Showing NP-Card for Plusbacin A3 (NP0005167)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:29:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:51:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0005167 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Plusbacin A3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Plusbacin A3 is found in Pseudomonas sp. and Pseudomonas sp. PB-6250 (FERM BP-2938). Based on a literature review very few articles have been published on 2-[9-(3-carbamimidamidopropyl)-28-[carboxy(hydroxy)methyl]-5,8,11,13,20,23,30,32-octahydroxy-21-(1-hydroxyethyl)-3-(hydroxymethyl)-18-methyl-25-(11-methyldodecyl)-2,17,27-trioxo-26-oxa-1,4,7,10,16,19,22,29-octaazatricyclo[29.3.0.0¹²,¹⁶]Tetratriaconta-4,7,10,19,22,29-hexaen-6-yl]-2-hydroxyacetic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0005167 (Plusbacin A3)
Mrv1652307012118013D
164166 0 0 0 0 999 V2000
14.4363 0.9706 -1.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5516 -0.2278 -1.0540 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3379 -1.4847 -1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8358 -0.2536 0.2819 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9652 0.9705 0.4591 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2397 0.9798 1.7613 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3197 -0.2064 1.9446 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2665 -0.2671 0.8613 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3865 -1.4696 1.1178 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3145 -1.6273 0.0875 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3808 -0.4289 0.0220 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3243 -0.6470 -1.0411 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3565 0.4913 -1.1778 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6280 0.6705 0.1351 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6365 1.8200 0.0635 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3007 3.0764 0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4281 3.3338 -0.0636 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8207 3.9881 1.4664 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5730 4.6801 1.4894 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5207 5.7814 0.4918 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0582 5.4723 -0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2966 6.4437 0.4990 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3726 3.8298 1.6139 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4847 2.9959 2.5954 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8007 3.7800 0.8885 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0419 3.4352 -0.4962 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2649 1.9257 -0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1650 4.2176 -1.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7738 5.3105 -1.6596 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5295 3.9491 -1.0224 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6174 4.3040 -1.9521 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6828 4.8392 -0.9656 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1757 4.4423 0.3947 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2507 5.4367 0.8070 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3042 3.2507 0.0155 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0654 2.1335 -0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3587 1.3017 -1.2265 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4247 1.8077 -0.4504 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2977 1.8002 0.6959 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4555 2.7620 0.5558 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.3415 2.5713 -0.6073 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0660 1.2717 -0.7373 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.8995 1.0202 0.4074 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.4942 -0.0977 0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3906 -1.2151 -0.2089 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.2861 -0.1604 1.8407 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7843 0.4870 1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4239 0.5796 2.2801 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6907 -0.7718 0.6026 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5369 -1.4856 0.0757 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9879 -2.4670 -0.9895 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6215 -1.6939 -2.0125 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9447 -3.4746 -0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5790 -4.2558 0.4181 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2331 -3.5640 -1.0104 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8459 -2.2156 1.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0042 -1.6804 2.3206 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0673 -3.3772 1.0658 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0120 -3.6212 0.0536 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3101 -4.9661 -0.5114 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4396 -5.2665 -1.5472 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7430 -3.5009 0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6479 -2.3397 1.3943 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6667 -4.3382 1.0050 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1634 -4.9619 2.2629 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2884 -6.4151 1.8335 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6948 -6.3458 0.4396 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3551 -7.1415 -0.4442 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6932 -4.8512 0.0554 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6999 -4.3680 0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5929 -5.2202 -0.1128 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1626 -3.2162 0.8919 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0790 -1.8308 0.5227 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0750 -1.5301 -0.9282 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2460 -2.0578 -1.5007 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1440 -1.9618 -1.6443 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2450 -1.5219 -1.2342 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0558 -2.8174 -2.7230 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1142 -1.0202 1.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8558 -0.9323 2.5043 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1408 -0.5046 0.6230 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3128 0.6729 -1.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8515 1.7770 -1.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8601 1.3252 -0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7703 -0.1858 -1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6308 -2.2805 -1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0114 -1.2873 -2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9089 -1.8135 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6054 -0.2905 1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2199 -1.1557 0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3081 1.1310 -0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6505 1.8560 0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6914 1.9269 1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0199 0.9002 2.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8584 -1.1646 2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7889 -0.0571 2.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8085 -0.4598 -0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6994 0.6674 0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9432 -1.4253 2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9985 -2.3936 1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7865 -1.8503 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7417 -2.5566 0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9739 -0.2557 1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0064 0.4464 -0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7773 -1.5539 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8260 -0.7746 -2.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9273 1.4074 -1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6548 0.2525 -2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4346 1.0280 0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2017 1.9369 -0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7932 1.5131 0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5157 4.1634 2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5741 5.2437 2.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2333 6.5826 0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0507 5.9550 -1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0799 4.3972 -1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3841 5.9315 -1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2036 6.8111 1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7034 4.0277 1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1419 3.6079 -1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7215 1.8156 -1.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2541 1.4275 -0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9631 1.5556 0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3560 5.1323 -2.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9902 3.4359 -2.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6695 4.4540 -1.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7422 5.9452 -1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8605 4.3165 1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6829 6.0754 1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7365 2.9467 0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9468 1.5118 -1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7132 2.1850 1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0487 3.7958 0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0425 2.6256 1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0792 3.4339 -0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7951 2.7124 -1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7363 1.3735 -1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3925 0.4531 -1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7470 -1.2431 -1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9791 -2.0456 -0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1305 0.5391 2.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9990 -0.8996 1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6071 -1.3369 0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8082 -0.8341 -0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1781 -2.9759 -1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1969 -2.2749 -2.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5459 -4.3860 -1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2216 -4.1493 1.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0379 -2.7849 -0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3277 -5.0533 -0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2854 -5.7654 0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7448 -6.1133 -1.9584 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6970 -4.6908 3.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1000 -4.7676 2.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3278 -6.7464 1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6903 -7.0173 2.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3689 -6.6889 0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1392 -6.9671 -1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9595 -4.7249 -0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7215 -3.3722 1.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0852 -1.4628 0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1553 -0.4309 -1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6644 -2.7533 -0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7353 -2.6364 -3.4770 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
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 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 1 0 0 0 0
19 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
26 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 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
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 3 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
39 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
50 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
59 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
73 79 1 0 0 0 0
79 80 2 0 0 0 0
79 81 1 0 0 0 0
81 14 1 0 0 0 0
35 30 1 0 0 0 0
69 64 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
1 84 1 0 0 0 0
2 85 1 6 0 0 0
3 86 1 0 0 0 0
3 87 1 0 0 0 0
3 88 1 0 0 0 0
4 89 1 0 0 0 0
4 90 1 0 0 0 0
5 91 1 0 0 0 0
5 92 1 0 0 0 0
6 93 1 0 0 0 0
6 94 1 0 0 0 0
7 95 1 0 0 0 0
7 96 1 0 0 0 0
8 97 1 0 0 0 0
8 98 1 0 0 0 0
9 99 1 0 0 0 0
9100 1 0 0 0 0
10101 1 0 0 0 0
10102 1 0 0 0 0
11103 1 0 0 0 0
11104 1 0 0 0 0
12105 1 0 0 0 0
12106 1 0 0 0 0
13107 1 0 0 0 0
13108 1 0 0 0 0
14109 1 1 0 0 0
15110 1 0 0 0 0
15111 1 0 0 0 0
18112 1 0 0 0 0
19113 1 1 0 0 0
20114 1 1 0 0 0
21115 1 0 0 0 0
21116 1 0 0 0 0
21117 1 0 0 0 0
22118 1 0 0 0 0
25119 1 0 0 0 0
26120 1 6 0 0 0
27121 1 0 0 0 0
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27123 1 0 0 0 0
31124 1 0 0 0 0
31125 1 0 0 0 0
32126 1 0 0 0 0
32127 1 0 0 0 0
33128 1 1 0 0 0
34129 1 0 0 0 0
35130 1 1 0 0 0
38131 1 0 0 0 0
39132 1 1 0 0 0
40133 1 0 0 0 0
40134 1 0 0 0 0
41135 1 0 0 0 0
41136 1 0 0 0 0
42137 1 0 0 0 0
42138 1 0 0 0 0
45139 1 0 0 0 0
45140 1 0 0 0 0
46141 1 0 0 0 0
46142 1 0 0 0 0
49143 1 0 0 0 0
50144 1 6 0 0 0
51145 1 6 0 0 0
52146 1 0 0 0 0
55147 1 0 0 0 0
58148 1 0 0 0 0
59149 1 6 0 0 0
60150 1 0 0 0 0
60151 1 0 0 0 0
61152 1 0 0 0 0
65153 1 0 0 0 0
65154 1 0 0 0 0
66155 1 0 0 0 0
66156 1 0 0 0 0
67157 1 1 0 0 0
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69159 1 6 0 0 0
72160 1 0 0 0 0
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74162 1 1 0 0 0
75163 1 0 0 0 0
78164 1 0 0 0 0
M END
3D MOL for NP0005167 (Plusbacin A3)
RDKit 3D
164166 0 0 0 0 0 0 0 0999 V2000
14.4363 0.9706 -1.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5516 -0.2278 -1.0540 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3379 -1.4847 -1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8358 -0.2536 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9652 0.9705 0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2397 0.9798 1.7613 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3197 -0.2064 1.9446 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2665 -0.2671 0.8613 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3865 -1.4696 1.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 -1.6273 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3808 -0.4289 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3243 -0.6470 -1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3565 0.4913 -1.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6280 0.6705 0.1351 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6365 1.8200 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3007 3.0764 0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4281 3.3338 -0.0636 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8207 3.9881 1.4664 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5730 4.6801 1.4894 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5207 5.7814 0.4918 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0582 5.4723 -0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2966 6.4437 0.4990 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3726 3.8298 1.6139 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4847 2.9959 2.5954 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8007 3.7800 0.8885 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0419 3.4352 -0.4962 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2649 1.9257 -0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1650 4.2176 -1.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7738 5.3105 -1.6596 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5295 3.9491 -1.0224 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6174 4.3040 -1.9521 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6828 4.8392 -0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1757 4.4423 0.3947 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2507 5.4367 0.8070 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3042 3.2507 0.0155 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0654 2.1335 -0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3587 1.3017 -1.2265 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4247 1.8077 -0.4504 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2977 1.8002 0.6959 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4555 2.7620 0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3415 2.5713 -0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0660 1.2717 -0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8995 1.0202 0.4074 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.4942 -0.0977 0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3906 -1.2151 -0.2089 N 0 0 0 0 0 0 0 0 0 0 0 0
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-8.4239 0.5796 2.2801 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5369 -1.4856 0.0757 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.3551 -7.1415 -0.4442 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6932 -4.8512 0.0554 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6999 -4.3680 0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5929 -5.2202 -0.1128 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1626 -3.2162 0.8919 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0790 -1.8308 0.5227 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0750 -1.5301 -0.9282 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.8558 -0.9323 2.5043 O 0 0 0 0 0 0 0 0 0 0 0 0
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14.8601 1.3252 -0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.6505 1.8560 0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6914 1.9269 1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0199 0.9002 2.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8584 -1.1646 2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7889 -0.0571 2.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8085 -0.4598 -0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.9432 -1.4253 2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9985 -2.3936 1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7865 -1.8503 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7417 -2.5566 0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9739 -0.2557 1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.7773 -1.5539 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.9273 1.4074 -1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6548 0.2525 -2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4346 1.0280 0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2017 1.9369 -0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7932 1.5131 0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5157 4.1634 2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5741 5.2437 2.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2333 6.5826 0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0507 5.9550 -1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0799 4.3972 -1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3841 5.9315 -1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2036 6.8111 1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3560 5.1323 -2.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9902 3.4359 -2.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6695 4.4540 -1.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7422 5.9452 -1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8605 4.3165 1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6829 6.0754 1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7365 2.9467 0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9468 1.5118 -1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7132 2.1850 1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0487 3.7958 0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.0792 3.4339 -0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6970 -4.6908 3.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3689 -6.6889 0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0852 -1.4628 0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1553 -0.4309 -1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6644 -2.7533 -0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7353 -2.6364 -3.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
20 22 1 0
19 23 1 0
23 24 2 0
23 25 1 0
25 26 1 0
26 27 1 0
26 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
33 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
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40 41 1 0
41 42 1 0
42 43 1 0
43 44 2 3
44 45 1 0
44 46 1 0
39 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
51 53 1 0
53 54 2 0
53 55 1 0
50 56 1 0
56 57 2 0
56 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
59 62 1 0
62 63 2 0
62 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
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72 73 1 0
73 74 1 0
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81 14 1 0
35 30 1 0
69 64 1 0
1 82 1 0
1 83 1 0
1 84 1 0
2 85 1 6
3 86 1 0
3 87 1 0
3 88 1 0
4 89 1 0
4 90 1 0
5 91 1 0
5 92 1 0
6 93 1 0
6 94 1 0
7 95 1 0
7 96 1 0
8 97 1 0
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9100 1 0
10101 1 0
10102 1 0
11103 1 0
11104 1 0
12105 1 0
12106 1 0
13107 1 0
13108 1 0
14109 1 1
15110 1 0
15111 1 0
18112 1 0
19113 1 1
20114 1 1
21115 1 0
21116 1 0
21117 1 0
22118 1 0
25119 1 0
26120 1 6
27121 1 0
27122 1 0
27123 1 0
31124 1 0
31125 1 0
32126 1 0
32127 1 0
33128 1 1
34129 1 0
35130 1 1
38131 1 0
39132 1 1
40133 1 0
40134 1 0
41135 1 0
41136 1 0
42137 1 0
42138 1 0
45139 1 0
45140 1 0
46141 1 0
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49143 1 0
50144 1 6
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55147 1 0
58148 1 0
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60150 1 0
60151 1 0
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65153 1 0
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66156 1 0
67157 1 1
68158 1 0
69159 1 6
72160 1 0
73161 1 1
74162 1 1
75163 1 0
78164 1 0
M END
3D SDF for NP0005167 (Plusbacin A3)
Mrv1652307012118013D
164166 0 0 0 0 999 V2000
14.4363 0.9706 -1.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5516 -0.2278 -1.0540 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3379 -1.4847 -1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8358 -0.2536 0.2819 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9652 0.9705 0.4591 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2397 0.9798 1.7613 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3197 -0.2064 1.9446 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2665 -0.2671 0.8613 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3865 -1.4696 1.1178 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3145 -1.6273 0.0875 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3808 -0.4289 0.0220 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3243 -0.6470 -1.0411 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3565 0.4913 -1.1778 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6280 0.6705 0.1351 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6365 1.8200 0.0635 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3007 3.0764 0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4281 3.3338 -0.0636 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8207 3.9881 1.4664 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5730 4.6801 1.4894 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5207 5.7814 0.4918 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0582 5.4723 -0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2966 6.4437 0.4990 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3726 3.8298 1.6139 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4847 2.9959 2.5954 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8007 3.7800 0.8885 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0419 3.4352 -0.4962 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2649 1.9257 -0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1650 4.2176 -1.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5295 3.9491 -1.0224 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6174 4.3040 -1.9521 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6828 4.8392 -0.9656 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1757 4.4423 0.3947 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2507 5.4367 0.8070 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3042 3.2507 0.0155 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0654 2.1335 -0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3587 1.3017 -1.2265 O 0 0 0 0 0 0 0 0 0 0 0 0
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-7.2977 1.8002 0.6959 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4555 2.7620 0.5558 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.3415 2.5713 -0.6073 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0660 1.2717 -0.7373 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.8995 1.0202 0.4074 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.4942 -0.0977 0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3906 -1.2151 -0.2089 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.2861 -0.1604 1.8407 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7843 0.4870 1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4239 0.5796 2.2801 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6907 -0.7718 0.6026 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5369 -1.4856 0.0757 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9879 -2.4670 -0.9895 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6215 -1.6939 -2.0125 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9447 -3.4746 -0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5790 -4.2558 0.4181 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2331 -3.5640 -1.0104 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8459 -2.2156 1.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0042 -1.6804 2.3206 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0673 -3.3772 1.0658 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0120 -3.6212 0.0536 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3101 -4.9661 -0.5114 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4396 -5.2665 -1.5472 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7430 -3.5009 0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6479 -2.3397 1.3943 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6667 -4.3382 1.0050 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1634 -4.9619 2.2629 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2884 -6.4151 1.8335 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6948 -6.3458 0.4396 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3551 -7.1415 -0.4442 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6932 -4.8512 0.0554 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6999 -4.3680 0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5929 -5.2202 -0.1128 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1626 -3.2162 0.8919 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0790 -1.8308 0.5227 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0750 -1.5301 -0.9282 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2460 -2.0578 -1.5007 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.1142 -1.0202 1.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8558 -0.9323 2.5043 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1408 -0.5046 0.6230 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3128 0.6729 -1.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8515 1.7770 -1.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8601 1.3252 -0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7703 -0.1858 -1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6308 -2.2805 -1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0114 -1.2873 -2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9089 -1.8135 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6054 -0.2905 1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2199 -1.1557 0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3081 1.1310 -0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6505 1.8560 0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6914 1.9269 1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0199 0.9002 2.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8584 -1.1646 2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7889 -0.0571 2.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8085 -0.4598 -0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6994 0.6674 0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9432 -1.4253 2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9985 -2.3936 1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7865 -1.8503 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7417 -2.5566 0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9739 -0.2557 1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0064 0.4464 -0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7773 -1.5539 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8260 -0.7746 -2.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9273 1.4074 -1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6548 0.2525 -2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4346 1.0280 0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2017 1.9369 -0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7932 1.5131 0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5157 4.1634 2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5741 5.2437 2.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2333 6.5826 0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0507 5.9550 -1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0799 4.3972 -1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3841 5.9315 -1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2036 6.8111 1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7034 4.0277 1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.6695 4.4540 -1.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.8605 4.3165 1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6829 6.0754 1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7365 2.9467 0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9468 1.5118 -1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7132 2.1850 1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0487 3.7958 0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0425 2.6256 1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0792 3.4339 -0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7951 2.7124 -1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7363 1.3735 -1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3925 0.4531 -1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7470 -1.2431 -1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9791 -2.0456 -0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1305 0.5391 2.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9990 -0.8996 1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6071 -1.3369 0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8082 -0.8341 -0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1781 -2.9759 -1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1969 -2.2749 -2.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5459 -4.3860 -1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2216 -4.1493 1.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0379 -2.7849 -0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3277 -5.0533 -0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2854 -5.7654 0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7448 -6.1133 -1.9584 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6970 -4.6908 3.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1000 -4.7676 2.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3278 -6.7464 1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6903 -7.0173 2.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3689 -6.6889 0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1392 -6.9671 -1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9595 -4.7249 -0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7215 -3.3722 1.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0852 -1.4628 0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1553 -0.4309 -1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6644 -2.7533 -0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7353 -2.6364 -3.4770 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
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 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 1 0 0 0 0
19 23 1 0 0 0 0
23 24 2 0 0 0 0
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25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 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
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 3 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
39 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
50 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
59 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
73 79 1 0 0 0 0
79 80 2 0 0 0 0
79 81 1 0 0 0 0
81 14 1 0 0 0 0
35 30 1 0 0 0 0
69 64 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
1 84 1 0 0 0 0
2 85 1 6 0 0 0
3 86 1 0 0 0 0
3 87 1 0 0 0 0
3 88 1 0 0 0 0
4 89 1 0 0 0 0
4 90 1 0 0 0 0
5 91 1 0 0 0 0
5 92 1 0 0 0 0
6 93 1 0 0 0 0
6 94 1 0 0 0 0
7 95 1 0 0 0 0
7 96 1 0 0 0 0
8 97 1 0 0 0 0
8 98 1 0 0 0 0
9 99 1 0 0 0 0
9100 1 0 0 0 0
10101 1 0 0 0 0
10102 1 0 0 0 0
11103 1 0 0 0 0
11104 1 0 0 0 0
12105 1 0 0 0 0
12106 1 0 0 0 0
13107 1 0 0 0 0
13108 1 0 0 0 0
14109 1 1 0 0 0
15110 1 0 0 0 0
15111 1 0 0 0 0
18112 1 0 0 0 0
19113 1 1 0 0 0
20114 1 1 0 0 0
21115 1 0 0 0 0
21116 1 0 0 0 0
21117 1 0 0 0 0
22118 1 0 0 0 0
25119 1 0 0 0 0
26120 1 6 0 0 0
27121 1 0 0 0 0
27122 1 0 0 0 0
27123 1 0 0 0 0
31124 1 0 0 0 0
31125 1 0 0 0 0
32126 1 0 0 0 0
32127 1 0 0 0 0
33128 1 1 0 0 0
34129 1 0 0 0 0
35130 1 1 0 0 0
38131 1 0 0 0 0
39132 1 1 0 0 0
40133 1 0 0 0 0
40134 1 0 0 0 0
41135 1 0 0 0 0
41136 1 0 0 0 0
42137 1 0 0 0 0
42138 1 0 0 0 0
45139 1 0 0 0 0
45140 1 0 0 0 0
46141 1 0 0 0 0
46142 1 0 0 0 0
49143 1 0 0 0 0
50144 1 6 0 0 0
51145 1 6 0 0 0
52146 1 0 0 0 0
55147 1 0 0 0 0
58148 1 0 0 0 0
59149 1 6 0 0 0
60150 1 0 0 0 0
60151 1 0 0 0 0
61152 1 0 0 0 0
65153 1 0 0 0 0
65154 1 0 0 0 0
66155 1 0 0 0 0
66156 1 0 0 0 0
67157 1 1 0 0 0
68158 1 0 0 0 0
69159 1 6 0 0 0
72160 1 0 0 0 0
73161 1 1 0 0 0
74162 1 1 0 0 0
75163 1 0 0 0 0
78164 1 0 0 0 0
M END
> <DATABASE_ID>
NP0005167
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]([H])(O[H])[C@@]1([H])N([H])C(=O)[C@]2([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]3([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@@]([H])(OC1=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])[C@]([H])(O[H])C(=O)O[H])C([H])([H])O[H])C([H])([H])C([H])([H])[C@@]2([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C50H83N11O20/c1-24(2)14-11-9-7-5-6-8-10-12-15-27-22-32(66)57-33(26(4)63)41(70)54-25(3)45(74)60-20-17-30(64)36(60)43(72)55-28(16-13-19-53-50(51)52)40(69)58-34(38(67)47(76)77)42(71)56-29(23-62)46(75)61-21-18-31(65)37(61)44(73)59-35(49(80)81-27)39(68)48(78)79/h24-31,33-39,62-65,67-68H,5-23H2,1-4H3,(H,54,70)(H,55,72)(H,56,71)(H,57,66)(H,58,69)(H,59,73)(H,76,77)(H,78,79)(H4,51,52,53)/t25-,26+,27-,28-,29+,30-,31+,33-,34+,35+,36-,37+,38-,39+/m0/s1
> <INCHI_KEY>
HFPVTZNYHFSJMC-UHFFFAOYSA-N
> <FORMULA>
C50H83N11O20
> <MOLECULAR_WEIGHT>
1158.271
> <EXACT_MASS>
1157.581584117
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
164
> <JCHEM_AVERAGE_POLARIZABILITY>
118.04724368766884
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-[(3R,6R,9S,12S,13S,18S,21S,25S,28R,31R,32R)-28-[(R)-carboxy(hydroxy)methyl]-9-{3-[(diaminomethylidene)amino]propyl}-13,32-dihydroxy-21-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-25-(11-methyldodecyl)-2,5,8,11,17,20,23,27,30-nonaoxo-26-oxa-1,4,7,10,16,19,22,29-octaazatricyclo[29.3.0.0^{12,16}]tetratriacontan-6-yl]-2-hydroxyacetic acid
> <ALOGPS_LOGP>
-0.61
> <JCHEM_LOGP>
-7.7725125493912275
> <ALOGPS_LOGS>
-3.81
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.403450213406173
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8013255293035666
> <JCHEM_PKA_STRONGEST_BASIC>
10.587560698603873
> <JCHEM_POLAR_SURFACE_AREA>
501.90000000000003
> <JCHEM_REFRACTIVITY>
276.83410000000015
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.79e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(S)-[(3R,6R,9S,12S,13S,18S,21S,25S,28R,31R,32R)-28-[(R)-carboxy(hydroxy)methyl]-9-{3-[(diaminomethylidene)amino]propyl}-13,32-dihydroxy-21-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-25-(11-methyldodecyl)-2,5,8,11,17,20,23,27,30-nonaoxo-26-oxa-1,4,7,10,16,19,22,29-octaazatricyclo[29.3.0.0^{12,16}]tetratriacontan-6-yl](hydroxy)acetic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0005167 (Plusbacin A3)
RDKit 3D
164166 0 0 0 0 0 0 0 0999 V2000
14.4363 0.9706 -1.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5516 -0.2278 -1.0540 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3379 -1.4847 -1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8358 -0.2536 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9652 0.9705 0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2397 0.9798 1.7613 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3197 -0.2064 1.9446 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2665 -0.2671 0.8613 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3865 -1.4696 1.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 -1.6273 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3808 -0.4289 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3243 -0.6470 -1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3565 0.4913 -1.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6280 0.6705 0.1351 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6365 1.8200 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3007 3.0764 0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4281 3.3338 -0.0636 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8207 3.9881 1.4664 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5730 4.6801 1.4894 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5207 5.7814 0.4918 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0582 5.4723 -0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2966 6.4437 0.4990 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3726 3.8298 1.6139 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4847 2.9959 2.5954 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8007 3.7800 0.8885 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0419 3.4352 -0.4962 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2649 1.9257 -0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1650 4.2176 -1.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7738 5.3105 -1.6596 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5295 3.9491 -1.0224 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6174 4.3040 -1.9521 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6828 4.8392 -0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1757 4.4423 0.3947 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2507 5.4367 0.8070 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3042 3.2507 0.0155 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0654 2.1335 -0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3587 1.3017 -1.2265 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4247 1.8077 -0.4504 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2977 1.8002 0.6959 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4555 2.7620 0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3415 2.5713 -0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0660 1.2717 -0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8995 1.0202 0.4074 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.4942 -0.0977 0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3906 -1.2151 -0.2089 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.2861 -0.1604 1.8407 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7843 0.4870 1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4239 0.5796 2.2801 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6907 -0.7718 0.6026 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5369 -1.4856 0.0757 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9879 -2.4670 -0.9895 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6215 -1.6939 -2.0125 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9447 -3.4746 -0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5790 -4.2558 0.4181 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2331 -3.5640 -1.0104 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8459 -2.2156 1.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0042 -1.6804 2.3206 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0673 -3.3772 1.0658 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0120 -3.6212 0.0536 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3101 -4.9661 -0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4396 -5.2665 -1.5472 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7430 -3.5009 0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6479 -2.3397 1.3943 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6667 -4.3382 1.0050 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1634 -4.9619 2.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2884 -6.4151 1.8335 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6948 -6.3458 0.4396 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3551 -7.1415 -0.4442 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6932 -4.8512 0.0554 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6999 -4.3680 0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5929 -5.2202 -0.1128 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1626 -3.2162 0.8919 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0790 -1.8308 0.5227 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0750 -1.5301 -0.9282 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2460 -2.0578 -1.5007 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1440 -1.9618 -1.6443 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2450 -1.5219 -1.2342 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0558 -2.8174 -2.7230 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1142 -1.0202 1.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8558 -0.9323 2.5043 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1408 -0.5046 0.6230 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3128 0.6729 -1.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8515 1.7770 -1.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8601 1.3252 -0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7703 -0.1858 -1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6308 -2.2805 -1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0114 -1.2873 -2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9089 -1.8135 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6054 -0.2905 1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2199 -1.1557 0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3081 1.1310 -0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6505 1.8560 0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6914 1.9269 1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0199 0.9002 2.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8584 -1.1646 2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7889 -0.0571 2.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8085 -0.4598 -0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6994 0.6674 0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9432 -1.4253 2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9985 -2.3936 1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7865 -1.8503 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7417 -2.5566 0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9739 -0.2557 1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0064 0.4464 -0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7773 -1.5539 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8260 -0.7746 -2.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9273 1.4074 -1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6548 0.2525 -2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4346 1.0280 0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2017 1.9369 -0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7932 1.5131 0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5157 4.1634 2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5741 5.2437 2.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2333 6.5826 0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0507 5.9550 -1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0799 4.3972 -1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3841 5.9315 -1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2036 6.8111 1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7034 4.0277 1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1419 3.6079 -1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7215 1.8156 -1.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2541 1.4275 -0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9631 1.5556 0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3560 5.1323 -2.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9902 3.4359 -2.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6695 4.4540 -1.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7422 5.9452 -1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8605 4.3165 1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6829 6.0754 1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7365 2.9467 0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9468 1.5118 -1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7132 2.1850 1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0487 3.7958 0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0425 2.6256 1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0792 3.4339 -0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7353 -2.6364 -3.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0005167 (Plusbacin A3)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 14.436 0.971 -1.196 0.00 0.00 C+0 HETATM 2 C UNK 0 13.552 -0.228 -1.054 0.00 0.00 C+0 HETATM 3 C UNK 0 14.338 -1.485 -1.279 0.00 0.00 C+0 HETATM 4 C UNK 0 12.836 -0.254 0.282 0.00 0.00 C+0 HETATM 5 C UNK 0 11.965 0.971 0.459 0.00 0.00 C+0 HETATM 6 C UNK 0 11.240 0.980 1.761 0.00 0.00 C+0 HETATM 7 C UNK 0 10.320 -0.206 1.945 0.00 0.00 C+0 HETATM 8 C UNK 0 9.267 -0.267 0.861 0.00 0.00 C+0 HETATM 9 C UNK 0 8.386 -1.470 1.118 0.00 0.00 C+0 HETATM 10 C UNK 0 7.314 -1.627 0.088 0.00 0.00 C+0 HETATM 11 C UNK 0 6.381 -0.429 0.022 0.00 0.00 C+0 HETATM 12 C UNK 0 5.324 -0.647 -1.041 0.00 0.00 C+0 HETATM 13 C UNK 0 4.356 0.491 -1.178 0.00 0.00 C+0 HETATM 14 C UNK 0 3.628 0.671 0.135 0.00 0.00 C+0 HETATM 15 C UNK 0 2.636 1.820 0.064 0.00 0.00 C+0 HETATM 16 C UNK 0 3.301 3.076 0.504 0.00 0.00 C+0 HETATM 17 O UNK 0 4.428 3.334 -0.064 0.00 0.00 O+0 HETATM 18 N UNK 0 2.821 3.988 1.466 0.00 0.00 N+0 HETATM 19 C UNK 0 1.573 4.680 1.489 0.00 0.00 C+0 HETATM 20 C UNK 0 1.521 5.781 0.492 0.00 0.00 C+0 HETATM 21 C UNK 0 2.058 5.472 -0.869 0.00 0.00 C+0 HETATM 22 O UNK 0 0.297 6.444 0.499 0.00 0.00 O+0 HETATM 23 C UNK 0 0.373 3.830 1.614 0.00 0.00 C+0 HETATM 24 O UNK 0 0.485 2.996 2.595 0.00 0.00 O+0 HETATM 25 N UNK 0 -0.801 3.780 0.889 0.00 0.00 N+0 HETATM 26 C UNK 0 -1.042 3.435 -0.496 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.265 1.926 -0.655 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.165 4.218 -1.056 0.00 0.00 C+0 HETATM 29 O UNK 0 -1.774 5.311 -1.660 0.00 0.00 O+0 HETATM 30 N UNK 0 -3.530 3.949 -1.022 0.00 0.00 N+0 HETATM 31 C UNK 0 -4.617 4.304 -1.952 0.00 0.00 C+0 HETATM 32 C UNK 0 -5.683 4.839 -0.966 0.00 0.00 C+0 HETATM 33 C UNK 0 -5.176 4.442 0.395 0.00 0.00 C+0 HETATM 34 O UNK 0 -4.251 5.437 0.807 0.00 0.00 O+0 HETATM 35 C UNK 0 -4.304 3.251 0.016 0.00 0.00 C+0 HETATM 36 C UNK 0 -5.065 2.134 -0.537 0.00 0.00 C+0 HETATM 37 O UNK 0 -4.359 1.302 -1.226 0.00 0.00 O+0 HETATM 38 N UNK 0 -6.425 1.808 -0.450 0.00 0.00 N+0 HETATM 39 C UNK 0 -7.298 1.800 0.696 0.00 0.00 C+0 HETATM 40 C UNK 0 -8.456 2.762 0.556 0.00 0.00 C+0 HETATM 41 C UNK 0 -9.341 2.571 -0.607 0.00 0.00 C+0 HETATM 42 C UNK 0 -10.066 1.272 -0.737 0.00 0.00 C+0 HETATM 43 N UNK 0 -10.899 1.020 0.407 0.00 0.00 N+0 HETATM 44 C UNK 0 -11.494 -0.098 0.643 0.00 0.00 C+0 HETATM 45 N UNK 0 -11.391 -1.215 -0.209 0.00 0.00 N+0 HETATM 46 N UNK 0 -12.286 -0.160 1.841 0.00 0.00 N+0 HETATM 47 C UNK 0 -7.784 0.487 1.143 0.00 0.00 C+0 HETATM 48 O UNK 0 -8.424 0.580 2.280 0.00 0.00 O+0 HETATM 49 N UNK 0 -7.691 -0.772 0.603 0.00 0.00 N+0 HETATM 50 C UNK 0 -6.537 -1.486 0.076 0.00 0.00 C+0 HETATM 51 C UNK 0 -6.988 -2.467 -0.990 0.00 0.00 C+0 HETATM 52 O UNK 0 -7.622 -1.694 -2.013 0.00 0.00 O+0 HETATM 53 C UNK 0 -7.945 -3.475 -0.489 0.00 0.00 C+0 HETATM 54 O UNK 0 -7.579 -4.256 0.418 0.00 0.00 O+0 HETATM 55 O UNK 0 -9.233 -3.564 -1.010 0.00 0.00 O+0 HETATM 56 C UNK 0 -5.846 -2.216 1.154 0.00 0.00 C+0 HETATM 57 O UNK 0 -6.004 -1.680 2.321 0.00 0.00 O+0 HETATM 58 N UNK 0 -5.067 -3.377 1.066 0.00 0.00 N+0 HETATM 59 C UNK 0 -4.012 -3.621 0.054 0.00 0.00 C+0 HETATM 60 C UNK 0 -4.310 -4.966 -0.511 0.00 0.00 C+0 HETATM 61 O UNK 0 -3.440 -5.266 -1.547 0.00 0.00 O+0 HETATM 62 C UNK 0 -2.743 -3.501 0.803 0.00 0.00 C+0 HETATM 63 O UNK 0 -2.648 -2.340 1.394 0.00 0.00 O+0 HETATM 64 N UNK 0 -1.667 -4.338 1.005 0.00 0.00 N+0 HETATM 65 C UNK 0 -1.163 -4.962 2.263 0.00 0.00 C+0 HETATM 66 C UNK 0 -1.288 -6.415 1.833 0.00 0.00 C+0 HETATM 67 C UNK 0 -0.695 -6.346 0.440 0.00 0.00 C+0 HETATM 68 O UNK 0 -1.355 -7.141 -0.444 0.00 0.00 O+0 HETATM 69 C UNK 0 -0.693 -4.851 0.055 0.00 0.00 C+0 HETATM 70 C UNK 0 0.700 -4.368 0.308 0.00 0.00 C+0 HETATM 71 O UNK 0 1.593 -5.220 -0.113 0.00 0.00 O+0 HETATM 72 N UNK 0 1.163 -3.216 0.892 0.00 0.00 N+0 HETATM 73 C UNK 0 1.079 -1.831 0.523 0.00 0.00 C+0 HETATM 74 C UNK 0 1.075 -1.530 -0.928 0.00 0.00 C+0 HETATM 75 O UNK 0 2.246 -2.058 -1.501 0.00 0.00 O+0 HETATM 76 C UNK 0 -0.144 -1.962 -1.644 0.00 0.00 C+0 HETATM 77 O UNK 0 -1.245 -1.522 -1.234 0.00 0.00 O+0 HETATM 78 O UNK 0 -0.056 -2.817 -2.723 0.00 0.00 O+0 HETATM 79 C UNK 0 2.114 -1.020 1.272 0.00 0.00 C+0 HETATM 80 O UNK 0 1.856 -0.932 2.504 0.00 0.00 O+0 HETATM 81 O UNK 0 3.141 -0.505 0.623 0.00 0.00 O+0 HETATM 82 H UNK 0 15.313 0.673 -1.825 0.00 0.00 H+0 HETATM 83 H UNK 0 13.851 1.777 -1.705 0.00 0.00 H+0 HETATM 84 H UNK 0 14.860 1.325 -0.229 0.00 0.00 H+0 HETATM 85 H UNK 0 12.770 -0.186 -1.844 0.00 0.00 H+0 HETATM 86 H UNK 0 13.631 -2.281 -1.598 0.00 0.00 H+0 HETATM 87 H UNK 0 15.011 -1.287 -2.159 0.00 0.00 H+0 HETATM 88 H UNK 0 14.909 -1.813 -0.400 0.00 0.00 H+0 HETATM 89 H UNK 0 13.605 -0.291 1.077 0.00 0.00 H+0 HETATM 90 H UNK 0 12.220 -1.156 0.321 0.00 0.00 H+0 HETATM 91 H UNK 0 11.308 1.131 -0.417 0.00 0.00 H+0 HETATM 92 H UNK 0 12.650 1.856 0.468 0.00 0.00 H+0 HETATM 93 H UNK 0 10.691 1.927 1.904 0.00 0.00 H+0 HETATM 94 H UNK 0 12.020 0.900 2.568 0.00 0.00 H+0 HETATM 95 H UNK 0 10.858 -1.165 2.016 0.00 0.00 H+0 HETATM 96 H UNK 0 9.789 -0.057 2.909 0.00 0.00 H+0 HETATM 97 H UNK 0 9.809 -0.460 -0.099 0.00 0.00 H+0 HETATM 98 H UNK 0 8.699 0.667 0.864 0.00 0.00 H+0 HETATM 99 H UNK 0 7.943 -1.425 2.149 0.00 0.00 H+0 HETATM 100 H UNK 0 8.999 -2.394 1.099 0.00 0.00 H+0 HETATM 101 H UNK 0 7.787 -1.850 -0.889 0.00 0.00 H+0 HETATM 102 H UNK 0 6.742 -2.557 0.359 0.00 0.00 H+0 HETATM 103 H UNK 0 5.974 -0.256 1.027 0.00 0.00 H+0 HETATM 104 H UNK 0 7.006 0.446 -0.250 0.00 0.00 H+0 HETATM 105 H UNK 0 4.777 -1.554 -0.736 0.00 0.00 H+0 HETATM 106 H UNK 0 5.826 -0.775 -2.024 0.00 0.00 H+0 HETATM 107 H UNK 0 4.927 1.407 -1.432 0.00 0.00 H+0 HETATM 108 H UNK 0 3.655 0.253 -2.001 0.00 0.00 H+0 HETATM 109 H UNK 0 4.435 1.028 0.846 0.00 0.00 H+0 HETATM 110 H UNK 0 2.202 1.937 -0.962 0.00 0.00 H+0 HETATM 111 H UNK 0 1.793 1.513 0.711 0.00 0.00 H+0 HETATM 112 H UNK 0 3.516 4.163 2.270 0.00 0.00 H+0 HETATM 113 H UNK 0 1.574 5.244 2.504 0.00 0.00 H+0 HETATM 114 H UNK 0 2.233 6.583 0.888 0.00 0.00 H+0 HETATM 115 H UNK 0 3.051 5.955 -1.080 0.00 0.00 H+0 HETATM 116 H UNK 0 2.080 4.397 -1.134 0.00 0.00 H+0 HETATM 117 H UNK 0 1.384 5.931 -1.656 0.00 0.00 H+0 HETATM 118 H UNK 0 0.204 6.811 1.435 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.703 4.028 1.415 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.142 3.608 -1.129 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.722 1.816 -1.662 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.254 1.428 -0.619 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.963 1.556 0.094 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.356 5.132 -2.600 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.990 3.436 -2.501 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.670 4.454 -1.219 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.742 5.945 -1.024 0.00 0.00 H+0 HETATM 128 H UNK 0 -5.861 4.316 1.186 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.683 6.075 1.418 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.736 2.947 0.876 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.947 1.512 -1.345 0.00 0.00 H+0 HETATM 132 H UNK 0 -6.713 2.185 1.608 0.00 0.00 H+0 HETATM 133 H UNK 0 -8.049 3.796 0.615 0.00 0.00 H+0 HETATM 134 H UNK 0 -9.043 2.626 1.520 0.00 0.00 H+0 HETATM 135 H UNK 0 -10.079 3.434 -0.590 0.00 0.00 H+0 HETATM 136 H UNK 0 -8.795 2.712 -1.591 0.00 0.00 H+0 HETATM 137 H UNK 0 -10.736 1.373 -1.670 0.00 0.00 H+0 HETATM 138 H UNK 0 -9.393 0.453 -1.024 0.00 0.00 H+0 HETATM 139 H UNK 0 -10.747 -1.243 -1.014 0.00 0.00 H+0 HETATM 140 H UNK 0 -11.979 -2.046 -0.033 0.00 0.00 H+0 HETATM 141 H UNK 0 -12.130 0.539 2.626 0.00 0.00 H+0 HETATM 142 H UNK 0 -12.999 -0.900 1.901 0.00 0.00 H+0 HETATM 143 H UNK 0 -8.607 -1.337 0.556 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.808 -0.834 -0.397 0.00 0.00 H+0 HETATM 145 H UNK 0 -6.178 -2.976 -1.520 0.00 0.00 H+0 HETATM 146 H UNK 0 -8.197 -2.275 -2.561 0.00 0.00 H+0 HETATM 147 H UNK 0 -9.546 -4.386 -1.495 0.00 0.00 H+0 HETATM 148 H UNK 0 -5.222 -4.149 1.769 0.00 0.00 H+0 HETATM 149 H UNK 0 -4.038 -2.785 -0.653 0.00 0.00 H+0 HETATM 150 H UNK 0 -5.328 -5.053 -0.933 0.00 0.00 H+0 HETATM 151 H UNK 0 -4.285 -5.765 0.279 0.00 0.00 H+0 HETATM 152 H UNK 0 -3.745 -6.113 -1.958 0.00 0.00 H+0 HETATM 153 H UNK 0 -1.697 -4.691 3.150 0.00 0.00 H+0 HETATM 154 H UNK 0 -0.100 -4.768 2.382 0.00 0.00 H+0 HETATM 155 H UNK 0 -2.328 -6.746 1.850 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.690 -7.017 2.523 0.00 0.00 H+0 HETATM 157 H UNK 0 0.369 -6.689 0.549 0.00 0.00 H+0 HETATM 158 H UNK 0 -1.139 -6.967 -1.373 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.960 -4.725 -0.991 0.00 0.00 H+0 HETATM 160 H UNK 0 1.722 -3.372 1.820 0.00 0.00 H+0 HETATM 161 H UNK 0 0.085 -1.463 0.924 0.00 0.00 H+0 HETATM 162 H UNK 0 1.155 -0.431 -1.140 0.00 0.00 H+0 HETATM 163 H UNK 0 2.664 -2.753 -0.908 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.735 -2.636 -3.477 0.00 0.00 H+0 CONECT 1 2 82 83 84 CONECT 2 1 3 4 85 CONECT 3 2 86 87 88 CONECT 4 2 5 89 90 CONECT 5 4 6 91 92 CONECT 6 5 7 93 94 CONECT 7 6 8 95 96 CONECT 8 7 9 97 98 CONECT 9 8 10 99 100 CONECT 10 9 11 101 102 CONECT 11 10 12 103 104 CONECT 12 11 13 105 106 CONECT 13 12 14 107 108 CONECT 14 13 15 81 109 CONECT 15 14 16 110 111 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 112 CONECT 19 18 20 23 113 CONECT 20 19 21 22 114 CONECT 21 20 115 116 117 CONECT 22 20 118 CONECT 23 19 24 25 CONECT 24 23 CONECT 25 23 26 119 CONECT 26 25 27 28 120 CONECT 27 26 121 122 123 CONECT 28 26 29 30 CONECT 29 28 CONECT 30 28 31 35 CONECT 31 30 32 124 125 CONECT 32 31 33 126 127 CONECT 33 32 34 35 128 CONECT 34 33 129 CONECT 35 33 36 30 130 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 131 CONECT 39 38 40 47 132 CONECT 40 39 41 133 134 CONECT 41 40 42 135 136 CONECT 42 41 43 137 138 CONECT 43 42 44 CONECT 44 43 45 46 CONECT 45 44 139 140 CONECT 46 44 141 142 CONECT 47 39 48 49 CONECT 48 47 CONECT 49 47 50 143 CONECT 50 49 51 56 144 CONECT 51 50 52 53 145 CONECT 52 51 146 CONECT 53 51 54 55 CONECT 54 53 CONECT 55 53 147 CONECT 56 50 57 58 CONECT 57 56 CONECT 58 56 59 148 CONECT 59 58 60 62 149 CONECT 60 59 61 150 151 CONECT 61 60 152 CONECT 62 59 63 64 CONECT 63 62 CONECT 64 62 65 69 CONECT 65 64 66 153 154 CONECT 66 65 67 155 156 CONECT 67 66 68 69 157 CONECT 68 67 158 CONECT 69 67 70 64 159 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 73 160 CONECT 73 72 74 79 161 CONECT 74 73 75 76 162 CONECT 75 74 163 CONECT 76 74 77 78 CONECT 77 76 CONECT 78 76 164 CONECT 79 73 80 81 CONECT 80 79 CONECT 81 79 14 CONECT 82 1 CONECT 83 1 CONECT 84 1 CONECT 85 2 CONECT 86 3 CONECT 87 3 CONECT 88 3 CONECT 89 4 CONECT 90 4 CONECT 91 5 CONECT 92 5 CONECT 93 6 CONECT 94 6 CONECT 95 7 CONECT 96 7 CONECT 97 8 CONECT 98 8 CONECT 99 9 CONECT 100 9 CONECT 101 10 CONECT 102 10 CONECT 103 11 CONECT 104 11 CONECT 105 12 CONECT 106 12 CONECT 107 13 CONECT 108 13 CONECT 109 14 CONECT 110 15 CONECT 111 15 CONECT 112 18 CONECT 113 19 CONECT 114 20 CONECT 115 21 CONECT 116 21 CONECT 117 21 CONECT 118 22 CONECT 119 25 CONECT 120 26 CONECT 121 27 CONECT 122 27 CONECT 123 27 CONECT 124 31 CONECT 125 31 CONECT 126 32 CONECT 127 32 CONECT 128 33 CONECT 129 34 CONECT 130 35 CONECT 131 38 CONECT 132 39 CONECT 133 40 CONECT 134 40 CONECT 135 41 CONECT 136 41 CONECT 137 42 CONECT 138 42 CONECT 139 45 CONECT 140 45 CONECT 141 46 CONECT 142 46 CONECT 143 49 CONECT 144 50 CONECT 145 51 CONECT 146 52 CONECT 147 55 CONECT 148 58 CONECT 149 59 CONECT 150 60 CONECT 151 60 CONECT 152 61 CONECT 153 65 CONECT 154 65 CONECT 155 66 CONECT 156 66 CONECT 157 67 CONECT 158 68 CONECT 159 69 CONECT 160 72 CONECT 161 73 CONECT 162 74 CONECT 163 75 CONECT 164 78 MASTER 0 0 0 0 0 0 0 0 164 0 332 0 END SMILES for NP0005167 (Plusbacin A3)[H]OC(=O)[C@]([H])(O[H])[C@@]1([H])N([H])C(=O)[C@]2([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]3([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@@]([H])(OC1=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])[C@]([H])(O[H])C(=O)O[H])C([H])([H])O[H])C([H])([H])C([H])([H])[C@@]2([H])O[H] INCHI for NP0005167 (Plusbacin A3)InChI=1S/C50H83N11O20/c1-24(2)14-11-9-7-5-6-8-10-12-15-27-22-32(66)57-33(26(4)63)41(70)54-25(3)45(74)60-20-17-30(64)36(60)43(72)55-28(16-13-19-53-50(51)52)40(69)58-34(38(67)47(76)77)42(71)56-29(23-62)46(75)61-21-18-31(65)37(61)44(73)59-35(49(80)81-27)39(68)48(78)79/h24-31,33-39,62-65,67-68H,5-23H2,1-4H3,(H,54,70)(H,55,72)(H,56,71)(H,57,66)(H,58,69)(H,59,73)(H,76,77)(H,78,79)(H4,51,52,53)/t25-,26+,27-,28-,29+,30-,31+,33-,34+,35+,36-,37+,38-,39+/m0/s1 3D Structure for NP0005167 (Plusbacin A3) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C50H83N11O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1158.2710 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1157.58158 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-[(3R,6R,9S,12S,13S,18S,21S,25S,28R,31R,32R)-28-[(R)-carboxy(hydroxy)methyl]-9-{3-[(diaminomethylidene)amino]propyl}-13,32-dihydroxy-21-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-25-(11-methyldodecyl)-2,5,8,11,17,20,23,27,30-nonaoxo-26-oxa-1,4,7,10,16,19,22,29-octaazatricyclo[29.3.0.0^{12,16}]tetratriacontan-6-yl]-2-hydroxyacetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (S)-[(3R,6R,9S,12S,13S,18S,21S,25S,28R,31R,32R)-28-[(R)-carboxy(hydroxy)methyl]-9-{3-[(diaminomethylidene)amino]propyl}-13,32-dihydroxy-21-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-25-(11-methyldodecyl)-2,5,8,11,17,20,23,27,30-nonaoxo-26-oxa-1,4,7,10,16,19,22,29-octaazatricyclo[29.3.0.0^{12,16}]tetratriacontan-6-yl](hydroxy)acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)CCCCCCCCCCC1CC(=O)NC(C(C)O)C(=O)NC(C)C(=O)N2CCC(O)C2C(=O)NC(CCCN=C(N)N)C(=O)NC(C(O)C(O)=O)C(=O)NC(CO)C(=O)N2CCC(O)C2C(=O)NC(C(O)C(O)=O)C(=O)O1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C50H83N11O20/c1-24(2)14-11-9-7-5-6-8-10-12-15-27-22-32(66)57-33(26(4)63)41(70)54-25(3)45(74)60-20-17-30(64)36(60)43(72)55-28(16-13-19-53-50(51)52)40(69)58-34(38(67)47(76)77)42(71)56-29(23-62)46(75)61-21-18-31(65)37(61)44(73)59-35(49(80)81-27)39(68)48(78)79/h24-31,33-39,62-65,67-68H,5-23H2,1-4H3,(H,54,70)(H,55,72)(H,56,71)(H,57,66)(H,58,69)(H,59,73)(H,76,77)(H,78,79)(H4,51,52,53) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HFPVTZNYHFSJMC-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 | NPA012614 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444235 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139586600 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
