Showing NP-Card for [Val7]lichenysin G13 (NP0001702)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-09-28 22:01:59 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:45:05 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0001702 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | [Val7]lichenysin G13 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | [Val7]lichenysin G13 is found in Bacillus. It was first documented in 1999 (PMID: 10395272). Based on a literature review very few articles have been published on 2-[(3S,6R,9S,12S,15R,18S,21S)-5,8,11,14,17,20,23-heptahydroxy-21-[2-(C-hydroxycarbonimidoyl)ethyl]-25-(7-methylnonyl)-6,15,18-tris(2-methylpropyl)-2-oxo-3,12-bis(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 NP0001702 ([Val7]lichenysin G13)
Mrv1652307012117053D
158158 0 0 0 0 999 V2000
10.5891 -2.8438 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6756 -2.2565 0.9956 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1817 -0.9406 0.4690 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3856 -0.0284 0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3026 -0.2144 1.4525 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0620 -0.9814 1.8388 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2053 -1.2891 0.6372 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7269 -0.0828 -0.1065 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9227 0.8802 0.6151 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6571 0.6528 1.2665 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4541 0.2425 0.5202 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5804 -1.0848 -0.1703 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1332 -2.2006 0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3396 -1.9686 1.9760 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5500 -3.3909 0.3588 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3519 -3.6134 -0.4603 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8454 -4.0066 -1.7923 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7031 -5.2317 -1.8818 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1004 -6.4933 -1.5081 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9746 -7.5878 -1.2035 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1223 -6.6971 -1.4353 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5795 -4.5052 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0428 -5.2210 1.1856 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9560 -4.6855 0.0450 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7338 -4.6588 -1.1611 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7060 -5.8749 -1.1568 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5120 -5.8535 -2.4111 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4708 -7.0532 -2.3697 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5993 -6.1054 -3.5948 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4675 -3.4206 -1.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2128 -2.9409 -2.6523 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3770 -2.6652 -0.7215 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2915 -1.8241 0.4235 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8421 -2.4049 1.7017 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6095 -3.5126 2.3132 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8231 -3.8681 3.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9908 -3.1662 2.7964 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6192 -1.1347 0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6243 -1.8321 0.2916 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8366 0.0956 1.2320 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4063 1.4124 0.7257 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6173 1.9658 0.0024 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7927 2.1041 0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0884 0.9877 -1.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9351 2.2593 1.8408 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8042 2.4426 2.7703 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6837 2.8708 2.0036 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9479 3.7314 1.1105 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7895 4.2883 -0.0025 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8888 5.0853 0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7677 5.5857 -0.1699 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9519 5.2819 1.9449 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2101 4.8039 1.8476 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3936 4.7574 3.1285 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3914 5.8000 1.3547 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1848 5.7442 0.5572 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4220 5.8154 -0.9078 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1558 7.1461 -1.1831 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4137 7.2393 -2.6622 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3580 8.3056 -0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7625 4.7124 1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0646 4.8854 2.2717 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3581 3.6415 0.3961 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1915 3.5816 -0.7792 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4631 4.3557 -0.7013 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2923 5.8381 -0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3235 4.1915 -1.9376 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4581 2.1400 -1.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1493 2.0380 -2.2485 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9980 1.1426 -0.4398 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2804 -2.4699 -1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6502 -2.6003 0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5028 -3.9462 -0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2867 -2.0982 1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8456 -2.9522 1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7177 -1.0957 -0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0886 1.0438 0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1869 -0.1723 0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8091 -0.2439 -0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9269 -0.0243 2.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0688 0.7806 1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3514 -1.9308 2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5219 -0.3083 2.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4100 -2.0335 0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8799 -1.8477 -0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3894 -0.3834 -1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7277 0.4509 -0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7862 1.7800 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6115 1.3982 1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7208 -0.0647 2.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3341 1.6060 1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6181 0.1073 1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9580 -1.1192 -1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5772 -1.3861 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9903 -4.3154 0.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1316 -2.5825 -0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4980 -3.1718 -2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0536 -4.0857 -2.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6731 -5.0736 -1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1112 -5.3493 -2.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6475 -8.5577 -1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9150 -7.4729 -0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5234 -4.8913 0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1062 -4.9374 -2.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3666 -5.7270 -0.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0902 -6.7605 -1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0877 -4.9291 -2.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8849 -7.2651 -3.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3122 -6.7795 -1.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9287 -7.9135 -1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4416 -5.1913 -4.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6262 -6.4774 -3.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9910 -6.9306 -4.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4056 -2.7027 -1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6081 -0.9108 0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8576 -1.5720 2.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7571 -2.6730 1.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6897 -4.4414 1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1012 -3.0831 4.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1899 -4.8248 3.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7470 -3.8338 3.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1028 -3.6049 3.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8068 -3.6743 2.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1440 -2.0849 2.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3845 0.1574 2.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6265 1.2670 -0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4673 2.9333 -0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7169 3.0080 1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7255 2.2540 0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9661 1.2230 1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4825 1.5913 -1.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2580 0.3748 -1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9307 0.3689 -0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1719 2.6901 2.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1459 3.0909 0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2143 3.5357 -0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1456 4.9611 -0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9856 6.2321 2.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6996 6.8021 1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3946 6.7162 0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9128 4.9901 -1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5834 6.0636 -1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1016 7.0928 -0.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3487 8.2845 -3.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6824 6.6299 -3.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4141 6.8473 -2.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7347 8.1409 -0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7763 8.6512 0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5231 9.1455 -1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1943 2.6670 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5984 4.0190 -1.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0522 3.9875 0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3460 6.2198 -0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9417 6.2732 -1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6785 6.0799 0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9861 5.1105 -1.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0133 3.3560 -1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7355 4.1763 -2.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
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 2 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
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19 21 2 0 0 0 0
16 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
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25 26 1 0 0 0 0
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30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
33 38 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
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41 42 1 0 0 0 0
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42 44 1 0 0 0 0
41 45 1 0 0 0 0
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45 47 1 0 0 0 0
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48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
48 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
56 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
64 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 11 1 0 0 0 0
1 71 1 0 0 0 0
1 72 1 0 0 0 0
1 73 1 0 0 0 0
2 74 1 0 0 0 0
2 75 1 0 0 0 0
3 76 1 6 0 0 0
4 77 1 0 0 0 0
4 78 1 0 0 0 0
4 79 1 0 0 0 0
5 80 1 0 0 0 0
5 81 1 0 0 0 0
6 82 1 0 0 0 0
6 83 1 0 0 0 0
7 84 1 0 0 0 0
7 85 1 0 0 0 0
8 86 1 0 0 0 0
8 87 1 0 0 0 0
9 88 1 0 0 0 0
9 89 1 0 0 0 0
10 90 1 0 0 0 0
10 91 1 0 0 0 0
11 92 1 1 0 0 0
12 93 1 0 0 0 0
12 94 1 0 0 0 0
15 95 1 0 0 0 0
16 96 1 6 0 0 0
17 97 1 0 0 0 0
17 98 1 0 0 0 0
18 99 1 0 0 0 0
18100 1 0 0 0 0
20101 1 0 0 0 0
20102 1 0 0 0 0
24103 1 0 0 0 0
25104 1 6 0 0 0
26105 1 0 0 0 0
26106 1 0 0 0 0
27107 1 6 0 0 0
28108 1 0 0 0 0
28109 1 0 0 0 0
28110 1 0 0 0 0
29111 1 0 0 0 0
29112 1 0 0 0 0
29113 1 0 0 0 0
32114 1 0 0 0 0
33115 1 6 0 0 0
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34117 1 0 0 0 0
35118 1 6 0 0 0
36119 1 0 0 0 0
36120 1 0 0 0 0
36121 1 0 0 0 0
37122 1 0 0 0 0
37123 1 0 0 0 0
37124 1 0 0 0 0
40125 1 0 0 0 0
41126 1 6 0 0 0
42127 1 6 0 0 0
43128 1 0 0 0 0
43129 1 0 0 0 0
43130 1 0 0 0 0
44131 1 0 0 0 0
44132 1 0 0 0 0
44133 1 0 0 0 0
47134 1 0 0 0 0
48135 1 6 0 0 0
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49137 1 0 0 0 0
52138 1 0 0 0 0
55139 1 0 0 0 0
56140 1 1 0 0 0
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63150 1 0 0 0 0
64151 1 6 0 0 0
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67156 1 0 0 0 0
67157 1 0 0 0 0
67158 1 0 0 0 0
M END
3D MOL for NP0001702 ([Val7]lichenysin G13)
RDKit 3D
158158 0 0 0 0 0 0 0 0999 V2000
10.5891 -2.8438 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6756 -2.2565 0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1817 -0.9406 0.4690 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3856 -0.0284 0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3026 -0.2144 1.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0620 -0.9814 1.8388 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2053 -1.2891 0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7269 -0.0828 -0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9227 0.8802 0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6571 0.6528 1.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4541 0.2425 0.5202 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5804 -1.0848 -0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1332 -2.2006 0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3396 -1.9686 1.9760 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5500 -3.3909 0.3588 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3519 -3.6134 -0.4603 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8454 -4.0066 -1.7923 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7031 -5.2317 -1.8818 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1004 -6.4933 -1.5081 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9746 -7.5878 -1.2035 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1223 -6.6971 -1.4353 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5795 -4.5052 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0428 -5.2210 1.1856 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9560 -4.6855 0.0450 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7338 -4.6588 -1.1611 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7060 -5.8749 -1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5120 -5.8535 -2.4111 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4708 -7.0532 -2.3697 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5993 -6.1054 -3.5948 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4675 -3.4206 -1.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2128 -2.9409 -2.6523 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3770 -2.6652 -0.7215 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2915 -1.8241 0.4235 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8421 -2.4049 1.7017 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6095 -3.5126 2.3132 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8231 -3.8681 3.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9908 -3.1662 2.7964 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6192 -1.1347 0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6243 -1.8321 0.2916 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8366 0.0956 1.2320 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4063 1.4124 0.7257 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6173 1.9658 0.0024 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7927 2.1041 0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0884 0.9877 -1.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9351 2.2593 1.8408 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8042 2.4426 2.7703 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6837 2.8708 2.0036 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9479 3.7314 1.1105 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7895 4.2883 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8888 5.0853 0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9519 5.2819 1.9449 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.7625 4.7124 1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0646 4.8854 2.2717 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3581 3.6415 0.3961 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1915 3.5816 -0.7792 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4631 4.3557 -0.7013 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2923 5.8381 -0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3235 4.1915 -1.9376 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.7208 -0.0647 2.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.9417 6.2732 -1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.9861 5.1105 -1.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0133 3.3560 -1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7355 4.1763 -2.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
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13 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
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16 22 1 0
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38 39 2 0
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42 44 1 0
41 45 1 0
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15 95 1 0
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18100 1 0
20101 1 0
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24103 1 0
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26105 1 0
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28108 1 0
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28110 1 0
29111 1 0
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32114 1 0
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36119 1 0
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37122 1 0
37123 1 0
37124 1 0
40125 1 0
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43128 1 0
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44131 1 0
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67156 1 0
67157 1 0
67158 1 0
M END
3D SDF for NP0001702 ([Val7]lichenysin G13)
Mrv1652307012117053D
158158 0 0 0 0 999 V2000
10.5891 -2.8438 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6756 -2.2565 0.9956 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1817 -0.9406 0.4690 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3856 -0.0284 0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3026 -0.2144 1.4525 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0620 -0.9814 1.8388 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2053 -1.2891 0.6372 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7269 -0.0828 -0.1065 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9227 0.8802 0.6151 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6571 0.6528 1.2665 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4541 0.2425 0.5202 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5804 -1.0848 -0.1703 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1332 -2.2006 0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3396 -1.9686 1.9760 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5500 -3.3909 0.3588 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3519 -3.6134 -0.4603 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8454 -4.0066 -1.7923 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7031 -5.2317 -1.8818 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1004 -6.4933 -1.5081 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9746 -7.5878 -1.2035 N 0 0 0 0 0 0 0 0 0 0 0 0
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-6.6173 1.9658 0.0024 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7927 2.1041 0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0884 0.9877 -1.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9351 2.2593 1.8408 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8042 2.4426 2.7703 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6837 2.8708 2.0036 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9479 3.7314 1.1105 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7895 4.2883 -0.0025 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8888 5.0853 0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7625 4.7124 1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0646 4.8854 2.2717 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3581 3.6415 0.3961 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1915 3.5816 -0.7792 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4631 4.3557 -0.7013 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2923 5.8381 -0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3235 4.1915 -1.9376 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4581 2.1400 -1.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1493 2.0380 -2.2485 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9980 1.1426 -0.4398 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2804 -2.4699 -1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6502 -2.6003 0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5028 -3.9462 -0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2867 -2.0982 1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8456 -2.9522 1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.1869 -0.1723 0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.3894 -0.3834 -1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7277 0.4509 -0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7862 1.7800 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6115 1.3982 1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7208 -0.0647 2.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3341 1.6060 1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6181 0.1073 1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9580 -1.1192 -1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5772 -1.3861 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9903 -4.3154 0.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4980 -3.1718 -2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0536 -4.0857 -2.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6731 -5.0736 -1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1112 -5.3493 -2.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6475 -8.5577 -1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9150 -7.4729 -0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6824 6.6299 -3.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4141 6.8473 -2.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7347 8.1409 -0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7763 8.6512 0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5231 9.1455 -1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1943 2.6670 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5984 4.0190 -1.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0522 3.9875 0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3460 6.2198 -0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9417 6.2732 -1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6785 6.0799 0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9861 5.1105 -1.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0133 3.3560 -1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7355 4.1763 -2.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
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 2 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 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
19 21 2 0 0 0 0
16 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
25 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
33 38 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
41 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
48 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
56 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
64 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 11 1 0 0 0 0
1 71 1 0 0 0 0
1 72 1 0 0 0 0
1 73 1 0 0 0 0
2 74 1 0 0 0 0
2 75 1 0 0 0 0
3 76 1 6 0 0 0
4 77 1 0 0 0 0
4 78 1 0 0 0 0
4 79 1 0 0 0 0
5 80 1 0 0 0 0
5 81 1 0 0 0 0
6 82 1 0 0 0 0
6 83 1 0 0 0 0
7 84 1 0 0 0 0
7 85 1 0 0 0 0
8 86 1 0 0 0 0
8 87 1 0 0 0 0
9 88 1 0 0 0 0
9 89 1 0 0 0 0
10 90 1 0 0 0 0
10 91 1 0 0 0 0
11 92 1 1 0 0 0
12 93 1 0 0 0 0
12 94 1 0 0 0 0
15 95 1 0 0 0 0
16 96 1 6 0 0 0
17 97 1 0 0 0 0
17 98 1 0 0 0 0
18 99 1 0 0 0 0
18100 1 0 0 0 0
20101 1 0 0 0 0
20102 1 0 0 0 0
24103 1 0 0 0 0
25104 1 6 0 0 0
26105 1 0 0 0 0
26106 1 0 0 0 0
27107 1 6 0 0 0
28108 1 0 0 0 0
28109 1 0 0 0 0
28110 1 0 0 0 0
29111 1 0 0 0 0
29112 1 0 0 0 0
29113 1 0 0 0 0
32114 1 0 0 0 0
33115 1 6 0 0 0
34116 1 0 0 0 0
34117 1 0 0 0 0
35118 1 6 0 0 0
36119 1 0 0 0 0
36120 1 0 0 0 0
36121 1 0 0 0 0
37122 1 0 0 0 0
37123 1 0 0 0 0
37124 1 0 0 0 0
40125 1 0 0 0 0
41126 1 6 0 0 0
42127 1 6 0 0 0
43128 1 0 0 0 0
43129 1 0 0 0 0
43130 1 0 0 0 0
44131 1 0 0 0 0
44132 1 0 0 0 0
44133 1 0 0 0 0
47134 1 0 0 0 0
48135 1 6 0 0 0
49136 1 0 0 0 0
49137 1 0 0 0 0
52138 1 0 0 0 0
55139 1 0 0 0 0
56140 1 1 0 0 0
57141 1 0 0 0 0
57142 1 0 0 0 0
58143 1 1 0 0 0
59144 1 0 0 0 0
59145 1 0 0 0 0
59146 1 0 0 0 0
60147 1 0 0 0 0
60148 1 0 0 0 0
60149 1 0 0 0 0
63150 1 0 0 0 0
64151 1 6 0 0 0
65152 1 1 0 0 0
66153 1 0 0 0 0
66154 1 0 0 0 0
66155 1 0 0 0 0
67156 1 0 0 0 0
67157 1 0 0 0 0
67158 1 0 0 0 0
M END
> <DATABASE_ID>
NP0001702
> <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])[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/C50H88N8O12/c1-13-32(12)18-16-14-15-17-19-33-25-40(60)52-34(20-21-39(51)59)44(63)53-35(22-27(2)3)45(64)54-36(23-28(4)5)47(66)57-42(30(8)9)49(68)56-38(26-41(61)62)46(65)55-37(24-29(6)7)48(67)58-43(31(10)11)50(69)70-33/h27-38,42-43H,13-26H2,1-12H3,(H2,51,59)(H,52,60)(H,53,63)(H,54,64)(H,55,65)(H,56,68)(H,57,66)(H,58,67)(H,61,62)/t32-,33+,34-,35-,36+,37+,38-,42-,43-/m0/s1
> <INCHI_KEY>
RLVTUVFCUNTCND-PWKIRCGZSA-N
> <FORMULA>
C50H88N8O12
> <MOLECULAR_WEIGHT>
993.298
> <EXACT_MASS>
992.652170306
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
158
> <JCHEM_AVERAGE_POLARIZABILITY>
109.96881750649425
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(3S,6R,9S,12S,15R,18S,21S,25R)-21-(2-carbamoylethyl)-25-[(7S)-7-methylnonyl]-6,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-3,12-bis(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-9-yl]acetic acid
> <ALOGPS_LOGP>
2.60
> <JCHEM_LOGP>
4.178769973333332
> <ALOGPS_LOGS>
-5.10
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.496912327911417
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.194620478563347
> <JCHEM_POLAR_SURFACE_AREA>
310.38999999999993
> <JCHEM_REFRACTIVITY>
259.9933000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.96e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(3S,6R,9S,12S,15R,18S,21S,25R)-21-(2-carbamoylethyl)-3,12-diisopropyl-25-[(7S)-7-methylnonyl]-6,15,18-tris(2-methylpropyl)-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 NP0001702 ([Val7]lichenysin G13)
RDKit 3D
158158 0 0 0 0 0 0 0 0999 V2000
10.5891 -2.8438 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6756 -2.2565 0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1817 -0.9406 0.4690 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3856 -0.0284 0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3026 -0.2144 1.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0620 -0.9814 1.8388 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2053 -1.2891 0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7269 -0.0828 -0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9227 0.8802 0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6571 0.6528 1.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4541 0.2425 0.5202 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5804 -1.0848 -0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1332 -2.2006 0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3396 -1.9686 1.9760 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5500 -3.3909 0.3588 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3519 -3.6134 -0.4603 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8454 -4.0066 -1.7923 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7031 -5.2317 -1.8818 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1004 -6.4933 -1.5081 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9746 -7.5878 -1.2035 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1223 -6.6971 -1.4353 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5795 -4.5052 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0428 -5.2210 1.1856 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2915 -1.8241 0.4235 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8421 -2.4049 1.7017 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6095 -3.5126 2.3132 C 0 0 1 0 0 0 0 0 0 0 0 0
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-5.9908 -3.1662 2.7964 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.6243 -1.8321 0.2916 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8366 0.0956 1.2320 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4063 1.4124 0.7257 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6173 1.9658 0.0024 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7927 2.1041 0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0884 0.9877 -1.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9351 2.2593 1.8408 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8042 2.4426 2.7703 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6837 2.8708 2.0036 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9479 3.7314 1.1105 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7895 4.2883 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8888 5.0853 0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7677 5.5857 -0.1699 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9519 5.2819 1.9449 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2101 4.8039 1.8476 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3936 4.7574 3.1285 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3914 5.8000 1.3547 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1848 5.7442 0.5572 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4220 5.8154 -0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1558 7.1461 -1.1831 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4137 7.2393 -2.6622 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3580 8.3056 -0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7625 4.7124 1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0646 4.8854 2.2717 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3581 3.6415 0.3961 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1915 3.5816 -0.7792 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4631 4.3557 -0.7013 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2923 5.8381 -0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3235 4.1915 -1.9376 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4581 2.1400 -1.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1493 2.0380 -2.2485 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9980 1.1426 -0.4398 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2804 -2.4699 -1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6502 -2.6003 0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5028 -3.9462 -0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2867 -2.0982 1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8456 -2.9522 1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7177 -1.0957 -0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0886 1.0438 0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1869 -0.1723 0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8091 -0.2439 -0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9269 -0.0243 2.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0688 0.7806 1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3514 -1.9308 2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5219 -0.3083 2.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4100 -2.0335 0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8799 -1.8477 -0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3894 -0.3834 -1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7277 0.4509 -0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7862 1.7800 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6115 1.3982 1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7208 -0.0647 2.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3341 1.6060 1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6181 0.1073 1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9580 -1.1192 -1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5772 -1.3861 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9903 -4.3154 0.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1316 -2.5825 -0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4980 -3.1718 -2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0536 -4.0857 -2.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6731 -5.0736 -1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1112 -5.3493 -2.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6475 -8.5577 -1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9150 -7.4729 -0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5234 -4.8913 0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1062 -4.9374 -2.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3666 -5.7270 -0.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8576 -1.5720 2.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.7169 3.0080 1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7255 2.2540 0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2580 0.3748 -1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3946 6.7162 0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5834 6.0636 -1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1943 2.6670 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5984 4.0190 -1.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0522 3.9875 0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.9417 6.2732 -1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6785 6.0799 0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9861 5.1105 -1.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0133 3.3560 -1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7355 4.1763 -2.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
13 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 21 2 0
16 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
27 29 1 0
25 30 1 0
30 31 2 0
30 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
35 37 1 0
33 38 1 0
38 39 2 0
38 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
42 44 1 0
41 45 1 0
45 46 2 0
45 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 2 0
50 52 1 0
48 53 1 0
53 54 2 0
53 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
58 60 1 0
56 61 1 0
61 62 2 0
61 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
65 67 1 0
64 68 1 0
68 69 2 0
68 70 1 0
70 11 1 0
1 71 1 0
1 72 1 0
1 73 1 0
2 74 1 0
2 75 1 0
3 76 1 6
4 77 1 0
4 78 1 0
4 79 1 0
5 80 1 0
5 81 1 0
6 82 1 0
6 83 1 0
7 84 1 0
7 85 1 0
8 86 1 0
8 87 1 0
9 88 1 0
9 89 1 0
10 90 1 0
10 91 1 0
11 92 1 1
12 93 1 0
12 94 1 0
15 95 1 0
16 96 1 6
17 97 1 0
17 98 1 0
18 99 1 0
18100 1 0
20101 1 0
20102 1 0
24103 1 0
25104 1 6
26105 1 0
26106 1 0
27107 1 6
28108 1 0
28109 1 0
28110 1 0
29111 1 0
29112 1 0
29113 1 0
32114 1 0
33115 1 6
34116 1 0
34117 1 0
35118 1 6
36119 1 0
36120 1 0
36121 1 0
37122 1 0
37123 1 0
37124 1 0
40125 1 0
41126 1 6
42127 1 6
43128 1 0
43129 1 0
43130 1 0
44131 1 0
44132 1 0
44133 1 0
47134 1 0
48135 1 6
49136 1 0
49137 1 0
52138 1 0
55139 1 0
56140 1 1
57141 1 0
57142 1 0
58143 1 1
59144 1 0
59145 1 0
59146 1 0
60147 1 0
60148 1 0
60149 1 0
63150 1 0
64151 1 6
65152 1 1
66153 1 0
66154 1 0
66155 1 0
67156 1 0
67157 1 0
67158 1 0
M END
PDB for NP0001702 ([Val7]lichenysin G13)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 10.589 -2.844 -0.079 0.00 0.00 C+0 HETATM 2 C UNK 0 9.676 -2.256 0.996 0.00 0.00 C+0 HETATM 3 C UNK 0 9.182 -0.941 0.469 0.00 0.00 C+0 HETATM 4 C UNK 0 10.386 -0.028 0.208 0.00 0.00 C+0 HETATM 5 C UNK 0 8.303 -0.214 1.452 0.00 0.00 C+0 HETATM 6 C UNK 0 7.062 -0.981 1.839 0.00 0.00 C+0 HETATM 7 C UNK 0 6.205 -1.289 0.637 0.00 0.00 C+0 HETATM 8 C UNK 0 5.727 -0.083 -0.107 0.00 0.00 C+0 HETATM 9 C UNK 0 4.923 0.880 0.615 0.00 0.00 C+0 HETATM 10 C UNK 0 3.657 0.653 1.266 0.00 0.00 C+0 HETATM 11 C UNK 0 2.454 0.243 0.520 0.00 0.00 C+0 HETATM 12 C UNK 0 2.580 -1.085 -0.170 0.00 0.00 C+0 HETATM 13 C UNK 0 2.133 -2.201 0.745 0.00 0.00 C+0 HETATM 14 O UNK 0 2.340 -1.969 1.976 0.00 0.00 O+0 HETATM 15 N UNK 0 1.550 -3.391 0.359 0.00 0.00 N+0 HETATM 16 C UNK 0 0.352 -3.613 -0.460 0.00 0.00 C+0 HETATM 17 C UNK 0 0.845 -4.007 -1.792 0.00 0.00 C+0 HETATM 18 C UNK 0 1.703 -5.232 -1.882 0.00 0.00 C+0 HETATM 19 C UNK 0 1.100 -6.493 -1.508 0.00 0.00 C+0 HETATM 20 N UNK 0 1.975 -7.588 -1.204 0.00 0.00 N+0 HETATM 21 O UNK 0 -0.122 -6.697 -1.435 0.00 0.00 O+0 HETATM 22 C UNK 0 -0.580 -4.505 0.245 0.00 0.00 C+0 HETATM 23 O UNK 0 -0.043 -5.221 1.186 0.00 0.00 O+0 HETATM 24 N UNK 0 -1.956 -4.686 0.045 0.00 0.00 N+0 HETATM 25 C UNK 0 -2.734 -4.659 -1.161 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.706 -5.875 -1.157 0.00 0.00 C+0 HETATM 27 C UNK 0 -4.512 -5.854 -2.411 0.00 0.00 C+0 HETATM 28 C UNK 0 -5.471 -7.053 -2.370 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.599 -6.105 -3.595 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.467 -3.421 -1.458 0.00 0.00 C+0 HETATM 31 O UNK 0 -3.213 -2.941 -2.652 0.00 0.00 O+0 HETATM 32 N UNK 0 -4.377 -2.665 -0.722 0.00 0.00 N+0 HETATM 33 C UNK 0 -4.292 -1.824 0.424 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.842 -2.405 1.702 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.609 -3.513 2.313 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.823 -3.868 3.603 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.991 -3.166 2.796 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.619 -1.135 0.672 0.00 0.00 C+0 HETATM 39 O UNK 0 -6.624 -1.832 0.292 0.00 0.00 O+0 HETATM 40 N UNK 0 -5.837 0.096 1.232 0.00 0.00 N+0 HETATM 41 C UNK 0 -5.406 1.412 0.726 0.00 0.00 C+0 HETATM 42 C UNK 0 -6.617 1.966 0.002 0.00 0.00 C+0 HETATM 43 C UNK 0 -7.793 2.104 0.971 0.00 0.00 C+0 HETATM 44 C UNK 0 -7.088 0.988 -1.059 0.00 0.00 C+0 HETATM 45 C UNK 0 -4.935 2.259 1.841 0.00 0.00 C+0 HETATM 46 O UNK 0 -5.804 2.443 2.770 0.00 0.00 O+0 HETATM 47 N UNK 0 -3.684 2.871 2.004 0.00 0.00 N+0 HETATM 48 C UNK 0 -2.948 3.731 1.111 0.00 0.00 C+0 HETATM 49 C UNK 0 -3.789 4.288 -0.003 0.00 0.00 C+0 HETATM 50 C UNK 0 -4.889 5.085 0.581 0.00 0.00 C+0 HETATM 51 O UNK 0 -5.768 5.586 -0.170 0.00 0.00 O+0 HETATM 52 O UNK 0 -4.952 5.282 1.945 0.00 0.00 O+0 HETATM 53 C UNK 0 -2.210 4.804 1.848 0.00 0.00 C+0 HETATM 54 O UNK 0 -2.394 4.757 3.128 0.00 0.00 O+0 HETATM 55 N UNK 0 -1.391 5.800 1.355 0.00 0.00 N+0 HETATM 56 C UNK 0 -0.185 5.744 0.557 0.00 0.00 C+0 HETATM 57 C UNK 0 -0.422 5.815 -0.908 0.00 0.00 C+0 HETATM 58 C UNK 0 -1.156 7.146 -1.183 0.00 0.00 C+0 HETATM 59 C UNK 0 -1.414 7.239 -2.662 0.00 0.00 C+0 HETATM 60 C UNK 0 -0.358 8.306 -0.659 0.00 0.00 C+0 HETATM 61 C UNK 0 0.763 4.712 1.022 0.00 0.00 C+0 HETATM 62 O UNK 0 1.065 4.885 2.272 0.00 0.00 O+0 HETATM 63 N UNK 0 1.358 3.642 0.396 0.00 0.00 N+0 HETATM 64 C UNK 0 2.192 3.582 -0.779 0.00 0.00 C+0 HETATM 65 C UNK 0 3.463 4.356 -0.701 0.00 0.00 C+0 HETATM 66 C UNK 0 3.292 5.838 -0.471 0.00 0.00 C+0 HETATM 67 C UNK 0 4.324 4.191 -1.938 0.00 0.00 C+0 HETATM 68 C UNK 0 2.458 2.140 -1.171 0.00 0.00 C+0 HETATM 69 O UNK 0 3.149 2.038 -2.248 0.00 0.00 O+0 HETATM 70 O UNK 0 1.998 1.143 -0.440 0.00 0.00 O+0 HETATM 71 H UNK 0 10.280 -2.470 -1.087 0.00 0.00 H+0 HETATM 72 H UNK 0 11.650 -2.600 0.126 0.00 0.00 H+0 HETATM 73 H UNK 0 10.503 -3.946 -0.112 0.00 0.00 H+0 HETATM 74 H UNK 0 10.287 -2.098 1.910 0.00 0.00 H+0 HETATM 75 H UNK 0 8.846 -2.952 1.136 0.00 0.00 H+0 HETATM 76 H UNK 0 8.718 -1.096 -0.518 0.00 0.00 H+0 HETATM 77 H UNK 0 10.089 1.044 0.210 0.00 0.00 H+0 HETATM 78 H UNK 0 11.187 -0.172 0.957 0.00 0.00 H+0 HETATM 79 H UNK 0 10.809 -0.244 -0.813 0.00 0.00 H+0 HETATM 80 H UNK 0 8.927 -0.024 2.366 0.00 0.00 H+0 HETATM 81 H UNK 0 8.069 0.781 1.033 0.00 0.00 H+0 HETATM 82 H UNK 0 7.351 -1.931 2.313 0.00 0.00 H+0 HETATM 83 H UNK 0 6.522 -0.308 2.563 0.00 0.00 H+0 HETATM 84 H UNK 0 5.410 -2.034 0.877 0.00 0.00 H+0 HETATM 85 H UNK 0 6.880 -1.848 -0.080 0.00 0.00 H+0 HETATM 86 H UNK 0 5.389 -0.383 -1.111 0.00 0.00 H+0 HETATM 87 H UNK 0 6.728 0.451 -0.383 0.00 0.00 H+0 HETATM 88 H UNK 0 4.786 1.780 -0.092 0.00 0.00 H+0 HETATM 89 H UNK 0 5.612 1.398 1.398 0.00 0.00 H+0 HETATM 90 H UNK 0 3.721 -0.065 2.153 0.00 0.00 H+0 HETATM 91 H UNK 0 3.334 1.606 1.840 0.00 0.00 H+0 HETATM 92 H UNK 0 1.618 0.107 1.319 0.00 0.00 H+0 HETATM 93 H UNK 0 1.958 -1.119 -1.107 0.00 0.00 H+0 HETATM 94 H UNK 0 3.577 -1.386 -0.487 0.00 0.00 H+0 HETATM 95 H UNK 0 1.990 -4.315 0.679 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.132 -2.583 -0.620 0.00 0.00 H+0 HETATM 97 H UNK 0 1.498 -3.172 -2.208 0.00 0.00 H+0 HETATM 98 H UNK 0 0.054 -4.086 -2.573 0.00 0.00 H+0 HETATM 99 H UNK 0 2.673 -5.074 -1.300 0.00 0.00 H+0 HETATM 100 H UNK 0 2.111 -5.349 -2.942 0.00 0.00 H+0 HETATM 101 H UNK 0 1.648 -8.558 -1.415 0.00 0.00 H+0 HETATM 102 H UNK 0 2.915 -7.473 -0.787 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.523 -4.891 0.917 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.106 -4.937 -2.056 0.00 0.00 H+0 HETATM 105 H UNK 0 -4.367 -5.727 -0.259 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.090 -6.761 -1.026 0.00 0.00 H+0 HETATM 107 H UNK 0 -5.088 -4.929 -2.556 0.00 0.00 H+0 HETATM 108 H UNK 0 -5.885 -7.265 -3.371 0.00 0.00 H+0 HETATM 109 H UNK 0 -6.312 -6.779 -1.684 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.929 -7.914 -1.960 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.442 -5.191 -4.186 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.626 -6.477 -3.235 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.991 -6.931 -4.253 0.00 0.00 H+0 HETATM 114 H UNK 0 -5.406 -2.703 -1.116 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.608 -0.911 0.269 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.858 -1.572 2.503 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.757 -2.673 1.700 0.00 0.00 H+0 HETATM 118 H UNK 0 -4.690 -4.441 1.752 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.101 -3.083 4.338 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.190 -4.825 3.975 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.747 -3.834 3.402 0.00 0.00 H+0 HETATM 122 H UNK 0 -6.103 -3.605 3.835 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.807 -3.674 2.232 0.00 0.00 H+0 HETATM 124 H UNK 0 -6.144 -2.085 2.948 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.385 0.157 2.144 0.00 0.00 H+0 HETATM 126 H UNK 0 -4.627 1.267 -0.056 0.00 0.00 H+0 HETATM 127 H UNK 0 -6.467 2.933 -0.472 0.00 0.00 H+0 HETATM 128 H UNK 0 -7.717 3.008 1.604 0.00 0.00 H+0 HETATM 129 H UNK 0 -8.726 2.254 0.370 0.00 0.00 H+0 HETATM 130 H UNK 0 -7.966 1.223 1.581 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.482 1.591 -1.899 0.00 0.00 H+0 HETATM 132 H UNK 0 -6.258 0.375 -1.470 0.00 0.00 H+0 HETATM 133 H UNK 0 -7.931 0.369 -0.706 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.172 2.690 2.927 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.146 3.091 0.648 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.214 3.536 -0.657 0.00 0.00 H+0 HETATM 137 H UNK 0 -3.146 4.961 -0.644 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.986 6.232 2.337 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.700 6.802 1.610 0.00 0.00 H+0 HETATM 140 H UNK 0 0.395 6.716 0.750 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.913 4.990 -1.389 0.00 0.00 H+0 HETATM 142 H UNK 0 0.583 6.064 -1.379 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.102 7.093 -0.650 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.349 8.284 -3.038 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.682 6.630 -3.254 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.414 6.847 -2.948 0.00 0.00 H+0 HETATM 147 H UNK 0 0.735 8.141 -0.666 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.776 8.651 0.289 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.523 9.146 -1.400 0.00 0.00 H+0 HETATM 150 H UNK 0 1.194 2.667 0.840 0.00 0.00 H+0 HETATM 151 H UNK 0 1.598 4.019 -1.624 0.00 0.00 H+0 HETATM 152 H UNK 0 4.052 3.987 0.161 0.00 0.00 H+0 HETATM 153 H UNK 0 4.346 6.220 -0.275 0.00 0.00 H+0 HETATM 154 H UNK 0 2.942 6.273 -1.427 0.00 0.00 H+0 HETATM 155 H UNK 0 2.679 6.080 0.408 0.00 0.00 H+0 HETATM 156 H UNK 0 4.986 5.111 -1.970 0.00 0.00 H+0 HETATM 157 H UNK 0 5.013 3.356 -1.845 0.00 0.00 H+0 HETATM 158 H UNK 0 3.736 4.176 -2.876 0.00 0.00 H+0 CONECT 1 2 71 72 73 CONECT 2 1 3 74 75 CONECT 3 2 4 5 76 CONECT 4 3 77 78 79 CONECT 5 3 6 80 81 CONECT 6 5 7 82 83 CONECT 7 6 8 84 85 CONECT 8 7 9 86 87 CONECT 9 8 10 88 89 CONECT 10 9 11 90 91 CONECT 11 10 12 70 92 CONECT 12 11 13 93 94 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 95 CONECT 16 15 17 22 96 CONECT 17 16 18 97 98 CONECT 18 17 19 99 100 CONECT 19 18 20 21 CONECT 20 19 101 102 CONECT 21 19 CONECT 22 16 23 24 CONECT 23 22 CONECT 24 22 25 103 CONECT 25 24 26 30 104 CONECT 26 25 27 105 106 CONECT 27 26 28 29 107 CONECT 28 27 108 109 110 CONECT 29 27 111 112 113 CONECT 30 25 31 32 CONECT 31 30 CONECT 32 30 33 114 CONECT 33 32 34 38 115 CONECT 34 33 35 116 117 CONECT 35 34 36 37 118 CONECT 36 35 119 120 121 CONECT 37 35 122 123 124 CONECT 38 33 39 40 CONECT 39 38 CONECT 40 38 41 125 CONECT 41 40 42 45 126 CONECT 42 41 43 44 127 CONECT 43 42 128 129 130 CONECT 44 42 131 132 133 CONECT 45 41 46 47 CONECT 46 45 CONECT 47 45 48 134 CONECT 48 47 49 53 135 CONECT 49 48 50 136 137 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 138 CONECT 53 48 54 55 CONECT 54 53 CONECT 55 53 56 139 CONECT 56 55 57 61 140 CONECT 57 56 58 141 142 CONECT 58 57 59 60 143 CONECT 59 58 144 145 146 CONECT 60 58 147 148 149 CONECT 61 56 62 63 CONECT 62 61 CONECT 63 61 64 150 CONECT 64 63 65 68 151 CONECT 65 64 66 67 152 CONECT 66 65 153 154 155 CONECT 67 65 156 157 158 CONECT 68 64 69 70 CONECT 69 68 CONECT 70 68 11 CONECT 71 1 CONECT 72 1 CONECT 73 1 CONECT 74 2 CONECT 75 2 CONECT 76 3 CONECT 77 4 CONECT 78 4 CONECT 79 4 CONECT 80 5 CONECT 81 5 CONECT 82 6 CONECT 83 6 CONECT 84 7 CONECT 85 7 CONECT 86 8 CONECT 87 8 CONECT 88 9 CONECT 89 9 CONECT 90 10 CONECT 91 10 CONECT 92 11 CONECT 93 12 CONECT 94 12 CONECT 95 15 CONECT 96 16 CONECT 97 17 CONECT 98 17 CONECT 99 18 CONECT 100 18 CONECT 101 20 CONECT 102 20 CONECT 103 24 CONECT 104 25 CONECT 105 26 CONECT 106 26 CONECT 107 27 CONECT 108 28 CONECT 109 28 CONECT 110 28 CONECT 111 29 CONECT 112 29 CONECT 113 29 CONECT 114 32 CONECT 115 33 CONECT 116 34 CONECT 117 34 CONECT 118 35 CONECT 119 36 CONECT 120 36 CONECT 121 36 CONECT 122 37 CONECT 123 37 CONECT 124 37 CONECT 125 40 CONECT 126 41 CONECT 127 42 CONECT 128 43 CONECT 129 43 CONECT 130 43 CONECT 131 44 CONECT 132 44 CONECT 133 44 CONECT 134 47 CONECT 135 48 CONECT 136 49 CONECT 137 49 CONECT 138 52 CONECT 139 55 CONECT 140 56 CONECT 141 57 CONECT 142 57 CONECT 143 58 CONECT 144 59 CONECT 145 59 CONECT 146 59 CONECT 147 60 CONECT 148 60 CONECT 149 60 CONECT 150 63 CONECT 151 64 CONECT 152 65 CONECT 153 66 CONECT 154 66 CONECT 155 66 CONECT 156 67 CONECT 157 67 CONECT 158 67 MASTER 0 0 0 0 0 0 0 0 158 0 316 0 END SMILES for NP0001702 ([Val7]lichenysin G13)[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])[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 NP0001702 ([Val7]lichenysin G13)InChI=1S/C50H88N8O12/c1-13-32(12)18-16-14-15-17-19-33-25-40(60)52-34(20-21-39(51)59)44(63)53-35(22-27(2)3)45(64)54-36(23-28(4)5)47(66)57-42(30(8)9)49(68)56-38(26-41(61)62)46(65)55-37(24-29(6)7)48(67)58-43(31(10)11)50(69)70-33/h27-38,42-43H,13-26H2,1-12H3,(H2,51,59)(H,52,60)(H,53,63)(H,54,64)(H,55,65)(H,56,68)(H,57,66)(H,58,67)(H,61,62)/t32-,33+,34-,35-,36+,37+,38-,42-,43-/m0/s1 3D Structure for NP0001702 ([Val7]lichenysin G13) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C50H88N8O12 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 993.2980 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 992.65217 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(3S,6R,9S,12S,15R,18S,21S,25R)-21-(2-carbamoylethyl)-25-[(7S)-7-methylnonyl]-6,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-3,12-bis(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-9-yl]acetic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(3S,6R,9S,12S,15R,18S,21S,25R)-21-(2-carbamoylethyl)-3,12-diisopropyl-25-[(7S)-7-methylnonyl]-6,15,18-tris(2-methylpropyl)-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)CCCCCCC1CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)O1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C50H88N8O12/c1-13-32(12)18-16-14-15-17-19-33-25-40(60)52-34(20-21-39(51)59)44(63)53-35(22-27(2)3)45(64)54-36(23-28(4)5)47(66)57-42(30(8)9)49(68)56-38(26-41(61)62)46(65)55-37(24-29(6)7)48(67)58-43(31(10)11)50(69)70-33/h27-38,42-43H,13-26H2,1-12H3,(H2,51,59)(H,52,60)(H,53,63)(H,54,64)(H,55,65)(H,56,68)(H,57,66)(H,58,67)(H,61,62)/t32?,33?,34-,35-,36+,37+,38-,42-,43-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RLVTUVFCUNTCND-PWKIRCGZSA-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 | NPA003905 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 8900010 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 10724677 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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