Showing NP-Card for Largamide G (NP0006529)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:31:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:55:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0006529 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Largamide G | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Largamide G 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. Largamide G is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Largamide G is found in Oscillatoria sp. Based on a literature review very few articles have been published on largamide G. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0006529 (Largamide G)
Mrv1652307012119053D
170174 0 0 0 0 999 V2000
2.7724 -2.3236 -1.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5800 -1.4868 -0.6564 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4229 -1.9972 0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1703 -0.0103 -0.7504 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0912 0.6146 0.2398 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3890 0.9730 -0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7876 0.7893 -1.3639 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3275 1.5869 0.7802 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0332 3.0647 0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7133 1.4024 0.3303 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6431 0.6965 1.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2154 0.2508 2.2306 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0315 0.4083 0.7805 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0851 -0.7893 -0.2225 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3348 -0.4227 -1.4520 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3929 -1.5509 -2.4991 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8131 -1.7945 -2.8372 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4010 -1.0694 -3.8410 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7126 -1.2501 -4.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4353 -2.2045 -3.5462 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7507 -2.4328 -3.8789 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8627 -2.9478 -2.5311 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5499 -2.7334 -2.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7426 -0.1576 1.9319 N 0 0 0 0 0 0 0 0 0 0 0 0
12.1366 -0.0163 2.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8026 0.6248 1.2887 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8202 -0.6017 3.3211 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8675 -1.0878 4.1954 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7234 0.3639 4.0331 C 0 0 1 0 0 0 0 0 0 0 0 0
14.7084 0.8852 3.1808 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8110 0.2527 -0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6087 0.8826 0.7615 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6322 -0.1279 -1.0300 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6999 0.2265 -0.4299 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6767 1.6560 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1367 2.3285 -0.8597 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3135 2.4106 0.8968 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6687 2.8336 1.1145 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6890 4.3552 0.9694 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2630 4.8583 -0.3625 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3396 6.3672 -0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2575 7.1416 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3050 8.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4661 9.1730 -0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5122 10.5556 -0.3189 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5762 8.4144 -0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5119 7.0268 -0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6770 2.2187 0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3271 2.0344 -0.9744 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9843 1.8309 0.6040 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9059 2.6726 1.3306 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6404 3.6213 0.3948 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5001 2.9174 -0.5888 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4600 1.9047 -0.0005 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0322 1.2290 -1.0057 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7644 1.1030 1.0434 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0183 1.8779 1.9888 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0609 2.0634 3.2232 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9100 -0.3218 0.9391 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2119 -0.7839 1.4841 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.4757 -0.3994 0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3201 -0.4343 2.8588 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4651 -0.9378 -0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2630 -0.3372 -1.4189 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2063 -2.3679 -0.4411 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8151 -2.9715 -1.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4345 -3.1179 0.4657 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7703 -4.5891 0.4915 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1071 -4.9560 0.8959 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4222 -4.9379 2.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6664 -5.3305 2.6976 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6490 -5.7555 1.8166 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9006 -6.1462 2.2822 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3358 -5.7718 0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6516 -6.3538 -0.7892 Br 0 0 0 0 0 0 0 0 0 0 0 0
-9.0797 -5.3759 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0015 -2.8166 0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7825 -1.8361 1.4690 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8279 -3.2933 0.0948 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0266 -3.1205 -1.0792 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3796 -2.1431 -2.0987 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2983 -2.1989 -3.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6654 -2.5651 -2.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5877 -2.8238 -0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7411 -3.4205 -1.3853 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3104 -2.0237 0.3212 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9655 -0.7495 0.6817 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7151 -0.2098 1.8642 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7937 -2.5805 -1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6547 -1.7572 -2.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3418 -3.2415 -1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6463 -1.5944 -0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4465 -3.0952 0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2849 -1.6468 1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5156 -1.5536 1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5062 0.3504 -1.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7849 0.7814 1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2513 1.1060 1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9365 3.2148 0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4497 3.5623 1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4822 3.5799 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9897 1.8286 -0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5960 1.2279 0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5965 -1.6508 0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1336 -1.0709 -0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6600 0.4877 -1.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2408 -0.3487 -1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8800 -1.1938 -3.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9262 -2.4654 -2.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8077 -0.3251 -4.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1909 -0.6916 -5.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4768 -1.8969 -3.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4738 -3.6850 -2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1189 -3.3155 -1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1969 -0.6990 2.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4509 -1.4644 2.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3181 -0.2776 4.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0926 1.2312 4.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1613 -0.0674 4.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3425 1.7010 2.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6869 -0.6186 -1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4124 0.0032 -1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6648 2.8041 1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9676 2.7009 2.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0397 4.7447 1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7172 4.6928 1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1864 4.6386 -0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8629 4.5262 -1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3289 6.6258 0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4344 9.1267 0.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3239 11.0983 -0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4773 8.9452 -0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3878 6.4846 -0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3255 0.8747 0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3363 3.2653 2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8508 4.1605 -0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2245 4.2956 1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8836 2.5159 -1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1406 3.7141 -1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2940 2.5203 0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7840 1.6932 -1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1752 -0.8668 1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2400 -1.9261 1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3668 -0.8880 1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7508 0.6869 0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6551 -0.6818 -0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9466 0.3075 2.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3104 -3.9297 -1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6237 -2.3382 -2.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9080 -3.0636 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9468 -2.8136 1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4653 -5.1101 -0.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0649 -5.0214 1.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7094 -4.6210 3.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9612 -5.3337 3.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1125 -6.1252 3.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9436 -5.4491 -1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2735 -4.0037 0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0612 -4.1427 -1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4611 -1.1048 -1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2027 -3.1992 -3.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6612 -1.5430 -4.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3554 -1.7453 -2.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3982 -2.8644 -3.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3696 -1.7357 -2.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0639 -3.4556 -2.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0996 -0.8922 1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2494 0.6198 2.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7083 -1.0602 2.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7759 -0.0035 1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
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10 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 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
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22 23 2 0 0 0 0
13 24 1 0 0 0 0
24 25 1 0 0 0 0
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25 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
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35 36 2 0 0 0 0
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23 17 1 0 0 0 0
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47 41 1 0 0 0 0
57 51 1 0 0 0 0
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1 89 1 0 0 0 0
1 90 1 0 0 0 0
1 91 1 0 0 0 0
2 92 1 6 0 0 0
3 93 1 0 0 0 0
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3 95 1 0 0 0 0
4 96 1 6 0 0 0
5 97 1 0 0 0 0
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10102 1 0 0 0 0
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24115 1 0 0 0 0
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33121 1 0 0 0 0
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37123 1 0 0 0 0
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67151 1 1 0 0 0
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88170 1 0 0 0 0
M END
3D MOL for NP0006529 (Largamide G)
RDKit 3D
170174 0 0 0 0 0 0 0 0999 V2000
2.7724 -2.3236 -1.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5800 -1.4868 -0.6564 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4229 -1.9972 0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1703 -0.0103 -0.7504 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0912 0.6146 0.2398 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3890 0.9730 -0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7876 0.7893 -1.3639 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3275 1.5869 0.7802 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0332 3.0647 0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7133 1.4024 0.3303 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6431 0.6965 1.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2154 0.2508 2.2306 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0315 0.4083 0.7805 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0851 -0.7893 -0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3348 -0.4227 -1.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3929 -1.5509 -2.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8131 -1.7945 -2.8372 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4010 -1.0694 -3.8410 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7126 -1.2501 -4.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4353 -2.2045 -3.5462 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7507 -2.4328 -3.8789 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8627 -2.9478 -2.5311 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5499 -2.7334 -2.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7426 -0.1576 1.9319 N 0 0 0 0 0 0 0 0 0 0 0 0
12.1366 -0.0163 2.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8026 0.6248 1.2887 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8202 -0.6017 3.3211 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8675 -1.0878 4.1954 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7234 0.3639 4.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7084 0.8852 3.1808 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8110 0.2527 -0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6087 0.8826 0.7615 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6322 -0.1279 -1.0300 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6999 0.2265 -0.4299 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6767 1.6560 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
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13 14 1 0
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88170 1 0
M END
3D SDF for NP0006529 (Largamide G)
Mrv1652307012119053D
170174 0 0 0 0 999 V2000
2.7724 -2.3236 -1.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5800 -1.4868 -0.6564 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4229 -1.9972 0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1703 -0.0103 -0.7504 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0912 0.6146 0.2398 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3890 0.9730 -0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7876 0.7893 -1.3639 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3275 1.5869 0.7802 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0332 3.0647 0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7133 1.4024 0.3303 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6431 0.6965 1.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2154 0.2508 2.2306 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0315 0.4083 0.7805 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0851 -0.7893 -0.2225 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3348 -0.4227 -1.4520 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3929 -1.5509 -2.4991 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8131 -1.7945 -2.8372 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4010 -1.0694 -3.8410 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.7507 -2.4328 -3.8789 O 0 0 0 0 0 0 0 0 0 0 0 0
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10.7426 -0.1576 1.9319 N 0 0 0 0 0 0 0 0 0 0 0 0
12.1366 -0.0163 2.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8026 0.6248 1.2887 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8202 -0.6017 3.3211 C 0 0 2 0 0 0 0 0 0 0 0 0
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13.7234 0.3639 4.0331 C 0 0 1 0 0 0 0 0 0 0 0 0
14.7084 0.8852 3.1808 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8110 0.2527 -0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.7937 -2.5805 -1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6547 -1.7572 -2.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3418 -3.2415 -1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.5156 -1.5536 1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5062 0.3504 -1.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7849 0.7814 1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2513 1.1060 1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9365 3.2148 0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4497 3.5623 1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4822 3.5799 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9897 1.8286 -0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5960 1.2279 0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5965 -1.6508 0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1336 -1.0709 -0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6600 0.4877 -1.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2408 -0.3487 -1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8800 -1.1938 -3.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.1909 -0.6916 -5.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.1189 -3.3155 -1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1969 -0.6990 2.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4509 -1.4644 2.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3181 -0.2776 4.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0926 1.2312 4.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1613 -0.0674 4.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3425 1.7010 2.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6869 -0.6186 -1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4124 0.0032 -1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2735 -4.0037 0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0996 -0.8922 1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
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47 41 1 0 0 0 0
57 51 1 0 0 0 0
76 69 1 0 0 0 0
1 89 1 0 0 0 0
1 90 1 0 0 0 0
1 91 1 0 0 0 0
2 92 1 6 0 0 0
3 93 1 0 0 0 0
3 94 1 0 0 0 0
3 95 1 0 0 0 0
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9101 1 0 0 0 0
10102 1 0 0 0 0
13103 1 6 0 0 0
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15106 1 0 0 0 0
15107 1 0 0 0 0
16108 1 0 0 0 0
16109 1 0 0 0 0
18110 1 0 0 0 0
19111 1 0 0 0 0
21112 1 0 0 0 0
22113 1 0 0 0 0
23114 1 0 0 0 0
24115 1 0 0 0 0
27116 1 6 0 0 0
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29118 1 0 0 0 0
29119 1 0 0 0 0
30120 1 0 0 0 0
33121 1 0 0 0 0
34122 1 6 0 0 0
37123 1 0 0 0 0
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39126 1 0 0 0 0
40127 1 0 0 0 0
40128 1 0 0 0 0
42129 1 0 0 0 0
43130 1 0 0 0 0
45131 1 0 0 0 0
46132 1 0 0 0 0
47133 1 0 0 0 0
50134 1 0 0 0 0
51135 1 1 0 0 0
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55141 1 0 0 0 0
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66148 1 0 0 0 0
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67151 1 1 0 0 0
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83164 1 0 0 0 0
83165 1 0 0 0 0
83166 1 0 0 0 0
87167 1 1 0 0 0
88168 1 0 0 0 0
88169 1 0 0 0 0
88170 1 0 0 0 0
M END
> <DATABASE_ID>
NP0006529
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(O[H])C([H])([H])O[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([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(O[H])C(Br)=C1[H])[C@@]([H])(O[H])C([H])([H])[H])C([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])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C60H82BrN9O18/c1-29(2)47(66-51(78)31(5)62-52(79)40(63-55(82)45(76)28-71)11-9-10-34-12-18-37(73)19-13-34)56(83)68-49-33(7)88-60(87)48(30(3)4)67-54(81)43(27-36-17-24-44(75)39(61)26-36)69(8)59(86)50(32(6)72)70-46(77)25-23-42(58(70)85)65-53(80)41(64-57(49)84)22-16-35-14-20-38(74)21-15-35/h12-15,17-21,24,26,29-33,40-43,45-50,71-77H,9-11,16,22-23,25,27-28H2,1-8H3,(H,62,79)(H,63,82)(H,64,84)(H,65,80)(H,66,78)(H,67,81)(H,68,83)/t31-,32-,33+,40-,41-,42-,43-,45+,46+,47-,48-,49-,50-/m0/s1
> <INCHI_KEY>
TUWXFKMBPYEGHC-BYVKOCPSSA-N
> <FORMULA>
C60H82BrN9O18
> <MOLECULAR_WEIGHT>
1297.265
> <EXACT_MASS>
1295.49612
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
170
> <JCHEM_AVERAGE_POLARIZABILITY>
131.98785917994647
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-N-[(1S)-1-{[(1S)-1-{[(2S,5S,8S,11R,12S,15S,18S,21R)-5-[(3-bromo-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1S)-1-hydroxyethyl]-15-[2-(4-hydroxyphenyl)ethyl]-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}-2-methylpropyl]carbamoyl}ethyl]-2-[(2R)-2,3-dihydroxypropanamido]-5-(4-hydroxyphenyl)pentanamide
> <ALOGPS_LOGP>
2.19
> <JCHEM_LOGP>
0.8955392166666638
> <ALOGPS_LOGS>
-4.49
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.45447899558537
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.102029504050062
> <JCHEM_PKA_STRONGEST_BASIC>
-5.4408171449691
> <JCHEM_POLAR_SURFACE_AREA>
412.23
> <JCHEM_REFRACTIVITY>
317.43569999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.22e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(1S)-1-{[(1S)-1-{[(2S,5S,8S,11R,12S,15S,18S,21R)-5-[(3-bromo-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1S)-1-hydroxyethyl]-15-[2-(4-hydroxyphenyl)ethyl]-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}-2-methylpropyl]carbamoyl}ethyl]-2-[(2R)-2,3-dihydroxypropanamido]-5-(4-hydroxyphenyl)pentanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0006529 (Largamide G)
RDKit 3D
170174 0 0 0 0 0 0 0 0999 V2000
2.7724 -2.3236 -1.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5800 -1.4868 -0.6564 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4229 -1.9972 0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1703 -0.0103 -0.7504 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0912 0.6146 0.2398 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3890 0.9730 -0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7876 0.7893 -1.3639 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3275 1.5869 0.7802 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0332 3.0647 0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7133 1.4024 0.3303 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6431 0.6965 1.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2154 0.2508 2.2306 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0315 0.4083 0.7805 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0851 -0.7893 -0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3348 -0.4227 -1.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3929 -1.5509 -2.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8131 -1.7945 -2.8372 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4010 -1.0694 -3.8410 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7126 -1.2501 -4.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4353 -2.2045 -3.5462 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7507 -2.4328 -3.8789 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8627 -2.9478 -2.5311 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5499 -2.7334 -2.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7426 -0.1576 1.9319 N 0 0 0 0 0 0 0 0 0 0 0 0
12.1366 -0.0163 2.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8026 0.6248 1.2887 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8202 -0.6017 3.3211 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8675 -1.0878 4.1954 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7234 0.3639 4.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7084 0.8852 3.1808 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8110 0.2527 -0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6087 0.8826 0.7615 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6322 -0.1279 -1.0300 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6999 0.2265 -0.4299 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6767 1.6560 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1367 2.3285 -0.8597 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3135 2.4106 0.8968 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6687 2.8336 1.1145 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6890 4.3552 0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2630 4.8583 -0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3396 6.3672 -0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2575 7.1416 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3050 8.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4661 9.1730 -0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5122 10.5556 -0.3189 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5762 8.4144 -0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5119 7.0268 -0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6770 2.2187 0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3271 2.0344 -0.9744 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9843 1.8309 0.6040 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9059 2.6726 1.3306 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6404 3.6213 0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5001 2.9174 -0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4600 1.9047 -0.0005 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0322 1.2290 -1.0057 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7644 1.1030 1.0434 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0183 1.8779 1.9888 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0609 2.0634 3.2232 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9100 -0.3218 0.9391 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2119 -0.7839 1.4841 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.4757 -0.3994 0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3201 -0.4343 2.8588 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4651 -0.9378 -0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2630 -0.3372 -1.4189 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2063 -2.3679 -0.4411 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8151 -2.9715 -1.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4345 -3.1179 0.4657 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7703 -4.5891 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1071 -4.9560 0.8959 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4222 -4.9379 2.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6664 -5.3305 2.6976 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6490 -5.7555 1.8166 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9006 -6.1462 2.2822 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3358 -5.7718 0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6516 -6.3538 -0.7892 Br 0 0 0 0 0 0 0 0 0 0 0 0
-9.0797 -5.3759 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0015 -2.8166 0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7825 -1.8361 1.4690 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8279 -3.2933 0.0948 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0266 -3.1205 -1.0792 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3796 -2.1431 -2.0987 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2983 -2.1989 -3.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6654 -2.5651 -2.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5877 -2.8238 -0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7411 -3.4205 -1.3853 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3104 -2.0237 0.3212 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9655 -0.7495 0.6817 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7151 -0.2098 1.8642 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7937 -2.5805 -1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6547 -1.7572 -2.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3418 -3.2415 -1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6463 -1.5944 -0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4465 -3.0952 0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2849 -1.6468 1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5156 -1.5536 1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5062 0.3504 -1.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7849 0.7814 1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2513 1.1060 1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9365 3.2148 0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4497 3.5623 1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4822 3.5799 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9897 1.8286 -0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5960 1.2279 0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5965 -1.6508 0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1336 -1.0709 -0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6600 0.4877 -1.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.8800 -1.1938 -3.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0006529 (Largamide G)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 2.772 -2.324 -1.604 0.00 0.00 C+0 HETATM 2 C UNK 0 3.580 -1.487 -0.656 0.00 0.00 C+0 HETATM 3 C UNK 0 3.423 -1.997 0.750 0.00 0.00 C+0 HETATM 4 C UNK 0 3.170 -0.010 -0.750 0.00 0.00 C+0 HETATM 5 N UNK 0 4.091 0.615 0.240 0.00 0.00 N+0 HETATM 6 C UNK 0 5.389 0.973 -0.195 0.00 0.00 C+0 HETATM 7 O UNK 0 5.788 0.789 -1.364 0.00 0.00 O+0 HETATM 8 C UNK 0 6.327 1.587 0.780 0.00 0.00 C+0 HETATM 9 C UNK 0 6.033 3.065 0.838 0.00 0.00 C+0 HETATM 10 N UNK 0 7.713 1.402 0.330 0.00 0.00 N+0 HETATM 11 C UNK 0 8.643 0.697 1.103 0.00 0.00 C+0 HETATM 12 O UNK 0 8.215 0.251 2.231 0.00 0.00 O+0 HETATM 13 C UNK 0 10.031 0.408 0.781 0.00 0.00 C+0 HETATM 14 C UNK 0 10.085 -0.789 -0.223 0.00 0.00 C+0 HETATM 15 C UNK 0 9.335 -0.423 -1.452 0.00 0.00 C+0 HETATM 16 C UNK 0 9.393 -1.551 -2.499 0.00 0.00 C+0 HETATM 17 C UNK 0 10.813 -1.795 -2.837 0.00 0.00 C+0 HETATM 18 C UNK 0 11.401 -1.069 -3.841 0.00 0.00 C+0 HETATM 19 C UNK 0 12.713 -1.250 -4.220 0.00 0.00 C+0 HETATM 20 C UNK 0 13.435 -2.204 -3.546 0.00 0.00 C+0 HETATM 21 O UNK 0 14.751 -2.433 -3.879 0.00 0.00 O+0 HETATM 22 C UNK 0 12.863 -2.948 -2.531 0.00 0.00 C+0 HETATM 23 C UNK 0 11.550 -2.733 -2.185 0.00 0.00 C+0 HETATM 24 N UNK 0 10.743 -0.158 1.932 0.00 0.00 N+0 HETATM 25 C UNK 0 12.137 -0.016 2.139 0.00 0.00 C+0 HETATM 26 O UNK 0 12.803 0.625 1.289 0.00 0.00 O+0 HETATM 27 C UNK 0 12.820 -0.602 3.321 0.00 0.00 C+0 HETATM 28 O UNK 0 11.867 -1.088 4.195 0.00 0.00 O+0 HETATM 29 C UNK 0 13.723 0.364 4.033 0.00 0.00 C+0 HETATM 30 O UNK 0 14.708 0.885 3.181 0.00 0.00 O+0 HETATM 31 C UNK 0 1.811 0.253 -0.332 0.00 0.00 C+0 HETATM 32 O UNK 0 1.609 0.883 0.762 0.00 0.00 O+0 HETATM 33 N UNK 0 0.632 -0.128 -1.030 0.00 0.00 N+0 HETATM 34 C UNK 0 -0.700 0.227 -0.430 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.677 1.656 -0.070 0.00 0.00 C+0 HETATM 36 O UNK 0 0.137 2.329 -0.860 0.00 0.00 O+0 HETATM 37 N UNK 0 -1.313 2.411 0.897 0.00 0.00 N+0 HETATM 38 C UNK 0 -2.669 2.834 1.115 0.00 0.00 C+0 HETATM 39 C UNK 0 -2.689 4.355 0.969 0.00 0.00 C+0 HETATM 40 C UNK 0 -2.263 4.858 -0.363 0.00 0.00 C+0 HETATM 41 C UNK 0 -2.340 6.367 -0.364 0.00 0.00 C+0 HETATM 42 C UNK 0 -1.258 7.142 -0.018 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.305 8.520 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -2.466 9.173 -0.338 0.00 0.00 C+0 HETATM 45 O UNK 0 -2.512 10.556 -0.319 0.00 0.00 O+0 HETATM 46 C UNK 0 -3.576 8.414 -0.693 0.00 0.00 C+0 HETATM 47 C UNK 0 -3.512 7.027 -0.706 0.00 0.00 C+0 HETATM 48 C UNK 0 -3.677 2.219 0.218 0.00 0.00 C+0 HETATM 49 O UNK 0 -3.327 2.034 -0.974 0.00 0.00 O+0 HETATM 50 N UNK 0 -4.984 1.831 0.604 0.00 0.00 N+0 HETATM 51 C UNK 0 -5.906 2.673 1.331 0.00 0.00 C+0 HETATM 52 C UNK 0 -6.640 3.621 0.395 0.00 0.00 C+0 HETATM 53 C UNK 0 -7.500 2.917 -0.589 0.00 0.00 C+0 HETATM 54 C UNK 0 -8.460 1.905 -0.001 0.00 0.00 C+0 HETATM 55 O UNK 0 -9.032 1.229 -1.006 0.00 0.00 O+0 HETATM 56 N UNK 0 -7.764 1.103 1.043 0.00 0.00 N+0 HETATM 57 C UNK 0 -7.018 1.878 1.989 0.00 0.00 C+0 HETATM 58 O UNK 0 -7.061 2.063 3.223 0.00 0.00 O+0 HETATM 59 C UNK 0 -7.910 -0.322 0.939 0.00 0.00 C+0 HETATM 60 C UNK 0 -9.212 -0.784 1.484 0.00 0.00 C+0 HETATM 61 C UNK 0 -10.476 -0.399 0.847 0.00 0.00 C+0 HETATM 62 O UNK 0 -9.320 -0.434 2.859 0.00 0.00 O+0 HETATM 63 C UNK 0 -7.465 -0.938 -0.334 0.00 0.00 C+0 HETATM 64 O UNK 0 -7.263 -0.337 -1.419 0.00 0.00 O+0 HETATM 65 N UNK 0 -7.206 -2.368 -0.441 0.00 0.00 N+0 HETATM 66 C UNK 0 -7.815 -2.971 -1.633 0.00 0.00 C+0 HETATM 67 C UNK 0 -6.434 -3.118 0.466 0.00 0.00 C+0 HETATM 68 C UNK 0 -6.770 -4.589 0.492 0.00 0.00 C+0 HETATM 69 C UNK 0 -8.107 -4.956 0.896 0.00 0.00 C+0 HETATM 70 C UNK 0 -8.422 -4.938 2.262 0.00 0.00 C+0 HETATM 71 C UNK 0 -9.666 -5.330 2.698 0.00 0.00 C+0 HETATM 72 C UNK 0 -10.649 -5.755 1.817 0.00 0.00 C+0 HETATM 73 O UNK 0 -11.901 -6.146 2.282 0.00 0.00 O+0 HETATM 74 C UNK 0 -10.336 -5.772 0.490 0.00 0.00 C+0 HETATM 75 Br UNK 0 -11.652 -6.354 -0.789 0.00 0.00 Br+0 HETATM 76 C UNK 0 -9.080 -5.376 0.047 0.00 0.00 C+0 HETATM 77 C UNK 0 -5.002 -2.817 0.613 0.00 0.00 C+0 HETATM 78 O UNK 0 -4.782 -1.836 1.469 0.00 0.00 O+0 HETATM 79 N UNK 0 -3.828 -3.293 0.095 0.00 0.00 N+0 HETATM 80 C UNK 0 -3.027 -3.120 -1.079 0.00 0.00 C+0 HETATM 81 C UNK 0 -3.380 -2.143 -2.099 0.00 0.00 C+0 HETATM 82 C UNK 0 -2.298 -2.199 -3.199 0.00 0.00 C+0 HETATM 83 C UNK 0 -4.665 -2.565 -2.811 0.00 0.00 C+0 HETATM 84 C UNK 0 -1.588 -2.824 -0.675 0.00 0.00 C+0 HETATM 85 O UNK 0 -0.741 -3.421 -1.385 0.00 0.00 O+0 HETATM 86 O UNK 0 -1.310 -2.024 0.321 0.00 0.00 O+0 HETATM 87 C UNK 0 -0.966 -0.750 0.682 0.00 0.00 C+0 HETATM 88 C UNK 0 -1.715 -0.210 1.864 0.00 0.00 C+0 HETATM 89 H UNK 0 1.794 -2.580 -1.206 0.00 0.00 H+0 HETATM 90 H UNK 0 2.655 -1.757 -2.561 0.00 0.00 H+0 HETATM 91 H UNK 0 3.342 -3.241 -1.910 0.00 0.00 H+0 HETATM 92 H UNK 0 4.646 -1.594 -0.937 0.00 0.00 H+0 HETATM 93 H UNK 0 3.446 -3.095 0.813 0.00 0.00 H+0 HETATM 94 H UNK 0 4.285 -1.647 1.383 0.00 0.00 H+0 HETATM 95 H UNK 0 2.516 -1.554 1.198 0.00 0.00 H+0 HETATM 96 H UNK 0 3.506 0.350 -1.730 0.00 0.00 H+0 HETATM 97 H UNK 0 3.785 0.781 1.221 0.00 0.00 H+0 HETATM 98 H UNK 0 6.251 1.106 1.771 0.00 0.00 H+0 HETATM 99 H UNK 0 4.936 3.215 0.734 0.00 0.00 H+0 HETATM 100 H UNK 0 6.450 3.562 1.735 0.00 0.00 H+0 HETATM 101 H UNK 0 6.482 3.580 -0.051 0.00 0.00 H+0 HETATM 102 H UNK 0 7.990 1.829 -0.574 0.00 0.00 H+0 HETATM 103 H UNK 0 10.596 1.228 0.367 0.00 0.00 H+0 HETATM 104 H UNK 0 9.597 -1.651 0.287 0.00 0.00 H+0 HETATM 105 H UNK 0 11.134 -1.071 -0.398 0.00 0.00 H+0 HETATM 106 H UNK 0 9.660 0.488 -1.944 0.00 0.00 H+0 HETATM 107 H UNK 0 8.241 -0.349 -1.196 0.00 0.00 H+0 HETATM 108 H UNK 0 8.880 -1.194 -3.408 0.00 0.00 H+0 HETATM 109 H UNK 0 8.926 -2.465 -2.107 0.00 0.00 H+0 HETATM 110 H UNK 0 10.808 -0.325 -4.352 0.00 0.00 H+0 HETATM 111 H UNK 0 13.191 -0.692 -5.001 0.00 0.00 H+0 HETATM 112 H UNK 0 15.477 -1.897 -3.403 0.00 0.00 H+0 HETATM 113 H UNK 0 13.474 -3.685 -2.035 0.00 0.00 H+0 HETATM 114 H UNK 0 11.119 -3.316 -1.393 0.00 0.00 H+0 HETATM 115 H UNK 0 10.197 -0.699 2.655 0.00 0.00 H+0 HETATM 116 H UNK 0 13.451 -1.464 2.977 0.00 0.00 H+0 HETATM 117 H UNK 0 11.318 -0.278 4.454 0.00 0.00 H+0 HETATM 118 H UNK 0 13.093 1.231 4.363 0.00 0.00 H+0 HETATM 119 H UNK 0 14.161 -0.067 4.953 0.00 0.00 H+0 HETATM 120 H UNK 0 14.342 1.701 2.754 0.00 0.00 H+0 HETATM 121 H UNK 0 0.687 -0.619 -1.914 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.412 0.003 -1.245 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.665 2.804 1.684 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.968 2.701 2.197 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.040 4.745 1.787 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.717 4.693 1.184 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.186 4.639 -0.492 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.863 4.526 -1.205 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.329 6.626 0.252 0.00 0.00 H+0 HETATM 130 H UNK 0 -0.434 9.127 0.275 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.324 11.098 -0.554 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.477 8.945 -0.955 0.00 0.00 H+0 HETATM 133 H UNK 0 -4.388 6.485 -0.985 0.00 0.00 H+0 HETATM 134 H UNK 0 -5.325 0.875 0.355 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.336 3.265 2.034 0.00 0.00 H+0 HETATM 136 H UNK 0 -5.851 4.160 -0.158 0.00 0.00 H+0 HETATM 137 H UNK 0 -7.224 4.296 1.042 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.884 2.516 -1.403 0.00 0.00 H+0 HETATM 139 H UNK 0 -8.141 3.714 -1.073 0.00 0.00 H+0 HETATM 140 H UNK 0 -9.294 2.520 0.450 0.00 0.00 H+0 HETATM 141 H UNK 0 -9.784 1.693 -1.396 0.00 0.00 H+0 HETATM 142 H UNK 0 -7.175 -0.867 1.643 0.00 0.00 H+0 HETATM 143 H UNK 0 -9.240 -1.926 1.561 0.00 0.00 H+0 HETATM 144 H UNK 0 -11.367 -0.888 1.395 0.00 0.00 H+0 HETATM 145 H UNK 0 -10.751 0.687 0.955 0.00 0.00 H+0 HETATM 146 H UNK 0 -10.655 -0.682 -0.186 0.00 0.00 H+0 HETATM 147 H UNK 0 -9.947 0.308 2.977 0.00 0.00 H+0 HETATM 148 H UNK 0 -7.310 -3.930 -1.827 0.00 0.00 H+0 HETATM 149 H UNK 0 -7.624 -2.338 -2.532 0.00 0.00 H+0 HETATM 150 H UNK 0 -8.908 -3.064 -1.553 0.00 0.00 H+0 HETATM 151 H UNK 0 -6.947 -2.814 1.502 0.00 0.00 H+0 HETATM 152 H UNK 0 -6.465 -5.110 -0.449 0.00 0.00 H+0 HETATM 153 H UNK 0 -6.065 -5.021 1.283 0.00 0.00 H+0 HETATM 154 H UNK 0 -7.709 -4.621 3.012 0.00 0.00 H+0 HETATM 155 H UNK 0 -9.961 -5.334 3.755 0.00 0.00 H+0 HETATM 156 H UNK 0 -12.113 -6.125 3.279 0.00 0.00 H+0 HETATM 157 H UNK 0 -8.944 -5.449 -1.028 0.00 0.00 H+0 HETATM 158 H UNK 0 -3.273 -4.004 0.742 0.00 0.00 H+0 HETATM 159 H UNK 0 -3.061 -4.143 -1.582 0.00 0.00 H+0 HETATM 160 H UNK 0 -3.461 -1.105 -1.819 0.00 0.00 H+0 HETATM 161 H UNK 0 -2.203 -3.199 -3.622 0.00 0.00 H+0 HETATM 162 H UNK 0 -2.661 -1.543 -4.045 0.00 0.00 H+0 HETATM 163 H UNK 0 -1.355 -1.745 -2.874 0.00 0.00 H+0 HETATM 164 H UNK 0 -4.398 -2.864 -3.846 0.00 0.00 H+0 HETATM 165 H UNK 0 -5.370 -1.736 -2.783 0.00 0.00 H+0 HETATM 166 H UNK 0 -5.064 -3.456 -2.284 0.00 0.00 H+0 HETATM 167 H UNK 0 0.100 -0.892 1.141 0.00 0.00 H+0 HETATM 168 H UNK 0 -1.249 0.620 2.389 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.708 -1.060 2.626 0.00 0.00 H+0 HETATM 170 H UNK 0 -2.776 -0.004 1.664 0.00 0.00 H+0 CONECT 1 2 89 90 91 CONECT 2 1 3 4 92 CONECT 3 2 93 94 95 CONECT 4 2 5 31 96 CONECT 5 4 6 97 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 10 98 CONECT 9 8 99 100 101 CONECT 10 8 11 102 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 24 103 CONECT 14 13 15 104 105 CONECT 15 14 16 106 107 CONECT 16 15 17 108 109 CONECT 17 16 18 23 CONECT 18 17 19 110 CONECT 19 18 20 111 CONECT 20 19 21 22 CONECT 21 20 112 CONECT 22 20 23 113 CONECT 23 22 17 114 CONECT 24 13 25 115 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 29 116 CONECT 28 27 117 CONECT 29 27 30 118 119 CONECT 30 29 120 CONECT 31 4 32 33 CONECT 32 31 CONECT 33 31 34 121 CONECT 34 33 35 87 122 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 123 CONECT 38 37 39 48 124 CONECT 39 38 40 125 126 CONECT 40 39 41 127 128 CONECT 41 40 42 47 CONECT 42 41 43 129 CONECT 43 42 44 130 CONECT 44 43 45 46 CONECT 45 44 131 CONECT 46 44 47 132 CONECT 47 46 41 133 CONECT 48 38 49 50 CONECT 49 48 CONECT 50 48 51 134 CONECT 51 50 52 57 135 CONECT 52 51 53 136 137 CONECT 53 52 54 138 139 CONECT 54 53 55 56 140 CONECT 55 54 141 CONECT 56 54 57 59 CONECT 57 56 58 51 CONECT 58 57 CONECT 59 56 60 63 142 CONECT 60 59 61 62 143 CONECT 61 60 144 145 146 CONECT 62 60 147 CONECT 63 59 64 65 CONECT 64 63 CONECT 65 63 66 67 CONECT 66 65 148 149 150 CONECT 67 65 68 77 151 CONECT 68 67 69 152 153 CONECT 69 68 70 76 CONECT 70 69 71 154 CONECT 71 70 72 155 CONECT 72 71 73 74 CONECT 73 72 156 CONECT 74 72 75 76 CONECT 75 74 CONECT 76 74 69 157 CONECT 77 67 78 79 CONECT 78 77 CONECT 79 77 80 158 CONECT 80 79 81 84 159 CONECT 81 80 82 83 160 CONECT 82 81 161 162 163 CONECT 83 81 164 165 166 CONECT 84 80 85 86 CONECT 85 84 CONECT 86 84 87 CONECT 87 86 88 34 167 CONECT 88 87 168 169 170 CONECT 89 1 CONECT 90 1 CONECT 91 1 CONECT 92 2 CONECT 93 3 CONECT 94 3 CONECT 95 3 CONECT 96 4 CONECT 97 5 CONECT 98 8 CONECT 99 9 CONECT 100 9 CONECT 101 9 CONECT 102 10 CONECT 103 13 CONECT 104 14 CONECT 105 14 CONECT 106 15 CONECT 107 15 CONECT 108 16 CONECT 109 16 CONECT 110 18 CONECT 111 19 CONECT 112 21 CONECT 113 22 CONECT 114 23 CONECT 115 24 CONECT 116 27 CONECT 117 28 CONECT 118 29 CONECT 119 29 CONECT 120 30 CONECT 121 33 CONECT 122 34 CONECT 123 37 CONECT 124 38 CONECT 125 39 CONECT 126 39 CONECT 127 40 CONECT 128 40 CONECT 129 42 CONECT 130 43 CONECT 131 45 CONECT 132 46 CONECT 133 47 CONECT 134 50 CONECT 135 51 CONECT 136 52 CONECT 137 52 CONECT 138 53 CONECT 139 53 CONECT 140 54 CONECT 141 55 CONECT 142 59 CONECT 143 60 CONECT 144 61 CONECT 145 61 CONECT 146 61 CONECT 147 62 CONECT 148 66 CONECT 149 66 CONECT 150 66 CONECT 151 67 CONECT 152 68 CONECT 153 68 CONECT 154 70 CONECT 155 71 CONECT 156 73 CONECT 157 76 CONECT 158 79 CONECT 159 80 CONECT 160 81 CONECT 161 82 CONECT 162 82 CONECT 163 82 CONECT 164 83 CONECT 165 83 CONECT 166 83 CONECT 167 87 CONECT 168 88 CONECT 169 88 CONECT 170 88 MASTER 0 0 0 0 0 0 0 0 170 0 348 0 END SMILES for NP0006529 (Largamide G)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(O[H])C([H])([H])O[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([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(O[H])C(Br)=C1[H])[C@@]([H])(O[H])C([H])([H])[H])C([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])([H])[H] INCHI for NP0006529 (Largamide G)InChI=1S/C60H82BrN9O18/c1-29(2)47(66-51(78)31(5)62-52(79)40(63-55(82)45(76)28-71)11-9-10-34-12-18-37(73)19-13-34)56(83)68-49-33(7)88-60(87)48(30(3)4)67-54(81)43(27-36-17-24-44(75)39(61)26-36)69(8)59(86)50(32(6)72)70-46(77)25-23-42(58(70)85)65-53(80)41(64-57(49)84)22-16-35-14-20-38(74)21-15-35/h12-15,17-21,24,26,29-33,40-43,45-50,71-77H,9-11,16,22-23,25,27-28H2,1-8H3,(H,62,79)(H,63,82)(H,64,84)(H,65,80)(H,66,78)(H,67,81)(H,68,83)/t31-,32-,33+,40-,41-,42-,43-,45+,46+,47-,48-,49-,50-/m0/s1 3D Structure for NP0006529 (Largamide G) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H82BrN9O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1297.2650 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1295.49612 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-N-[(1S)-1-{[(1S)-1-{[(2S,5S,8S,11R,12S,15S,18S,21R)-5-[(3-bromo-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1S)-1-hydroxyethyl]-15-[2-(4-hydroxyphenyl)ethyl]-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}-2-methylpropyl]carbamoyl}ethyl]-2-[(2R)-2,3-dihydroxypropanamido]-5-(4-hydroxyphenyl)pentanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-N-[(1S)-1-{[(1S)-1-{[(2S,5S,8S,11R,12S,15S,18S,21R)-5-[(3-bromo-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1S)-1-hydroxyethyl]-15-[2-(4-hydroxyphenyl)ethyl]-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}-2-methylpropyl]carbamoyl}ethyl]-2-[(2R)-2,3-dihydroxypropanamido]-5-(4-hydroxyphenyl)pentanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCC1=CC=C(O)C=C1)NC(=O)[C@H](O)CO)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](CC2=CC(Br)=C(O)C=C2)N(C)C(=O)[C@H]([C@H](C)O)N2[C@H](O)CC[C@H](NC(=O)[C@H](CCC3=CC=C(O)C=C3)NC1=O)C2=O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H82BrN9O18/c1-29(2)47(66-51(78)31(5)62-52(79)40(63-55(82)45(76)28-71)11-9-10-34-12-18-37(73)19-13-34)56(83)68-49-33(7)88-60(87)48(30(3)4)67-54(81)43(27-36-17-24-44(75)39(61)26-36)69(8)59(86)50(32(6)72)70-46(77)25-23-42(58(70)85)65-53(80)41(64-57(49)84)22-16-35-14-20-38(74)21-15-35/h12-15,17-21,24,26,29-33,40-43,45-50,71-77H,9-11,16,22-23,25,27-28H2,1-8H3,(H,62,79)(H,63,82)(H,64,84)(H,65,80)(H,66,78)(H,67,81)(H,68,83)/t31-,32-,33+,40-,41-,42-,43-,45+,46+,47-,48-,49-,50-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | TUWXFKMBPYEGHC-BYVKOCPSSA-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 |
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| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA012203 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00034573 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 28533039 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 70678755 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 66552 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
