Showing NP-Card for Nocathiacin I (NP0004603)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:03:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:49:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004603 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Nocathiacin I | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Nocathiacin I is found in Actinokineospora fastidiosa, Amycolatopsis fastidiosa, Amycolatopsis sp. MJ347-81F4, Nocardia and Nocardia sp. WW-12651(ATCC 202099). Nocathiacin I was first documented in 2003 (PMID: 12760678). Based on a literature review very few articles have been published on 2-[({2-[(1S,18S,21E,28S,29S,30S)-30-{[(2S,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-9,16,19,26,46,52-hexahydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-31,42-dioxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decaazadecacyclo[26.16.6.2²⁹,⁴⁰.1²,⁵.1¹²,¹⁵.1²²,²⁵.1³⁸,⁴¹.1⁴⁷,⁵⁰.0⁶,¹¹.0³⁴,³⁹]Heptapentaconta-2(57),4,6,8,10,12(56),14,16,19,22(55),24,26,34(39),35,37,40,45,47,50-nonadecaen-8-yl]-1,3-thiazol-4-yl}(hydroxy)methylidene)amino]prop-2-enimidic acid (PMID: 30197378) (PMID: 29198568) (PMID: 28527515) (PMID: 25779576). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0004603 (Nocathiacin I)
Mrv1652307012117533D
158169 0 0 0 0 999 V2000
11.7168 -6.2375 -4.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2865 -6.3551 -2.9819 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6956 -5.5574 -1.9404 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9155 -5.2695 -0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8052 -5.5319 0.1427 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7122 -4.4533 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5944 -5.2992 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3829 -4.1757 0.3505 S 0 0 0 0 0 0 0 0 0 0 0 0
9.3743 -2.7536 0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8346 -1.4413 0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4657 -1.4231 0.9355 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7556 -0.2642 1.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3971 0.8726 1.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8330 0.8958 1.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4795 -0.3085 0.9931 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8709 -0.2563 0.8889 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8655 2.2237 1.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6619 2.6063 1.5931 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2327 3.8048 1.8765 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2411 4.6852 2.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6125 3.6824 2.2574 S 0 0 0 0 0 0 0 0 0 0 0 0
3.8096 4.1743 1.7911 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3441 4.5263 2.9763 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9259 4.1914 0.6990 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6855 5.1916 -0.3040 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9383 5.9686 -0.6342 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5663 7.0607 -1.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3098 6.6053 0.5659 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0029 4.5655 -1.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3498 3.3823 -1.7795 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9786 5.1816 -2.2789 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0015 6.0579 -1.8614 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0226 7.2838 -2.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9180 7.6306 -3.5829 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9948 8.2484 -2.1181 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4502 9.4171 -1.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1143 5.8826 -0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1039 5.0135 -0.9530 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0882 5.0317 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9966 6.0350 0.8784 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5623 6.8241 0.4534 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.2828 4.1382 -0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4522 4.6843 -0.2425 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2809 2.7230 -0.3383 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6694 1.7864 0.4968 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1928 1.6131 0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2661 1.7627 0.9598 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0201 1.6281 0.8274 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3053 1.2625 -0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2423 1.1942 -1.2371 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8284 1.7998 2.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6272 3.0169 2.7116 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7417 1.1152 2.8370 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9972 -0.3390 2.8602 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8353 -1.1664 2.3584 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0538 -1.4314 3.3760 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9664 -2.5081 3.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2836 -2.9810 4.5411 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5837 -3.1517 2.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1919 -2.4865 1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5136 -3.3935 0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1101 -3.3061 -0.9537 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3369 -4.4855 -1.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0032 -5.7427 -1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3778 -5.8254 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1410 -4.6746 0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5814 -4.4499 1.9481 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1220 -5.5283 2.6994 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3452 -2.1095 -1.8224 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5702 -1.5983 -1.6562 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2228 -0.4910 -1.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6716 0.2410 -2.3981 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5311 0.0716 -0.0539 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0651 -1.0559 0.6227 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3741 -1.2536 0.4925 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5857 -2.7226 0.2631 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9932 -3.1269 0.0607 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9877 -4.6620 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4772 -2.6719 -1.1591 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8324 -2.6005 1.1934 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2318 -2.6507 0.8619 N 0 0 2 0 0 0 0 0 0 0 0 0
-12.0121 -1.9162 1.8655 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7624 -3.9890 0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4409 -1.2074 1.5120 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.0593 -0.1336 0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0624 -1.0162 1.7118 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3191 0.4350 0.6940 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4154 -0.6142 0.3970 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5903 -1.0467 1.3079 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1387 -0.5516 1.8770 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3696 -0.2885 1.9779 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2623 -0.5369 1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7411 -1.2063 -0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0936 -1.3245 0.3045 S 0 0 0 0 0 0 0 0 0 0 0 0
10.5861 -3.2405 0.2203 N 0 0 0 0 0 0 0 0 0 0 0 0
13.3758 -7.2328 -2.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1063 -7.4404 -1.4978 N 0 0 0 0 0 0 0 0 0 0 0 0
13.7607 -8.0251 -3.6628 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2324 -6.1460 -5.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5293 -7.1094 -4.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8487 -4.9551 -2.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5584 -6.3606 -0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3909 1.7592 1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3789 -1.0810 0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1948 5.7304 2.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3019 3.3231 0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9088 5.9659 0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7251 5.3503 -1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5725 6.7010 -2.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3972 7.8269 -1.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6691 7.6143 -1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9367 7.3556 0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0165 4.9984 -3.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5899 6.7982 -3.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2879 7.8093 -4.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4413 8.5933 -3.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1234 9.1235 -0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0727 10.0648 -2.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3359 9.9978 -1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6939 6.2625 1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8414 2.3866 -1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6354 2.2175 1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2085 1.0571 -1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4322 1.6095 3.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3112 -0.6900 3.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3494 -2.0972 1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4153 -0.6977 1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8634 -4.4585 -2.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2100 -6.6409 -1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0878 -6.7983 0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8298 -6.3595 2.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4626 -1.4134 -1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2893 -2.4110 -2.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3017 0.7811 -0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8920 -0.6534 -0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2039 -3.2272 1.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8964 -3.0965 -0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9323 -4.9914 0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4852 -5.0827 0.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3499 -5.0154 -0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0618 -3.1833 -1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6951 -3.2359 2.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5461 -1.9602 2.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9756 -2.5058 2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3663 -0.9280 1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8854 -3.8563 0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5107 -4.5119 -0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6369 -4.6044 1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8129 -1.0577 2.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6009 0.5980 1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3172 0.5509 0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7150 -0.4989 -0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5562 0.2634 1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1396 -0.9573 2.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7001 -0.4977 1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3122 -1.5200 -0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8555 -8.2329 -0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9547 -6.9088 -1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
6 7 2 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 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
13 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
19 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
26 28 1 0 0 0 0
25 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
32 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
39 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
48 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 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
62 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
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
77 79 1 6 0 0 0
77 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
81 83 1 0 0 0 0
80 84 1 0 0 0 0
84 85 1 0 0 0 0
84 86 1 0 0 0 0
73 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
54 90 1 0 0 0 0
90 91 2 0 0 0 0
91 92 1 0 0 0 0
92 93 2 0 0 0 0
93 94 1 0 0 0 0
9 95 2 0 0 0 0
2 96 1 0 0 0 0
96 97 1 0 0 0 0
96 98 2 0 0 0 0
95 6 1 0 0 0 0
15 10 1 0 0 0 0
21 17 1 0 0 0 0
41 37 1 0 0 0 0
87 45 1 0 0 0 0
94 90 1 0 0 0 0
92 12 1 0 0 0 0
50 46 1 0 0 0 0
67 59 1 0 0 0 0
86 75 1 0 0 0 0
89 60 1 0 0 0 0
66 61 1 0 0 0 0
1 99 1 0 0 0 0
1100 1 0 0 0 0
3101 1 0 0 0 0
7102 1 0 0 0 0
14103 1 0 0 0 0
16104 1 0 0 0 0
20105 1 0 0 0 0
24106 1 0 0 0 0
25107 1 1 0 0 0
26108 1 6 0 0 0
27109 1 0 0 0 0
27110 1 0 0 0 0
27111 1 0 0 0 0
28112 1 0 0 0 0
31113 1 0 0 0 0
34114 1 0 0 0 0
34115 1 0 0 0 0
34116 1 0 0 0 0
36117 1 0 0 0 0
36118 1 0 0 0 0
36119 1 0 0 0 0
40120 1 0 0 0 0
44121 1 0 0 0 0
45122 1 1 0 0 0
49123 1 0 0 0 0
53124 1 0 0 0 0
54125 1 1 0 0 0
55126 1 0 0 0 0
55127 1 0 0 0 0
63128 1 0 0 0 0
64129 1 0 0 0 0
65130 1 0 0 0 0
68131 1 0 0 0 0
69132 1 0 0 0 0
69133 1 0 0 0 0
73134 1 6 0 0 0
75135 1 6 0 0 0
76136 1 0 0 0 0
76137 1 0 0 0 0
78138 1 0 0 0 0
78139 1 0 0 0 0
78140 1 0 0 0 0
79141 1 0 0 0 0
80142 1 1 0 0 0
82143 1 0 0 0 0
82144 1 0 0 0 0
82145 1 0 0 0 0
83146 1 0 0 0 0
83147 1 0 0 0 0
83148 1 0 0 0 0
84149 1 1 0 0 0
85150 1 0 0 0 0
85151 1 0 0 0 0
85152 1 0 0 0 0
87153 1 1 0 0 0
89154 1 0 0 0 0
89155 1 0 0 0 0
93156 1 0 0 0 0
97157 1 0 0 0 0
97158 1 0 0 0 0
M END
3D MOL for NP0004603 (Nocathiacin I)
RDKit 3D
158169 0 0 0 0 0 0 0 0999 V2000
11.7168 -6.2375 -4.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2865 -6.3551 -2.9819 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6956 -5.5574 -1.9404 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9155 -5.2695 -0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8052 -5.5319 0.1427 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7122 -4.4533 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5944 -5.2992 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3829 -4.1757 0.3505 S 0 0 0 0 0 0 0 0 0 0 0 0
9.3743 -2.7536 0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8346 -1.4413 0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4657 -1.4231 0.9355 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7556 -0.2642 1.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3971 0.8726 1.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8330 0.8958 1.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4795 -0.3085 0.9931 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8709 -0.2563 0.8889 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8655 2.2237 1.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6619 2.6063 1.5931 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2327 3.8048 1.8765 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2411 4.6852 2.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6125 3.6824 2.2574 S 0 0 0 0 0 0 0 0 0 0 0 0
3.8096 4.1743 1.7911 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3441 4.5263 2.9763 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9259 4.1914 0.6990 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6855 5.1916 -0.3040 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9383 5.9686 -0.6342 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5663 7.0607 -1.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3098 6.6053 0.5659 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0029 4.5655 -1.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3498 3.3823 -1.7795 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9786 5.1816 -2.2789 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0015 6.0579 -1.8614 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0226 7.2838 -2.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9180 7.6306 -3.5829 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9948 8.2484 -2.1181 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4502 9.4171 -1.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1143 5.8826 -0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1039 5.0135 -0.9530 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0882 5.0317 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9966 6.0350 0.8784 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5623 6.8241 0.4534 S 0 0 0 0 0 0 0 0 0 0 0 0
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6.1948 5.7304 2.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2085 1.0571 -1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 2 3
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8 9 1 0
9 10 1 0
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11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
13 17 1 0
17 18 2 0
18 19 1 0
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1100 1 0
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31113 1 0
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85152 1 0
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89155 1 0
93156 1 0
97157 1 0
97158 1 0
M END
3D SDF for NP0004603 (Nocathiacin I)
Mrv1652307012117533D
158169 0 0 0 0 999 V2000
11.7168 -6.2375 -4.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2865 -6.3551 -2.9819 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6956 -5.5574 -1.9404 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9155 -5.2695 -0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8052 -5.5319 0.1427 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7122 -4.4533 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5944 -5.2992 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3829 -4.1757 0.3505 S 0 0 0 0 0 0 0 0 0 0 0 0
9.3743 -2.7536 0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8346 -1.4413 0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4657 -1.4231 0.9355 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7556 -0.2642 1.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3971 0.8726 1.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8330 0.8958 1.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4795 -0.3085 0.9931 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8709 -0.2563 0.8889 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8655 2.2237 1.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6619 2.6063 1.5931 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2327 3.8048 1.8765 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2411 4.6852 2.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6125 3.6824 2.2574 S 0 0 0 0 0 0 0 0 0 0 0 0
3.8096 4.1743 1.7911 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3441 4.5263 2.9763 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9259 4.1914 0.6990 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6855 5.1916 -0.3040 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9383 5.9686 -0.6342 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5663 7.0607 -1.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3098 6.6053 0.5659 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0029 4.5655 -1.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3498 3.3823 -1.7795 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0015 6.0579 -1.8614 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.9180 7.6306 -3.5829 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2661 1.7627 0.9598 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0201 1.6281 0.8274 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3053 1.2625 -0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2423 1.1942 -1.2371 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8284 1.7998 2.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6272 3.0169 2.7116 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7417 1.1152 2.8370 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9972 -0.3390 2.8602 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8353 -1.1664 2.3584 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.0032 -5.7427 -1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5311 0.0716 -0.0539 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.1387 -0.5516 1.8770 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3696 -0.2885 1.9779 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2623 -0.5369 1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7411 -1.2063 -0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0936 -1.3245 0.3045 S 0 0 0 0 0 0 0 0 0 0 0 0
10.5861 -3.2405 0.2203 N 0 0 0 0 0 0 0 0 0 0 0 0
13.3758 -7.2328 -2.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1063 -7.4404 -1.4978 N 0 0 0 0 0 0 0 0 0 0 0 0
13.7607 -8.0251 -3.6628 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2324 -6.1460 -5.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5293 -7.1094 -4.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8487 -4.9551 -2.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5584 -6.3606 -0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3909 1.7592 1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3789 -1.0810 0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1948 5.7304 2.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3019 3.3231 0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9088 5.9659 0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7251 5.3503 -1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5725 6.7010 -2.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.9367 7.3556 0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0165 4.9984 -3.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0727 10.0648 -2.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3494 -2.0972 1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
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89154 1 0 0 0 0
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93156 1 0 0 0 0
97157 1 0 0 0 0
97158 1 0 0 0 0
M END
> <DATABASE_ID>
NP0004603
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]ON1C2=C([H])C([H])=C([H])C3=C2C2=C1C(=O)OC([H])([H])[C@]1([H])N([H])C(=O)C4=C([H])SC(=N4)[C@@]([H])(N([H])C(=O)C4=C([H])SC(=N4)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C4=C([H])SC(=N4)C4=C(N=C(C5=NC(=C([H])S5)C(=O)N([H])C(=C([H])[H])C(=O)N([H])[H])C(O[H])=C4[H])C4=C([H])SC1=N4)[C@]([H])(O[H])C([H])([H])[H])=C(/OC([H])([H])[H])C([H])([H])[H])[C@]([H])(OC2([H])[H])[C@]([H])(O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@](O[H])(C([H])([H])[H])C1([H])[H])C(=O)OC3([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C61H60N14O18S5/c1-22(48(62)78)63-49(79)31-19-97-57(68-31)42-36(77)12-27-41(70-42)30-17-95-55(65-30)29-16-91-59(84)44-28-15-89-45(46(93-37-13-61(5,86)47(74(6)7)25(4)92-37)60(85)90-14-26-10-9-11-35(38(26)28)75(44)87)43(58-69-32(20-98-58)50(80)64-29)73-52(82)34-21-96-56(67-34)40(24(3)88-8)72-53(83)39(23(2)76)71-51(81)33-18-94-54(27)66-33/h9-12,17-21,23,25,29,37,39,43,45-47,76-77,86-87H,1,13-16H2,2-8H3,(H2,62,78)(H,63,79)(H,64,80)(H,71,81)(H,72,83)(H,73,82)/b40-24+/t23-,25+,29+,37+,39+,43+,45+,46+,47-,61+/m1/s1
> <INCHI_KEY>
FFLJEMWVYVKPDW-UMNFMQIXSA-N
> <FORMULA>
C61H60N14O18S5
> <MOLECULAR_WEIGHT>
1437.53
> <EXACT_MASS>
1436.281357018
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
158
> <JCHEM_AVERAGE_POLARIZABILITY>
145.45345416252349
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-({2-[(1S,18S,21E,28S,29S,30S)-30-{[(2S,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-9,52-dihydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decaazadecacyclo[26.16.6.2^{29,40}.1^{2,5}.1^{12,15}.1^{22,25}.1^{38,41}.1^{47,50}.0^{6,11}.0^{34,39}]heptapentaconta-2(57),4,6(11),7,9,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamide
> <ALOGPS_LOGP>
3.06
> <JCHEM_LOGP>
0.29412992466088733
> <ALOGPS_LOGS>
-5.34
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
10.125530951356412
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.6039750427789885
> <JCHEM_PKA_STRONGEST_BASIC>
9.023548964071848
> <JCHEM_POLAR_SURFACE_AREA>
444.5400000000001
> <JCHEM_REFRACTIVITY>
370.04339999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.58e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-({2-[(1S,18S,21E,28S,29S,30S)-30-{[(2S,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-9,52-dihydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decaazadecacyclo[26.16.6.2^{29,40}.1^{2,5}.1^{12,15}.1^{22,25}.1^{38,41}.1^{47,50}.0^{6,11}.0^{34,39}]heptapentaconta-2(57),4,6(11),7,9,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0004603 (Nocathiacin I)
RDKit 3D
158169 0 0 0 0 0 0 0 0999 V2000
11.7168 -6.2375 -4.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2865 -6.3551 -2.9819 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6956 -5.5574 -1.9404 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9155 -5.2695 -0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8052 -5.5319 0.1427 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7122 -4.4533 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5944 -5.2992 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3829 -4.1757 0.3505 S 0 0 0 0 0 0 0 0 0 0 0 0
9.3743 -2.7536 0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8346 -1.4413 0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4657 -1.4231 0.9355 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7556 -0.2642 1.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3971 0.8726 1.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8330 0.8958 1.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4795 -0.3085 0.9931 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8709 -0.2563 0.8889 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8655 2.2237 1.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6619 2.6063 1.5931 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2327 3.8048 1.8765 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2411 4.6852 2.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6125 3.6824 2.2574 S 0 0 0 0 0 0 0 0 0 0 0 0
3.8096 4.1743 1.7911 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3441 4.5263 2.9763 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9259 4.1914 0.6990 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6855 5.1916 -0.3040 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9383 5.9686 -0.6342 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5663 7.0607 -1.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3098 6.6053 0.5659 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0029 4.5655 -1.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3498 3.3823 -1.7795 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9786 5.1816 -2.2789 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0015 6.0579 -1.8614 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0226 7.2838 -2.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9180 7.6306 -3.5829 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9948 8.2484 -2.1181 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4502 9.4171 -1.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1143 5.8826 -0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1039 5.0135 -0.9530 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0882 5.0317 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9966 6.0350 0.8784 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5623 6.8241 0.4534 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.2828 4.1382 -0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4522 4.6843 -0.2425 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6694 1.7864 0.4968 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1928 1.6131 0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2661 1.7627 0.9598 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0201 1.6281 0.8274 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3053 1.2625 -0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2423 1.1942 -1.2371 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8284 1.7998 2.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6272 3.0169 2.7116 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7417 1.1152 2.8370 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9972 -0.3390 2.8602 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8353 -1.1664 2.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0538 -1.4314 3.3760 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9664 -2.5081 3.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2836 -2.9810 4.5411 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1919 -2.4865 1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5136 -3.3935 0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1101 -3.3061 -0.9537 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3369 -4.4855 -1.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0032 -5.7427 -1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3778 -5.8254 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1410 -4.6746 0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5814 -4.4499 1.9481 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1220 -5.5283 2.6994 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3452 -2.1095 -1.8224 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5702 -1.5983 -1.6562 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2228 -0.4910 -1.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6716 0.2410 -2.3981 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5311 0.0716 -0.0539 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0651 -1.0559 0.6227 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3741 -1.2536 0.4925 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5857 -2.7226 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9932 -3.1269 0.0607 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9877 -4.6620 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4772 -2.6719 -1.1591 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8324 -2.6005 1.1934 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2318 -2.6507 0.8619 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.0121 -1.9162 1.8655 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7624 -3.9890 0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4409 -1.2074 1.5120 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.0593 -0.1336 0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0624 -1.0162 1.7118 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3191 0.4350 0.6940 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4154 -0.6142 0.3970 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5903 -1.0467 1.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1387 -0.5516 1.8770 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3696 -0.2885 1.9779 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2623 -0.5369 1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7411 -1.2063 -0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0936 -1.3245 0.3045 S 0 0 0 0 0 0 0 0 0 0 0 0
10.5861 -3.2405 0.2203 N 0 0 0 0 0 0 0 0 0 0 0 0
13.3758 -7.2328 -2.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1063 -7.4404 -1.4978 N 0 0 0 0 0 0 0 0 0 0 0 0
13.7607 -8.0251 -3.6628 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2324 -6.1460 -5.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5293 -7.1094 -4.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8487 -4.9551 -2.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5584 -6.3606 -0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3909 1.7592 1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3789 -1.0810 0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1948 5.7304 2.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3019 3.3231 0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9088 5.9659 0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7251 5.3503 -1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5725 6.7010 -2.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3972 7.8269 -1.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6691 7.6143 -1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9367 7.3556 0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0165 4.9984 -3.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5899 6.7982 -3.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2879 7.8093 -4.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4413 8.5933 -3.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1234 9.1235 -0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0727 10.0648 -2.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3359 9.9978 -1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6939 6.2625 1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8414 2.3866 -1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6354 2.2175 1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2085 1.0571 -1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4322 1.6095 3.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3112 -0.6900 3.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3494 -2.0972 1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4153 -0.6977 1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8634 -4.4585 -2.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2100 -6.6409 -1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0878 -6.7983 0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8298 -6.3595 2.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4626 -1.4134 -1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2893 -2.4110 -2.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3017 0.7811 -0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8920 -0.6534 -0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2039 -3.2272 1.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8964 -3.0965 -0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9323 -4.9914 0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4852 -5.0827 0.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3499 -5.0154 -0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0618 -3.1833 -1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6951 -3.2359 2.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5461 -1.9602 2.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9756 -2.5058 2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3663 -0.9280 1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8854 -3.8563 0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5107 -4.5119 -0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6369 -4.6044 1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8129 -1.0577 2.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6009 0.5980 1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3172 0.5509 0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7150 -0.4989 -0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5562 0.2634 1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1396 -0.9573 2.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7001 -0.4977 1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3122 -1.5200 -0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8555 -8.2329 -0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9547 -6.9088 -1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
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13 17 1 0
17 18 2 0
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22 23 2 0
22 24 1 0
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26 27 1 0
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31 32 1 0
32 33 2 0
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51 52 2 0
51 53 1 0
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40120 1 0
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87153 1 1
89154 1 0
89155 1 0
93156 1 0
97157 1 0
97158 1 0
M END
PDB for NP0004603 (Nocathiacin I)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 11.717 -6.237 -4.063 0.00 0.00 C+0 HETATM 2 C UNK 0 12.287 -6.355 -2.982 0.00 0.00 C+0 HETATM 3 N UNK 0 11.696 -5.557 -1.940 0.00 0.00 N+0 HETATM 4 C UNK 0 11.915 -5.269 -0.612 0.00 0.00 C+0 HETATM 5 O UNK 0 12.805 -5.532 0.143 0.00 0.00 O+0 HETATM 6 C UNK 0 10.712 -4.453 -0.033 0.00 0.00 C+0 HETATM 7 C UNK 0 9.594 -5.299 -0.038 0.00 0.00 C+0 HETATM 8 S UNK 0 8.383 -4.176 0.351 0.00 0.00 S+0 HETATM 9 C UNK 0 9.374 -2.754 0.484 0.00 0.00 C+0 HETATM 10 C UNK 0 8.835 -1.441 0.816 0.00 0.00 C+0 HETATM 11 N UNK 0 7.466 -1.423 0.936 0.00 0.00 N+0 HETATM 12 C UNK 0 6.756 -0.264 1.218 0.00 0.00 C+0 HETATM 13 C UNK 0 7.397 0.873 1.393 0.00 0.00 C+0 HETATM 14 C UNK 0 8.833 0.896 1.284 0.00 0.00 C+0 HETATM 15 C UNK 0 9.479 -0.309 0.993 0.00 0.00 C+0 HETATM 16 O UNK 0 10.871 -0.256 0.889 0.00 0.00 O+0 HETATM 17 C UNK 0 6.865 2.224 1.693 0.00 0.00 C+0 HETATM 18 N UNK 0 5.662 2.606 1.593 0.00 0.00 N+0 HETATM 19 C UNK 0 5.233 3.805 1.877 0.00 0.00 C+0 HETATM 20 C UNK 0 6.241 4.685 2.318 0.00 0.00 C+0 HETATM 21 S UNK 0 7.612 3.682 2.257 0.00 0.00 S+0 HETATM 22 C UNK 0 3.810 4.174 1.791 0.00 0.00 C+0 HETATM 23 O UNK 0 3.344 4.526 2.976 0.00 0.00 O+0 HETATM 24 N UNK 0 2.926 4.191 0.699 0.00 0.00 N+0 HETATM 25 C UNK 0 2.686 5.192 -0.304 0.00 0.00 C+0 HETATM 26 C UNK 0 3.938 5.969 -0.634 0.00 0.00 C+0 HETATM 27 C UNK 0 3.566 7.061 -1.570 0.00 0.00 C+0 HETATM 28 O UNK 0 4.310 6.605 0.566 0.00 0.00 O+0 HETATM 29 C UNK 0 2.003 4.566 -1.470 0.00 0.00 C+0 HETATM 30 O UNK 0 2.350 3.382 -1.780 0.00 0.00 O+0 HETATM 31 N UNK 0 0.979 5.182 -2.279 0.00 0.00 N+0 HETATM 32 C UNK 0 -0.002 6.058 -1.861 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.023 7.284 -2.506 0.00 0.00 C+0 HETATM 34 C UNK 0 0.918 7.631 -3.583 0.00 0.00 C+0 HETATM 35 O UNK 0 -0.995 8.248 -2.118 0.00 0.00 O+0 HETATM 36 C UNK 0 -0.450 9.417 -1.456 0.00 0.00 C+0 HETATM 37 C UNK 0 -1.114 5.883 -0.909 0.00 0.00 C+0 HETATM 38 N UNK 0 -2.104 5.013 -0.953 0.00 0.00 N+0 HETATM 39 C UNK 0 -3.088 5.032 -0.087 0.00 0.00 C+0 HETATM 40 C UNK 0 -2.997 6.035 0.878 0.00 0.00 C+0 HETATM 41 S UNK 0 -1.562 6.824 0.453 0.00 0.00 S+0 HETATM 42 C UNK 0 -4.283 4.138 -0.223 0.00 0.00 C+0 HETATM 43 O UNK 0 -5.452 4.684 -0.243 0.00 0.00 O+0 HETATM 44 N UNK 0 -4.281 2.723 -0.338 0.00 0.00 N+0 HETATM 45 C UNK 0 -3.669 1.786 0.497 0.00 0.00 C+0 HETATM 46 C UNK 0 -2.193 1.613 0.117 0.00 0.00 C+0 HETATM 47 N UNK 0 -1.266 1.763 0.960 0.00 0.00 N+0 HETATM 48 C UNK 0 0.020 1.628 0.827 0.00 0.00 C+0 HETATM 49 C UNK 0 0.305 1.262 -0.495 0.00 0.00 C+0 HETATM 50 S UNK 0 -1.242 1.194 -1.237 0.00 0.00 S+0 HETATM 51 C UNK 0 0.828 1.800 2.080 0.00 0.00 C+0 HETATM 52 O UNK 0 0.627 3.017 2.712 0.00 0.00 O+0 HETATM 53 N UNK 0 1.742 1.115 2.837 0.00 0.00 N+0 HETATM 54 C UNK 0 1.997 -0.339 2.860 0.00 0.00 C+0 HETATM 55 C UNK 0 0.835 -1.166 2.358 0.00 0.00 C+0 HETATM 56 O UNK 0 -0.054 -1.431 3.376 0.00 0.00 O+0 HETATM 57 C UNK 0 -0.966 -2.508 3.415 0.00 0.00 C+0 HETATM 58 O UNK 0 -1.284 -2.981 4.541 0.00 0.00 O+0 HETATM 59 C UNK 0 -1.584 -3.152 2.260 0.00 0.00 C+0 HETATM 60 C UNK 0 -2.192 -2.486 1.184 0.00 0.00 C+0 HETATM 61 C UNK 0 -2.514 -3.393 0.251 0.00 0.00 C+0 HETATM 62 C UNK 0 -3.110 -3.306 -0.954 0.00 0.00 C+0 HETATM 63 C UNK 0 -3.337 -4.486 -1.643 0.00 0.00 C+0 HETATM 64 C UNK 0 -3.003 -5.743 -1.234 0.00 0.00 C+0 HETATM 65 C UNK 0 -2.378 -5.825 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -2.141 -4.675 0.724 0.00 0.00 C+0 HETATM 67 N UNK 0 -1.581 -4.450 1.948 0.00 0.00 N+0 HETATM 68 O UNK 0 -1.122 -5.528 2.699 0.00 0.00 O+0 HETATM 69 C UNK 0 -3.345 -2.110 -1.822 0.00 0.00 C+0 HETATM 70 O UNK 0 -4.570 -1.598 -1.656 0.00 0.00 O+0 HETATM 71 C UNK 0 -5.223 -0.491 -1.488 0.00 0.00 C+0 HETATM 72 O UNK 0 -5.672 0.241 -2.398 0.00 0.00 O+0 HETATM 73 C UNK 0 -5.531 0.072 -0.054 0.00 0.00 C+0 HETATM 74 O UNK 0 -6.065 -1.056 0.623 0.00 0.00 O+0 HETATM 75 C UNK 0 -7.374 -1.254 0.493 0.00 0.00 C+0 HETATM 76 C UNK 0 -7.586 -2.723 0.263 0.00 0.00 C+0 HETATM 77 C UNK 0 -8.993 -3.127 0.061 0.00 0.00 C+0 HETATM 78 C UNK 0 -8.988 -4.662 0.071 0.00 0.00 C+0 HETATM 79 O UNK 0 -9.477 -2.672 -1.159 0.00 0.00 O+0 HETATM 80 C UNK 0 -9.832 -2.600 1.193 0.00 0.00 C+0 HETATM 81 N UNK 0 -11.232 -2.651 0.862 0.00 0.00 N+0 HETATM 82 C UNK 0 -12.012 -1.916 1.865 0.00 0.00 C+0 HETATM 83 C UNK 0 -11.762 -3.989 0.777 0.00 0.00 C+0 HETATM 84 C UNK 0 -9.441 -1.207 1.512 0.00 0.00 C+0 HETATM 85 C UNK 0 -10.059 -0.134 0.698 0.00 0.00 C+0 HETATM 86 O UNK 0 -8.062 -1.016 1.712 0.00 0.00 O+0 HETATM 87 C UNK 0 -4.319 0.435 0.694 0.00 0.00 C+0 HETATM 88 O UNK 0 -3.415 -0.614 0.397 0.00 0.00 O+0 HETATM 89 C UNK 0 -2.590 -1.047 1.308 0.00 0.00 C+0 HETATM 90 C UNK 0 3.139 -0.552 1.877 0.00 0.00 C+0 HETATM 91 N UNK 0 4.370 -0.289 1.978 0.00 0.00 N+0 HETATM 92 C UNK 0 5.262 -0.537 1.106 0.00 0.00 C+0 HETATM 93 C UNK 0 4.741 -1.206 -0.089 0.00 0.00 C+0 HETATM 94 S UNK 0 3.094 -1.325 0.305 0.00 0.00 S+0 HETATM 95 N UNK 0 10.586 -3.240 0.220 0.00 0.00 N+0 HETATM 96 C UNK 0 13.376 -7.233 -2.639 0.00 0.00 C+0 HETATM 97 N UNK 0 14.106 -7.440 -1.498 0.00 0.00 N+0 HETATM 98 O UNK 0 13.761 -8.025 -3.663 0.00 0.00 O+0 HETATM 99 H UNK 0 11.232 -6.146 -5.009 0.00 0.00 H+0 HETATM 100 H UNK 0 12.529 -7.109 -4.732 0.00 0.00 H+0 HETATM 101 H UNK 0 10.849 -4.955 -2.361 0.00 0.00 H+0 HETATM 102 H UNK 0 9.558 -6.361 -0.208 0.00 0.00 H+0 HETATM 103 H UNK 0 9.391 1.759 1.417 0.00 0.00 H+0 HETATM 104 H UNK 0 11.379 -1.081 0.683 0.00 0.00 H+0 HETATM 105 H UNK 0 6.195 5.730 2.633 0.00 0.00 H+0 HETATM 106 H UNK 0 2.302 3.323 0.587 0.00 0.00 H+0 HETATM 107 H UNK 0 1.909 5.966 0.044 0.00 0.00 H+0 HETATM 108 H UNK 0 4.725 5.350 -1.062 0.00 0.00 H+0 HETATM 109 H UNK 0 3.572 6.701 -2.625 0.00 0.00 H+0 HETATM 110 H UNK 0 4.397 7.827 -1.542 0.00 0.00 H+0 HETATM 111 H UNK 0 2.669 7.614 -1.288 0.00 0.00 H+0 HETATM 112 H UNK 0 4.937 7.356 0.395 0.00 0.00 H+0 HETATM 113 H UNK 0 1.016 4.998 -3.331 0.00 0.00 H+0 HETATM 114 H UNK 0 1.590 6.798 -3.894 0.00 0.00 H+0 HETATM 115 H UNK 0 0.288 7.809 -4.516 0.00 0.00 H+0 HETATM 116 H UNK 0 1.441 8.593 -3.403 0.00 0.00 H+0 HETATM 117 H UNK 0 0.123 9.123 -0.582 0.00 0.00 H+0 HETATM 118 H UNK 0 0.073 10.065 -2.212 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.336 9.998 -1.107 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.694 6.263 1.703 0.00 0.00 H+0 HETATM 121 H UNK 0 -4.841 2.387 -1.183 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.635 2.217 1.568 0.00 0.00 H+0 HETATM 123 H UNK 0 1.208 1.057 -1.018 0.00 0.00 H+0 HETATM 124 H UNK 0 2.432 1.609 3.540 0.00 0.00 H+0 HETATM 125 H UNK 0 2.311 -0.690 3.822 0.00 0.00 H+0 HETATM 126 H UNK 0 1.349 -2.097 1.953 0.00 0.00 H+0 HETATM 127 H UNK 0 0.415 -0.698 1.456 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.863 -4.458 -2.646 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.210 -6.641 -1.814 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.088 -6.798 0.383 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.830 -6.359 2.252 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.463 -1.413 -1.818 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.289 -2.411 -2.942 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.302 0.781 -0.176 0.00 0.00 H+0 HETATM 135 H UNK 0 -7.892 -0.653 -0.299 0.00 0.00 H+0 HETATM 136 H UNK 0 -7.204 -3.227 1.230 0.00 0.00 H+0 HETATM 137 H UNK 0 -6.896 -3.096 -0.544 0.00 0.00 H+0 HETATM 138 H UNK 0 -7.932 -4.991 0.107 0.00 0.00 H+0 HETATM 139 H UNK 0 -9.485 -5.083 0.929 0.00 0.00 H+0 HETATM 140 H UNK 0 -9.350 -5.015 -0.915 0.00 0.00 H+0 HETATM 141 H UNK 0 -9.062 -3.183 -1.909 0.00 0.00 H+0 HETATM 142 H UNK 0 -9.695 -3.236 2.130 0.00 0.00 H+0 HETATM 143 H UNK 0 -11.546 -1.960 2.852 0.00 0.00 H+0 HETATM 144 H UNK 0 -12.976 -2.506 2.010 0.00 0.00 H+0 HETATM 145 H UNK 0 -12.366 -0.928 1.555 0.00 0.00 H+0 HETATM 146 H UNK 0 -12.885 -3.856 0.706 0.00 0.00 H+0 HETATM 147 H UNK 0 -11.511 -4.512 -0.145 0.00 0.00 H+0 HETATM 148 H UNK 0 -11.637 -4.604 1.704 0.00 0.00 H+0 HETATM 149 H UNK 0 -9.813 -1.058 2.588 0.00 0.00 H+0 HETATM 150 H UNK 0 -10.601 0.598 1.370 0.00 0.00 H+0 HETATM 151 H UNK 0 -9.317 0.551 0.158 0.00 0.00 H+0 HETATM 152 H UNK 0 -10.715 -0.499 -0.125 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.556 0.263 1.783 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.140 -0.957 2.354 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.700 -0.498 1.432 0.00 0.00 H+0 HETATM 156 H UNK 0 5.312 -1.520 -0.931 0.00 0.00 H+0 HETATM 157 H UNK 0 13.855 -8.233 -0.805 0.00 0.00 H+0 HETATM 158 H UNK 0 14.955 -6.909 -1.180 0.00 0.00 H+0 CONECT 1 2 99 100 CONECT 2 1 3 96 CONECT 3 2 4 101 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 95 CONECT 7 6 8 102 CONECT 8 7 9 CONECT 9 8 10 95 CONECT 10 9 11 15 CONECT 11 10 12 CONECT 12 11 13 92 CONECT 13 12 14 17 CONECT 14 13 15 103 CONECT 15 14 16 10 CONECT 16 15 104 CONECT 17 13 18 21 CONECT 18 17 19 CONECT 19 18 20 22 CONECT 20 19 21 105 CONECT 21 20 17 CONECT 22 19 23 24 CONECT 23 22 CONECT 24 22 25 106 CONECT 25 24 26 29 107 CONECT 26 25 27 28 108 CONECT 27 26 109 110 111 CONECT 28 26 112 CONECT 29 25 30 31 CONECT 30 29 CONECT 31 29 32 113 CONECT 32 31 33 37 CONECT 33 32 34 35 CONECT 34 33 114 115 116 CONECT 35 33 36 CONECT 36 35 117 118 119 CONECT 37 32 38 41 CONECT 38 37 39 CONECT 39 38 40 42 CONECT 40 39 41 120 CONECT 41 40 37 CONECT 42 39 43 44 CONECT 43 42 CONECT 44 42 45 121 CONECT 45 44 46 87 122 CONECT 46 45 47 50 CONECT 47 46 48 CONECT 48 47 49 51 CONECT 49 48 50 123 CONECT 50 49 46 CONECT 51 48 52 53 CONECT 52 51 CONECT 53 51 54 124 CONECT 54 53 55 90 125 CONECT 55 54 56 126 127 CONECT 56 55 57 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 67 CONECT 60 59 61 89 CONECT 61 60 62 66 CONECT 62 61 63 69 CONECT 63 62 64 128 CONECT 64 63 65 129 CONECT 65 64 66 130 CONECT 66 65 67 61 CONECT 67 66 68 59 CONECT 68 67 131 CONECT 69 62 70 132 133 CONECT 70 69 71 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 87 134 CONECT 74 73 75 CONECT 75 74 76 86 135 CONECT 76 75 77 136 137 CONECT 77 76 78 79 80 CONECT 78 77 138 139 140 CONECT 79 77 141 CONECT 80 77 81 84 142 CONECT 81 80 82 83 CONECT 82 81 143 144 145 CONECT 83 81 146 147 148 CONECT 84 80 85 86 149 CONECT 85 84 150 151 152 CONECT 86 84 75 CONECT 87 73 88 45 153 CONECT 88 87 89 CONECT 89 88 60 154 155 CONECT 90 54 91 94 CONECT 91 90 92 CONECT 92 91 93 12 CONECT 93 92 94 156 CONECT 94 93 90 CONECT 95 9 6 CONECT 96 2 97 98 CONECT 97 96 157 158 CONECT 98 96 CONECT 99 1 CONECT 100 1 CONECT 101 3 CONECT 102 7 CONECT 103 14 CONECT 104 16 CONECT 105 20 CONECT 106 24 CONECT 107 25 CONECT 108 26 CONECT 109 27 CONECT 110 27 CONECT 111 27 CONECT 112 28 CONECT 113 31 CONECT 114 34 CONECT 115 34 CONECT 116 34 CONECT 117 36 CONECT 118 36 CONECT 119 36 CONECT 120 40 CONECT 121 44 CONECT 122 45 CONECT 123 49 CONECT 124 53 CONECT 125 54 CONECT 126 55 CONECT 127 55 CONECT 128 63 CONECT 129 64 CONECT 130 65 CONECT 131 68 CONECT 132 69 CONECT 133 69 CONECT 134 73 CONECT 135 75 CONECT 136 76 CONECT 137 76 CONECT 138 78 CONECT 139 78 CONECT 140 78 CONECT 141 79 CONECT 142 80 CONECT 143 82 CONECT 144 82 CONECT 145 82 CONECT 146 83 CONECT 147 83 CONECT 148 83 CONECT 149 84 CONECT 150 85 CONECT 151 85 CONECT 152 85 CONECT 153 87 CONECT 154 89 CONECT 155 89 CONECT 156 93 CONECT 157 97 CONECT 158 97 MASTER 0 0 0 0 0 0 0 0 158 0 338 0 END SMILES for NP0004603 (Nocathiacin I)[H]ON1C2=C([H])C([H])=C([H])C3=C2C2=C1C(=O)OC([H])([H])[C@]1([H])N([H])C(=O)C4=C([H])SC(=N4)[C@@]([H])(N([H])C(=O)C4=C([H])SC(=N4)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C4=C([H])SC(=N4)C4=C(N=C(C5=NC(=C([H])S5)C(=O)N([H])C(=C([H])[H])C(=O)N([H])[H])C(O[H])=C4[H])C4=C([H])SC1=N4)[C@]([H])(O[H])C([H])([H])[H])=C(/OC([H])([H])[H])C([H])([H])[H])[C@]([H])(OC2([H])[H])[C@]([H])(O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@](O[H])(C([H])([H])[H])C1([H])[H])C(=O)OC3([H])[H] INCHI for NP0004603 (Nocathiacin I)InChI=1S/C61H60N14O18S5/c1-22(48(62)78)63-49(79)31-19-97-57(68-31)42-36(77)12-27-41(70-42)30-17-95-55(65-30)29-16-91-59(84)44-28-15-89-45(46(93-37-13-61(5,86)47(74(6)7)25(4)92-37)60(85)90-14-26-10-9-11-35(38(26)28)75(44)87)43(58-69-32(20-98-58)50(80)64-29)73-52(82)34-21-96-56(67-34)40(24(3)88-8)72-53(83)39(23(2)76)71-51(81)33-18-94-54(27)66-33/h9-12,17-21,23,25,29,37,39,43,45-47,76-77,86-87H,1,13-16H2,2-8H3,(H2,62,78)(H,63,79)(H,64,80)(H,71,81)(H,72,83)(H,73,82)/b40-24+/t23-,25+,29+,37+,39+,43+,45+,46+,47-,61+/m1/s1 3D Structure for NP0004603 (Nocathiacin I) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C61H60N14O18S5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1437.5300 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1436.28136 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-({2-[(1S,18S,21E,28S,29S,30S)-30-{[(2S,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-9,52-dihydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decaazadecacyclo[26.16.6.2^{29,40}.1^{2,5}.1^{12,15}.1^{22,25}.1^{38,41}.1^{47,50}.0^{6,11}.0^{34,39}]heptapentaconta-2(57),4,6(11),7,9,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-({2-[(1S,18S,21E,28S,29S,30S)-30-{[(2S,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-9,52-dihydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decaazadecacyclo[26.16.6.2^{29,40}.1^{2,5}.1^{12,15}.1^{22,25}.1^{38,41}.1^{47,50}.0^{6,11}.0^{34,39}]heptapentaconta-2(57),4,6(11),7,9,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO\C(C)=C1\NC(=O)[C@@H](NC(=O)C2=CSC(=N2)C2=CC(O)=C(N=C2C2=CSC(=N2)[C@@H]2COC(=O)C3=C4CO[C@@H]([C@H](NC(=O)C5=CSC1=N5)C1=NC(=CS1)C(=O)N2)[C@H](O[C@H]1C[C@](C)(O)[C@@H]([C@H](C)O1)N(C)C)C(=O)OCC1=C4C(=CC=C1)N3O)C1=NC(=CS1)C(=O)NC(=C)C(N)=O)[C@@H](C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C61H60N14O18S5/c1-22(48(62)78)63-49(79)31-19-97-57(68-31)42-36(77)12-27-41(70-42)30-17-95-55(65-30)29-16-91-59(84)44-28-15-89-45(46(93-37-13-61(5,86)47(74(6)7)25(4)92-37)60(85)90-14-26-10-9-11-35(38(26)28)75(44)87)43(58-69-32(20-98-58)50(80)64-29)73-52(82)34-21-96-56(67-34)40(24(3)88-8)72-53(83)39(23(2)76)71-51(81)33-18-94-54(27)66-33/h9-12,17-21,23,25,29,37,39,43,45-47,76-77,86-87H,1,13-16H2,2-8H3,(H2,62,78)(H,63,79)(H,64,80)(H,71,81)(H,72,83)(H,73,82)/b40-24+/t23-,25+,29+,37+,39+,43+,45+,46+,47-,61+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FFLJEMWVYVKPDW-UMNFMQIXSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | NPA016398 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 10190178 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 16142519 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| General References |
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