Showing NP-Card for Loihichelin E (NP0008381)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 05:59:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:00:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0008381 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Loihichelin E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Loihichelin E is found in Halomonas sp. LOB-5. Based on a literature review very few articles have been published on (2R,3R)-2-hydroxy-3-{[(1S)-2-hydroxy-1-{[(1S)-1-{[(1R)-2-hydroxy-1-{[(1S)-1-{[(1Z)-1-{[(1R)-2-hydroxy-1-{[(3R)-1-hydroxy-2-oxopiperidin-3-yl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}prop-1-en-1-yl]-C-hydroxycarbonimidoyl}-4-(N-hydroxyacetamido)butyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-3-(C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-3-{[(7Z)-1-hydroxytetradec-7-en-1-ylidene]amino}propanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0008381 (Loihichelin E)
Mrv1652307012119553D
157157 0 0 0 0 999 V2000
1.3220 0.8914 1.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5650 1.9236 0.9744 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7078 1.7794 0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3259 0.5966 1.1294 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2920 0.4195 2.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8214 1.3499 2.7919 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8205 -0.9584 2.4651 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0291 -1.3447 1.7131 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5606 -2.7101 2.0650 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7686 -2.9705 1.1666 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3488 -4.2848 1.4633 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8983 -5.3887 0.8362 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3741 -4.4089 2.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9650 -5.7110 2.7320 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7710 -3.3607 3.0235 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8708 -1.0995 3.9084 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8869 -1.8946 4.5658 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0509 -2.4776 3.8342 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8129 -2.0404 6.0104 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0767 -2.3782 6.6648 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0235 -2.3102 8.0693 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7056 -2.9235 6.4165 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6216 -2.6528 6.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7841 -1.5745 5.3804 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8579 -3.3287 6.3969 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7369 -2.4460 7.3396 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0322 -2.1644 8.6203 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8943 -1.3295 9.4973 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5752 -0.9656 10.8310 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9868 -0.9033 9.0503 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6102 -3.5108 5.2031 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9749 -3.3880 4.9174 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8899 -3.0304 5.6846 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4134 -3.7236 3.5170 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1837 -5.0581 3.6305 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3543 -5.9973 4.1860 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2833 -2.7247 2.9235 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1423 -2.3993 1.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2623 -3.0278 0.8498 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9291 -1.3732 0.8268 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5821 -1.3871 -0.6000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3402 -0.8505 -1.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5890 -0.3826 -0.1104 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8131 -0.7711 -2.3930 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3602 -0.3467 -2.3915 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8244 -0.2596 -3.7950 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3646 0.1529 -3.7553 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2918 0.2902 -5.0996 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6986 0.6723 -4.8302 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7651 0.0208 -5.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6846 -1.2521 -5.9611 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4650 -1.1250 -7.2583 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3671 -2.3803 -8.0667 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9780 -2.6448 -8.5177 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8366 -3.9065 -9.3621 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3595 -3.9689 -9.7596 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3475 -1.4411 1.1539 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9140 -2.6070 0.6511 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1554 -0.2909 0.6917 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7947 0.8857 0.9413 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3089 -0.4987 -0.0159 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3599 2.7583 -0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5811 2.6256 -0.4184 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6596 3.8580 -0.6708 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2154 4.9085 -1.5277 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3495 4.1592 -2.8989 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8817 5.0372 -3.8111 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2863 6.0294 -1.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6642 6.0325 -0.7601 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3279 7.0783 -2.5631 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6967 8.1156 -2.5325 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1538 9.4065 -3.0253 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2449 10.2441 -3.6324 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6258 9.5781 -4.9735 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0415 8.2118 -4.6808 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.8634 7.6852 -3.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6975 6.8537 -2.9078 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9927 0.9653 2.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2515 -0.1083 1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3954 1.1803 1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1171 2.7725 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9927 -0.3121 0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8676 -0.5874 1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8343 -2.7622 3.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7770 -3.4639 1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4935 -2.9902 0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5007 -2.1913 1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1163 -5.7900 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5411 -6.0641 3.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0726 -5.6149 2.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7335 -6.4370 1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6199 -0.6185 4.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4392 -1.0254 6.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9257 -1.7492 6.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4039 -3.4293 6.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8728 -1.9203 8.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9326 -3.7757 6.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7776 -4.2438 6.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0343 -1.5836 6.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6062 -3.0884 7.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0731 -1.5864 8.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7825 -3.0894 9.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1883 -1.6970 11.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7210 0.0005 11.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9676 -3.8053 4.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5868 -3.9214 2.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0413 -4.8955 4.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5546 -5.3625 2.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8704 -6.7579 4.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9853 -2.2609 3.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4811 -0.3502 1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2832 -1.7970 -1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4004 -0.0700 -3.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8587 -1.7593 -2.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2394 0.6371 -1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7881 -1.1463 -1.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8207 -1.2706 -4.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4142 0.4045 -4.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3391 1.1675 -3.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2460 -0.5163 -3.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1293 -0.5053 -5.7993 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1745 1.2113 -5.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8392 1.6202 -4.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7738 0.4005 -4.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6968 -1.6332 -6.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1305 -0.2487 -7.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5546 -0.9049 -7.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7361 -3.2275 -7.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2350 -2.6493 -7.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6909 -1.7963 -9.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4999 -3.8986 -10.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0384 -4.8136 -8.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3356 -3.8880 -10.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2167 -3.0988 -9.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1208 -4.9023 -9.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4064 -1.4724 2.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2023 -3.2976 0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3169 -0.8190 -0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3760 4.0142 -0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2608 5.1526 -1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0308 3.3264 -2.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3612 3.7706 -3.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7812 5.3262 -3.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0770 7.1255 -3.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6457 9.2089 -3.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8682 11.2547 -3.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1535 10.2197 -3.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7656 9.5987 -5.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4669 10.1240 -5.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7938 6.5475 -5.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 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
11 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
7 16 1 0 0 0 0
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17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
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19 22 1 0 0 0 0
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47 48 1 0 0 0 0
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49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
40 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
3 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
65 66 1 0 0 0 0
66 67 1 0 0 0 0
65 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
75 77 1 0 0 0 0
77 78 2 0 0 0 0
77 71 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
2 82 1 0 0 0 0
4 83 1 0 0 0 0
7 84 1 6 0 0 0
8 85 1 0 0 0 0
8 86 1 0 0 0 0
9 87 1 0 0 0 0
9 88 1 0 0 0 0
10 89 1 0 0 0 0
10 90 1 0 0 0 0
12 91 1 0 0 0 0
14 92 1 0 0 0 0
14 93 1 0 0 0 0
14 94 1 0 0 0 0
16 95 1 0 0 0 0
19 96 1 1 0 0 0
20 97 1 0 0 0 0
20 98 1 0 0 0 0
21 99 1 0 0 0 0
22100 1 0 0 0 0
25101 1 1 0 0 0
26102 1 0 0 0 0
26103 1 0 0 0 0
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27105 1 0 0 0 0
29106 1 0 0 0 0
29107 1 0 0 0 0
31108 1 0 0 0 0
34109 1 6 0 0 0
35110 1 0 0 0 0
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36112 1 0 0 0 0
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40114 1 1 0 0 0
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45119 1 0 0 0 0
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55137 1 0 0 0 0
56138 1 0 0 0 0
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73154 1 0 0 0 0
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74156 1 0 0 0 0
76157 1 0 0 0 0
M END
3D MOL for NP0008381 (Loihichelin E)
RDKit 3D
157157 0 0 0 0 0 0 0 0999 V2000
1.3220 0.8914 1.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5650 1.9236 0.9744 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7078 1.7794 0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3259 0.5966 1.1294 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2920 0.4195 2.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8214 1.3499 2.7919 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8205 -0.9584 2.4651 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0291 -1.3447 1.7131 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5606 -2.7101 2.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7686 -2.9705 1.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3488 -4.2848 1.4633 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8983 -5.3887 0.8362 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3741 -4.4089 2.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9650 -5.7110 2.7320 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7710 -3.3607 3.0235 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8708 -1.0995 3.9084 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8869 -1.8946 4.5658 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0509 -2.4776 3.8342 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8129 -2.0404 6.0104 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0767 -2.3782 6.6648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0235 -2.3102 8.0693 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7056 -2.9235 6.4165 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6216 -2.6528 6.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7841 -1.5745 5.3804 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8579 -3.3287 6.3969 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7369 -2.4460 7.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0322 -2.1644 8.6203 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8943 -1.3295 9.4973 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5752 -0.9656 10.8310 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9868 -0.9033 9.0503 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6102 -3.5108 5.2031 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9749 -3.3880 4.9174 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8899 -3.0304 5.6846 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4134 -3.7236 3.5170 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1837 -5.0581 3.6305 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3543 -5.9973 4.1860 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2833 -2.7247 2.9235 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1423 -2.3993 1.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2623 -3.0278 0.8498 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9291 -1.3732 0.8268 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5821 -1.3871 -0.6000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3402 -0.8505 -1.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5890 -0.3826 -0.1104 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8131 -0.7711 -2.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3602 -0.3467 -2.3915 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8244 -0.2596 -3.7950 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3646 0.1529 -3.7553 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2918 0.2902 -5.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6986 0.6723 -4.8302 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0008381 (Loihichelin E)
Mrv1652307012119553D
157157 0 0 0 0 999 V2000
1.3220 0.8914 1.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3760 4.0142 -0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2608 5.1526 -1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0308 3.3264 -2.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3612 3.7706 -3.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7812 5.3262 -3.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0770 7.1255 -3.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1029 8.1337 -1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6457 9.2089 -3.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3270 9.9381 -2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8682 11.2547 -3.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1535 10.2197 -3.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7656 9.5987 -5.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4669 10.1240 -5.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7938 6.5475 -5.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
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8 9 1 0 0 0 0
9 10 1 0 0 0 0
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11 12 1 0 0 0 0
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13 14 1 0 0 0 0
13 15 2 0 0 0 0
7 16 1 0 0 0 0
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17 18 2 0 0 0 0
17 19 1 0 0 0 0
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19 22 1 0 0 0 0
22 23 1 0 0 0 0
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27 28 1 0 0 0 0
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28 30 2 0 0 0 0
25 31 1 0 0 0 0
31 32 1 0 0 0 0
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34 35 1 0 0 0 0
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34 37 1 0 0 0 0
37 38 1 0 0 0 0
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40 41 1 0 0 0 0
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42 44 1 0 0 0 0
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49 50 2 0 0 0 0
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52 53 1 0 0 0 0
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54 55 1 0 0 0 0
55 56 1 0 0 0 0
40 57 1 0 0 0 0
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57 59 1 0 0 0 0
59 60 2 0 0 0 0
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3 62 1 0 0 0 0
62 63 2 0 0 0 0
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68 69 2 0 0 0 0
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71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
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77 78 2 0 0 0 0
77 71 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
2 82 1 0 0 0 0
4 83 1 0 0 0 0
7 84 1 6 0 0 0
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9 87 1 0 0 0 0
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10 89 1 0 0 0 0
10 90 1 0 0 0 0
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14 93 1 0 0 0 0
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19 96 1 1 0 0 0
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21 99 1 0 0 0 0
22100 1 0 0 0 0
25101 1 1 0 0 0
26102 1 0 0 0 0
26103 1 0 0 0 0
27104 1 0 0 0 0
27105 1 0 0 0 0
29106 1 0 0 0 0
29107 1 0 0 0 0
31108 1 0 0 0 0
34109 1 6 0 0 0
35110 1 0 0 0 0
35111 1 0 0 0 0
36112 1 0 0 0 0
37113 1 0 0 0 0
40114 1 1 0 0 0
41115 1 0 0 0 0
44116 1 0 0 0 0
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45118 1 0 0 0 0
45119 1 0 0 0 0
46120 1 0 0 0 0
46121 1 0 0 0 0
47122 1 0 0 0 0
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48124 1 0 0 0 0
48125 1 0 0 0 0
49126 1 0 0 0 0
50127 1 0 0 0 0
51128 1 0 0 0 0
51129 1 0 0 0 0
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52131 1 0 0 0 0
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53133 1 0 0 0 0
54134 1 0 0 0 0
54135 1 0 0 0 0
55136 1 0 0 0 0
55137 1 0 0 0 0
56138 1 0 0 0 0
56139 1 0 0 0 0
56140 1 0 0 0 0
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61143 1 0 0 0 0
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70149 1 0 0 0 0
71150 1 1 0 0 0
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72152 1 0 0 0 0
73153 1 0 0 0 0
73154 1 0 0 0 0
74155 1 0 0 0 0
74156 1 0 0 0 0
76157 1 0 0 0 0
M END
> <DATABASE_ID>
NP0008381
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]ON(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[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])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])C(=O)O[H])C([H])([H])O[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])O[H])C(=O)N([H])C(=C(\[H])C([H])([H])[H])\C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]1([H])C(=O)N(O[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C48H79N11O19/c1-4-6-7-8-9-10-11-12-13-14-15-20-37(65)57-38(39(66)48(75)76)46(73)56-35(27-62)44(71)52-31(21-22-36(49)64)42(69)55-33(25-60)43(70)51-30(18-16-23-58(77)28(3)63)41(68)50-29(5-2)40(67)54-34(26-61)45(72)53-32-19-17-24-59(78)47(32)74/h5,10-11,30-35,38-39,60-62,66,77-78H,4,6-9,12-27H2,1-3H3,(H2,49,64)(H,50,68)(H,51,70)(H,52,71)(H,53,72)(H,54,67)(H,55,69)(H,56,73)(H,57,65)(H,75,76)/b11-10-,29-5-/t30-,31-,32+,33+,34+,35-,38+,39+/m0/s1
> <INCHI_KEY>
GKZPHTZLQSSUOT-PMOXAKPDSA-N
> <FORMULA>
C48H79N11O19
> <MOLECULAR_WEIGHT>
1114.218
> <EXACT_MASS>
1113.555369368
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
157
> <JCHEM_AVERAGE_POLARIZABILITY>
116.25649419980968
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R)-3-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(1R)-2-hydroxy-1-{[(1S)-1-{[(1Z)-1-{[(1R)-2-hydroxy-1-{[(3R)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}ethyl]carbamoyl}prop-1-en-1-yl]carbamoyl}-4-(N-hydroxyacetamido)butyl]carbamoyl}ethyl]carbamoyl}propyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-hydroxy-3-[(7Z)-tetradec-7-enamido]propanoic acid
> <ALOGPS_LOGP>
0.34
> <JCHEM_LOGP>
-5.900230008333331
> <ALOGPS_LOGS>
-4.59
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.032245691189583
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5351465330178753
> <JCHEM_PKA_STRONGEST_BASIC>
-4.154668644082105
> <JCHEM_POLAR_SURFACE_AREA>
475.18999999999994
> <JCHEM_REFRACTIVITY>
273.28270000000015
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.85e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-3-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(1R)-2-hydroxy-1-{[(1S)-1-{[(1Z)-1-{[(1R)-2-hydroxy-1-{[(3R)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}ethyl]carbamoyl}prop-1-en-1-yl]carbamoyl}-4-(N-hydroxyacetamido)butyl]carbamoyl}ethyl]carbamoyl}propyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-hydroxy-3-[(7Z)-tetradec-7-enamido]propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0008381 (Loihichelin E)
RDKit 3D
157157 0 0 0 0 0 0 0 0999 V2000
1.3220 0.8914 1.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5650 1.9236 0.9744 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7078 1.7794 0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3259 0.5966 1.1294 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2920 0.4195 2.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8214 1.3499 2.7919 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8205 -0.9584 2.4651 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0291 -1.3447 1.7131 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5606 -2.7101 2.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7686 -2.9705 1.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3488 -4.2848 1.4633 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8983 -5.3887 0.8362 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3741 -4.4089 2.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9650 -5.7110 2.7320 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7710 -3.3607 3.0235 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8708 -1.0995 3.9084 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8869 -1.8946 4.5658 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0509 -2.4776 3.8342 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8129 -2.0404 6.0104 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0767 -2.3782 6.6648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0235 -2.3102 8.0693 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7056 -2.9235 6.4165 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6216 -2.6528 6.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7841 -1.5745 5.3804 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8579 -3.3287 6.3969 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7369 -2.4460 7.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0322 -2.1644 8.6203 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8943 -1.3295 9.4973 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5752 -0.9656 10.8310 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9868 -0.9033 9.0503 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6102 -3.5108 5.2031 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9749 -3.3880 4.9174 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8899 -3.0304 5.6846 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4134 -3.7236 3.5170 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1837 -5.0581 3.6305 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3543 -5.9973 4.1860 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2833 -2.7247 2.9235 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1423 -2.3993 1.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2623 -3.0278 0.8498 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9291 -1.3732 0.8268 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5821 -1.3871 -0.6000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3402 -0.8505 -1.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5890 -0.3826 -0.1104 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8131 -0.7711 -2.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3602 -0.3467 -2.3915 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8244 -0.2596 -3.7950 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3646 0.1529 -3.7553 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2918 0.2902 -5.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6986 0.6723 -4.8302 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.3475 -1.4411 1.1539 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9140 -2.6070 0.6511 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1554 -0.2909 0.6917 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7947 0.8857 0.9413 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3089 -0.4987 -0.0159 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3599 2.7583 -0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5811 2.6256 -0.4184 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6596 3.8580 -0.6708 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2154 4.9085 -1.5277 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3495 4.1592 -2.8989 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8817 5.0372 -3.8111 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2863 6.0294 -1.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6642 6.0325 -0.7601 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3279 7.0783 -2.5631 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6967 8.1156 -2.5325 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1538 9.4065 -3.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2449 10.2441 -3.6324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6258 9.5781 -4.9735 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0415 8.2118 -4.6808 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5794 7.4636 -5.6414 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8634 7.6852 -3.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6975 6.8537 -2.9078 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9927 0.9653 2.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2515 -0.1083 1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3954 1.1803 1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1171 2.7725 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9927 -0.3121 0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.4935 -2.9902 0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.5411 -6.0641 3.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0726 -5.6149 2.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7335 -6.4370 1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6199 -0.6185 4.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4392 -1.0254 6.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9257 -1.7492 6.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4039 -3.4293 6.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8728 -1.9203 8.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9326 -3.7757 6.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7776 -4.2438 6.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0343 -1.5836 6.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6062 -3.0884 7.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0731 -1.5864 8.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7825 -3.0894 9.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1883 -1.6970 11.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7210 0.0005 11.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9676 -3.8053 4.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5868 -3.9214 2.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0413 -4.8955 4.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5546 -5.3625 2.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8704 -6.7579 4.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9853 -2.2609 3.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4811 -0.3502 1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2832 -1.7970 -1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4004 -0.0700 -3.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8587 -1.7593 -2.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2394 0.6371 -1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7881 -1.1463 -1.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8207 -1.2706 -4.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4142 0.4045 -4.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3391 1.1675 -3.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2460 -0.5163 -3.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1293 -0.5053 -5.7993 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1745 1.2113 -5.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8392 1.6202 -4.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7738 0.4005 -4.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2337 -2.0666 -5.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6968 -1.6332 -6.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1305 -0.2487 -7.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5546 -0.9049 -7.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7361 -3.2275 -7.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0384 -4.8136 -8.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2167 -3.0988 -9.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1208 -4.9023 -9.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4064 -1.4724 2.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2023 -3.2976 0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3169 -0.8190 -0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3760 4.0142 -0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1029 8.1337 -1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8682 11.2547 -3.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1535 10.2197 -3.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7656 9.5987 -5.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4669 10.1240 -5.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7938 6.5475 -5.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
11 13 1 0
13 14 1 0
13 15 2 0
7 16 1 0
16 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
19 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
28 30 2 0
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31 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
35 36 1 0
34 37 1 0
37 38 1 0
38 39 2 0
38 40 1 0
40 41 1 0
41 42 1 0
42 43 2 0
42 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 2 0
50 51 1 0
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55 56 1 0
40 57 1 0
57 58 1 0
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62 63 2 0
62 64 1 0
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70149 1 0
71150 1 1
72151 1 0
72152 1 0
73153 1 0
73154 1 0
74155 1 0
74156 1 0
76157 1 0
M END
PDB for NP0008381 (Loihichelin E)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 1.322 0.891 1.765 0.00 0.00 C+0 HETATM 2 C UNK 0 0.565 1.924 0.974 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.708 1.779 0.671 0.00 0.00 C+0 HETATM 4 N UNK 0 -1.326 0.597 1.129 0.00 0.00 N+0 HETATM 5 C UNK 0 -2.292 0.420 2.104 0.00 0.00 C+0 HETATM 6 O UNK 0 -2.821 1.350 2.792 0.00 0.00 O+0 HETATM 7 C UNK 0 -2.821 -0.958 2.465 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.029 -1.345 1.713 0.00 0.00 C+0 HETATM 9 C UNK 0 -4.561 -2.710 2.065 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.769 -2.970 1.167 0.00 0.00 C+0 HETATM 11 N UNK 0 -6.349 -4.285 1.463 0.00 0.00 N+0 HETATM 12 O UNK 0 -5.898 -5.389 0.836 0.00 0.00 O+0 HETATM 13 C UNK 0 -7.374 -4.409 2.428 0.00 0.00 C+0 HETATM 14 C UNK 0 -7.965 -5.711 2.732 0.00 0.00 C+0 HETATM 15 O UNK 0 -7.771 -3.361 3.023 0.00 0.00 O+0 HETATM 16 N UNK 0 -2.871 -1.099 3.908 0.00 0.00 N+0 HETATM 17 C UNK 0 -1.887 -1.895 4.566 0.00 0.00 C+0 HETATM 18 O UNK 0 -1.051 -2.478 3.834 0.00 0.00 O+0 HETATM 19 C UNK 0 -1.813 -2.040 6.010 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.077 -2.378 6.665 0.00 0.00 C+0 HETATM 21 O UNK 0 -3.023 -2.310 8.069 0.00 0.00 O+0 HETATM 22 N UNK 0 -0.706 -2.924 6.417 0.00 0.00 N+0 HETATM 23 C UNK 0 0.622 -2.653 6.097 0.00 0.00 C+0 HETATM 24 O UNK 0 0.784 -1.575 5.380 0.00 0.00 O+0 HETATM 25 C UNK 0 1.858 -3.329 6.397 0.00 0.00 C+0 HETATM 26 C UNK 0 2.737 -2.446 7.340 0.00 0.00 C+0 HETATM 27 C UNK 0 2.032 -2.164 8.620 0.00 0.00 C+0 HETATM 28 C UNK 0 2.894 -1.329 9.497 0.00 0.00 C+0 HETATM 29 N UNK 0 2.575 -0.966 10.831 0.00 0.00 N+0 HETATM 30 O UNK 0 3.987 -0.903 9.050 0.00 0.00 O+0 HETATM 31 N UNK 0 2.610 -3.511 5.203 0.00 0.00 N+0 HETATM 32 C UNK 0 3.975 -3.388 4.917 0.00 0.00 C+0 HETATM 33 O UNK 0 4.890 -3.030 5.685 0.00 0.00 O+0 HETATM 34 C UNK 0 4.413 -3.724 3.517 0.00 0.00 C+0 HETATM 35 C UNK 0 5.184 -5.058 3.631 0.00 0.00 C+0 HETATM 36 O UNK 0 4.354 -5.997 4.186 0.00 0.00 O+0 HETATM 37 N UNK 0 5.283 -2.725 2.924 0.00 0.00 N+0 HETATM 38 C UNK 0 5.142 -2.399 1.547 0.00 0.00 C+0 HETATM 39 O UNK 0 4.262 -3.028 0.850 0.00 0.00 O+0 HETATM 40 C UNK 0 5.929 -1.373 0.827 0.00 0.00 C+0 HETATM 41 N UNK 0 5.582 -1.387 -0.600 0.00 0.00 N+0 HETATM 42 C UNK 0 4.340 -0.851 -1.031 0.00 0.00 C+0 HETATM 43 O UNK 0 3.589 -0.383 -0.110 0.00 0.00 O+0 HETATM 44 C UNK 0 3.813 -0.771 -2.393 0.00 0.00 C+0 HETATM 45 C UNK 0 2.360 -0.347 -2.392 0.00 0.00 C+0 HETATM 46 C UNK 0 1.824 -0.260 -3.795 0.00 0.00 C+0 HETATM 47 C UNK 0 0.365 0.153 -3.755 0.00 0.00 C+0 HETATM 48 C UNK 0 -0.292 0.290 -5.100 0.00 0.00 C+0 HETATM 49 C UNK 0 -1.699 0.672 -4.830 0.00 0.00 C+0 HETATM 50 C UNK 0 -2.765 0.021 -5.188 0.00 0.00 C+0 HETATM 51 C UNK 0 -2.685 -1.252 -5.961 0.00 0.00 C+0 HETATM 52 C UNK 0 -3.465 -1.125 -7.258 0.00 0.00 C+0 HETATM 53 C UNK 0 -3.367 -2.380 -8.067 0.00 0.00 C+0 HETATM 54 C UNK 0 -1.978 -2.645 -8.518 0.00 0.00 C+0 HETATM 55 C UNK 0 -1.837 -3.906 -9.362 0.00 0.00 C+0 HETATM 56 C UNK 0 -0.360 -3.969 -9.760 0.00 0.00 C+0 HETATM 57 C UNK 0 7.348 -1.441 1.154 0.00 0.00 C+0 HETATM 58 O UNK 0 7.914 -2.607 0.651 0.00 0.00 O+0 HETATM 59 C UNK 0 8.155 -0.291 0.692 0.00 0.00 C+0 HETATM 60 O UNK 0 7.795 0.886 0.941 0.00 0.00 O+0 HETATM 61 O UNK 0 9.309 -0.499 -0.016 0.00 0.00 O+0 HETATM 62 C UNK 0 -1.360 2.758 -0.152 0.00 0.00 C+0 HETATM 63 O UNK 0 -2.581 2.626 -0.418 0.00 0.00 O+0 HETATM 64 N UNK 0 -0.660 3.858 -0.671 0.00 0.00 N+0 HETATM 65 C UNK 0 -1.215 4.909 -1.528 0.00 0.00 C+0 HETATM 66 C UNK 0 -1.349 4.159 -2.899 0.00 0.00 C+0 HETATM 67 O UNK 0 -1.882 5.037 -3.811 0.00 0.00 O+0 HETATM 68 C UNK 0 -0.286 6.029 -1.625 0.00 0.00 C+0 HETATM 69 O UNK 0 0.664 6.032 -0.760 0.00 0.00 O+0 HETATM 70 N UNK 0 -0.328 7.078 -2.563 0.00 0.00 N+0 HETATM 71 C UNK 0 0.697 8.116 -2.533 0.00 0.00 C+0 HETATM 72 C UNK 0 0.154 9.406 -3.025 0.00 0.00 C+0 HETATM 73 C UNK 0 1.245 10.244 -3.632 0.00 0.00 C+0 HETATM 74 C UNK 0 1.626 9.578 -4.973 0.00 0.00 C+0 HETATM 75 N UNK 0 2.042 8.212 -4.681 0.00 0.00 N+0 HETATM 76 O UNK 0 2.579 7.464 -5.641 0.00 0.00 O+0 HETATM 77 C UNK 0 1.863 7.685 -3.369 0.00 0.00 C+0 HETATM 78 O UNK 0 2.697 6.854 -2.908 0.00 0.00 O+0 HETATM 79 H UNK 0 0.993 0.965 2.840 0.00 0.00 H+0 HETATM 80 H UNK 0 1.252 -0.108 1.348 0.00 0.00 H+0 HETATM 81 H UNK 0 2.395 1.180 1.790 0.00 0.00 H+0 HETATM 82 H UNK 0 1.117 2.773 0.675 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.993 -0.312 0.642 0.00 0.00 H+0 HETATM 84 H UNK 0 -1.968 -1.629 2.126 0.00 0.00 H+0 HETATM 85 H UNK 0 -4.868 -0.587 1.818 0.00 0.00 H+0 HETATM 86 H UNK 0 -3.849 -1.371 0.603 0.00 0.00 H+0 HETATM 87 H UNK 0 -4.834 -2.762 3.121 0.00 0.00 H+0 HETATM 88 H UNK 0 -3.777 -3.464 1.774 0.00 0.00 H+0 HETATM 89 H UNK 0 -5.494 -2.990 0.095 0.00 0.00 H+0 HETATM 90 H UNK 0 -6.501 -2.191 1.330 0.00 0.00 H+0 HETATM 91 H UNK 0 -5.116 -5.790 1.334 0.00 0.00 H+0 HETATM 92 H UNK 0 -7.541 -6.064 3.698 0.00 0.00 H+0 HETATM 93 H UNK 0 -9.073 -5.615 2.883 0.00 0.00 H+0 HETATM 94 H UNK 0 -7.734 -6.437 1.934 0.00 0.00 H+0 HETATM 95 H UNK 0 -3.620 -0.619 4.433 0.00 0.00 H+0 HETATM 96 H UNK 0 -1.439 -1.025 6.432 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.926 -1.749 6.296 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.404 -3.429 6.441 0.00 0.00 H+0 HETATM 99 H UNK 0 -3.873 -1.920 8.412 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.933 -3.776 6.966 0.00 0.00 H+0 HETATM 101 H UNK 0 1.778 -4.244 6.965 0.00 0.00 H+0 HETATM 102 H UNK 0 3.034 -1.584 6.758 0.00 0.00 H+0 HETATM 103 H UNK 0 3.606 -3.088 7.575 0.00 0.00 H+0 HETATM 104 H UNK 0 1.073 -1.586 8.481 0.00 0.00 H+0 HETATM 105 H UNK 0 1.783 -3.089 9.182 0.00 0.00 H+0 HETATM 106 H UNK 0 2.188 -1.697 11.454 0.00 0.00 H+0 HETATM 107 H UNK 0 2.721 0.001 11.184 0.00 0.00 H+0 HETATM 108 H UNK 0 1.968 -3.805 4.365 0.00 0.00 H+0 HETATM 109 H UNK 0 3.587 -3.921 2.831 0.00 0.00 H+0 HETATM 110 H UNK 0 6.041 -4.896 4.306 0.00 0.00 H+0 HETATM 111 H UNK 0 5.555 -5.362 2.630 0.00 0.00 H+0 HETATM 112 H UNK 0 4.870 -6.758 4.581 0.00 0.00 H+0 HETATM 113 H UNK 0 5.985 -2.261 3.493 0.00 0.00 H+0 HETATM 114 H UNK 0 5.481 -0.350 1.149 0.00 0.00 H+0 HETATM 115 H UNK 0 6.283 -1.797 -1.244 0.00 0.00 H+0 HETATM 116 H UNK 0 4.400 -0.070 -3.042 0.00 0.00 H+0 HETATM 117 H UNK 0 3.859 -1.759 -2.904 0.00 0.00 H+0 HETATM 118 H UNK 0 2.239 0.637 -1.890 0.00 0.00 H+0 HETATM 119 H UNK 0 1.788 -1.146 -1.858 0.00 0.00 H+0 HETATM 120 H UNK 0 1.821 -1.271 -4.287 0.00 0.00 H+0 HETATM 121 H UNK 0 2.414 0.405 -4.442 0.00 0.00 H+0 HETATM 122 H UNK 0 0.339 1.167 -3.264 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.246 -0.516 -3.146 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.129 -0.505 -5.799 0.00 0.00 H+0 HETATM 125 H UNK 0 0.175 1.211 -5.572 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.839 1.620 -4.260 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.774 0.401 -4.930 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.234 -2.067 -5.393 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.697 -1.633 -6.131 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.131 -0.249 -7.859 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.555 -0.905 -7.035 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.109 -2.385 -8.914 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.736 -3.228 -7.408 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.235 -2.649 -7.720 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.691 -1.796 -9.200 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.500 -3.899 -10.227 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.038 -4.814 -8.759 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.336 -3.888 -10.870 0.00 0.00 H+0 HETATM 139 H UNK 0 0.217 -3.099 -9.370 0.00 0.00 H+0 HETATM 140 H UNK 0 0.121 -4.902 -9.421 0.00 0.00 H+0 HETATM 141 H UNK 0 7.406 -1.472 2.305 0.00 0.00 H+0 HETATM 142 H UNK 0 7.202 -3.298 0.593 0.00 0.00 H+0 HETATM 143 H UNK 0 9.317 -0.819 -0.969 0.00 0.00 H+0 HETATM 144 H UNK 0 0.376 4.014 -0.473 0.00 0.00 H+0 HETATM 145 H UNK 0 -2.261 5.153 -1.306 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.031 3.326 -2.649 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.361 3.771 -3.164 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.781 5.326 -3.492 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.077 7.125 -3.277 0.00 0.00 H+0 HETATM 150 H UNK 0 1.103 8.134 -1.480 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.646 9.209 -3.772 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.327 9.938 -2.159 0.00 0.00 H+0 HETATM 153 H UNK 0 0.868 11.255 -3.840 0.00 0.00 H+0 HETATM 154 H UNK 0 2.154 10.220 -3.013 0.00 0.00 H+0 HETATM 155 H UNK 0 0.766 9.599 -5.634 0.00 0.00 H+0 HETATM 156 H UNK 0 2.467 10.124 -5.407 0.00 0.00 H+0 HETATM 157 H UNK 0 2.794 6.548 -5.321 0.00 0.00 H+0 CONECT 1 2 79 80 81 CONECT 2 1 3 82 CONECT 3 2 4 62 CONECT 4 3 5 83 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 16 84 CONECT 8 7 9 85 86 CONECT 9 8 10 87 88 CONECT 10 9 11 89 90 CONECT 11 10 12 13 CONECT 12 11 91 CONECT 13 11 14 15 CONECT 14 13 92 93 94 CONECT 15 13 CONECT 16 7 17 95 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 22 96 CONECT 20 19 21 97 98 CONECT 21 20 99 CONECT 22 19 23 100 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 31 101 CONECT 26 25 27 102 103 CONECT 27 26 28 104 105 CONECT 28 27 29 30 CONECT 29 28 106 107 CONECT 30 28 CONECT 31 25 32 108 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 37 109 CONECT 35 34 36 110 111 CONECT 36 35 112 CONECT 37 34 38 113 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 57 114 CONECT 41 40 42 115 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 116 117 CONECT 45 44 46 118 119 CONECT 46 45 47 120 121 CONECT 47 46 48 122 123 CONECT 48 47 49 124 125 CONECT 49 48 50 126 CONECT 50 49 51 127 CONECT 51 50 52 128 129 CONECT 52 51 53 130 131 CONECT 53 52 54 132 133 CONECT 54 53 55 134 135 CONECT 55 54 56 136 137 CONECT 56 55 138 139 140 CONECT 57 40 58 59 141 CONECT 58 57 142 CONECT 59 57 60 61 CONECT 60 59 CONECT 61 59 143 CONECT 62 3 63 64 CONECT 63 62 CONECT 64 62 65 144 CONECT 65 64 66 68 145 CONECT 66 65 67 146 147 CONECT 67 66 148 CONECT 68 65 69 70 CONECT 69 68 CONECT 70 68 71 149 CONECT 71 70 72 77 150 CONECT 72 71 73 151 152 CONECT 73 72 74 153 154 CONECT 74 73 75 155 156 CONECT 75 74 76 77 CONECT 76 75 157 CONECT 77 75 78 71 CONECT 78 77 CONECT 79 1 CONECT 80 1 CONECT 81 1 CONECT 82 2 CONECT 83 4 CONECT 84 7 CONECT 85 8 CONECT 86 8 CONECT 87 9 CONECT 88 9 CONECT 89 10 CONECT 90 10 CONECT 91 12 CONECT 92 14 CONECT 93 14 CONECT 94 14 CONECT 95 16 CONECT 96 19 CONECT 97 20 CONECT 98 20 CONECT 99 21 CONECT 100 22 CONECT 101 25 CONECT 102 26 CONECT 103 26 CONECT 104 27 CONECT 105 27 CONECT 106 29 CONECT 107 29 CONECT 108 31 CONECT 109 34 CONECT 110 35 CONECT 111 35 CONECT 112 36 CONECT 113 37 CONECT 114 40 CONECT 115 41 CONECT 116 44 CONECT 117 44 CONECT 118 45 CONECT 119 45 CONECT 120 46 CONECT 121 46 CONECT 122 47 CONECT 123 47 CONECT 124 48 CONECT 125 48 CONECT 126 49 CONECT 127 50 CONECT 128 51 CONECT 129 51 CONECT 130 52 CONECT 131 52 CONECT 132 53 CONECT 133 53 CONECT 134 54 CONECT 135 54 CONECT 136 55 CONECT 137 55 CONECT 138 56 CONECT 139 56 CONECT 140 56 CONECT 141 57 CONECT 142 58 CONECT 143 61 CONECT 144 64 CONECT 145 65 CONECT 146 66 CONECT 147 66 CONECT 148 67 CONECT 149 70 CONECT 150 71 CONECT 151 72 CONECT 152 72 CONECT 153 73 CONECT 154 73 CONECT 155 74 CONECT 156 74 CONECT 157 76 MASTER 0 0 0 0 0 0 0 0 157 0 314 0 END SMILES for NP0008381 (Loihichelin E)[H]ON(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[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])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])C(=O)O[H])C([H])([H])O[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])O[H])C(=O)N([H])C(=C(\[H])C([H])([H])[H])\C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]1([H])C(=O)N(O[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])O[H] INCHI for NP0008381 (Loihichelin E)InChI=1S/C48H79N11O19/c1-4-6-7-8-9-10-11-12-13-14-15-20-37(65)57-38(39(66)48(75)76)46(73)56-35(27-62)44(71)52-31(21-22-36(49)64)42(69)55-33(25-60)43(70)51-30(18-16-23-58(77)28(3)63)41(68)50-29(5-2)40(67)54-34(26-61)45(72)53-32-19-17-24-59(78)47(32)74/h5,10-11,30-35,38-39,60-62,66,77-78H,4,6-9,12-27H2,1-3H3,(H2,49,64)(H,50,68)(H,51,70)(H,52,71)(H,53,72)(H,54,67)(H,55,69)(H,56,73)(H,57,65)(H,75,76)/b11-10-,29-5-/t30-,31-,32+,33+,34+,35-,38+,39+/m0/s1 3D Structure for NP0008381 (Loihichelin E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C48H79N11O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1114.2180 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1113.55537 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3R)-3-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(1R)-2-hydroxy-1-{[(1S)-1-{[(1Z)-1-{[(1R)-2-hydroxy-1-{[(3R)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}ethyl]carbamoyl}prop-1-en-1-yl]carbamoyl}-4-(N-hydroxyacetamido)butyl]carbamoyl}ethyl]carbamoyl}propyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-hydroxy-3-[(7Z)-tetradec-7-enamido]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3R)-3-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(1R)-2-hydroxy-1-{[(1S)-1-{[(1Z)-1-{[(1R)-2-hydroxy-1-{[(3R)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}ethyl]carbamoyl}prop-1-en-1-yl]carbamoyl}-4-(N-hydroxyacetamido)butyl]carbamoyl}ethyl]carbamoyl}propyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-hydroxy-3-[(7Z)-tetradec-7-enamido]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCC\C=C/CCCCCC(=O)N[C@H]([C@@H](O)C(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N\C(=C/C)C(=O)N[C@H](CO)C(=O)N[C@@H]1CCCN(O)C1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C48H79N11O19/c1-4-6-7-8-9-10-11-12-13-14-15-20-37(65)57-38(39(66)48(75)76)46(73)56-35(27-62)44(71)52-31(21-22-36(49)64)42(69)55-33(25-60)43(70)51-30(18-16-23-58(77)28(3)63)41(68)50-29(5-2)40(67)54-34(26-61)45(72)53-32-19-17-24-59(78)47(32)74/h5,10-11,30-35,38-39,60-62,66,77-78H,4,6-9,12-27H2,1-3H3,(H2,49,64)(H,50,68)(H,51,70)(H,52,71)(H,53,72)(H,54,67)(H,55,69)(H,56,73)(H,57,65)(H,75,76)/b11-10-,29-5-/t30-,31-,32+,33+,34+,35-,38+,39+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GKZPHTZLQSSUOT-PMOXAKPDSA-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 | NPA018855 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 27024195 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 101476234 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
