Showing NP-Card for Thalassospiramide B1 (NP0011369)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 21:05:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:08:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011369 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Thalassospiramide B1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Thalassospiramide B1 is found in Thalassospira sp. CNJ-328. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011369 (Thalassospiramide B1)
Mrv1652307012121543D
160162 0 0 0 0 999 V2000
15.7529 4.3267 -0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1951 5.5660 0.0830 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9524 5.3005 0.9403 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2432 4.3720 2.0538 C 0 0 2 0 0 0 0 0 0 0 0 0
13.1020 4.1051 2.9438 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9033 3.3985 2.4451 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2325 4.0308 1.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0165 3.4222 0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4220 2.0576 -0.1052 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2209 1.2223 -0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1503 1.7882 -0.6949 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3350 -0.1696 -0.4406 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2151 -1.0582 -0.7427 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6170 -2.3186 -1.4125 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3191 -2.1677 -2.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7189 -2.0827 -3.9044 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4773 -1.9505 -5.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8632 -1.8998 -5.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6069 -1.7672 -6.2054 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4677 -1.9860 -3.7995 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7146 -2.1156 -2.6672 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5669 -1.3293 0.6128 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1408 -0.0985 1.1078 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5539 -2.3755 0.6694 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3440 -2.2003 -0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3198 -1.2755 -1.0052 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.0564 -2.8951 -0.8570 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.2722 -1.7395 1.1202 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7969 -0.4504 1.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.0868 -0.2528 0.6786 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8913 0.8549 1.0426 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8094 0.5626 2.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5724 -0.4956 2.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6388 -1.5452 1.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2744 -2.7300 1.6483 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0487 -1.4615 -0.0737 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.2985 -0.8976 -0.5627 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.0431 -1.9846 -1.3419 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.3434 -1.3831 -1.8390 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3398 -3.1854 -0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1701 -0.4565 0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6846 -1.3837 1.2432 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.4841 0.8852 0.8606 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.4164 1.1213 1.9386 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9259 2.0480 0.1795 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.0331 3.0918 0.2028 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.7005 4.3637 -0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8913 4.5937 -1.7711 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5867 5.8295 -2.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0842 6.8489 -1.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7728 8.0999 -2.1373 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8909 6.6329 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1949 5.4000 0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6926 2.4976 0.8677 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8987 2.8850 2.0745 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4436 2.5346 0.3718 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5605 1.5702 -0.0877 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7409 -2.9156 1.0643 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9371 -4.0908 0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9670 -3.1645 2.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4705 -4.2102 -1.2644 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0708 -5.0275 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5053 -5.0377 -2.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6579 4.3992 -1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8526 4.2318 -0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1924 3.4031 -0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9792 6.0069 0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9092 6.2865 -0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7319 6.3122 1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1211 5.0933 0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0915 4.7523 2.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6300 3.3743 1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4994 3.5347 3.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8002 5.0952 3.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1485 2.3161 2.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1580 3.3387 3.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8883 5.0766 1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5024 3.9810 -0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0088 1.5236 0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0474 2.0988 -1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.4822 -0.4978 -1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7095 -2.9454 -1.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2324 -2.9272 -0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6425 -2.1208 -3.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0112 -1.8815 -6.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8398 -0.8452 -6.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5652 -1.9467 -3.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2347 -2.1852 -1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4259 -1.6398 1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0879 -0.1505 2.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2425 -2.5253 1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0255 -3.3577 0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2653 -3.8218 0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3299 -2.2353 -1.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4870 -2.3586 -1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3229 -0.6537 0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5984 0.4318 -1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0901 -2.0153 2.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.8781 1.2838 3.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2166 -0.6042 3.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.0447 -0.1210 -1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4691 -2.2435 -2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
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-13.3779 -3.1615 -0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6629 -3.2815 0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2818 -4.0965 -1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3744 1.5577 1.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6393 0.1645 2.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9800 1.7888 2.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7439 1.8432 -0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9698 2.6414 -0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2633 3.2183 1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2834 3.7881 -2.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7313 6.0181 -3.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4688 8.8461 -2.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4934 7.4590 0.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0384 5.2597 1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7212 2.1575 -0.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9376 0.9321 -0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7007 -2.8990 0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7086 -3.8798 -0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9388 -4.0963 1.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4729 -5.0238 0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8696 -2.6926 2.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.5580 -4.0593 -1.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
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28 75 1 0 0 0 0
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21 15 1 0 0 0 0
71 45 1 0 0 0 0
67 61 1 0 0 0 0
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M END
3D MOL for NP0011369 (Thalassospiramide B1)
RDKit 3D
160162 0 0 0 0 0 0 0 0999 V2000
15.7529 4.3267 -0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1951 5.5660 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9524 5.3005 0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2432 4.3720 2.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1020 4.1051 2.9438 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9033 3.3985 2.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2325 4.0308 1.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0165 3.4222 0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4220 2.0576 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2209 1.2223 -0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1503 1.7882 -0.6949 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3350 -0.1696 -0.4406 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2151 -1.0582 -0.7427 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6170 -2.3186 -1.4125 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3191 -2.1677 -2.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7189 -2.0827 -3.9044 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4773 -1.9505 -5.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8632 -1.8998 -5.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6069 -1.7672 -6.2054 O 0 0 0 0 0 0 0 0 0 0 0 0
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11.7146 -2.1156 -2.6672 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5669 -1.3293 0.6128 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1408 -0.0985 1.1078 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5539 -2.3755 0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3440 -2.2003 -0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3198 -1.2755 -1.0052 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2299 -3.0600 -0.0478 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0564 -2.8951 -0.8570 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0071 -2.1720 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2722 -1.7395 1.1202 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1062 -0.3625 -0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0570 0.3634 0.0904 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0279 -2.2575 1.1094 C 0 0 1 0 0 0 0 0 0 0 0 0
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77158 1 0
77159 1 0
77160 1 0
M END
3D SDF for NP0011369 (Thalassospiramide B1)
Mrv1652307012121543D
160162 0 0 0 0 999 V2000
15.7529 4.3267 -0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1951 5.5660 0.0830 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9524 5.3005 0.9403 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2432 4.3720 2.0538 C 0 0 2 0 0 0 0 0 0 0 0 0
13.1020 4.1051 2.9438 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9033 3.3985 2.4451 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2325 4.0308 1.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0165 3.4222 0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4220 2.0576 -0.1052 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2209 1.2223 -0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1503 1.7882 -0.6949 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3350 -0.1696 -0.4406 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2151 -1.0582 -0.7427 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6170 -2.3186 -1.4125 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3191 -2.1677 -2.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7189 -2.0827 -3.9044 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.8632 -1.8998 -5.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.5669 -1.3293 0.6128 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1408 -0.0985 1.1078 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5539 -2.3755 0.6694 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3440 -2.2003 -0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.2722 -1.7395 1.1202 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.4705 -4.2102 -1.2644 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.5053 -5.0377 -2.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6579 4.3992 -1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
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14.6300 3.3743 1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4994 3.5347 3.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8002 5.0952 3.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1485 2.3161 2.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1580 3.3387 3.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8883 5.0766 1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5024 3.9810 -0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0088 1.5236 0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0474 2.0988 -1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.4822 -0.4978 -1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.6425 -2.1208 -3.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0112 -1.8815 -6.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8398 -0.8452 -6.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.2347 -2.1852 -1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4259 -1.6398 1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.2425 -2.5253 1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0255 -3.3577 0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2653 -3.8218 0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3299 -2.2353 -1.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4870 -2.3586 -1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9388 -4.0963 1.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.1568 -4.4022 -2.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
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20102 1 0 0 0 0
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27108 1 0 0 0 0
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31110 1 0 0 0 0
32111 1 1 0 0 0
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33113 1 0 0 0 0
34114 1 0 0 0 0
35115 1 6 0 0 0
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40119 1 0 0 0 0
41120 1 6 0 0 0
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50125 1 0 0 0 0
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54133 1 0 0 0 0
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76157 1 0 0 0 0
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77159 1 0 0 0 0
77160 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011369
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]1([H])\C([H])=C([H])/C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)OC1([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C56H83N7O14/c1-9-10-11-12-13-14-15-16-46(69)58-41(27-36-17-22-39(65)23-18-36)44(67)29-48(71)62-51(34(4)5)54(74)59-42(31-64)45(68)30-49(72)61-50(33(2)3)53(73)57-38-21-26-47(70)60-52(35(6)7)55(75)63(8)43(56(76)77-32-38)28-37-19-24-40(66)25-20-37/h14-15,17-26,33-35,38,41-45,50-52,64-68H,9-13,16,27-32H2,1-8H3,(H,57,73)(H,58,69)(H,59,74)(H,60,70)(H,61,72)(H,62,71)/b15-14-,26-21-/t38-,41+,42+,43+,44+,45+,50+,51+,52+/m1/s1
> <INCHI_KEY>
PUILMNOUWJCJQI-KKPJVMPXSA-N
> <FORMULA>
C56H83N7O14
> <MOLECULAR_WEIGHT>
1078.315
> <EXACT_MASS>
1077.599800381
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
160
> <JCHEM_AVERAGE_POLARIZABILITY>
118.21369208973108
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3Z)-N-[(2S,3S)-4-{[(1S)-1-{[(2S,3S)-1,3-dihydroxy-4-{[(1S)-1-{[(3S,6S,9Z,11R)-3-[(4-hydroxyphenyl)methyl]-4-methyl-2,5,8-trioxo-6-(propan-2-yl)-1-oxa-4,7-diazacyclododec-9-en-11-yl]carbamoyl}-2-methylpropyl]carbamoyl}butan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]dec-3-enamide
> <ALOGPS_LOGP>
3.90
> <JCHEM_LOGP>
3.07014398933333
> <ALOGPS_LOGS>
-4.98
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.801175678679266
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.201433281546384
> <JCHEM_PKA_STRONGEST_BASIC>
-3.111328609460803
> <JCHEM_POLAR_SURFACE_AREA>
322.36
> <JCHEM_REFRACTIVITY>
287.84670000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
28
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.12e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-N-[(2S,3S)-4-{[(1S)-1-{[(2S,3S)-1,3-dihydroxy-4-{[(1S)-1-{[(3S,6S,9Z,11R)-3-[(4-hydroxyphenyl)methyl]-6-isopropyl-4-methyl-2,5,8-trioxo-1-oxa-4,7-diazacyclododec-9-en-11-yl]carbamoyl}-2-methylpropyl]carbamoyl}butan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]dec-3-enamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0011369 (Thalassospiramide B1)
RDKit 3D
160162 0 0 0 0 0 0 0 0999 V2000
15.7529 4.3267 -0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1951 5.5660 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9524 5.3005 0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2432 4.3720 2.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1020 4.1051 2.9438 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9033 3.3985 2.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2325 4.0308 1.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0165 3.4222 0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4220 2.0576 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2209 1.2223 -0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1503 1.7882 -0.6949 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3350 -0.1696 -0.4406 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2151 -1.0582 -0.7427 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6170 -2.3186 -1.4125 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3191 -2.1677 -2.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7189 -2.0827 -3.9044 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4773 -1.9505 -5.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8632 -1.8998 -5.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6069 -1.7672 -6.2054 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4677 -1.9860 -3.7995 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7146 -2.1156 -2.6672 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5669 -1.3293 0.6128 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1408 -0.0985 1.1078 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5539 -2.3755 0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3440 -2.2003 -0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3198 -1.2755 -1.0052 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2299 -3.0600 -0.0478 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0564 -2.8951 -0.8570 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0071 -2.1720 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2722 -1.7395 1.1202 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7165 -2.0074 -0.5891 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6626 -1.3037 0.1899 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1062 -0.3625 -0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0570 0.3634 0.0904 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0279 -2.2575 1.1094 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9807 -2.7167 2.0571 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4769 -1.9838 0.9567 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9505 -1.6117 0.8707 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7969 -0.4504 1.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3895 0.4269 2.0600 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0868 -0.2528 0.6786 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8913 0.8549 1.0426 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8094 0.5626 2.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
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-12.4841 0.8852 0.8606 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.4164 1.1213 1.9386 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9259 2.0480 0.1795 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.0331 3.0918 0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7005 4.3637 -0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8913 4.5937 -1.7711 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5867 5.8295 -2.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0842 6.8489 -1.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7728 8.0999 -2.1373 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8909 6.6329 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1949 5.4000 0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6926 2.4976 0.8677 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8987 2.8850 2.0745 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4436 2.5346 0.3718 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5605 1.5702 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7409 -2.9156 1.0643 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9371 -4.0908 0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9670 -3.1645 2.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4705 -4.2102 -1.2644 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0708 -5.0275 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5053 -5.0377 -2.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6579 4.3992 -1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8526 4.2318 -0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1924 3.4031 -0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9792 6.0069 0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9092 6.2865 -0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7319 6.3122 1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1211 5.0933 0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0915 4.7523 2.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6300 3.3743 1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4994 3.5347 3.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8002 5.0952 3.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1485 2.3161 2.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1580 3.3387 3.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8883 5.0766 1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5024 3.9810 -0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0088 1.5236 0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0474 2.0988 -1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2448 -0.6272 -0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4822 -0.4978 -1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7095 -2.9454 -1.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2324 -2.9272 -0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6425 -2.1208 -3.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0112 -1.8815 -6.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8398 -0.8452 -6.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5652 -1.9467 -3.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2347 -2.1852 -1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4259 -1.6398 1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0879 -0.1505 2.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2425 -2.5253 1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0255 -3.3577 0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2653 -3.8218 0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3299 -2.2353 -1.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4870 -2.3586 -1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3229 -0.6537 0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5984 0.4318 -1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0901 -2.0153 2.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.5580 -4.0593 -1.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3406 -5.7977 -0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9603 -5.5831 0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6543 -4.4117 0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9574 -5.8073 -2.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1203 -5.6137 -1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1568 -4.4022 -2.6454 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 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
18 20 1 0
20 21 2 0
13 22 1 0
22 23 1 0
22 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
32 35 1 0
35 36 1 0
35 37 1 0
37 38 1 0
38 39 2 0
38 40 1 0
40 41 1 0
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42 44 1 0
44 45 1 0
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46 47 2 0
47 48 1 0
48 49 2 0
48 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
52 54 1 0
51 55 1 0
55 56 2 0
55 57 1 0
57 58 1 0
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60 61 1 0
61 62 2 0
62 63 1 0
63 64 2 0
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66 67 2 0
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41 72 1 0
72 73 1 0
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75 76 1 0
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21 15 1 0
71 45 1 0
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1 78 1 0
1 79 1 0
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3 84 1 0
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20102 1 0
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31110 1 0
32111 1 1
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44121 1 0
45122 1 1
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50125 1 0
51126 1 6
52127 1 6
53128 1 0
53129 1 0
53130 1 0
54131 1 0
54132 1 0
54133 1 0
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60138 1 0
60139 1 0
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63141 1 0
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71146 1 0
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73149 1 0
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74151 1 0
74152 1 0
74153 1 0
75154 1 6
76155 1 0
76156 1 0
76157 1 0
77158 1 0
77159 1 0
77160 1 0
M END
PDB for NP0011369 (Thalassospiramide B1)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 15.753 4.327 -0.535 0.00 0.00 C+0 HETATM 2 C UNK 0 15.195 5.566 0.083 0.00 0.00 C+0 HETATM 3 C UNK 0 13.952 5.301 0.940 0.00 0.00 C+0 HETATM 4 C UNK 0 14.243 4.372 2.054 0.00 0.00 C+0 HETATM 5 C UNK 0 13.102 4.105 2.944 0.00 0.00 C+0 HETATM 6 C UNK 0 11.903 3.398 2.445 0.00 0.00 C+0 HETATM 7 C UNK 0 11.232 4.031 1.327 0.00 0.00 C+0 HETATM 8 C UNK 0 11.017 3.422 0.175 0.00 0.00 C+0 HETATM 9 C UNK 0 11.422 2.058 -0.105 0.00 0.00 C+0 HETATM 10 C UNK 0 10.221 1.222 -0.437 0.00 0.00 C+0 HETATM 11 O UNK 0 9.150 1.788 -0.695 0.00 0.00 O+0 HETATM 12 N UNK 0 10.335 -0.170 -0.441 0.00 0.00 N+0 HETATM 13 C UNK 0 9.215 -1.058 -0.743 0.00 0.00 C+0 HETATM 14 C UNK 0 9.617 -2.319 -1.413 0.00 0.00 C+0 HETATM 15 C UNK 0 10.319 -2.168 -2.687 0.00 0.00 C+0 HETATM 16 C UNK 0 9.719 -2.083 -3.904 0.00 0.00 C+0 HETATM 17 C UNK 0 10.477 -1.950 -5.066 0.00 0.00 C+0 HETATM 18 C UNK 0 11.863 -1.900 -5.032 0.00 0.00 C+0 HETATM 19 O UNK 0 12.607 -1.767 -6.205 0.00 0.00 O+0 HETATM 20 C UNK 0 12.468 -1.986 -3.800 0.00 0.00 C+0 HETATM 21 C UNK 0 11.715 -2.116 -2.667 0.00 0.00 C+0 HETATM 22 C UNK 0 8.567 -1.329 0.613 0.00 0.00 C+0 HETATM 23 O UNK 0 8.141 -0.099 1.108 0.00 0.00 O+0 HETATM 24 C UNK 0 7.554 -2.376 0.669 0.00 0.00 C+0 HETATM 25 C UNK 0 6.344 -2.200 -0.175 0.00 0.00 C+0 HETATM 26 O UNK 0 6.320 -1.276 -1.005 0.00 0.00 O+0 HETATM 27 N UNK 0 5.230 -3.060 -0.048 0.00 0.00 N+0 HETATM 28 C UNK 0 4.056 -2.895 -0.857 0.00 0.00 C+0 HETATM 29 C UNK 0 3.007 -2.172 -0.025 0.00 0.00 C+0 HETATM 30 O UNK 0 3.272 -1.740 1.120 0.00 0.00 O+0 HETATM 31 N UNK 0 1.716 -2.007 -0.589 0.00 0.00 N+0 HETATM 32 C UNK 0 0.663 -1.304 0.190 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.106 -0.363 -0.613 0.00 0.00 C+0 HETATM 34 O UNK 0 -1.057 0.363 0.090 0.00 0.00 O+0 HETATM 35 C UNK 0 0.028 -2.257 1.109 0.00 0.00 C+0 HETATM 36 O UNK 0 0.981 -2.717 2.057 0.00 0.00 O+0 HETATM 37 C UNK 0 -1.257 -2.066 1.744 0.00 0.00 C+0 HETATM 38 C UNK 0 -2.477 -1.984 0.957 0.00 0.00 C+0 HETATM 39 O UNK 0 -2.482 -2.174 -0.271 0.00 0.00 O+0 HETATM 40 N UNK 0 -3.708 -1.684 1.597 0.00 0.00 N+0 HETATM 41 C UNK 0 -4.950 -1.612 0.871 0.00 0.00 C+0 HETATM 42 C UNK 0 -5.797 -0.450 1.227 0.00 0.00 C+0 HETATM 43 O UNK 0 -5.389 0.427 2.060 0.00 0.00 O+0 HETATM 44 N UNK 0 -7.087 -0.253 0.679 0.00 0.00 N+0 HETATM 45 C UNK 0 -7.891 0.855 1.043 0.00 0.00 C+0 HETATM 46 C UNK 0 -8.809 0.563 2.167 0.00 0.00 C+0 HETATM 47 C UNK 0 -9.572 -0.496 2.252 0.00 0.00 C+0 HETATM 48 C UNK 0 -9.639 -1.545 1.257 0.00 0.00 C+0 HETATM 49 O UNK 0 -9.274 -2.730 1.648 0.00 0.00 O+0 HETATM 50 N UNK 0 -10.049 -1.462 -0.074 0.00 0.00 N+0 HETATM 51 C UNK 0 -11.299 -0.898 -0.563 0.00 0.00 C+0 HETATM 52 C UNK 0 -12.043 -1.985 -1.342 0.00 0.00 C+0 HETATM 53 C UNK 0 -13.343 -1.383 -1.839 0.00 0.00 C+0 HETATM 54 C UNK 0 -12.340 -3.185 -0.512 0.00 0.00 C+0 HETATM 55 C UNK 0 -12.170 -0.457 0.532 0.00 0.00 C+0 HETATM 56 O UNK 0 -12.685 -1.384 1.243 0.00 0.00 O+0 HETATM 57 N UNK 0 -12.484 0.885 0.861 0.00 0.00 N+0 HETATM 58 C UNK 0 -13.416 1.121 1.939 0.00 0.00 C+0 HETATM 59 C UNK 0 -11.926 2.048 0.180 0.00 0.00 C+0 HETATM 60 C UNK 0 -13.033 3.092 0.203 0.00 0.00 C+0 HETATM 61 C UNK 0 -12.700 4.364 -0.430 0.00 0.00 C+0 HETATM 62 C UNK 0 -12.891 4.594 -1.771 0.00 0.00 C+0 HETATM 63 C UNK 0 -12.587 5.830 -2.351 0.00 0.00 C+0 HETATM 64 C UNK 0 -12.084 6.849 -1.573 0.00 0.00 C+0 HETATM 65 O UNK 0 -11.773 8.100 -2.137 0.00 0.00 O+0 HETATM 66 C UNK 0 -11.891 6.633 -0.243 0.00 0.00 C+0 HETATM 67 C UNK 0 -12.195 5.400 0.333 0.00 0.00 C+0 HETATM 68 C UNK 0 -10.693 2.498 0.868 0.00 0.00 C+0 HETATM 69 O UNK 0 -10.899 2.885 2.075 0.00 0.00 O+0 HETATM 70 O UNK 0 -9.444 2.535 0.372 0.00 0.00 O+0 HETATM 71 C UNK 0 -8.560 1.570 -0.088 0.00 0.00 C+0 HETATM 72 C UNK 0 -5.741 -2.916 1.064 0.00 0.00 C+0 HETATM 73 C UNK 0 -4.937 -4.091 0.552 0.00 0.00 C+0 HETATM 74 C UNK 0 -5.967 -3.164 2.541 0.00 0.00 C+0 HETATM 75 C UNK 0 3.470 -4.210 -1.264 0.00 0.00 C+0 HETATM 76 C UNK 0 3.071 -5.027 -0.043 0.00 0.00 C+0 HETATM 77 C UNK 0 4.505 -5.038 -2.017 0.00 0.00 C+0 HETATM 78 H UNK 0 15.658 4.399 -1.640 0.00 0.00 H+0 HETATM 79 H UNK 0 16.853 4.232 -0.346 0.00 0.00 H+0 HETATM 80 H UNK 0 15.192 3.403 -0.256 0.00 0.00 H+0 HETATM 81 H UNK 0 15.979 6.007 0.732 0.00 0.00 H+0 HETATM 82 H UNK 0 14.909 6.287 -0.708 0.00 0.00 H+0 HETATM 83 H UNK 0 13.732 6.312 1.404 0.00 0.00 H+0 HETATM 84 H UNK 0 13.121 5.093 0.294 0.00 0.00 H+0 HETATM 85 H UNK 0 15.091 4.752 2.693 0.00 0.00 H+0 HETATM 86 H UNK 0 14.630 3.374 1.696 0.00 0.00 H+0 HETATM 87 H UNK 0 13.499 3.535 3.852 0.00 0.00 H+0 HETATM 88 H UNK 0 12.800 5.095 3.455 0.00 0.00 H+0 HETATM 89 H UNK 0 12.149 2.316 2.305 0.00 0.00 H+0 HETATM 90 H UNK 0 11.158 3.339 3.326 0.00 0.00 H+0 HETATM 91 H UNK 0 10.888 5.077 1.472 0.00 0.00 H+0 HETATM 92 H UNK 0 10.502 3.981 -0.606 0.00 0.00 H+0 HETATM 93 H UNK 0 12.009 1.524 0.624 0.00 0.00 H+0 HETATM 94 H UNK 0 12.047 2.099 -1.053 0.00 0.00 H+0 HETATM 95 H UNK 0 11.245 -0.627 -0.219 0.00 0.00 H+0 HETATM 96 H UNK 0 8.482 -0.498 -1.314 0.00 0.00 H+0 HETATM 97 H UNK 0 8.710 -2.945 -1.623 0.00 0.00 H+0 HETATM 98 H UNK 0 10.232 -2.927 -0.708 0.00 0.00 H+0 HETATM 99 H UNK 0 8.643 -2.121 -3.971 0.00 0.00 H+0 HETATM 100 H UNK 0 10.011 -1.882 -6.043 0.00 0.00 H+0 HETATM 101 H UNK 0 12.840 -0.845 -6.546 0.00 0.00 H+0 HETATM 102 H UNK 0 13.565 -1.947 -3.770 0.00 0.00 H+0 HETATM 103 H UNK 0 12.235 -2.185 -1.729 0.00 0.00 H+0 HETATM 104 H UNK 0 9.426 -1.640 1.269 0.00 0.00 H+0 HETATM 105 H UNK 0 8.088 -0.151 2.077 0.00 0.00 H+0 HETATM 106 H UNK 0 7.242 -2.525 1.729 0.00 0.00 H+0 HETATM 107 H UNK 0 8.025 -3.358 0.356 0.00 0.00 H+0 HETATM 108 H UNK 0 5.265 -3.822 0.644 0.00 0.00 H+0 HETATM 109 H UNK 0 4.330 -2.235 -1.716 0.00 0.00 H+0 HETATM 110 H UNK 0 1.487 -2.359 -1.521 0.00 0.00 H+0 HETATM 111 H UNK 0 1.323 -0.654 0.893 0.00 0.00 H+0 HETATM 112 H UNK 0 0.598 0.432 -1.020 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.527 -0.802 -1.571 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.487 1.050 -0.495 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.042 -3.240 0.445 0.00 0.00 H+0 HETATM 116 H UNK 0 1.090 -2.015 2.772 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.221 -1.238 2.537 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.420 -2.975 2.433 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.725 -1.507 2.635 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.724 -1.593 -0.209 0.00 0.00 H+0 HETATM 121 H UNK 0 -7.397 -0.959 -0.013 0.00 0.00 H+0 HETATM 122 H UNK 0 -7.160 1.609 1.504 0.00 0.00 H+0 HETATM 123 H UNK 0 -8.878 1.284 3.014 0.00 0.00 H+0 HETATM 124 H UNK 0 -10.217 -0.604 3.176 0.00 0.00 H+0 HETATM 125 H UNK 0 -9.418 -1.839 -0.829 0.00 0.00 H+0 HETATM 126 H UNK 0 -11.045 -0.121 -1.294 0.00 0.00 H+0 HETATM 127 H UNK 0 -11.469 -2.244 -2.283 0.00 0.00 H+0 HETATM 128 H UNK 0 -13.961 -1.125 -0.933 0.00 0.00 H+0 HETATM 129 H UNK 0 -13.903 -2.114 -2.444 0.00 0.00 H+0 HETATM 130 H UNK 0 -13.179 -0.447 -2.398 0.00 0.00 H+0 HETATM 131 H UNK 0 -13.378 -3.162 -0.139 0.00 0.00 H+0 HETATM 132 H UNK 0 -11.663 -3.281 0.365 0.00 0.00 H+0 HETATM 133 H UNK 0 -12.282 -4.096 -1.158 0.00 0.00 H+0 HETATM 134 H UNK 0 -14.374 1.558 1.601 0.00 0.00 H+0 HETATM 135 H UNK 0 -13.639 0.165 2.498 0.00 0.00 H+0 HETATM 136 H UNK 0 -12.980 1.789 2.704 0.00 0.00 H+0 HETATM 137 H UNK 0 -11.744 1.843 -0.898 0.00 0.00 H+0 HETATM 138 H UNK 0 -13.970 2.641 -0.201 0.00 0.00 H+0 HETATM 139 H UNK 0 -13.263 3.218 1.304 0.00 0.00 H+0 HETATM 140 H UNK 0 -13.283 3.788 -2.371 0.00 0.00 H+0 HETATM 141 H UNK 0 -12.731 6.018 -3.397 0.00 0.00 H+0 HETATM 142 H UNK 0 -12.469 8.846 -2.187 0.00 0.00 H+0 HETATM 143 H UNK 0 -11.493 7.459 0.354 0.00 0.00 H+0 HETATM 144 H UNK 0 -12.038 5.260 1.379 0.00 0.00 H+0 HETATM 145 H UNK 0 -7.721 2.158 -0.593 0.00 0.00 H+0 HETATM 146 H UNK 0 -8.938 0.932 -0.900 0.00 0.00 H+0 HETATM 147 H UNK 0 -6.701 -2.899 0.554 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.709 -3.880 -0.511 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.939 -4.096 1.079 0.00 0.00 H+0 HETATM 150 H UNK 0 -5.473 -5.024 0.723 0.00 0.00 H+0 HETATM 151 H UNK 0 -6.870 -2.693 2.938 0.00 0.00 H+0 HETATM 152 H UNK 0 -5.060 -2.951 3.148 0.00 0.00 H+0 HETATM 153 H UNK 0 -6.119 -4.273 2.655 0.00 0.00 H+0 HETATM 154 H UNK 0 2.558 -4.059 -1.872 0.00 0.00 H+0 HETATM 155 H UNK 0 2.341 -5.798 -0.336 0.00 0.00 H+0 HETATM 156 H UNK 0 3.960 -5.583 0.340 0.00 0.00 H+0 HETATM 157 H UNK 0 2.654 -4.412 0.763 0.00 0.00 H+0 HETATM 158 H UNK 0 3.957 -5.807 -2.619 0.00 0.00 H+0 HETATM 159 H UNK 0 5.120 -5.614 -1.275 0.00 0.00 H+0 HETATM 160 H UNK 0 5.157 -4.402 -2.645 0.00 0.00 H+0 CONECT 1 2 78 79 80 CONECT 2 1 3 81 82 CONECT 3 2 4 83 84 CONECT 4 3 5 85 86 CONECT 5 4 6 87 88 CONECT 6 5 7 89 90 CONECT 7 6 8 91 CONECT 8 7 9 92 CONECT 9 8 10 93 94 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 95 CONECT 13 12 14 22 96 CONECT 14 13 15 97 98 CONECT 15 14 16 21 CONECT 16 15 17 99 CONECT 17 16 18 100 CONECT 18 17 19 20 CONECT 19 18 101 CONECT 20 18 21 102 CONECT 21 20 15 103 CONECT 22 13 23 24 104 CONECT 23 22 105 CONECT 24 22 25 106 107 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 108 CONECT 28 27 29 75 109 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 110 CONECT 32 31 33 35 111 CONECT 33 32 34 112 113 CONECT 34 33 114 CONECT 35 32 36 37 115 CONECT 36 35 116 CONECT 37 35 38 117 118 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 119 CONECT 41 40 42 72 120 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 121 CONECT 45 44 46 71 122 CONECT 46 45 47 123 CONECT 47 46 48 124 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 125 CONECT 51 50 52 55 126 CONECT 52 51 53 54 127 CONECT 53 52 128 129 130 CONECT 54 52 131 132 133 CONECT 55 51 56 57 CONECT 56 55 CONECT 57 55 58 59 CONECT 58 57 134 135 136 CONECT 59 57 60 68 137 CONECT 60 59 61 138 139 CONECT 61 60 62 67 CONECT 62 61 63 140 CONECT 63 62 64 141 CONECT 64 63 65 66 CONECT 65 64 142 CONECT 66 64 67 143 CONECT 67 66 61 144 CONECT 68 59 69 70 CONECT 69 68 CONECT 70 68 71 CONECT 71 70 45 145 146 CONECT 72 41 73 74 147 CONECT 73 72 148 149 150 CONECT 74 72 151 152 153 CONECT 75 28 76 77 154 CONECT 76 75 155 156 157 CONECT 77 75 158 159 160 CONECT 78 1 CONECT 79 1 CONECT 80 1 CONECT 81 2 CONECT 82 2 CONECT 83 3 CONECT 84 3 CONECT 85 4 CONECT 86 4 CONECT 87 5 CONECT 88 5 CONECT 89 6 CONECT 90 6 CONECT 91 7 CONECT 92 8 CONECT 93 9 CONECT 94 9 CONECT 95 12 CONECT 96 13 CONECT 97 14 CONECT 98 14 CONECT 99 16 CONECT 100 17 CONECT 101 19 CONECT 102 20 CONECT 103 21 CONECT 104 22 CONECT 105 23 CONECT 106 24 CONECT 107 24 CONECT 108 27 CONECT 109 28 CONECT 110 31 CONECT 111 32 CONECT 112 33 CONECT 113 33 CONECT 114 34 CONECT 115 35 CONECT 116 36 CONECT 117 37 CONECT 118 37 CONECT 119 40 CONECT 120 41 CONECT 121 44 CONECT 122 45 CONECT 123 46 CONECT 124 47 CONECT 125 50 CONECT 126 51 CONECT 127 52 CONECT 128 53 CONECT 129 53 CONECT 130 53 CONECT 131 54 CONECT 132 54 CONECT 133 54 CONECT 134 58 CONECT 135 58 CONECT 136 58 CONECT 137 59 CONECT 138 60 CONECT 139 60 CONECT 140 62 CONECT 141 63 CONECT 142 65 CONECT 143 66 CONECT 144 67 CONECT 145 71 CONECT 146 71 CONECT 147 72 CONECT 148 73 CONECT 149 73 CONECT 150 73 CONECT 151 74 CONECT 152 74 CONECT 153 74 CONECT 154 75 CONECT 155 76 CONECT 156 76 CONECT 157 76 CONECT 158 77 CONECT 159 77 CONECT 160 77 MASTER 0 0 0 0 0 0 0 0 160 0 324 0 END SMILES for NP0011369 (Thalassospiramide B1)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]1([H])\C([H])=C([H])/C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)OC1([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0011369 (Thalassospiramide B1)InChI=1S/C56H83N7O14/c1-9-10-11-12-13-14-15-16-46(69)58-41(27-36-17-22-39(65)23-18-36)44(67)29-48(71)62-51(34(4)5)54(74)59-42(31-64)45(68)30-49(72)61-50(33(2)3)53(73)57-38-21-26-47(70)60-52(35(6)7)55(75)63(8)43(56(76)77-32-38)28-37-19-24-40(66)25-20-37/h14-15,17-26,33-35,38,41-45,50-52,64-68H,9-13,16,27-32H2,1-8H3,(H,57,73)(H,58,69)(H,59,74)(H,60,70)(H,61,72)(H,62,71)/b15-14-,26-21-/t38-,41+,42+,43+,44+,45+,50+,51+,52+/m1/s1 3D Structure for NP0011369 (Thalassospiramide B1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C56H83N7O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1078.3150 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1077.59980 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3Z)-N-[(2S,3S)-4-{[(1S)-1-{[(2S,3S)-1,3-dihydroxy-4-{[(1S)-1-{[(3S,6S,9Z,11R)-3-[(4-hydroxyphenyl)methyl]-4-methyl-2,5,8-trioxo-6-(propan-2-yl)-1-oxa-4,7-diazacyclododec-9-en-11-yl]carbamoyl}-2-methylpropyl]carbamoyl}butan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]dec-3-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3Z)-N-[(2S,3S)-4-{[(1S)-1-{[(2S,3S)-1,3-dihydroxy-4-{[(1S)-1-{[(3S,6S,9Z,11R)-3-[(4-hydroxyphenyl)methyl]-6-isopropyl-4-methyl-2,5,8-trioxo-1-oxa-4,7-diazacyclododec-9-en-11-yl]carbamoyl}-2-methylpropyl]carbamoyl}butan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]dec-3-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCC\C=C/CC(=O)N[C@@H](CC1=CC=C(O)C=C1)[C@@H](O)CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)[C@@H](O)CC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1COC(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@@H](NC(=O)\C=C/1)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C56H83N7O14/c1-9-10-11-12-13-14-15-16-46(69)58-41(27-36-17-22-39(65)23-18-36)44(67)29-48(71)62-51(34(4)5)54(74)59-42(31-64)45(68)30-49(72)61-50(33(2)3)53(73)57-38-21-26-47(70)60-52(35(6)7)55(75)63(8)43(56(76)77-32-38)28-37-19-24-40(66)25-20-37/h14-15,17-26,33-35,38,41-45,50-52,64-68H,9-13,16,27-32H2,1-8H3,(H,57,73)(H,58,69)(H,59,74)(H,60,70)(H,61,72)(H,62,71)/b15-14-,26-21-/t38-,41+,42+,43+,44+,45+,50+,51+,52+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PUILMNOUWJCJQI-KKPJVMPXSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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