Showing NP-Card for Leucocin B-TA11A (NP0022465)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:38:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:39:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022465 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Leucocin B-TA11A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Leucocin B-TA11A is found in Leuconostoc carnosum. Leucocin B-TA11A was first documented in 1994 (PMID: 7765496). Based on a literature review very few articles have been published on 3-{[2-({2-[(6-amino-2-{[2-({2-[(2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene)amino]-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene}amino)-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxyhexylidene)amino]-1,3-dihydroxypropylidene}amino)-1-hydroxypropylidene]amino}-3-{[2-(C-hydroxycarbonimidoyl)-1-{[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}propanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022465 (Leucocin B-TA11A)
Mrv1652307042108083D
154154 0 0 0 0 999 V2000
18.6370 -0.5882 2.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1940 0.4296 1.6198 S 0 0 0 0 0 0 0 0 0 0 0 0
16.7484 0.3856 -0.1271 C 0 0 1 0 0 0 0 0 0 0 0 0
16.2851 -1.0000 -0.5331 C 0 0 1 0 0 0 0 0 0 0 0 0
15.0737 -1.4226 0.2745 C 0 0 1 0 0 0 0 0 0 0 0 0
15.4078 -1.4309 1.6964 N 0 0 1 0 0 0 0 0 0 0 0 0
13.8859 -0.5970 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4405 0.1157 0.9982 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1935 -0.5367 -1.1983 N 0 0 0 0 0 0 0 0 0 0 0 0
12.0042 0.3047 -1.3580 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0227 1.0982 -2.6019 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1005 0.3666 -3.8633 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1646 -1.0182 -4.0722 N 0 0 0 0 0 0 0 0 0 0 0 0
12.1118 1.0780 -4.9389 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7817 -0.4806 -1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7024 -1.6769 -1.3823 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6578 0.1584 -0.4448 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4399 -0.5503 -0.1203 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4835 -0.9652 1.3576 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6773 -1.8498 1.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5694 -3.2403 1.4049 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7583 -1.3270 1.8832 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2546 0.2214 -0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2467 0.8928 -1.5434 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1138 0.2372 0.3461 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8901 0.9816 0.0409 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0366 2.3556 0.7277 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8950 3.2737 0.5642 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3379 4.8438 1.4004 S 0 0 0 0 0 0 0 0 0 0 0 0
5.7024 5.5839 0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6903 0.3135 0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8527 -0.6894 1.2688 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3746 0.6510 0.1472 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1837 -0.0773 0.6853 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2121 0.9090 1.1807 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0435 0.5065 1.8227 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9296 -0.3461 3.0606 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1870 0.3483 4.1820 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1382 -0.5810 5.2999 N 0 0 2 0 0 0 0 0 0 0 0 0
0.6699 -0.9193 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3781 -0.8959 -1.4847 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4843 -1.6809 -0.3801 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1565 -2.5438 -1.2877 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2480 -2.0775 -2.7336 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0157 -1.9566 -3.3013 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4730 -2.9129 -0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6030 -3.2236 0.4771 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6205 -2.9284 -1.5538 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9330 -3.2606 -1.0247 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8126 -3.9436 -2.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5700 -1.9142 -0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8537 -0.9167 -0.8719 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8765 -1.8537 -0.2409 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6070 -0.6952 0.1332 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7592 0.5921 0.1524 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6909 0.5336 1.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5926 -0.4202 1.9784 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7158 1.5198 1.2638 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8016 -0.4221 -0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1088 -1.2201 -1.5977 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6295 0.6884 -0.3925 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.8297 0.9535 -1.2181 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.6135 2.2224 -1.9762 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.7238 2.6107 -2.8319 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9936 1.9567 -4.0540 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.5002 3.5665 -2.4999 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0516 0.8820 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9169 0.6684 0.8279 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.3667 1.0211 -0.8845 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.5052 0.9292 -0.0109 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.1757 2.2613 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7535 3.2342 -0.4611 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.5177 -0.0709 -0.5605 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.6854 -0.1495 0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.7619 0.7051 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.8888 0.6639 0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.9575 -0.2632 1.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.1055 -0.2794 2.7206 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.9115 -1.1077 2.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.7725 -1.0676 1.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3586 -1.5930 2.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2490 -0.0749 2.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2246 -0.7270 1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9894 1.1581 -0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6542 0.6495 -0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9896 -1.0000 -1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0710 -1.7505 -0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8928 -2.4893 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9322 -0.5683 2.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8550 -2.2332 2.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5339 -1.0992 -2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0566 1.0367 -0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1503 1.8261 -2.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9179 1.7865 -2.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2861 -1.5810 -4.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0389 -1.5569 -4.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7151 1.1835 -0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4162 -1.5300 -0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5993 -0.0984 2.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5809 -1.5697 1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4239 -3.8276 1.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6297 -3.6773 1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1031 -0.2954 1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9073 1.2138 -1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1462 2.0953 1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0094 2.7606 0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6509 3.5012 -0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9787 2.8651 1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6282 5.5769 1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4254 6.6360 0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8268 5.0666 -0.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1766 1.4303 -0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6181 -0.7730 1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0856 1.5926 0.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 1.6535 1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4409 1.5237 2.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8916 0.2169 1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9903 -0.4732 3.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5657 -1.3716 2.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7592 1.2368 4.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8054 0.7222 3.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0471 -0.7342 5.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6573 -0.4425 5.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9800 -1.6495 0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4706 -3.4619 -1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7207 -2.9530 -3.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8561 -1.1684 -2.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5254 -2.8076 -3.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5669 -2.6869 -2.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7965 -3.7898 -0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7295 -4.3117 -1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0337 -3.1662 -2.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2895 -4.8093 -2.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4036 -2.7764 -0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8450 -0.8397 1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4156 1.4332 0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3833 0.8091 -0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1918 1.6715 2.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4083 1.3314 0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8819 0.1290 -1.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2869 3.0438 -1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7147 2.0505 -2.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6397 2.4278 -4.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5090 1.0580 -4.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5506 1.1869 -1.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2299 0.6188 0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0476 2.4032 0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8727 0.2331 -1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0136 -1.0788 -0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.6891 1.4268 -0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.6963 1.3479 0.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.2132 -0.9318 3.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.9790 -1.8265 2.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9603 -1.7558 1.5494 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
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 2 0 0 0 0
7 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
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10 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
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18 19 1 0 0 0 0
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20 22 2 0 0 0 0
18 23 1 0 0 0 0
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44 45 1 0 0 0 0
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46 47 2 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 2 0 0 0 0
51 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
56 57 2 0 0 0 0
56 58 1 0 0 0 0
54 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 2 0 0 0 0
62 67 1 0 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
70 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
77 78 1 0 0 0 0
77 79 1 0 0 0 0
79 80 2 0 0 0 0
80 74 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
3 84 1 0 0 0 0
3 85 1 0 0 0 0
4 86 1 0 0 0 0
4 87 1 0 0 0 0
5 88 1 6 0 0 0
6 89 1 0 0 0 0
6 90 1 0 0 0 0
9 91 1 0 0 0 0
10 92 1 1 0 0 0
11 93 1 0 0 0 0
11 94 1 0 0 0 0
13 95 1 0 0 0 0
13 96 1 0 0 0 0
17 97 1 0 0 0 0
18 98 1 6 0 0 0
19 99 1 0 0 0 0
19100 1 0 0 0 0
21101 1 0 0 0 0
21102 1 0 0 0 0
25103 1 0 0 0 0
26104 1 6 0 0 0
27105 1 0 0 0 0
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30109 1 0 0 0 0
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50131 1 0 0 0 0
50132 1 0 0 0 0
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80154 1 0 0 0 0
M END
3D MOL for NP0022465 (Leucocin B-TA11A)
RDKit 3D
154154 0 0 0 0 0 0 0 0999 V2000
18.6370 -0.5882 2.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1940 0.4296 1.6198 S 0 0 0 0 0 0 0 0 0 0 0 0
16.7484 0.3856 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2851 -1.0000 -0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0737 -1.4226 0.2745 C 0 0 1 0 0 0 0 0 0 0 0 0
15.4078 -1.4309 1.6964 N 0 0 0 0 0 0 0 0 0 0 0 0
13.8859 -0.5970 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4405 0.1157 0.9982 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1935 -0.5367 -1.1983 N 0 0 0 0 0 0 0 0 0 0 0 0
12.0042 0.3047 -1.3580 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0227 1.0982 -2.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1005 0.3666 -3.8633 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1646 -1.0182 -4.0722 N 0 0 0 0 0 0 0 0 0 0 0 0
12.1118 1.0780 -4.9389 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7817 -0.4806 -1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7024 -1.6769 -1.3823 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6578 0.1584 -0.4448 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4399 -0.5503 -0.1203 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4835 -0.9652 1.3576 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6773 -1.8498 1.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5694 -3.2403 1.4049 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7583 -1.3270 1.8832 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2546 0.2214 -0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2467 0.8928 -1.5434 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1138 0.2372 0.3461 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8901 0.9816 0.0409 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0366 2.3556 0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8950 3.2737 0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3379 4.8438 1.4004 S 0 0 0 0 0 0 0 0 0 0 0 0
5.7024 5.5839 0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6903 0.3135 0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8527 -0.6894 1.2688 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3746 0.6510 0.1472 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1837 -0.0773 0.6853 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2121 0.9090 1.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0435 0.5065 1.8227 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9296 -0.3461 3.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1870 0.3483 4.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1382 -0.5810 5.2999 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6699 -0.9193 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3781 -0.8959 -1.4847 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4843 -1.6809 -0.3801 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1565 -2.5438 -1.2877 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2480 -2.0775 -2.7336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0157 -1.9566 -3.3013 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4730 -2.9129 -0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6030 -3.2236 0.4771 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6205 -2.9284 -1.5538 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9330 -3.2606 -1.0247 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8126 -3.9436 -2.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5700 -1.9142 -0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8537 -0.9167 -0.8719 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8765 -1.8537 -0.2409 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6070 -0.6952 0.1332 C 0 0 1 0 0 0 0 0 0 0 0 0
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10.4239 -3.8276 1.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.9787 2.8651 1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6282 5.5769 1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4254 6.6360 0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8268 5.0666 -0.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
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7 8 2 0
7 9 1 0
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10 11 1 0
11 12 1 0
12 13 1 0
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10 15 1 0
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15 17 1 0
17 18 1 0
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18 23 1 0
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6 89 1 0
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21101 1 0
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25103 1 0
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27105 1 0
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28107 1 0
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30109 1 0
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30111 1 0
33112 1 0
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42124 1 0
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58138 1 0
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73148 1 0
73149 1 0
75150 1 0
76151 1 0
78152 1 0
79153 1 0
80154 1 0
M END
3D SDF for NP0022465 (Leucocin B-TA11A)
Mrv1652307042108083D
154154 0 0 0 0 999 V2000
18.6370 -0.5882 2.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1940 0.4296 1.6198 S 0 0 0 0 0 0 0 0 0 0 0 0
16.7484 0.3856 -0.1271 C 0 0 1 0 0 0 0 0 0 0 0 0
16.2851 -1.0000 -0.5331 C 0 0 1 0 0 0 0 0 0 0 0 0
15.0737 -1.4226 0.2745 C 0 0 1 0 0 0 0 0 0 0 0 0
15.4078 -1.4309 1.6964 N 0 0 1 0 0 0 0 0 0 0 0 0
13.8859 -0.5970 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4405 0.1157 0.9982 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1935 -0.5367 -1.1983 N 0 0 0 0 0 0 0 0 0 0 0 0
12.0042 0.3047 -1.3580 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0227 1.0982 -2.6019 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1005 0.3666 -3.8633 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1646 -1.0182 -4.0722 N 0 0 0 0 0 0 0 0 0 0 0 0
12.1118 1.0780 -4.9389 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7817 -0.4806 -1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7024 -1.6769 -1.3823 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6578 0.1584 -0.4448 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4399 -0.5503 -0.1203 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4835 -0.9652 1.3576 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6773 -1.8498 1.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5694 -3.2403 1.4049 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7583 -1.3270 1.8832 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2546 0.2214 -0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2467 0.8928 -1.5434 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1138 0.2372 0.3461 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8901 0.9816 0.0409 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0366 2.3556 0.7277 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8950 3.2737 0.5642 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3379 4.8438 1.4004 S 0 0 0 0 0 0 0 0 0 0 0 0
5.7024 5.5839 0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6903 0.3135 0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8527 -0.6894 1.2688 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3746 0.6510 0.1472 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1837 -0.0773 0.6853 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2121 0.9090 1.1807 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0435 0.5065 1.8227 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.1870 0.3483 4.1820 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1382 -0.5810 5.2999 N 0 0 2 0 0 0 0 0 0 0 0 0
0.6699 -0.9193 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0157 -1.9566 -3.3013 O 0 0 0 0 0 0 0 0 0 0 0 0
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18.3586 -1.5930 2.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
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17.0710 -1.7505 -0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8928 -2.4893 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9322 -0.5683 2.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8550 -2.2332 2.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5339 -1.0992 -2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0566 1.0367 -0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.0389 -1.5569 -4.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7151 1.1835 -0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4162 -1.5300 -0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5993 -0.0984 2.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5809 -1.5697 1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4239 -3.8276 1.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6297 -3.6773 1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1031 -0.2954 1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9073 1.2138 -1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1462 2.0953 1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0094 2.7606 0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6509 3.5012 -0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9787 2.8651 1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6282 5.5769 1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4254 6.6360 0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8268 5.0666 -0.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1766 1.4303 -0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6181 -0.7730 1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
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-15.9603 -1.7558 1.5494 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
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 2 0 0 0 0
7 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
12 14 2 0 0 0 0
10 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
18 23 1 0 0 0 0
23 24 2 0 0 0 0
23 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
28 29 1 0 0 0 0
29 30 1 0 0 0 0
26 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
34 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
43 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 2 0 0 0 0
51 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
56 57 2 0 0 0 0
56 58 1 0 0 0 0
54 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 2 0 0 0 0
62 67 1 0 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
70 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
77 78 1 0 0 0 0
77 79 1 0 0 0 0
79 80 2 0 0 0 0
80 74 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
3 84 1 0 0 0 0
3 85 1 0 0 0 0
4 86 1 0 0 0 0
4 87 1 0 0 0 0
5 88 1 6 0 0 0
6 89 1 0 0 0 0
6 90 1 0 0 0 0
9 91 1 0 0 0 0
10 92 1 1 0 0 0
11 93 1 0 0 0 0
11 94 1 0 0 0 0
13 95 1 0 0 0 0
13 96 1 0 0 0 0
17 97 1 0 0 0 0
18 98 1 6 0 0 0
19 99 1 0 0 0 0
19100 1 0 0 0 0
21101 1 0 0 0 0
21102 1 0 0 0 0
25103 1 0 0 0 0
26104 1 6 0 0 0
27105 1 0 0 0 0
27106 1 0 0 0 0
28107 1 0 0 0 0
28108 1 0 0 0 0
30109 1 0 0 0 0
30110 1 0 0 0 0
30111 1 0 0 0 0
33112 1 0 0 0 0
34113 1 1 0 0 0
35114 1 0 0 0 0
35115 1 0 0 0 0
36116 1 0 0 0 0
36117 1 0 0 0 0
37118 1 0 0 0 0
37119 1 0 0 0 0
38120 1 0 0 0 0
38121 1 0 0 0 0
39122 1 0 0 0 0
39123 1 0 0 0 0
42124 1 0 0 0 0
43125 1 6 0 0 0
44126 1 0 0 0 0
44127 1 0 0 0 0
45128 1 0 0 0 0
48129 1 0 0 0 0
49130 1 1 0 0 0
50131 1 0 0 0 0
50132 1 0 0 0 0
50133 1 0 0 0 0
53134 1 0 0 0 0
54135 1 1 0 0 0
55136 1 0 0 0 0
55137 1 0 0 0 0
58138 1 0 0 0 0
61139 1 0 0 0 0
62140 1 6 0 0 0
63141 1 0 0 0 0
63142 1 0 0 0 0
65143 1 0 0 0 0
65144 1 0 0 0 0
69145 1 0 0 0 0
70146 1 1 0 0 0
71147 1 0 0 0 0
73148 1 0 0 0 0
73149 1 0 0 0 0
75150 1 0 0 0 0
76151 1 0 0 0 0
78152 1 0 0 0 0
79153 1 0 0 0 0
80154 1 0 0 0 0
M END
> <DATABASE_ID>
NP0022465
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)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])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])O[H])C([H])([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C([H])=O)C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C(=O)N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C47H74N14O17S2/c1-23(39(70)57-33(20-38(68)69)46(77)59-30(17-35(50)65)43(74)54-25(21-62)16-24-7-9-26(64)10-8-24)53-47(78)34(22-63)61-41(72)28(6-4-5-13-48)55-42(73)29(12-15-80-3)56-44(75)32(19-37(52)67)60-45(76)31(18-36(51)66)58-40(71)27(49)11-14-79-2/h7-10,21,23,25,27-34,63-64H,4-6,11-20,22,48-49H2,1-3H3,(H2,50,65)(H2,51,66)(H2,52,67)(H,53,78)(H,54,74)(H,55,73)(H,56,75)(H,57,70)(H,58,71)(H,59,77)(H,60,76)(H,61,72)(H,68,69)/t23-,25-,27-,28+,29-,30-,31+,32+,33+,34-/m1/s1
> <INCHI_KEY>
GJULFBNAGMRDSE-UHFFFAOYSA-N
> <FORMULA>
C47H74N14O17S2
> <MOLECULAR_WEIGHT>
1171.31
> <EXACT_MASS>
1170.479779327
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
154
> <JCHEM_AVERAGE_POLARIZABILITY>
120.7441670121469
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S)-3-[(2R)-2-[(2R)-2-[(2S)-6-amino-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2R)-2-amino-4-(methylsulfanyl)butanamido]-3-carbamoylpropanamido]-3-carbamoylpropanamido]-4-(methylsulfanyl)butanamido]hexanamido]-3-hydroxypropanamido]propanamido]-3-{[(1R)-2-carbamoyl-1-{[(2R)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]carbamoyl}ethyl]carbamoyl}propanoic acid
> <ALOGPS_LOGP>
-2.68
> <JCHEM_LOGP>
-11.533450872857294
> <ALOGPS_LOGS>
-4.69
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
9.43813434878323
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5058923149758217
> <JCHEM_PKA_STRONGEST_BASIC>
10.261123358772593
> <JCHEM_POLAR_SURFACE_AREA>
538.0399999999998
> <JCHEM_REFRACTIVITY>
284.48990000000026
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.40e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-[(2R)-2-[(2R)-2-[(2S)-6-amino-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2R)-2-amino-4-(methylsulfanyl)butanamido]-3-carbamoylpropanamido]-3-carbamoylpropanamido]-4-(methylsulfanyl)butanamido]hexanamido]-3-hydroxypropanamido]propanamido]-3-{[(1R)-2-carbamoyl-1-{[(2R)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]carbamoyl}ethyl]carbamoyl}propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022465 (Leucocin B-TA11A)
RDKit 3D
154154 0 0 0 0 0 0 0 0999 V2000
18.6370 -0.5882 2.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1940 0.4296 1.6198 S 0 0 0 0 0 0 0 0 0 0 0 0
16.7484 0.3856 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2851 -1.0000 -0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0737 -1.4226 0.2745 C 0 0 1 0 0 0 0 0 0 0 0 0
15.4078 -1.4309 1.6964 N 0 0 0 0 0 0 0 0 0 0 0 0
13.8859 -0.5970 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4405 0.1157 0.9982 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1935 -0.5367 -1.1983 N 0 0 0 0 0 0 0 0 0 0 0 0
12.0042 0.3047 -1.3580 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0227 1.0982 -2.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1005 0.3666 -3.8633 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1646 -1.0182 -4.0722 N 0 0 0 0 0 0 0 0 0 0 0 0
12.1118 1.0780 -4.9389 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7817 -0.4806 -1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7024 -1.6769 -1.3823 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6578 0.1584 -0.4448 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4399 -0.5503 -0.1203 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4835 -0.9652 1.3576 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6773 -1.8498 1.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5694 -3.2403 1.4049 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7583 -1.3270 1.8832 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2546 0.2214 -0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2467 0.8928 -1.5434 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1138 0.2372 0.3461 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8901 0.9816 0.0409 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0366 2.3556 0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8950 3.2737 0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3379 4.8438 1.4004 S 0 0 0 0 0 0 0 0 0 0 0 0
5.7024 5.5839 0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6903 0.3135 0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8527 -0.6894 1.2688 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3746 0.6510 0.1472 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1837 -0.0773 0.6853 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2121 0.9090 1.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0435 0.5065 1.8227 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9296 -0.3461 3.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1870 0.3483 4.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1382 -0.5810 5.2999 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6699 -0.9193 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3781 -0.8959 -1.4847 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4843 -1.6809 -0.3801 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1565 -2.5438 -1.2877 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2480 -2.0775 -2.7336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0157 -1.9566 -3.3013 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4730 -2.9129 -0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6030 -3.2236 0.4771 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6205 -2.9284 -1.5538 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9330 -3.2606 -1.0247 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8126 -3.9436 -2.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5700 -1.9142 -0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8537 -0.9167 -0.8719 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8765 -1.8537 -0.2409 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6070 -0.6952 0.1332 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7592 0.5921 0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6909 0.5336 1.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5926 -0.4202 1.9784 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7158 1.5198 1.2638 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8016 -0.4221 -0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1088 -1.2201 -1.5977 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6295 0.6884 -0.3925 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.8297 0.9535 -1.2181 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.6135 2.2224 -1.9762 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7238 2.6107 -2.8319 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9936 1.9567 -4.0540 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.5002 3.5665 -2.4999 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0516 0.8820 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9169 0.6684 0.8279 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.3667 1.0211 -0.8845 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.5052 0.9292 -0.0109 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.1757 2.2613 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7535 3.2342 -0.4611 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.5177 -0.0709 -0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.6854 -0.1495 0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.7619 0.7051 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.8888 0.6639 0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.9575 -0.2632 1.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.1055 -0.2794 2.7206 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.9115 -1.1077 2.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.7725 -1.0676 1.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3586 -1.5930 2.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2490 -0.0749 2.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2246 -0.7270 1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9894 1.1581 -0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6542 0.6495 -0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9896 -1.0000 -1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0710 -1.7505 -0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8928 -2.4893 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9322 -0.5683 2.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8550 -2.2332 2.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5339 -1.0992 -2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0566 1.0367 -0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1503 1.8261 -2.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9179 1.7865 -2.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2861 -1.5810 -4.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0389 -1.5569 -4.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7151 1.1835 -0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4162 -1.5300 -0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5993 -0.0984 2.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5809 -1.5697 1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4239 -3.8276 1.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6297 -3.6773 1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1031 -0.2954 1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9073 1.2138 -1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1462 2.0953 1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0094 2.7606 0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6509 3.5012 -0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9787 2.8651 1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6282 5.5769 1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4254 6.6360 0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8268 5.0666 -0.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1766 1.4303 -0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6181 -0.7730 1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0856 1.5926 0.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 1.6535 1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4409 1.5237 2.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8916 0.2169 1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9903 -0.4732 3.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5657 -1.3716 2.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7592 1.2368 4.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8054 0.7222 3.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0471 -0.7342 5.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6573 -0.4425 5.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9800 -1.6495 0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4706 -3.4619 -1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7207 -2.9530 -3.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8561 -1.1684 -2.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5254 -2.8076 -3.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5669 -2.6869 -2.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7965 -3.7898 -0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7295 -4.3117 -1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0337 -3.1662 -2.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2895 -4.8093 -2.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4036 -2.7764 -0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8450 -0.8397 1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4156 1.4332 0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3833 0.8091 -0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1918 1.6715 2.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4083 1.3314 0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8819 0.1290 -1.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2869 3.0438 -1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7147 2.0505 -2.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6397 2.4278 -4.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5090 1.0580 -4.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5506 1.1869 -1.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2299 0.6188 0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0476 2.4032 0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8727 0.2331 -1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0136 -1.0788 -0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.6891 1.4268 -0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.6963 1.3479 0.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.2132 -0.9318 3.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.9790 -1.8265 2.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9603 -1.7558 1.5494 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
4 5 1 0
5 6 1 0
5 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
12 14 2 0
10 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
20 22 2 0
18 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
29 30 1 0
26 31 1 0
31 32 2 0
31 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
34 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
43 46 1 0
46 47 2 0
46 48 1 0
48 49 1 0
49 50 1 0
49 51 1 0
51 52 2 0
51 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 2 0
56 58 1 0
54 59 1 0
59 60 2 0
59 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
64 66 2 0
62 67 1 0
67 68 2 0
67 69 1 0
69 70 1 0
70 71 1 0
71 72 2 0
70 73 1 0
73 74 1 0
74 75 2 0
75 76 1 0
76 77 2 0
77 78 1 0
77 79 1 0
79 80 2 0
80 74 1 0
1 81 1 0
1 82 1 0
1 83 1 0
3 84 1 0
3 85 1 0
4 86 1 0
4 87 1 0
5 88 1 6
6 89 1 0
6 90 1 0
9 91 1 0
10 92 1 1
11 93 1 0
11 94 1 0
13 95 1 0
13 96 1 0
17 97 1 0
18 98 1 6
19 99 1 0
19100 1 0
21101 1 0
21102 1 0
25103 1 0
26104 1 6
27105 1 0
27106 1 0
28107 1 0
28108 1 0
30109 1 0
30110 1 0
30111 1 0
33112 1 0
34113 1 1
35114 1 0
35115 1 0
36116 1 0
36117 1 0
37118 1 0
37119 1 0
38120 1 0
38121 1 0
39122 1 0
39123 1 0
42124 1 0
43125 1 6
44126 1 0
44127 1 0
45128 1 0
48129 1 0
49130 1 1
50131 1 0
50132 1 0
50133 1 0
53134 1 0
54135 1 1
55136 1 0
55137 1 0
58138 1 0
61139 1 0
62140 1 6
63141 1 0
63142 1 0
65143 1 0
65144 1 0
69145 1 0
70146 1 1
71147 1 0
73148 1 0
73149 1 0
75150 1 0
76151 1 0
78152 1 0
79153 1 0
80154 1 0
M END
PDB for NP0022465 (Leucocin B-TA11A)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 18.637 -0.588 2.010 0.00 0.00 C+0 HETATM 2 S UNK 0 17.194 0.430 1.620 0.00 0.00 S+0 HETATM 3 C UNK 0 16.748 0.386 -0.127 0.00 0.00 C+0 HETATM 4 C UNK 0 16.285 -1.000 -0.533 0.00 0.00 C+0 HETATM 5 C UNK 0 15.074 -1.423 0.275 0.00 0.00 C+0 HETATM 6 N UNK 0 15.408 -1.431 1.696 0.00 0.00 N+0 HETATM 7 C UNK 0 13.886 -0.597 0.030 0.00 0.00 C+0 HETATM 8 O UNK 0 13.441 0.116 0.998 0.00 0.00 O+0 HETATM 9 N UNK 0 13.194 -0.537 -1.198 0.00 0.00 N+0 HETATM 10 C UNK 0 12.004 0.305 -1.358 0.00 0.00 C+0 HETATM 11 C UNK 0 12.023 1.098 -2.602 0.00 0.00 C+0 HETATM 12 C UNK 0 12.101 0.367 -3.863 0.00 0.00 C+0 HETATM 13 N UNK 0 12.165 -1.018 -4.072 0.00 0.00 N+0 HETATM 14 O UNK 0 12.112 1.078 -4.939 0.00 0.00 O+0 HETATM 15 C UNK 0 10.782 -0.481 -1.085 0.00 0.00 C+0 HETATM 16 O UNK 0 10.702 -1.677 -1.382 0.00 0.00 O+0 HETATM 17 N UNK 0 9.658 0.158 -0.445 0.00 0.00 N+0 HETATM 18 C UNK 0 8.440 -0.550 -0.120 0.00 0.00 C+0 HETATM 19 C UNK 0 8.483 -0.965 1.358 0.00 0.00 C+0 HETATM 20 C UNK 0 9.677 -1.850 1.567 0.00 0.00 C+0 HETATM 21 N UNK 0 9.569 -3.240 1.405 0.00 0.00 N+0 HETATM 22 O UNK 0 10.758 -1.327 1.883 0.00 0.00 O+0 HETATM 23 C UNK 0 7.255 0.221 -0.478 0.00 0.00 C+0 HETATM 24 O UNK 0 7.247 0.893 -1.543 0.00 0.00 O+0 HETATM 25 N UNK 0 6.114 0.237 0.346 0.00 0.00 N+0 HETATM 26 C UNK 0 4.890 0.982 0.041 0.00 0.00 C+0 HETATM 27 C UNK 0 5.037 2.356 0.728 0.00 0.00 C+0 HETATM 28 C UNK 0 3.895 3.274 0.564 0.00 0.00 C+0 HETATM 29 S UNK 0 4.338 4.844 1.400 0.00 0.00 S+0 HETATM 30 C UNK 0 5.702 5.584 0.471 0.00 0.00 C+0 HETATM 31 C UNK 0 3.690 0.314 0.486 0.00 0.00 C+0 HETATM 32 O UNK 0 3.853 -0.689 1.269 0.00 0.00 O+0 HETATM 33 N UNK 0 2.375 0.651 0.147 0.00 0.00 N+0 HETATM 34 C UNK 0 1.184 -0.077 0.685 0.00 0.00 C+0 HETATM 35 C UNK 0 0.212 0.909 1.181 0.00 0.00 C+0 HETATM 36 C UNK 0 -1.044 0.506 1.823 0.00 0.00 C+0 HETATM 37 C UNK 0 -0.930 -0.346 3.061 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.187 0.348 4.182 0.00 0.00 C+0 HETATM 39 N UNK 0 -0.138 -0.581 5.300 0.00 0.00 N+0 HETATM 40 C UNK 0 0.670 -0.919 -0.435 0.00 0.00 C+0 HETATM 41 O UNK 0 1.378 -0.896 -1.485 0.00 0.00 O+0 HETATM 42 N UNK 0 -0.484 -1.681 -0.380 0.00 0.00 N+0 HETATM 43 C UNK 0 -1.157 -2.544 -1.288 0.00 0.00 C+0 HETATM 44 C UNK 0 -1.248 -2.078 -2.734 0.00 0.00 C+0 HETATM 45 O UNK 0 0.016 -1.957 -3.301 0.00 0.00 O+0 HETATM 46 C UNK 0 -2.473 -2.913 -0.757 0.00 0.00 C+0 HETATM 47 O UNK 0 -2.603 -3.224 0.477 0.00 0.00 O+0 HETATM 48 N UNK 0 -3.620 -2.928 -1.554 0.00 0.00 N+0 HETATM 49 C UNK 0 -4.933 -3.261 -1.025 0.00 0.00 C+0 HETATM 50 C UNK 0 -5.813 -3.944 -2.035 0.00 0.00 C+0 HETATM 51 C UNK 0 -5.570 -1.914 -0.700 0.00 0.00 C+0 HETATM 52 O UNK 0 -4.854 -0.917 -0.872 0.00 0.00 O+0 HETATM 53 N UNK 0 -6.877 -1.854 -0.241 0.00 0.00 N+0 HETATM 54 C UNK 0 -7.607 -0.695 0.133 0.00 0.00 C+0 HETATM 55 C UNK 0 -6.759 0.592 0.152 0.00 0.00 C+0 HETATM 56 C UNK 0 -5.691 0.534 1.155 0.00 0.00 C+0 HETATM 57 O UNK 0 -5.593 -0.420 1.978 0.00 0.00 O+0 HETATM 58 O UNK 0 -4.716 1.520 1.264 0.00 0.00 O+0 HETATM 59 C UNK 0 -8.802 -0.422 -0.646 0.00 0.00 C+0 HETATM 60 O UNK 0 -9.109 -1.220 -1.598 0.00 0.00 O+0 HETATM 61 N UNK 0 -9.630 0.688 -0.393 0.00 0.00 N+0 HETATM 62 C UNK 0 -10.830 0.954 -1.218 0.00 0.00 C+0 HETATM 63 C UNK 0 -10.614 2.222 -1.976 0.00 0.00 C+0 HETATM 64 C UNK 0 -11.724 2.611 -2.832 0.00 0.00 C+0 HETATM 65 N UNK 0 -11.994 1.957 -4.054 0.00 0.00 N+0 HETATM 66 O UNK 0 -12.500 3.567 -2.500 0.00 0.00 O+0 HETATM 67 C UNK 0 -12.052 0.882 -0.422 0.00 0.00 C+0 HETATM 68 O UNK 0 -11.917 0.668 0.828 0.00 0.00 O+0 HETATM 69 N UNK 0 -13.367 1.021 -0.885 0.00 0.00 N+0 HETATM 70 C UNK 0 -14.505 0.929 -0.011 0.00 0.00 C+0 HETATM 71 C UNK 0 -15.176 2.261 0.125 0.00 0.00 C+0 HETATM 72 O UNK 0 -14.754 3.234 -0.461 0.00 0.00 O+0 HETATM 73 C UNK 0 -15.518 -0.071 -0.561 0.00 0.00 C+0 HETATM 74 C UNK 0 -16.685 -0.150 0.327 0.00 0.00 C+0 HETATM 75 C UNK 0 -17.762 0.705 0.132 0.00 0.00 C+0 HETATM 76 C UNK 0 -18.889 0.664 0.918 0.00 0.00 C+0 HETATM 77 C UNK 0 -18.957 -0.263 1.947 0.00 0.00 C+0 HETATM 78 O UNK 0 -20.105 -0.279 2.721 0.00 0.00 O+0 HETATM 79 C UNK 0 -17.912 -1.108 2.154 0.00 0.00 C+0 HETATM 80 C UNK 0 -16.773 -1.068 1.358 0.00 0.00 C+0 HETATM 81 H UNK 0 18.359 -1.593 2.393 0.00 0.00 H+0 HETATM 82 H UNK 0 19.249 -0.075 2.775 0.00 0.00 H+0 HETATM 83 H UNK 0 19.225 -0.727 1.103 0.00 0.00 H+0 HETATM 84 H UNK 0 15.989 1.158 -0.341 0.00 0.00 H+0 HETATM 85 H UNK 0 17.654 0.650 -0.714 0.00 0.00 H+0 HETATM 86 H UNK 0 15.990 -1.000 -1.582 0.00 0.00 H+0 HETATM 87 H UNK 0 17.071 -1.751 -0.383 0.00 0.00 H+0 HETATM 88 H UNK 0 14.893 -2.489 -0.020 0.00 0.00 H+0 HETATM 89 H UNK 0 14.932 -0.568 2.097 0.00 0.00 H+0 HETATM 90 H UNK 0 14.855 -2.233 2.122 0.00 0.00 H+0 HETATM 91 H UNK 0 13.534 -1.099 -2.002 0.00 0.00 H+0 HETATM 92 H UNK 0 12.057 1.037 -0.486 0.00 0.00 H+0 HETATM 93 H UNK 0 11.150 1.826 -2.644 0.00 0.00 H+0 HETATM 94 H UNK 0 12.918 1.787 -2.549 0.00 0.00 H+0 HETATM 95 H UNK 0 11.286 -1.581 -4.038 0.00 0.00 H+0 HETATM 96 H UNK 0 13.039 -1.557 -4.274 0.00 0.00 H+0 HETATM 97 H UNK 0 9.715 1.184 -0.203 0.00 0.00 H+0 HETATM 98 H UNK 0 8.416 -1.530 -0.690 0.00 0.00 H+0 HETATM 99 H UNK 0 8.599 -0.098 2.007 0.00 0.00 H+0 HETATM 100 H UNK 0 7.581 -1.570 1.566 0.00 0.00 H+0 HETATM 101 H UNK 0 10.424 -3.828 1.264 0.00 0.00 H+0 HETATM 102 H UNK 0 8.630 -3.677 1.423 0.00 0.00 H+0 HETATM 103 H UNK 0 6.103 -0.295 1.228 0.00 0.00 H+0 HETATM 104 H UNK 0 4.907 1.214 -1.031 0.00 0.00 H+0 HETATM 105 H UNK 0 5.146 2.095 1.823 0.00 0.00 H+0 HETATM 106 H UNK 0 6.009 2.761 0.419 0.00 0.00 H+0 HETATM 107 H UNK 0 3.651 3.501 -0.477 0.00 0.00 H+0 HETATM 108 H UNK 0 2.979 2.865 1.093 0.00 0.00 H+0 HETATM 109 H UNK 0 6.628 5.577 1.096 0.00 0.00 H+0 HETATM 110 H UNK 0 5.425 6.636 0.270 0.00 0.00 H+0 HETATM 111 H UNK 0 5.827 5.067 -0.504 0.00 0.00 H+0 HETATM 112 H UNK 0 2.177 1.430 -0.519 0.00 0.00 H+0 HETATM 113 H UNK 0 1.618 -0.773 1.409 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.086 1.593 0.312 0.00 0.00 H+0 HETATM 115 H UNK 0 0.803 1.654 1.824 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.441 1.524 2.288 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.892 0.217 1.233 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.990 -0.473 3.434 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.566 -1.372 2.890 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.759 1.237 4.538 0.00 0.00 H+0 HETATM 121 H UNK 0 0.805 0.722 3.885 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.047 -0.734 5.739 0.00 0.00 H+0 HETATM 123 H UNK 0 0.657 -0.443 5.926 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.980 -1.650 0.596 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.471 -3.462 -1.378 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.721 -2.953 -3.278 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.856 -1.168 -2.837 0.00 0.00 H+0 HETATM 128 H UNK 0 0.525 -2.808 -3.256 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.567 -2.687 -2.583 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.797 -3.790 -0.074 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.729 -4.312 -1.562 0.00 0.00 H+0 HETATM 132 H UNK 0 -6.034 -3.166 -2.826 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.290 -4.809 -2.493 0.00 0.00 H+0 HETATM 134 H UNK 0 -7.404 -2.776 -0.155 0.00 0.00 H+0 HETATM 135 H UNK 0 -7.845 -0.840 1.241 0.00 0.00 H+0 HETATM 136 H UNK 0 -7.416 1.433 0.431 0.00 0.00 H+0 HETATM 137 H UNK 0 -6.383 0.809 -0.855 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.192 1.672 2.135 0.00 0.00 H+0 HETATM 139 H UNK 0 -9.408 1.331 0.384 0.00 0.00 H+0 HETATM 140 H UNK 0 -10.882 0.129 -1.994 0.00 0.00 H+0 HETATM 141 H UNK 0 -10.287 3.044 -1.284 0.00 0.00 H+0 HETATM 142 H UNK 0 -9.715 2.050 -2.619 0.00 0.00 H+0 HETATM 143 H UNK 0 -11.640 2.428 -4.935 0.00 0.00 H+0 HETATM 144 H UNK 0 -12.509 1.058 -4.149 0.00 0.00 H+0 HETATM 145 H UNK 0 -13.551 1.187 -1.902 0.00 0.00 H+0 HETATM 146 H UNK 0 -14.230 0.619 0.997 0.00 0.00 H+0 HETATM 147 H UNK 0 -16.048 2.403 0.740 0.00 0.00 H+0 HETATM 148 H UNK 0 -15.873 0.233 -1.574 0.00 0.00 H+0 HETATM 149 H UNK 0 -15.014 -1.079 -0.610 0.00 0.00 H+0 HETATM 150 H UNK 0 -17.689 1.427 -0.685 0.00 0.00 H+0 HETATM 151 H UNK 0 -19.696 1.348 0.729 0.00 0.00 H+0 HETATM 152 H UNK 0 -20.213 -0.932 3.488 0.00 0.00 H+0 HETATM 153 H UNK 0 -17.979 -1.827 2.968 0.00 0.00 H+0 HETATM 154 H UNK 0 -15.960 -1.756 1.549 0.00 0.00 H+0 CONECT 1 2 81 82 83 CONECT 2 1 3 CONECT 3 2 4 84 85 CONECT 4 3 5 86 87 CONECT 5 4 6 7 88 CONECT 6 5 89 90 CONECT 7 5 8 9 CONECT 8 7 CONECT 9 7 10 91 CONECT 10 9 11 15 92 CONECT 11 10 12 93 94 CONECT 12 11 13 14 CONECT 13 12 95 96 CONECT 14 12 CONECT 15 10 16 17 CONECT 16 15 CONECT 17 15 18 97 CONECT 18 17 19 23 98 CONECT 19 18 20 99 100 CONECT 20 19 21 22 CONECT 21 20 101 102 CONECT 22 20 CONECT 23 18 24 25 CONECT 24 23 CONECT 25 23 26 103 CONECT 26 25 27 31 104 CONECT 27 26 28 105 106 CONECT 28 27 29 107 108 CONECT 29 28 30 CONECT 30 29 109 110 111 CONECT 31 26 32 33 CONECT 32 31 CONECT 33 31 34 112 CONECT 34 33 35 40 113 CONECT 35 34 36 114 115 CONECT 36 35 37 116 117 CONECT 37 36 38 118 119 CONECT 38 37 39 120 121 CONECT 39 38 122 123 CONECT 40 34 41 42 CONECT 41 40 CONECT 42 40 43 124 CONECT 43 42 44 46 125 CONECT 44 43 45 126 127 CONECT 45 44 128 CONECT 46 43 47 48 CONECT 47 46 CONECT 48 46 49 129 CONECT 49 48 50 51 130 CONECT 50 49 131 132 133 CONECT 51 49 52 53 CONECT 52 51 CONECT 53 51 54 134 CONECT 54 53 55 59 135 CONECT 55 54 56 136 137 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 138 CONECT 59 54 60 61 CONECT 60 59 CONECT 61 59 62 139 CONECT 62 61 63 67 140 CONECT 63 62 64 141 142 CONECT 64 63 65 66 CONECT 65 64 143 144 CONECT 66 64 CONECT 67 62 68 69 CONECT 68 67 CONECT 69 67 70 145 CONECT 70 69 71 73 146 CONECT 71 70 72 147 CONECT 72 71 CONECT 73 70 74 148 149 CONECT 74 73 75 80 CONECT 75 74 76 150 CONECT 76 75 77 151 CONECT 77 76 78 79 CONECT 78 77 152 CONECT 79 77 80 153 CONECT 80 79 74 154 CONECT 81 1 CONECT 82 1 CONECT 83 1 CONECT 84 3 CONECT 85 3 CONECT 86 4 CONECT 87 4 CONECT 88 5 CONECT 89 6 CONECT 90 6 CONECT 91 9 CONECT 92 10 CONECT 93 11 CONECT 94 11 CONECT 95 13 CONECT 96 13 CONECT 97 17 CONECT 98 18 CONECT 99 19 CONECT 100 19 CONECT 101 21 CONECT 102 21 CONECT 103 25 CONECT 104 26 CONECT 105 27 CONECT 106 27 CONECT 107 28 CONECT 108 28 CONECT 109 30 CONECT 110 30 CONECT 111 30 CONECT 112 33 CONECT 113 34 CONECT 114 35 CONECT 115 35 CONECT 116 36 CONECT 117 36 CONECT 118 37 CONECT 119 37 CONECT 120 38 CONECT 121 38 CONECT 122 39 CONECT 123 39 CONECT 124 42 CONECT 125 43 CONECT 126 44 CONECT 127 44 CONECT 128 45 CONECT 129 48 CONECT 130 49 CONECT 131 50 CONECT 132 50 CONECT 133 50 CONECT 134 53 CONECT 135 54 CONECT 136 55 CONECT 137 55 CONECT 138 58 CONECT 139 61 CONECT 140 62 CONECT 141 63 CONECT 142 63 CONECT 143 65 CONECT 144 65 CONECT 145 69 CONECT 146 70 CONECT 147 71 CONECT 148 73 CONECT 149 73 CONECT 150 75 CONECT 151 76 CONECT 152 78 CONECT 153 79 CONECT 154 80 MASTER 0 0 0 0 0 0 0 0 154 0 308 0 END SMILES for NP0022465 (Leucocin B-TA11A)[H]OC(=O)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])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])O[H])C([H])([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C([H])=O)C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C(=O)N([H])[H] INCHI for NP0022465 (Leucocin B-TA11A)InChI=1S/C47H74N14O17S2/c1-23(39(70)57-33(20-38(68)69)46(77)59-30(17-35(50)65)43(74)54-25(21-62)16-24-7-9-26(64)10-8-24)53-47(78)34(22-63)61-41(72)28(6-4-5-13-48)55-42(73)29(12-15-80-3)56-44(75)32(19-37(52)67)60-45(76)31(18-36(51)66)58-40(71)27(49)11-14-79-2/h7-10,21,23,25,27-34,63-64H,4-6,11-20,22,48-49H2,1-3H3,(H2,50,65)(H2,51,66)(H2,52,67)(H,53,78)(H,54,74)(H,55,73)(H,56,75)(H,57,70)(H,58,71)(H,59,77)(H,60,76)(H,61,72)(H,68,69)/t23-,25-,27-,28+,29-,30-,31+,32+,33+,34-/m1/s1 3D Structure for NP0022465 (Leucocin B-TA11A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C47H74N14O17S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1171.3100 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1170.47978 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S)-3-[(2R)-2-[(2R)-2-[(2S)-6-amino-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2R)-2-amino-4-(methylsulfanyl)butanamido]-3-carbamoylpropanamido]-3-carbamoylpropanamido]-4-(methylsulfanyl)butanamido]hexanamido]-3-hydroxypropanamido]propanamido]-3-{[(1R)-2-carbamoyl-1-{[(2R)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]carbamoyl}ethyl]carbamoyl}propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S)-3-[(2R)-2-[(2R)-2-[(2S)-6-amino-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2R)-2-amino-4-(methylsulfanyl)butanamido]-3-carbamoylpropanamido]-3-carbamoylpropanamido]-4-(methylsulfanyl)butanamido]hexanamido]-3-hydroxypropanamido]propanamido]-3-{[(1R)-2-carbamoyl-1-{[(2R)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]carbamoyl}ethyl]carbamoyl}propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CSCCC(N)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CCSC)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CC(O)=O)C(=O)NC(CC(N)=O)C(=O)NC(CC1=CC=C(O)C=C1)C=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C47H74N14O17S2/c1-23(39(70)57-33(20-38(68)69)46(77)59-30(17-35(50)65)43(74)54-25(21-62)16-24-7-9-26(64)10-8-24)53-47(78)34(22-63)61-41(72)28(6-4-5-13-48)55-42(73)29(12-15-80-3)56-44(75)32(19-37(52)67)60-45(76)31(18-36(51)66)58-40(71)27(49)11-14-79-2/h7-10,21,23,25,27-34,63-64H,4-6,11-20,22,48-49H2,1-3H3,(H2,50,65)(H2,51,66)(H2,52,67)(H,53,78)(H,54,74)(H,55,73)(H,56,75)(H,57,70)(H,58,71)(H,59,77)(H,60,76)(H,61,72)(H,68,69) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GJULFBNAGMRDSE-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA014255 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444498 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139587056 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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