)-butan-2-yl]-5-[(3-chloro-4-methoxyphenyl)methyl]-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-4-hexanamidobutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]1[C@@H](C)OC(=O)C(NC(=O)[C@H](CC2=CC(Cl)=C(OC)C=C2)N(C)C(=O)C([C@@H](C)CC)N2[C@H](O)CCC(NC(=O)[C@H](CCCN=C(N)N)NC1=O)C2=O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C48H75ClN10O13/c1-9-11-12-15-35(60)53-31(18-21-37(62)63)42(65)57-39-27(6)72-47(70)38(25(3)4)56-43(66)33(24-28-16-19-34(71-8)29(49)23-28)58(7)46(69)40(26(5)10-2)59-36(61)20-17-32(45(59)68)55-41(64)30(54-44(39)67)14-13-22-52-48(50)51/h16,19,23,25-27,30-33,36,38-40,61H,9-15,17-18,20-22,24H2,1-8H3,(H,53,60)(H,54,67)(H,55,64)(H,56,66)(H,57,65)(H,62,63)(H4,50,51,52)/t26-,27+,30-,31-,32?,33-,36+,38?,39+,40?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NCIYGUIDUVAJPC-AZARJOBUSA-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 cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Peptidomimetics | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Depsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cyclic depsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic 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 | NPA015776 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445610 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139587483 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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