Showing NP-Card for Largamide F (NP0006528)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:31:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:55:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0006528 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Largamide F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Largamide F is found in Oscillatoria sp. Based on a literature review very few articles have been published on (2S)-N-[(1S)-1-{[(1S)-1-{[(2S,5S,8S,11R,12S,15S,18S,21R)-5-[(3-bromo-4-hydroxyphenyl)methyl]-6,13,16,21-tetrahydroxy-2-[(1S)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-C-hydroxycarbonimidoyl}-2-methylpropyl]-C-hydroxycarbonimidoyl}ethyl]-5-(4-hydroxyphenyl)-2-{[(2R)-1,2,3-trihydroxypropylidene]amino}pentanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0006528 (Largamide F)
Mrv1652307012119053D
167171 0 0 0 0 999 V2000
2.6646 -1.3777 2.6314 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9555 -1.7537 1.2237 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1018 -2.7430 1.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3067 -0.5758 0.3228 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4554 0.1314 0.7524 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7983 -0.0017 0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0374 -0.8792 -0.4956 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9004 0.8072 0.8832 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9616 2.1895 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1892 0.2212 0.7482 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7942 -0.4092 -0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2717 -0.5614 -1.4662 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1967 -0.9435 -0.1194 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1132 0.1985 0.2347 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2182 1.2360 -0.8658 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1099 2.3756 -0.4413 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4802 1.9225 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5189 1.8603 -0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7855 1.4278 -0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0336 1.0431 0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3136 0.6223 1.1080 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9850 1.1060 1.6532 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7435 1.5316 1.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6266 -1.6281 -1.3125 N 0 0 0 0 0 0 0 0 0 0 0 0
10.9326 -3.0092 -1.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8092 -3.5873 -0.1237 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3878 -3.7553 -2.4465 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4482 -2.8923 -3.5183 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3026 -4.7873 -2.7311 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1870 -5.6983 -1.6671 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1264 0.3032 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2675 1.5199 0.5677 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8512 -0.2110 0.0600 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3531 0.6575 0.0715 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0452 0.4262 1.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2923 -0.8256 1.5733 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4239 1.3019 2.3612 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4013 2.4215 2.3250 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0161 3.2597 1.1889 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7658 4.4975 0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6950 4.6512 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3819 5.8341 -0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1607 6.9295 0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8621 8.1168 0.3138 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2296 6.8057 1.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5623 5.6373 1.7207 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7442 1.9289 2.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7301 0.6682 3.0056 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0370 2.3916 2.4316 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9341 2.5447 1.3707 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7434 1.8648 0.0761 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6053 2.6245 -0.9510 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0396 2.5311 -0.4685 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8301 2.1733 -1.4906 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0875 1.6161 0.7231 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3489 2.0718 1.8396 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4732 2.2121 3.0557 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8625 0.4308 0.5133 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.2616 0.7368 1.0979 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.1892 -0.4212 1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7414 1.8267 0.3747 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0216 -0.0747 -0.8459 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1855 0.0488 -1.3993 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0767 -0.6959 -1.6659 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1914 -0.4987 -3.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9878 -1.5580 -1.2232 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4619 -2.9637 -1.5900 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7149 -3.3648 -0.9693 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7768 -3.9705 0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9917 -4.3605 0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1798 -4.1589 0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3892 -4.5518 0.6946 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1498 -3.5546 -1.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7766 -3.2594 -2.0349 Br 0 0 0 0 0 0 0 0 0 0 0 0
-9.9214 -3.1757 -1.6131 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7042 -1.2427 -1.9127 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8165 -0.2990 -2.7962 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4480 -1.7963 -1.7518 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5117 -1.8625 -0.6802 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7249 -2.9878 0.2930 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6911 -4.3572 -0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8347 -2.7504 1.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1229 -2.0306 -1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8332 -3.2270 -1.5414 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1542 -1.1000 -1.3098 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1800 0.2761 -1.1005 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7896 1.0647 -2.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5669 -1.2471 3.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1020 -2.2431 3.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9663 -0.5214 2.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0722 -2.3039 0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9764 -2.3786 1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3607 -2.9629 0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8332 -3.7239 1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4570 -0.9723 -0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2816 0.8830 1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7389 0.9840 1.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9973 2.5144 -0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6803 2.1363 -0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3971 2.9033 0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8507 0.2534 1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1880 -1.6294 0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7688 0.7131 1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1101 -0.2341 0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2371 1.6555 -1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6522 0.8088 -1.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7066 2.9533 0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1679 3.0718 -1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3616 2.1544 -1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5880 1.3876 -1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4795 -0.3746 1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1251 0.8189 2.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8942 1.5921 1.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7089 -1.1077 -2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3375 -4.2800 -2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3452 -2.4644 -3.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3661 -4.2304 -2.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5923 -5.3770 -3.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3404 -5.4973 -1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6552 -1.2100 -0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0333 1.6644 -0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9556 1.1735 3.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1092 3.0689 3.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9402 3.6136 1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0649 2.6479 0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8783 3.8165 -0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1269 5.9335 -1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7435 8.9370 0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0657 7.6744 2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8283 5.5264 2.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5241 2.7100 3.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0566 3.6537 1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7237 1.7033 -0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1697 0.8199 0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2483 3.6867 -0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4543 2.1800 -1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3941 3.5646 -0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5844 2.5366 -2.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5557 -0.4819 1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0862 1.0764 2.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9218 -0.2101 0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8136 -0.4780 1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7076 -1.3576 0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6576 2.6828 0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8412 0.5013 -3.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6970 -1.2609 -3.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2988 -0.5756 -3.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.5347 -3.0791 -2.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6412 -3.6616 -1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8940 -4.1710 0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0290 -4.8408 1.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4526 -4.9923 1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9954 -2.7088 -2.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0680 -2.2930 -2.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4735 -0.9366 -0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7935 -2.9612 0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5097 -4.9548 0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7597 -4.9177 -0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9282 -4.3291 -1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5850 -3.1161 2.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7204 -3.2828 0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0603 -1.6630 1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2621 0.5575 -0.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1494 0.6896 -2.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6569 0.9876 -3.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
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
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13 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
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27 28 1 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
4 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
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40 41 2 0 0 0 0
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42 43 2 0 0 0 0
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43 45 1 0 0 0 0
45 46 2 0 0 0 0
38 47 1 0 0 0 0
47 48 2 0 0 0 0
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49 50 1 0 0 0 0
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51 52 1 0 0 0 0
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23 17 1 0 0 0 0
86 34 1 0 0 0 0
46 40 1 0 0 0 0
56 50 1 0 0 0 0
75 68 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
1 90 1 0 0 0 0
2 91 1 6 0 0 0
3 92 1 0 0 0 0
3 93 1 0 0 0 0
3 94 1 0 0 0 0
4 95 1 6 0 0 0
5 96 1 0 0 0 0
8 97 1 1 0 0 0
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33120 1 0 0 0 0
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66148 1 1 0 0 0
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87167 1 0 0 0 0
M END
3D MOL for NP0006528 (Largamide F)
RDKit 3D
167171 0 0 0 0 0 0 0 0999 V2000
2.6646 -1.3777 2.6314 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9555 -1.7537 1.2237 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1018 -2.7430 1.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3067 -0.5758 0.3228 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4554 0.1314 0.7524 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7983 -0.0017 0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0374 -0.8792 -0.4956 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9004 0.8072 0.8832 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9616 2.1895 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1892 0.2212 0.7482 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7942 -0.4092 -0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2717 -0.5614 -1.4662 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1967 -0.9435 -0.1194 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1132 0.1985 0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2182 1.2360 -0.8658 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1099 2.3756 -0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4802 1.9225 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5189 1.8603 -0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7855 1.4278 -0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0336 1.0431 0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3136 0.6223 1.1080 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9850 1.1060 1.6532 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7435 1.5316 1.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6266 -1.6281 -1.3125 N 0 0 0 0 0 0 0 0 0 0 0 0
10.9326 -3.0092 -1.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8092 -3.5873 -0.1237 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3878 -3.7553 -2.4465 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4482 -2.8923 -3.5183 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3026 -4.7873 -2.7311 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1870 -5.6983 -1.6671 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1264 0.3032 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2675 1.5199 0.5677 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8512 -0.2110 0.0600 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3531 0.6575 0.0715 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0452 0.4262 1.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2923 -0.8256 1.5733 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4239 1.3019 2.3612 N 0 0 0 0 0 0 0 0 0 0 0 0
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87167 1 0
M END
3D SDF for NP0006528 (Largamide F)
Mrv1652307012119053D
167171 0 0 0 0 999 V2000
2.6646 -1.3777 2.6314 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9555 -1.7537 1.2237 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1018 -2.7430 1.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3067 -0.5758 0.3228 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4554 0.1314 0.7524 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7983 -0.0017 0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0374 -0.8792 -0.4956 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9004 0.8072 0.8832 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9616 2.1895 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1892 0.2212 0.7482 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7942 -0.4092 -0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2717 -0.5614 -1.4662 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1967 -0.9435 -0.1194 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1132 0.1985 0.2347 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2182 1.2360 -0.8658 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1099 2.3756 -0.4413 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4802 1.9225 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5189 1.8603 -0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7855 1.4278 -0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0336 1.0431 0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3136 0.6223 1.1080 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9850 1.1060 1.6532 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7435 1.5316 1.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6266 -1.6281 -1.3125 N 0 0 0 0 0 0 0 0 0 0 0 0
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10.8092 -3.5873 -0.1237 O 0 0 0 0 0 0 0 0 0 0 0 0
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10.1870 -5.6983 -1.6671 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1264 0.3032 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2675 1.5199 0.5677 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8512 -0.2110 0.0600 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3531 0.6575 0.0715 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.5669 -1.2471 3.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1020 -2.2431 3.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9663 -0.5214 2.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0722 -2.3039 0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.8332 -3.7239 1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.2816 0.8830 1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7389 0.9840 1.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9973 2.5144 -0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6803 2.1363 -0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3971 2.9033 0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8507 0.2534 1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1880 -1.6294 0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7688 0.7131 1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1101 -0.2341 0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2371 1.6555 -1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6522 0.8088 -1.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7066 2.9533 0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1679 3.0718 -1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3616 2.1544 -1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5880 1.3876 -1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4795 -0.3746 1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1251 0.8189 2.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8942 1.5921 1.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.5923 -5.3770 -3.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3404 -5.4973 -1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6552 -1.2100 -0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0333 1.6644 -0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9556 1.1735 3.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1092 3.0689 3.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9402 3.6136 1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0649 2.6479 0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8783 3.8165 -0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1269 5.9335 -1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7435 8.9370 0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0657 7.6744 2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8283 5.5264 2.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5241 2.7100 3.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0566 3.6537 1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7237 1.7033 -0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1697 0.8199 0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2483 3.6867 -0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4543 2.1800 -1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3941 3.5646 -0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.0862 1.0764 2.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9218 -0.2101 0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8136 -0.4780 1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7076 -1.3576 0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6576 2.6828 0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8412 0.5013 -3.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6970 -1.2609 -3.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.6412 -3.6616 -1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8940 -4.1710 0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0290 -4.8408 1.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4526 -4.9923 1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9954 -2.7088 -2.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0680 -2.2930 -2.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4735 -0.9366 -0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7935 -2.9612 0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5097 -4.9548 0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5850 -3.1161 2.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7204 -3.2828 0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0603 -1.6630 1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2621 0.5575 -0.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7266 2.1330 -2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1494 0.6896 -2.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6569 0.9876 -3.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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6 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
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
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49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
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53 55 1 0 0 0 0
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56 57 2 0 0 0 0
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59 60 1 0 0 0 0
59 61 1 0 0 0 0
58 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
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71 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 2 0 0 0 0
66 76 1 0 0 0 0
76 77 2 0 0 0 0
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78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
80 82 1 0 0 0 0
79 83 1 0 0 0 0
83 84 2 0 0 0 0
83 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
23 17 1 0 0 0 0
86 34 1 0 0 0 0
46 40 1 0 0 0 0
56 50 1 0 0 0 0
75 68 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
1 90 1 0 0 0 0
2 91 1 6 0 0 0
3 92 1 0 0 0 0
3 93 1 0 0 0 0
3 94 1 0 0 0 0
4 95 1 6 0 0 0
5 96 1 0 0 0 0
8 97 1 1 0 0 0
9 98 1 0 0 0 0
9 99 1 0 0 0 0
9100 1 0 0 0 0
10101 1 0 0 0 0
13102 1 1 0 0 0
14103 1 0 0 0 0
14104 1 0 0 0 0
15105 1 0 0 0 0
15106 1 0 0 0 0
16107 1 0 0 0 0
16108 1 0 0 0 0
18109 1 0 0 0 0
19110 1 0 0 0 0
21111 1 0 0 0 0
22112 1 0 0 0 0
23113 1 0 0 0 0
24114 1 0 0 0 0
27115 1 1 0 0 0
28116 1 0 0 0 0
29117 1 0 0 0 0
29118 1 0 0 0 0
30119 1 0 0 0 0
33120 1 0 0 0 0
34121 1 6 0 0 0
37122 1 0 0 0 0
38123 1 1 0 0 0
39124 1 0 0 0 0
39125 1 0 0 0 0
41126 1 0 0 0 0
42127 1 0 0 0 0
44128 1 0 0 0 0
45129 1 0 0 0 0
46130 1 0 0 0 0
49131 1 0 0 0 0
50132 1 6 0 0 0
51133 1 0 0 0 0
51134 1 0 0 0 0
52135 1 0 0 0 0
52136 1 0 0 0 0
53137 1 1 0 0 0
54138 1 0 0 0 0
58139 1 1 0 0 0
59140 1 1 0 0 0
60141 1 0 0 0 0
60142 1 0 0 0 0
60143 1 0 0 0 0
61144 1 0 0 0 0
65145 1 0 0 0 0
65146 1 0 0 0 0
65147 1 0 0 0 0
66148 1 1 0 0 0
67149 1 0 0 0 0
67150 1 0 0 0 0
69151 1 0 0 0 0
70152 1 0 0 0 0
72153 1 0 0 0 0
75154 1 0 0 0 0
78155 1 0 0 0 0
79156 1 1 0 0 0
80157 1 1 0 0 0
81158 1 0 0 0 0
81159 1 0 0 0 0
81160 1 0 0 0 0
82161 1 0 0 0 0
82162 1 0 0 0 0
82163 1 0 0 0 0
86164 1 1 0 0 0
87165 1 0 0 0 0
87166 1 0 0 0 0
87167 1 0 0 0 0
M END
> <DATABASE_ID>
NP0006528
> <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])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/C59H80BrN9O18/c1-28(2)46(65-50(77)30(5)61-51(78)39(62-54(81)44(75)27-70)11-9-10-33-12-17-36(72)18-13-33)55(82)67-48-32(7)87-59(86)47(29(3)4)66-53(80)42(26-35-16-22-43(74)38(60)24-35)68(8)58(85)49(31(6)71)69-45(76)23-21-40(57(69)84)63-52(79)41(64-56(48)83)25-34-14-19-37(73)20-15-34/h12-20,22,24,28-32,39-42,44-49,70-76H,9-11,21,23,25-27H2,1-8H3,(H,61,78)(H,62,81)(H,63,79)(H,64,83)(H,65,77)(H,66,80)(H,67,82)/t30-,31-,32+,39-,40-,41-,42-,44+,45+,46-,47-,48-,49-/m0/s1
> <INCHI_KEY>
MZYZCUCXNWCJKE-XBFYRACCSA-N
> <FORMULA>
C59H80BrN9O18
> <MOLECULAR_WEIGHT>
1283.238
> <EXACT_MASS>
1281.48047
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
167
> <JCHEM_AVERAGE_POLARIZABILITY>
128.55220492797008
> <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-[(4-hydroxyphenyl)methyl]-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>
2.10
> <JCHEM_LOGP>
0.45097055166666405
> <ALOGPS_LOGS>
-4.46
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.452749302377217
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.101945446699284
> <JCHEM_PKA_STRONGEST_BASIC>
-5.4408171449691
> <JCHEM_POLAR_SURFACE_AREA>
412.23
> <JCHEM_REFRACTIVITY>
312.8347
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.49e-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-[(4-hydroxyphenyl)methyl]-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 NP0006528 (Largamide F)
RDKit 3D
167171 0 0 0 0 0 0 0 0999 V2000
2.6646 -1.3777 2.6314 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9555 -1.7537 1.2237 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1018 -2.7430 1.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3067 -0.5758 0.3228 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4554 0.1314 0.7524 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7983 -0.0017 0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0374 -0.8792 -0.4956 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9004 0.8072 0.8832 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9616 2.1895 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1892 0.2212 0.7482 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7942 -0.4092 -0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2717 -0.5614 -1.4662 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1967 -0.9435 -0.1194 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1132 0.1985 0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2182 1.2360 -0.8658 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1099 2.3756 -0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4802 1.9225 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5189 1.8603 -0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7855 1.4278 -0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0336 1.0431 0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3136 0.6223 1.1080 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9850 1.1060 1.6532 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7435 1.5316 1.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6266 -1.6281 -1.3125 N 0 0 0 0 0 0 0 0 0 0 0 0
10.9326 -3.0092 -1.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8092 -3.5873 -0.1237 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3878 -3.7553 -2.4465 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4482 -2.8923 -3.5183 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3026 -4.7873 -2.7311 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1870 -5.6983 -1.6671 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1264 0.3032 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2675 1.5199 0.5677 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8512 -0.2110 0.0600 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3531 0.6575 0.0715 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0452 0.4262 1.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2923 -0.8256 1.5733 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4239 1.3019 2.3612 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4013 2.4215 2.3250 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0161 3.2597 1.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7658 4.4975 0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6950 4.6512 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3819 5.8341 -0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1607 6.9295 0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8621 8.1168 0.3138 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2296 6.8057 1.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5623 5.6373 1.7207 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7442 1.9289 2.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7301 0.6682 3.0056 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0370 2.3916 2.4316 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9341 2.5447 1.3707 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7434 1.8648 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6053 2.6245 -0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0396 2.5311 -0.4685 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8301 2.1733 -1.4906 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0875 1.6161 0.7231 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3489 2.0718 1.8396 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4732 2.2121 3.0557 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8625 0.4308 0.5133 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.2616 0.7368 1.0979 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.1892 -0.4212 1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7414 1.8267 0.3747 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0216 -0.0747 -0.8459 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1855 0.0488 -1.3993 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0767 -0.6959 -1.6659 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1914 -0.4987 -3.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9878 -1.5580 -1.2232 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4619 -2.9637 -1.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7149 -3.3648 -0.9693 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7768 -3.9705 0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9917 -4.3605 0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1798 -4.1589 0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3892 -4.5518 0.6946 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1498 -3.5546 -1.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7766 -3.2594 -2.0349 Br 0 0 0 0 0 0 0 0 0 0 0 0
-9.9214 -3.1757 -1.6131 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7042 -1.2427 -1.9127 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8165 -0.2990 -2.7962 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4480 -1.7963 -1.7518 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5117 -1.8625 -0.6802 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7249 -2.9878 0.2930 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6911 -4.3572 -0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8347 -2.7504 1.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1229 -2.0306 -1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8332 -3.2270 -1.5414 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1542 -1.1000 -1.3098 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1800 0.2761 -1.1005 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7896 1.0647 -2.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5669 -1.2471 3.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1020 -2.2431 3.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9663 -0.5214 2.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0722 -2.3039 0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9764 -2.3786 1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3607 -2.9629 0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8332 -3.7239 1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4570 -0.9723 -0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2816 0.8830 1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7389 0.9840 1.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9973 2.5144 -0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6803 2.1363 -0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3971 2.9033 0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8507 0.2534 1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1880 -1.6294 0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7688 0.7131 1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1101 -0.2341 0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2371 1.6555 -1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6522 0.8088 -1.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7066 2.9533 0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1679 3.0718 -1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3616 2.1544 -1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5880 1.3876 -1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4795 -0.3746 1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1251 0.8189 2.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8942 1.5921 1.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7089 -1.1077 -2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3375 -4.2800 -2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3452 -2.4644 -3.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3661 -4.2304 -2.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5923 -5.3770 -3.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3404 -5.4973 -1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6552 -1.2100 -0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
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87167 1 0
M END
PDB for NP0006528 (Largamide F)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 2.665 -1.378 2.631 0.00 0.00 C+0 HETATM 2 C UNK 0 2.955 -1.754 1.224 0.00 0.00 C+0 HETATM 3 C UNK 0 4.102 -2.743 1.172 0.00 0.00 C+0 HETATM 4 C UNK 0 3.307 -0.576 0.323 0.00 0.00 C+0 HETATM 5 N UNK 0 4.455 0.131 0.752 0.00 0.00 N+0 HETATM 6 C UNK 0 5.798 -0.002 0.357 0.00 0.00 C+0 HETATM 7 O UNK 0 6.037 -0.879 -0.496 0.00 0.00 O+0 HETATM 8 C UNK 0 6.900 0.807 0.883 0.00 0.00 C+0 HETATM 9 C UNK 0 6.962 2.189 0.269 0.00 0.00 C+0 HETATM 10 N UNK 0 8.189 0.221 0.748 0.00 0.00 N+0 HETATM 11 C UNK 0 8.794 -0.409 -0.344 0.00 0.00 C+0 HETATM 12 O UNK 0 8.272 -0.561 -1.466 0.00 0.00 O+0 HETATM 13 C UNK 0 10.197 -0.944 -0.119 0.00 0.00 C+0 HETATM 14 C UNK 0 11.113 0.199 0.235 0.00 0.00 C+0 HETATM 15 C UNK 0 11.218 1.236 -0.866 0.00 0.00 C+0 HETATM 16 C UNK 0 12.110 2.376 -0.441 0.00 0.00 C+0 HETATM 17 C UNK 0 13.480 1.923 -0.076 0.00 0.00 C+0 HETATM 18 C UNK 0 14.519 1.860 -0.952 0.00 0.00 C+0 HETATM 19 C UNK 0 15.786 1.428 -0.548 0.00 0.00 C+0 HETATM 20 C UNK 0 16.034 1.043 0.769 0.00 0.00 C+0 HETATM 21 O UNK 0 17.314 0.622 1.108 0.00 0.00 O+0 HETATM 22 C UNK 0 14.985 1.106 1.653 0.00 0.00 C+0 HETATM 23 C UNK 0 13.743 1.532 1.250 0.00 0.00 C+0 HETATM 24 N UNK 0 10.627 -1.628 -1.313 0.00 0.00 N+0 HETATM 25 C UNK 0 10.933 -3.009 -1.241 0.00 0.00 C+0 HETATM 26 O UNK 0 10.809 -3.587 -0.124 0.00 0.00 O+0 HETATM 27 C UNK 0 11.388 -3.755 -2.446 0.00 0.00 C+0 HETATM 28 O UNK 0 11.448 -2.892 -3.518 0.00 0.00 O+0 HETATM 29 C UNK 0 10.303 -4.787 -2.731 0.00 0.00 C+0 HETATM 30 O UNK 0 10.187 -5.698 -1.667 0.00 0.00 O+0 HETATM 31 C UNK 0 2.126 0.303 0.323 0.00 0.00 C+0 HETATM 32 O UNK 0 2.268 1.520 0.568 0.00 0.00 O+0 HETATM 33 N UNK 0 0.851 -0.211 0.060 0.00 0.00 N+0 HETATM 34 C UNK 0 -0.353 0.658 0.072 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.045 0.426 1.389 0.00 0.00 C+0 HETATM 36 O UNK 0 -1.292 -0.826 1.573 0.00 0.00 O+0 HETATM 37 N UNK 0 -1.424 1.302 2.361 0.00 0.00 N+0 HETATM 38 C UNK 0 -2.401 2.422 2.325 0.00 0.00 C+0 HETATM 39 C UNK 0 -2.016 3.260 1.189 0.00 0.00 C+0 HETATM 40 C UNK 0 -2.766 4.497 0.914 0.00 0.00 C+0 HETATM 41 C UNK 0 -3.695 4.651 -0.079 0.00 0.00 C+0 HETATM 42 C UNK 0 -4.382 5.834 -0.277 0.00 0.00 C+0 HETATM 43 C UNK 0 -4.161 6.930 0.526 0.00 0.00 C+0 HETATM 44 O UNK 0 -4.862 8.117 0.314 0.00 0.00 O+0 HETATM 45 C UNK 0 -3.230 6.806 1.537 0.00 0.00 C+0 HETATM 46 C UNK 0 -2.562 5.637 1.721 0.00 0.00 C+0 HETATM 47 C UNK 0 -3.744 1.929 2.549 0.00 0.00 C+0 HETATM 48 O UNK 0 -3.730 0.668 3.006 0.00 0.00 O+0 HETATM 49 N UNK 0 -5.037 2.392 2.432 0.00 0.00 N+0 HETATM 50 C UNK 0 -5.934 2.545 1.371 0.00 0.00 C+0 HETATM 51 C UNK 0 -5.743 1.865 0.076 0.00 0.00 C+0 HETATM 52 C UNK 0 -6.605 2.624 -0.951 0.00 0.00 C+0 HETATM 53 C UNK 0 -8.040 2.531 -0.469 0.00 0.00 C+0 HETATM 54 O UNK 0 -8.830 2.173 -1.491 0.00 0.00 O+0 HETATM 55 N UNK 0 -8.088 1.616 0.723 0.00 0.00 N+0 HETATM 56 C UNK 0 -7.349 2.072 1.840 0.00 0.00 C+0 HETATM 57 O UNK 0 -7.473 2.212 3.056 0.00 0.00 O+0 HETATM 58 C UNK 0 -8.863 0.431 0.513 0.00 0.00 C+0 HETATM 59 C UNK 0 -10.262 0.737 1.098 0.00 0.00 C+0 HETATM 60 C UNK 0 -11.189 -0.421 1.003 0.00 0.00 C+0 HETATM 61 O UNK 0 -10.741 1.827 0.375 0.00 0.00 O+0 HETATM 62 C UNK 0 -9.022 -0.075 -0.846 0.00 0.00 C+0 HETATM 63 O UNK 0 -10.185 0.049 -1.399 0.00 0.00 O+0 HETATM 64 N UNK 0 -8.077 -0.696 -1.666 0.00 0.00 N+0 HETATM 65 C UNK 0 -8.191 -0.499 -3.118 0.00 0.00 C+0 HETATM 66 C UNK 0 -6.988 -1.558 -1.223 0.00 0.00 C+0 HETATM 67 C UNK 0 -7.462 -2.964 -1.590 0.00 0.00 C+0 HETATM 68 C UNK 0 -8.715 -3.365 -0.969 0.00 0.00 C+0 HETATM 69 C UNK 0 -8.777 -3.970 0.264 0.00 0.00 C+0 HETATM 70 C UNK 0 -9.992 -4.361 0.809 0.00 0.00 C+0 HETATM 71 C UNK 0 -11.180 -4.159 0.143 0.00 0.00 C+0 HETATM 72 O UNK 0 -12.389 -4.552 0.695 0.00 0.00 O+0 HETATM 73 C UNK 0 -11.150 -3.555 -1.093 0.00 0.00 C+0 HETATM 74 Br UNK 0 -12.777 -3.259 -2.035 0.00 0.00 Br+0 HETATM 75 C UNK 0 -9.921 -3.176 -1.613 0.00 0.00 C+0 HETATM 76 C UNK 0 -5.704 -1.243 -1.913 0.00 0.00 C+0 HETATM 77 O UNK 0 -5.816 -0.299 -2.796 0.00 0.00 O+0 HETATM 78 N UNK 0 -4.448 -1.796 -1.752 0.00 0.00 N+0 HETATM 79 C UNK 0 -3.512 -1.863 -0.680 0.00 0.00 C+0 HETATM 80 C UNK 0 -3.725 -2.988 0.293 0.00 0.00 C+0 HETATM 81 C UNK 0 -3.691 -4.357 -0.304 0.00 0.00 C+0 HETATM 82 C UNK 0 -4.835 -2.750 1.284 0.00 0.00 C+0 HETATM 83 C UNK 0 -2.123 -2.031 -1.185 0.00 0.00 C+0 HETATM 84 O UNK 0 -1.833 -3.227 -1.541 0.00 0.00 O+0 HETATM 85 O UNK 0 -1.154 -1.100 -1.310 0.00 0.00 O+0 HETATM 86 C UNK 0 -1.180 0.276 -1.101 0.00 0.00 C+0 HETATM 87 C UNK 0 -0.790 1.065 -2.355 0.00 0.00 C+0 HETATM 88 H UNK 0 3.567 -1.247 3.261 0.00 0.00 H+0 HETATM 89 H UNK 0 2.102 -2.243 3.092 0.00 0.00 H+0 HETATM 90 H UNK 0 1.966 -0.521 2.670 0.00 0.00 H+0 HETATM 91 H UNK 0 2.072 -2.304 0.818 0.00 0.00 H+0 HETATM 92 H UNK 0 4.976 -2.379 1.750 0.00 0.00 H+0 HETATM 93 H UNK 0 4.361 -2.963 0.101 0.00 0.00 H+0 HETATM 94 H UNK 0 3.833 -3.724 1.609 0.00 0.00 H+0 HETATM 95 H UNK 0 3.457 -0.972 -0.700 0.00 0.00 H+0 HETATM 96 H UNK 0 4.282 0.883 1.495 0.00 0.00 H+0 HETATM 97 H UNK 0 6.739 0.984 1.994 0.00 0.00 H+0 HETATM 98 H UNK 0 5.997 2.514 -0.136 0.00 0.00 H+0 HETATM 99 H UNK 0 7.680 2.136 -0.573 0.00 0.00 H+0 HETATM 100 H UNK 0 7.397 2.903 0.996 0.00 0.00 H+0 HETATM 101 H UNK 0 8.851 0.253 1.631 0.00 0.00 H+0 HETATM 102 H UNK 0 10.188 -1.629 0.746 0.00 0.00 H+0 HETATM 103 H UNK 0 10.769 0.713 1.142 0.00 0.00 H+0 HETATM 104 H UNK 0 12.110 -0.234 0.442 0.00 0.00 H+0 HETATM 105 H UNK 0 10.237 1.656 -1.127 0.00 0.00 H+0 HETATM 106 H UNK 0 11.652 0.809 -1.806 0.00 0.00 H+0 HETATM 107 H UNK 0 11.707 2.953 0.409 0.00 0.00 H+0 HETATM 108 H UNK 0 12.168 3.072 -1.329 0.00 0.00 H+0 HETATM 109 H UNK 0 14.362 2.154 -1.980 0.00 0.00 H+0 HETATM 110 H UNK 0 16.588 1.388 -1.254 0.00 0.00 H+0 HETATM 111 H UNK 0 17.480 -0.375 1.001 0.00 0.00 H+0 HETATM 112 H UNK 0 15.125 0.819 2.675 0.00 0.00 H+0 HETATM 113 H UNK 0 12.894 1.592 1.923 0.00 0.00 H+0 HETATM 114 H UNK 0 10.709 -1.108 -2.200 0.00 0.00 H+0 HETATM 115 H UNK 0 12.338 -4.280 -2.227 0.00 0.00 H+0 HETATM 116 H UNK 0 12.345 -2.464 -3.578 0.00 0.00 H+0 HETATM 117 H UNK 0 9.366 -4.230 -2.916 0.00 0.00 H+0 HETATM 118 H UNK 0 10.592 -5.377 -3.625 0.00 0.00 H+0 HETATM 119 H UNK 0 9.340 -5.497 -1.183 0.00 0.00 H+0 HETATM 120 H UNK 0 0.655 -1.210 -0.155 0.00 0.00 H+0 HETATM 121 H UNK 0 0.033 1.664 -0.015 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.956 1.174 3.331 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.109 3.069 3.252 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.940 3.614 1.285 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.065 2.648 0.215 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.878 3.817 -0.756 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.127 5.934 -1.080 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.744 8.937 0.856 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.066 7.674 2.159 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.828 5.526 2.505 0.00 0.00 H+0 HETATM 131 H UNK 0 -5.524 2.710 3.400 0.00 0.00 H+0 HETATM 132 H UNK 0 -6.057 3.654 1.175 0.00 0.00 H+0 HETATM 133 H UNK 0 -4.724 1.703 -0.264 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.170 0.820 0.194 0.00 0.00 H+0 HETATM 135 H UNK 0 -6.248 3.687 -0.903 0.00 0.00 H+0 HETATM 136 H UNK 0 -6.454 2.180 -1.931 0.00 0.00 H+0 HETATM 137 H UNK 0 -8.394 3.565 -0.162 0.00 0.00 H+0 HETATM 138 H UNK 0 -8.584 2.537 -2.359 0.00 0.00 H+0 HETATM 139 H UNK 0 -8.556 -0.482 1.082 0.00 0.00 H+0 HETATM 140 H UNK 0 -10.086 1.076 2.138 0.00 0.00 H+0 HETATM 141 H UNK 0 -11.922 -0.210 0.178 0.00 0.00 H+0 HETATM 142 H UNK 0 -11.814 -0.478 1.920 0.00 0.00 H+0 HETATM 143 H UNK 0 -10.708 -1.358 0.738 0.00 0.00 H+0 HETATM 144 H UNK 0 -10.658 2.683 0.837 0.00 0.00 H+0 HETATM 145 H UNK 0 -7.841 0.501 -3.392 0.00 0.00 H+0 HETATM 146 H UNK 0 -7.697 -1.261 -3.708 0.00 0.00 H+0 HETATM 147 H UNK 0 -9.299 -0.576 -3.364 0.00 0.00 H+0 HETATM 148 H UNK 0 -6.970 -1.484 -0.146 0.00 0.00 H+0 HETATM 149 H UNK 0 -7.535 -3.079 -2.693 0.00 0.00 H+0 HETATM 150 H UNK 0 -6.641 -3.662 -1.258 0.00 0.00 H+0 HETATM 151 H UNK 0 -7.894 -4.171 0.861 0.00 0.00 H+0 HETATM 152 H UNK 0 -10.029 -4.841 1.782 0.00 0.00 H+0 HETATM 153 H UNK 0 -12.453 -4.992 1.595 0.00 0.00 H+0 HETATM 154 H UNK 0 -9.995 -2.709 -2.606 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.068 -2.293 -2.641 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.474 -0.937 -0.054 0.00 0.00 H+0 HETATM 157 H UNK 0 -2.793 -2.961 0.950 0.00 0.00 H+0 HETATM 158 H UNK 0 -4.510 -4.955 0.184 0.00 0.00 H+0 HETATM 159 H UNK 0 -2.760 -4.918 -0.143 0.00 0.00 H+0 HETATM 160 H UNK 0 -3.928 -4.329 -1.392 0.00 0.00 H+0 HETATM 161 H UNK 0 -4.585 -3.116 2.292 0.00 0.00 H+0 HETATM 162 H UNK 0 -5.720 -3.283 0.894 0.00 0.00 H+0 HETATM 163 H UNK 0 -5.060 -1.663 1.397 0.00 0.00 H+0 HETATM 164 H UNK 0 -2.262 0.558 -0.932 0.00 0.00 H+0 HETATM 165 H UNK 0 -0.727 2.133 -2.054 0.00 0.00 H+0 HETATM 166 H UNK 0 0.149 0.690 -2.801 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.657 0.988 -3.045 0.00 0.00 H+0 CONECT 1 2 88 89 90 CONECT 2 1 3 4 91 CONECT 3 2 92 93 94 CONECT 4 2 5 31 95 CONECT 5 4 6 96 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 10 97 CONECT 9 8 98 99 100 CONECT 10 8 11 101 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 24 102 CONECT 14 13 15 103 104 CONECT 15 14 16 105 106 CONECT 16 15 17 107 108 CONECT 17 16 18 23 CONECT 18 17 19 109 CONECT 19 18 20 110 CONECT 20 19 21 22 CONECT 21 20 111 CONECT 22 20 23 112 CONECT 23 22 17 113 CONECT 24 13 25 114 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 29 115 CONECT 28 27 116 CONECT 29 27 30 117 118 CONECT 30 29 119 CONECT 31 4 32 33 CONECT 32 31 CONECT 33 31 34 120 CONECT 34 33 35 86 121 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 122 CONECT 38 37 39 47 123 CONECT 39 38 40 124 125 CONECT 40 39 41 46 CONECT 41 40 42 126 CONECT 42 41 43 127 CONECT 43 42 44 45 CONECT 44 43 128 CONECT 45 43 46 129 CONECT 46 45 40 130 CONECT 47 38 48 49 CONECT 48 47 CONECT 49 47 50 131 CONECT 50 49 51 56 132 CONECT 51 50 52 133 134 CONECT 52 51 53 135 136 CONECT 53 52 54 55 137 CONECT 54 53 138 CONECT 55 53 56 58 CONECT 56 55 57 50 CONECT 57 56 CONECT 58 55 59 62 139 CONECT 59 58 60 61 140 CONECT 60 59 141 142 143 CONECT 61 59 144 CONECT 62 58 63 64 CONECT 63 62 CONECT 64 62 65 66 CONECT 65 64 145 146 147 CONECT 66 64 67 76 148 CONECT 67 66 68 149 150 CONECT 68 67 69 75 CONECT 69 68 70 151 CONECT 70 69 71 152 CONECT 71 70 72 73 CONECT 72 71 153 CONECT 73 71 74 75 CONECT 74 73 CONECT 75 73 68 154 CONECT 76 66 77 78 CONECT 77 76 CONECT 78 76 79 155 CONECT 79 78 80 83 156 CONECT 80 79 81 82 157 CONECT 81 80 158 159 160 CONECT 82 80 161 162 163 CONECT 83 79 84 85 CONECT 84 83 CONECT 85 83 86 CONECT 86 85 87 34 164 CONECT 87 86 165 166 167 CONECT 88 1 CONECT 89 1 CONECT 90 1 CONECT 91 2 CONECT 92 3 CONECT 93 3 CONECT 94 3 CONECT 95 4 CONECT 96 5 CONECT 97 8 CONECT 98 9 CONECT 99 9 CONECT 100 9 CONECT 101 10 CONECT 102 13 CONECT 103 14 CONECT 104 14 CONECT 105 15 CONECT 106 15 CONECT 107 16 CONECT 108 16 CONECT 109 18 CONECT 110 19 CONECT 111 21 CONECT 112 22 CONECT 113 23 CONECT 114 24 CONECT 115 27 CONECT 116 28 CONECT 117 29 CONECT 118 29 CONECT 119 30 CONECT 120 33 CONECT 121 34 CONECT 122 37 CONECT 123 38 CONECT 124 39 CONECT 125 39 CONECT 126 41 CONECT 127 42 CONECT 128 44 CONECT 129 45 CONECT 130 46 CONECT 131 49 CONECT 132 50 CONECT 133 51 CONECT 134 51 CONECT 135 52 CONECT 136 52 CONECT 137 53 CONECT 138 54 CONECT 139 58 CONECT 140 59 CONECT 141 60 CONECT 142 60 CONECT 143 60 CONECT 144 61 CONECT 145 65 CONECT 146 65 CONECT 147 65 CONECT 148 66 CONECT 149 67 CONECT 150 67 CONECT 151 69 CONECT 152 70 CONECT 153 72 CONECT 154 75 CONECT 155 78 CONECT 156 79 CONECT 157 80 CONECT 158 81 CONECT 159 81 CONECT 160 81 CONECT 161 82 CONECT 162 82 CONECT 163 82 CONECT 164 86 CONECT 165 87 CONECT 166 87 CONECT 167 87 MASTER 0 0 0 0 0 0 0 0 167 0 342 0 END SMILES for NP0006528 (Largamide F)[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])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 NP0006528 (Largamide F)InChI=1S/C59H80BrN9O18/c1-28(2)46(65-50(77)30(5)61-51(78)39(62-54(81)44(75)27-70)11-9-10-33-12-17-36(72)18-13-33)55(82)67-48-32(7)87-59(86)47(29(3)4)66-53(80)42(26-35-16-22-43(74)38(60)24-35)68(8)58(85)49(31(6)71)69-45(76)23-21-40(57(69)84)63-52(79)41(64-56(48)83)25-34-14-19-37(73)20-15-34/h12-20,22,24,28-32,39-42,44-49,70-76H,9-11,21,23,25-27H2,1-8H3,(H,61,78)(H,62,81)(H,63,79)(H,64,83)(H,65,77)(H,66,80)(H,67,82)/t30-,31-,32+,39-,40-,41-,42-,44+,45+,46-,47-,48-,49-/m0/s1 3D Structure for NP0006528 (Largamide F) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C59H80BrN9O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1283.2380 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1281.48047 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-[(4-hydroxyphenyl)methyl]-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-[(4-hydroxyphenyl)methyl]-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](CC3=CC=C(O)C=C3)NC1=O)C2=O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C59H80BrN9O18/c1-28(2)46(65-50(77)30(5)61-51(78)39(62-54(81)44(75)27-70)11-9-10-33-12-17-36(72)18-13-33)55(82)67-48-32(7)87-59(86)47(29(3)4)66-53(80)42(26-35-16-22-43(74)38(60)24-35)68(8)58(85)49(31(6)71)69-45(76)23-21-40(57(69)84)63-52(79)41(64-56(48)83)25-34-14-19-37(73)20-15-34/h12-20,22,24,28-32,39-42,44-49,70-76H,9-11,21,23,25-27H2,1-8H3,(H,61,78)(H,62,81)(H,63,79)(H,64,83)(H,65,77)(H,66,80)(H,67,82)/t30-,31-,32+,39-,40-,41-,42-,44+,45+,46-,47-,48-,49-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MZYZCUCXNWCJKE-XBFYRACCSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA012844 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78440321 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139586661 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
