Showing NP-Card for Lichenysin-G6a (NP0001711)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-09-28 22:17:12 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:45:07 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0001711 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Lichenysin-G6a | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Lichenysin-G6a is found in Bacillus licheniformis. Based on a literature review very few articles have been published on 2-[3-(butan-2-yl)-5,8,11,14,17,20,23-heptahydroxy-21-[2-(C-hydroxycarbonimidoyl)ethyl]-6,15,18-tris(2-methylpropyl)-25-(9-methylundecyl)-2-oxo-12-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl]acetic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0001711 (Lichenysin-G6a)
Mrv1652307012117053D
167167 0 0 0 0 999 V2000
12.5557 0.2925 2.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1089 0.0663 1.5372 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4781 1.3054 0.9288 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4941 2.4537 0.9164 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2861 1.6904 1.7405 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2560 0.6137 1.7891 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7741 0.2653 0.4132 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1709 1.4639 -0.2381 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6375 1.1637 -1.6276 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5576 0.1000 -1.6068 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3863 0.5272 -0.7503 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2934 -0.5163 -0.7207 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1522 -0.0691 0.1538 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5086 1.2271 -0.3013 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8029 1.1652 -1.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2106 0.4138 -2.5001 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6193 1.9630 -1.8260 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1822 2.9699 -0.8410 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2211 4.1573 -1.6256 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0182 4.6079 -2.4132 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6995 5.7950 -3.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6925 6.3689 -4.0358 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4619 6.2675 -3.1904 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7944 2.4184 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8572 1.1058 0.0395 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6208 2.9832 1.0421 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8771 3.7495 0.9914 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7217 5.0566 1.6814 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9390 5.8656 1.7807 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6528 6.3405 0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7128 7.1035 2.6879 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4498 3.7632 -0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2533 4.6934 -1.2216 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2841 2.7278 -0.8362 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2446 1.9412 -0.1077 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6053 2.5686 -0.0881 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2193 2.7918 -1.4451 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4094 1.5276 -2.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6309 3.3488 -1.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2145 0.5111 -0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1953 0.2050 -1.2167 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1048 -0.5125 -0.2162 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7346 -0.8942 1.0163 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1854 -0.3463 2.2680 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9998 -0.9044 3.4406 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7520 -0.4694 2.5499 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0930 -2.3239 1.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2125 -2.7138 0.5619 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3919 -3.3654 1.7580 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0183 -3.7986 1.5392 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9444 -5.2588 1.9443 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2962 -5.3490 3.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4612 -4.3286 4.0957 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4633 -6.5773 4.0206 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5784 -3.5865 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5643 -3.7072 -0.6931 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3429 -3.2907 -0.3933 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0942 -4.0007 -0.4496 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2137 -5.4554 -0.8720 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8234 -5.6120 -2.2536 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0565 -4.9486 -3.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0199 -7.0918 -2.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2471 -3.8546 0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8079 -3.7352 1.8822 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1685 -3.8375 0.7677 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0156 -3.0250 -0.0921 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6547 -3.9840 -1.0637 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5736 -3.2708 -2.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4113 -5.1092 -0.3966 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9774 -5.9770 -1.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0260 -2.2817 0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5561 -3.0751 1.5899 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2375 -0.9985 0.5308 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6685 0.2710 3.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9916 1.3092 3.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2888 -0.4882 3.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0167 -0.1783 0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4505 -0.8063 1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2312 1.1291 -0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4830 1.9825 0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1930 3.1517 0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4666 3.0211 1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8509 2.6224 1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6220 1.9826 2.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3942 0.9956 2.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6845 -0.2958 2.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6599 -0.1303 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0670 -0.6006 0.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9974 2.2067 -0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4073 1.9578 0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4564 0.8028 -2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2365 2.0860 -2.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1917 0.0099 -2.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9477 -0.8831 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7044 0.8262 0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9630 1.4383 -1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7489 -1.3986 -0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0398 -0.7717 -1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6865 0.2698 1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3048 2.0239 -0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8276 1.5240 0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1266 1.7749 -2.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1538 3.2416 -0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5334 5.0265 -1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9445 3.8458 -2.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3557 3.7401 -3.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8018 4.8001 -1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3365 5.7894 -4.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7941 7.4021 -4.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3379 2.8483 2.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6437 3.2094 1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4193 4.7905 2.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8252 5.6306 1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7489 5.3052 2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4343 7.1418 0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0615 6.9194 -0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3112 5.6085 0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6810 7.5352 3.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1744 7.8842 2.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1869 6.7813 3.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2297 2.4550 -1.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9112 1.9558 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5864 3.5571 0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3516 1.9747 0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7039 3.5819 -2.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4148 1.1523 -2.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9807 1.7206 -3.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0425 0.7879 -1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6152 4.1199 -0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3311 2.5297 -0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9414 3.8689 -2.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3928 -1.1390 -1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7721 -0.3687 0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4296 0.7713 2.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9198 -0.2022 4.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5778 -1.8611 3.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0768 -0.9508 3.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6071 -1.1385 3.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2833 0.5015 2.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1481 -0.9463 1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9647 -3.9104 2.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4309 -3.2651 2.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5785 -5.9043 1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8500 -5.5376 1.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4212 -6.8648 4.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2651 -2.3224 -0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4369 -3.5690 -1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2293 -5.9634 -0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9437 -5.9285 -0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8464 -5.1760 -2.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0726 -4.5676 -3.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6967 -4.1839 -3.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8800 -5.7292 -4.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1852 -7.6671 -2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9801 -7.2692 -3.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9980 -7.4104 -2.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6999 -4.4602 1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4192 -2.3161 -0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8463 -4.4944 -1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1248 -2.3069 -2.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5554 -3.1754 -1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6606 -3.9166 -2.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2465 -4.7729 0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7412 -5.7546 0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1758 -6.0698 -2.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1534 -6.9827 -1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8906 -5.4944 -1.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
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2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
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6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
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15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
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21 22 1 0 0 0 0
21 23 2 0 0 0 0
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27 32 1 0 0 0 0
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70167 1 0 0 0 0
M END
3D MOL for NP0001711 (Lichenysin-G6a)
RDKit 3D
167167 0 0 0 0 0 0 0 0999 V2000
12.5557 0.2925 2.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1089 0.0663 1.5372 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4781 1.3054 0.9288 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4941 2.4537 0.9164 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2861 1.6904 1.7405 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2560 0.6137 1.7891 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7741 0.2653 0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1709 1.4639 -0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6375 1.1637 -1.6276 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5576 0.1000 -1.6068 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3863 0.5272 -0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2934 -0.5163 -0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1522 -0.0691 0.1538 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5086 1.2271 -0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8029 1.1652 -1.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2106 0.4138 -2.5001 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6193 1.9630 -1.8260 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1822 2.9699 -0.8410 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2211 4.1573 -1.6256 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0182 4.6079 -2.4132 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6995 5.7950 -3.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6925 6.3689 -4.0358 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4619 6.2675 -3.1904 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7944 2.4184 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8572 1.1058 0.0395 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6208 2.9832 1.0421 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8771 3.7495 0.9914 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7217 5.0566 1.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9390 5.8656 1.7807 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6528 6.3405 0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7128 7.1035 2.6879 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4498 3.7632 -0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2533 4.6934 -1.2216 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2841 2.7278 -0.8362 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2446 1.9412 -0.1077 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6053 2.5686 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2193 2.7918 -1.4451 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4094 1.5276 -2.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6309 3.3488 -1.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2145 0.5111 -0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
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6 7 1 0
7 8 1 0
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9 10 1 0
10 11 1 0
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12 13 1 0
13 14 1 0
14 15 1 0
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70165 1 0
70166 1 0
70167 1 0
M END
3D SDF for NP0001711 (Lichenysin-G6a)
Mrv1652307012117053D
167167 0 0 0 0 999 V2000
12.5557 0.2925 2.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1089 0.0663 1.5372 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4781 1.3054 0.9288 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4941 2.4537 0.9164 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2861 1.6904 1.7405 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2560 0.6137 1.7891 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7741 0.2653 0.4132 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1709 1.4639 -0.2381 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6375 1.1637 -1.6276 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5576 0.1000 -1.6068 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3863 0.5272 -0.7503 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2934 -0.5163 -0.7207 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1522 -0.0691 0.1538 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5086 1.2271 -0.3013 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8029 1.1652 -1.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2106 0.4138 -2.5001 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6193 1.9630 -1.8260 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1822 2.9699 -0.8410 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2211 4.1573 -1.6256 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0182 4.6079 -2.4132 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6995 5.7950 -3.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6925 6.3689 -4.0358 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.1685 -3.8375 0.7677 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0156 -3.0250 -0.0921 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6547 -3.9840 -1.0637 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5736 -3.2708 -2.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4113 -5.1092 -0.3966 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9774 -5.9770 -1.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0260 -2.2817 0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5561 -3.0751 1.5899 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2375 -0.9985 0.5308 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6685 0.2710 3.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9916 1.3092 3.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2888 -0.4882 3.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.4830 1.9825 0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1930 3.1517 0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4666 3.0211 1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8509 2.6224 1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6220 1.9826 2.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3942 0.9956 2.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6845 -0.2958 2.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6599 -0.1303 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0670 -0.6006 0.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9974 2.2067 -0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4073 1.9578 0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4564 0.8028 -2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2365 2.0860 -2.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1917 0.0099 -2.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9477 -0.8831 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7044 0.8262 0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9630 1.4383 -1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7489 -1.3986 -0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0398 -0.7717 -1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6865 0.2698 1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3048 2.0239 -0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8276 1.5240 0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1266 1.7749 -2.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1538 3.2416 -0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5334 5.0265 -1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3557 3.7401 -3.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8018 4.8001 -1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3365 5.7894 -4.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7941 7.4021 -4.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.7039 3.5819 -2.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4148 1.1523 -2.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9807 1.7206 -3.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.6152 4.1199 -0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.4296 0.7713 2.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9198 -0.2022 4.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5778 -1.8611 3.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2833 0.5015 2.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5785 -5.9043 1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4369 -3.5690 -1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.1248 -2.3069 -2.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5554 -3.1754 -1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6606 -3.9166 -2.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2465 -4.7729 0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7412 -5.7546 0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1758 -6.0698 -2.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1534 -6.9827 -1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8906 -5.4944 -1.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
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19 20 1 0 0 0 0
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21 22 1 0 0 0 0
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27 32 1 0 0 0 0
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44 46 1 0 0 0 0
43 47 1 0 0 0 0
47 48 2 0 0 0 0
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50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
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50 55 1 0 0 0 0
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55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
58 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
66 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 13 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
2 77 1 0 0 0 0
2 78 1 0 0 0 0
3 79 1 6 0 0 0
4 80 1 0 0 0 0
4 81 1 0 0 0 0
4 82 1 0 0 0 0
5 83 1 0 0 0 0
5 84 1 0 0 0 0
6 85 1 0 0 0 0
6 86 1 0 0 0 0
7 87 1 0 0 0 0
7 88 1 0 0 0 0
8 89 1 0 0 0 0
8 90 1 0 0 0 0
9 91 1 0 0 0 0
9 92 1 0 0 0 0
10 93 1 0 0 0 0
10 94 1 0 0 0 0
11 95 1 0 0 0 0
11 96 1 0 0 0 0
12 97 1 0 0 0 0
12 98 1 0 0 0 0
13 99 1 1 0 0 0
14100 1 0 0 0 0
14101 1 0 0 0 0
17102 1 0 0 0 0
18103 1 1 0 0 0
19104 1 0 0 0 0
19105 1 0 0 0 0
20106 1 0 0 0 0
20107 1 0 0 0 0
22108 1 0 0 0 0
22109 1 0 0 0 0
26110 1 0 0 0 0
27111 1 1 0 0 0
28112 1 0 0 0 0
28113 1 0 0 0 0
29114 1 1 0 0 0
30115 1 0 0 0 0
30116 1 0 0 0 0
30117 1 0 0 0 0
31118 1 0 0 0 0
31119 1 0 0 0 0
31120 1 0 0 0 0
34121 1 0 0 0 0
35122 1 1 0 0 0
36123 1 0 0 0 0
36124 1 0 0 0 0
37125 1 6 0 0 0
38126 1 0 0 0 0
38127 1 0 0 0 0
38128 1 0 0 0 0
39129 1 0 0 0 0
39130 1 0 0 0 0
39131 1 0 0 0 0
42132 1 0 0 0 0
43133 1 6 0 0 0
44134 1 6 0 0 0
45135 1 0 0 0 0
45136 1 0 0 0 0
45137 1 0 0 0 0
46138 1 0 0 0 0
46139 1 0 0 0 0
46140 1 0 0 0 0
49141 1 0 0 0 0
50142 1 1 0 0 0
51143 1 0 0 0 0
51144 1 0 0 0 0
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57146 1 0 0 0 0
58147 1 6 0 0 0
59148 1 0 0 0 0
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60150 1 1 0 0 0
61151 1 0 0 0 0
61152 1 0 0 0 0
61153 1 0 0 0 0
62154 1 0 0 0 0
62155 1 0 0 0 0
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65157 1 0 0 0 0
66158 1 6 0 0 0
67159 1 6 0 0 0
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68161 1 0 0 0 0
68162 1 0 0 0 0
69163 1 0 0 0 0
69164 1 0 0 0 0
70165 1 0 0 0 0
70166 1 0 0 0 0
70167 1 0 0 0 0
M END
> <DATABASE_ID>
NP0001711
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@@]([H])(OC(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C53H94N8O12/c1-13-34(11)21-19-17-15-16-18-20-22-36-28-43(63)55-37(23-24-42(54)62)47(66)56-38(25-30(3)4)48(67)57-39(26-31(5)6)50(69)60-45(33(9)10)52(71)59-41(29-44(64)65)49(68)58-40(27-32(7)8)51(70)61-46(35(12)14-2)53(72)73-36/h30-41,45-46H,13-29H2,1-12H3,(H2,54,62)(H,55,63)(H,56,66)(H,57,67)(H,58,68)(H,59,71)(H,60,69)(H,61,70)(H,64,65)/t34-,35-,36-,37-,38-,39-,40+,41-,45+,46+/m0/s1
> <INCHI_KEY>
DQXBJVHTOJOVNL-UHFFFAOYSA-N
> <FORMULA>
C53H94N8O12
> <MOLECULAR_WEIGHT>
1035.379
> <EXACT_MASS>
1034.699120499
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
167
> <JCHEM_AVERAGE_POLARIZABILITY>
116.34837988003585
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(3R,6R,9S,12R,15S,18S,21S,25S)-3-[(2S)-butan-2-yl]-21-(2-carbamoylethyl)-6,15,18-tris(2-methylpropyl)-25-[(9S)-9-methylundecyl]-2,5,8,11,14,17,20,23-octaoxo-12-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-9-yl]acetic acid
> <ALOGPS_LOGP>
3.33
> <JCHEM_LOGP>
5.512475968333337
> <ALOGPS_LOGS>
-5.18
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.502745836993377
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.194620478775342
> <JCHEM_POLAR_SURFACE_AREA>
310.38999999999993
> <JCHEM_REFRACTIVITY>
273.7963000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.86e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(3R,6R,9S,12R,15S,18S,21S,25S)-3-[(2S)-butan-2-yl]-21-(2-carbamoylethyl)-12-isopropyl-6,15,18-tris(2-methylpropyl)-25-[(9S)-9-methylundecyl]-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-9-yl]acetic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0001711 (Lichenysin-G6a)
RDKit 3D
167167 0 0 0 0 0 0 0 0999 V2000
12.5557 0.2925 2.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1089 0.0663 1.5372 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4781 1.3054 0.9288 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4941 2.4537 0.9164 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2861 1.6904 1.7405 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2560 0.6137 1.7891 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7741 0.2653 0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1709 1.4639 -0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6375 1.1637 -1.6276 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5576 0.1000 -1.6068 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3863 0.5272 -0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2934 -0.5163 -0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1522 -0.0691 0.1538 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5086 1.2271 -0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8029 1.1652 -1.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2106 0.4138 -2.5001 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6193 1.9630 -1.8260 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1822 2.9699 -0.8410 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2211 4.1573 -1.6256 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0182 4.6079 -2.4132 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6995 5.7950 -3.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6925 6.3689 -4.0358 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4619 6.2675 -3.1904 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7944 2.4184 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8572 1.1058 0.0395 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6208 2.9832 1.0421 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8771 3.7495 0.9914 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7217 5.0566 1.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9390 5.8656 1.7807 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6528 6.3405 0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7128 7.1035 2.6879 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4498 3.7632 -0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2533 4.6934 -1.2216 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2841 2.7278 -0.8362 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2446 1.9412 -0.1077 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6053 2.5686 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2193 2.7918 -1.4451 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4094 1.5276 -2.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6309 3.3488 -1.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2145 0.5111 -0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1953 0.2050 -1.2167 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1048 -0.5125 -0.2162 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7346 -0.8942 1.0163 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1854 -0.3463 2.2680 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9998 -0.9044 3.4406 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7520 -0.4694 2.5499 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0930 -2.3239 1.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2125 -2.7138 0.5619 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3919 -3.3654 1.7580 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0183 -3.7986 1.5392 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9444 -5.2588 1.9443 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2962 -5.3490 3.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4612 -4.3286 4.0957 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4633 -6.5773 4.0206 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5784 -3.5865 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5643 -3.7072 -0.6931 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3429 -3.2907 -0.3933 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0942 -4.0007 -0.4496 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2137 -5.4554 -0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8234 -5.6120 -2.2536 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0565 -4.9486 -3.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0199 -7.0918 -2.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2471 -3.8546 0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8079 -3.7352 1.8822 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1685 -3.8375 0.7677 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0156 -3.0250 -0.0921 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6547 -3.9840 -1.0637 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5736 -3.2708 -2.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4113 -5.1092 -0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9774 -5.9770 -1.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0260 -2.2817 0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5561 -3.0751 1.5899 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2375 -0.9985 0.5308 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6685 0.2710 3.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9916 1.3092 3.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2888 -0.4882 3.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0167 -0.1783 0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4505 -0.8063 1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2312 1.1291 -0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4830 1.9825 0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1930 3.1517 0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4666 3.0211 1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8509 2.6224 1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6220 1.9826 2.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3942 0.9956 2.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6845 -0.2958 2.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6599 -0.1303 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0670 -0.6006 0.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9974 2.2067 -0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4073 1.9578 0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4564 0.8028 -2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2365 2.0860 -2.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1917 0.0099 -2.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9477 -0.8831 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7044 0.8262 0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9630 1.4383 -1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7489 -1.3986 -0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0398 -0.7717 -1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6865 0.2698 1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3048 2.0239 -0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8276 1.5240 0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1266 1.7749 -2.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1538 3.2416 -0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5334 5.0265 -1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9445 3.8458 -2.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3557 3.7401 -3.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8018 4.8001 -1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3365 5.7894 -4.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7941 7.4021 -4.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3379 2.8483 2.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6437 3.2094 1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4193 4.7905 2.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8252 5.6306 1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7489 5.3052 2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4343 7.1418 0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0615 6.9194 -0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3112 5.6085 0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6810 7.5352 3.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1744 7.8842 2.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1869 6.7813 3.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2297 2.4550 -1.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9112 1.9558 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5864 3.5571 0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3516 1.9747 0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7039 3.5819 -2.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4148 1.1523 -2.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9807 1.7206 -3.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0425 0.7879 -1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6152 4.1199 -0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3311 2.5297 -0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0001711 (Lichenysin-G6a)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 12.556 0.293 2.945 0.00 0.00 C+0 HETATM 2 C UNK 0 12.109 0.066 1.537 0.00 0.00 C+0 HETATM 3 C UNK 0 11.478 1.305 0.929 0.00 0.00 C+0 HETATM 4 C UNK 0 12.494 2.454 0.916 0.00 0.00 C+0 HETATM 5 C UNK 0 10.286 1.690 1.740 0.00 0.00 C+0 HETATM 6 C UNK 0 9.256 0.614 1.789 0.00 0.00 C+0 HETATM 7 C UNK 0 8.774 0.265 0.413 0.00 0.00 C+0 HETATM 8 C UNK 0 8.171 1.464 -0.238 0.00 0.00 C+0 HETATM 9 C UNK 0 7.638 1.164 -1.628 0.00 0.00 C+0 HETATM 10 C UNK 0 6.558 0.100 -1.607 0.00 0.00 C+0 HETATM 11 C UNK 0 5.386 0.527 -0.750 0.00 0.00 C+0 HETATM 12 C UNK 0 4.293 -0.516 -0.721 0.00 0.00 C+0 HETATM 13 C UNK 0 3.152 -0.069 0.154 0.00 0.00 C+0 HETATM 14 C UNK 0 2.509 1.227 -0.301 0.00 0.00 C+0 HETATM 15 C UNK 0 1.803 1.165 -1.580 0.00 0.00 C+0 HETATM 16 O UNK 0 2.211 0.414 -2.500 0.00 0.00 O+0 HETATM 17 N UNK 0 0.619 1.963 -1.826 0.00 0.00 N+0 HETATM 18 C UNK 0 0.182 2.970 -0.841 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.221 4.157 -1.626 0.00 0.00 C+0 HETATM 20 C UNK 0 1.018 4.608 -2.413 0.00 0.00 C+0 HETATM 21 C UNK 0 0.700 5.795 -3.232 0.00 0.00 C+0 HETATM 22 N UNK 0 1.692 6.369 -4.036 0.00 0.00 N+0 HETATM 23 O UNK 0 -0.462 6.268 -3.190 0.00 0.00 O+0 HETATM 24 C UNK 0 -0.794 2.418 0.115 0.00 0.00 C+0 HETATM 25 O UNK 0 -0.857 1.106 0.040 0.00 0.00 O+0 HETATM 26 N UNK 0 -1.621 2.983 1.042 0.00 0.00 N+0 HETATM 27 C UNK 0 -2.877 3.749 0.991 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.722 5.057 1.681 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.939 5.866 1.781 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.653 6.340 0.569 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.713 7.104 2.688 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.450 3.763 -0.357 0.00 0.00 C+0 HETATM 33 O UNK 0 -3.253 4.693 -1.222 0.00 0.00 O+0 HETATM 34 N UNK 0 -4.284 2.728 -0.836 0.00 0.00 N+0 HETATM 35 C UNK 0 -5.245 1.941 -0.108 0.00 0.00 C+0 HETATM 36 C UNK 0 -6.605 2.569 -0.088 0.00 0.00 C+0 HETATM 37 C UNK 0 -7.219 2.792 -1.445 0.00 0.00 C+0 HETATM 38 C UNK 0 -7.409 1.528 -2.225 0.00 0.00 C+0 HETATM 39 C UNK 0 -8.631 3.349 -1.197 0.00 0.00 C+0 HETATM 40 C UNK 0 -5.215 0.511 -0.502 0.00 0.00 C+0 HETATM 41 O UNK 0 -4.195 0.205 -1.217 0.00 0.00 O+0 HETATM 42 N UNK 0 -6.105 -0.513 -0.216 0.00 0.00 N+0 HETATM 43 C UNK 0 -6.735 -0.894 1.016 0.00 0.00 C+0 HETATM 44 C UNK 0 -6.185 -0.346 2.268 0.00 0.00 C+0 HETATM 45 C UNK 0 -7.000 -0.904 3.441 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.752 -0.469 2.550 0.00 0.00 C+0 HETATM 47 C UNK 0 -7.093 -2.324 1.123 0.00 0.00 C+0 HETATM 48 O UNK 0 -8.213 -2.714 0.562 0.00 0.00 O+0 HETATM 49 N UNK 0 -6.392 -3.365 1.758 0.00 0.00 N+0 HETATM 50 C UNK 0 -5.018 -3.799 1.539 0.00 0.00 C+0 HETATM 51 C UNK 0 -4.944 -5.259 1.944 0.00 0.00 C+0 HETATM 52 C UNK 0 -5.296 -5.349 3.383 0.00 0.00 C+0 HETATM 53 O UNK 0 -5.461 -4.329 4.096 0.00 0.00 O+0 HETATM 54 O UNK 0 -5.463 -6.577 4.021 0.00 0.00 O+0 HETATM 55 C UNK 0 -4.578 -3.587 0.142 0.00 0.00 C+0 HETATM 56 O UNK 0 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HETATM 95 H UNK 0 5.704 0.826 0.265 0.00 0.00 H+0 HETATM 96 H UNK 0 4.963 1.438 -1.266 0.00 0.00 H+0 HETATM 97 H UNK 0 4.749 -1.399 -0.179 0.00 0.00 H+0 HETATM 98 H UNK 0 4.040 -0.772 -1.744 0.00 0.00 H+0 HETATM 99 H UNK 0 3.687 0.270 1.119 0.00 0.00 H+0 HETATM 100 H UNK 0 3.305 2.024 -0.285 0.00 0.00 H+0 HETATM 101 H UNK 0 1.828 1.524 0.536 0.00 0.00 H+0 HETATM 102 H UNK 0 0.127 1.775 -2.717 0.00 0.00 H+0 HETATM 103 H UNK 0 1.154 3.242 -0.331 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.533 5.027 -1.046 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.945 3.846 -2.419 0.00 0.00 H+0 HETATM 106 H UNK 0 1.356 3.740 -3.022 0.00 0.00 H+0 HETATM 107 H UNK 0 1.802 4.800 -1.652 0.00 0.00 H+0 HETATM 108 H UNK 0 2.337 5.789 -4.609 0.00 0.00 H+0 HETATM 109 H UNK 0 1.794 7.402 -4.065 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.338 2.848 2.094 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.644 3.209 1.637 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.419 4.790 2.752 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.825 5.631 1.329 0.00 0.00 H+0 HETATM 114 H UNK 0 -4.749 5.305 2.386 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.434 7.142 0.904 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.061 6.919 -0.152 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.311 5.609 0.070 0.00 0.00 H+0 HETATM 118 H UNK 0 -4.681 7.535 3.004 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.174 7.884 2.117 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.187 6.781 3.599 0.00 0.00 H+0 HETATM 121 H UNK 0 -4.230 2.455 -1.882 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.911 1.956 0.969 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.586 3.557 0.419 0.00 0.00 H+0 HETATM 124 H UNK 0 -7.352 1.975 0.473 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.704 3.582 -2.022 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.415 1.152 -2.529 0.00 0.00 H+0 HETATM 127 H UNK 0 -7.981 1.721 -3.184 0.00 0.00 H+0 HETATM 128 H UNK 0 -8.043 0.788 -1.696 0.00 0.00 H+0 HETATM 129 H UNK 0 -8.615 4.120 -0.390 0.00 0.00 H+0 HETATM 130 H UNK 0 -9.331 2.530 -0.952 0.00 0.00 H+0 HETATM 131 H UNK 0 -8.941 3.869 -2.121 0.00 0.00 H+0 HETATM 132 H UNK 0 -6.393 -1.139 -1.041 0.00 0.00 H+0 HETATM 133 H UNK 0 -7.772 -0.369 0.921 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.430 0.771 2.322 0.00 0.00 H+0 HETATM 135 H UNK 0 -6.920 -0.202 4.305 0.00 0.00 H+0 HETATM 136 H UNK 0 -6.578 -1.861 3.774 0.00 0.00 H+0 HETATM 137 H UNK 0 -8.077 -0.951 3.180 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.607 -1.139 3.443 0.00 0.00 H+0 HETATM 139 H UNK 0 -4.283 0.501 2.881 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.148 -0.946 1.751 0.00 0.00 H+0 HETATM 141 H UNK 0 -6.965 -3.910 2.489 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.431 -3.265 2.301 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.579 -5.904 1.339 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.850 -5.538 1.913 0.00 0.00 H+0 HETATM 145 H UNK 0 -6.421 -6.865 4.175 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.265 -2.322 -0.893 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.437 -3.569 -1.289 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.229 -5.963 -0.852 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.944 -5.928 -0.192 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.846 -5.176 -2.209 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.073 -4.568 -3.080 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.697 -4.184 -3.861 0.00 0.00 H+0 HETATM 153 H UNK 0 -1.880 -5.729 -4.141 0.00 0.00 H+0 HETATM 154 H UNK 0 -2.185 -7.667 -2.044 0.00 0.00 H+0 HETATM 155 H UNK 0 -2.980 -7.269 -3.596 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.998 -7.410 -2.142 0.00 0.00 H+0 HETATM 157 H UNK 0 0.700 -4.460 1.449 0.00 0.00 H+0 HETATM 158 H UNK 0 0.419 -2.316 -0.702 0.00 0.00 H+0 HETATM 159 H UNK 0 0.846 -4.494 -1.670 0.00 0.00 H+0 HETATM 160 H UNK 0 2.125 -2.307 -2.316 0.00 0.00 H+0 HETATM 161 H UNK 0 3.555 -3.175 -1.543 0.00 0.00 H+0 HETATM 162 H UNK 0 2.661 -3.917 -2.953 0.00 0.00 H+0 HETATM 163 H UNK 0 3.247 -4.773 0.242 0.00 0.00 H+0 HETATM 164 H UNK 0 1.741 -5.755 0.185 0.00 0.00 H+0 HETATM 165 H UNK 0 2.176 -6.070 -2.273 0.00 0.00 H+0 HETATM 166 H UNK 0 3.153 -6.983 -1.073 0.00 0.00 H+0 HETATM 167 H UNK 0 3.891 -5.494 -1.865 0.00 0.00 H+0 CONECT 1 2 74 75 76 CONECT 2 1 3 77 78 CONECT 3 2 4 5 79 CONECT 4 3 80 81 82 CONECT 5 3 6 83 84 CONECT 6 5 7 85 86 CONECT 7 6 8 87 88 CONECT 8 7 9 89 90 CONECT 9 8 10 91 92 CONECT 10 9 11 93 94 CONECT 11 10 12 95 96 CONECT 12 11 13 97 98 CONECT 13 12 14 73 99 CONECT 14 13 15 100 101 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 102 CONECT 18 17 19 24 103 CONECT 19 18 20 104 105 CONECT 20 19 21 106 107 CONECT 21 20 22 23 CONECT 22 21 108 109 CONECT 23 21 CONECT 24 18 25 26 CONECT 25 24 CONECT 26 24 27 110 CONECT 27 26 28 32 111 CONECT 28 27 29 112 113 CONECT 29 28 30 31 114 CONECT 30 29 115 116 117 CONECT 31 29 118 119 120 CONECT 32 27 33 34 CONECT 33 32 CONECT 34 32 35 121 CONECT 35 34 36 40 122 CONECT 36 35 37 123 124 CONECT 37 36 38 39 125 CONECT 38 37 126 127 128 CONECT 39 37 129 130 131 CONECT 40 35 41 42 CONECT 41 40 CONECT 42 40 43 132 CONECT 43 42 44 47 133 CONECT 44 43 45 46 134 CONECT 45 44 135 136 137 CONECT 46 44 138 139 140 CONECT 47 43 48 49 CONECT 48 47 CONECT 49 47 50 141 CONECT 50 49 51 55 142 CONECT 51 50 52 143 144 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 145 CONECT 55 50 56 57 CONECT 56 55 CONECT 57 55 58 146 CONECT 58 57 59 63 147 CONECT 59 58 60 148 149 CONECT 60 59 61 62 150 CONECT 61 60 151 152 153 CONECT 62 60 154 155 156 CONECT 63 58 64 65 CONECT 64 63 CONECT 65 63 66 157 CONECT 66 65 67 71 158 CONECT 67 66 68 69 159 CONECT 68 67 160 161 162 CONECT 69 67 70 163 164 CONECT 70 69 165 166 167 CONECT 71 66 72 73 CONECT 72 71 CONECT 73 71 13 CONECT 74 1 CONECT 75 1 CONECT 76 1 CONECT 77 2 CONECT 78 2 CONECT 79 3 CONECT 80 4 CONECT 81 4 CONECT 82 4 CONECT 83 5 CONECT 84 5 CONECT 85 6 CONECT 86 6 CONECT 87 7 CONECT 88 7 CONECT 89 8 CONECT 90 8 CONECT 91 9 CONECT 92 9 CONECT 93 10 CONECT 94 10 CONECT 95 11 CONECT 96 11 CONECT 97 12 CONECT 98 12 CONECT 99 13 CONECT 100 14 CONECT 101 14 CONECT 102 17 CONECT 103 18 CONECT 104 19 CONECT 105 19 CONECT 106 20 CONECT 107 20 CONECT 108 22 CONECT 109 22 CONECT 110 26 CONECT 111 27 CONECT 112 28 CONECT 113 28 CONECT 114 29 CONECT 115 30 CONECT 116 30 CONECT 117 30 CONECT 118 31 CONECT 119 31 CONECT 120 31 CONECT 121 34 CONECT 122 35 CONECT 123 36 CONECT 124 36 CONECT 125 37 CONECT 126 38 CONECT 127 38 CONECT 128 38 CONECT 129 39 CONECT 130 39 CONECT 131 39 CONECT 132 42 CONECT 133 43 CONECT 134 44 CONECT 135 45 CONECT 136 45 CONECT 137 45 CONECT 138 46 CONECT 139 46 CONECT 140 46 CONECT 141 49 CONECT 142 50 CONECT 143 51 CONECT 144 51 CONECT 145 54 CONECT 146 57 CONECT 147 58 CONECT 148 59 CONECT 149 59 CONECT 150 60 CONECT 151 61 CONECT 152 61 CONECT 153 61 CONECT 154 62 CONECT 155 62 CONECT 156 62 CONECT 157 65 CONECT 158 66 CONECT 159 67 CONECT 160 68 CONECT 161 68 CONECT 162 68 CONECT 163 69 CONECT 164 69 CONECT 165 70 CONECT 166 70 CONECT 167 70 MASTER 0 0 0 0 0 0 0 0 167 0 334 0 END SMILES for NP0001711 (Lichenysin-G6a)[H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@@]([H])(OC(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0001711 (Lichenysin-G6a)InChI=1S/C53H94N8O12/c1-13-34(11)21-19-17-15-16-18-20-22-36-28-43(63)55-37(23-24-42(54)62)47(66)56-38(25-30(3)4)48(67)57-39(26-31(5)6)50(69)60-45(33(9)10)52(71)59-41(29-44(64)65)49(68)58-40(27-32(7)8)51(70)61-46(35(12)14-2)53(72)73-36/h30-41,45-46H,13-29H2,1-12H3,(H2,54,62)(H,55,63)(H,56,66)(H,57,67)(H,58,68)(H,59,71)(H,60,69)(H,61,70)(H,64,65)/t34-,35-,36-,37-,38-,39-,40+,41-,45+,46+/m0/s1 3D Structure for NP0001711 (Lichenysin-G6a) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C53H94N8O12 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1035.3790 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1034.69912 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(3R,6R,9S,12R,15S,18S,21S,25S)-3-[(2S)-butan-2-yl]-21-(2-carbamoylethyl)-6,15,18-tris(2-methylpropyl)-25-[(9S)-9-methylundecyl]-2,5,8,11,14,17,20,23-octaoxo-12-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-9-yl]acetic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(3R,6R,9S,12R,15S,18S,21S,25S)-3-[(2S)-butan-2-yl]-21-(2-carbamoylethyl)-12-isopropyl-6,15,18-tris(2-methylpropyl)-25-[(9S)-9-methylundecyl]-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-9-yl]acetic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)CCCCCCCCC1CC(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CC(O)=O)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)O1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H94N8O12/c1-13-34(11)21-19-17-15-16-18-20-22-36-28-43(63)55-37(23-24-42(54)62)47(66)56-38(25-30(3)4)48(67)57-39(26-31(5)6)50(69)60-45(33(9)10)52(71)59-41(29-44(64)65)49(68)58-40(27-32(7)8)51(70)61-46(35(12)14-2)53(72)73-36/h30-41,45-46H,13-29H2,1-12H3,(H2,54,62)(H,55,63)(H,56,66)(H,57,67)(H,58,68)(H,59,71)(H,60,69)(H,61,70)(H,64,65) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DQXBJVHTOJOVNL-UHFFFAOYSA-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 | NPA006616 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444054 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 85125715 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
