Showing NP-Card for K-582-B (NP0022169)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:23:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:38:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022169 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | K-582-B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | K-582-B is found in Metarhizium. Based on a literature review very few articles have been published on K-582-B. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022169 (K-582-B)
Mrv1652307042108043D
154154 0 0 0 0 999 V2000
-1.3910 -1.9080 3.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1479 -0.6305 2.2619 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0691 0.0580 2.8520 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7514 -0.8382 0.8167 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4587 -1.6081 0.6636 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6690 -1.0762 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7091 0.1327 -0.1275 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8914 -1.8901 0.0153 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2256 -2.5375 1.3689 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3673 -3.5000 1.2972 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6863 -4.0666 2.6690 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0408 -3.0066 3.5578 N 0 0 1 0 0 0 0 0 0 0 0 0
3.9615 -1.0299 -0.4699 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0955 -0.5833 0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3880 -0.8494 1.3792 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1039 0.3030 -0.4987 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3887 -0.0818 -1.8922 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9306 -1.4187 -2.1881 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0930 -2.4660 -1.7677 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3479 -1.6961 -1.8115 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3307 -0.7765 -2.4648 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6744 -1.0069 -2.0883 N 0 0 0 0 0 0 0 0 0 0 0 0
11.2163 -2.0829 -1.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6710 -3.3854 -1.7115 N 0 0 0 0 0 0 0 0 0 0 0 0
12.6291 -2.0192 -1.4358 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2587 0.5575 0.3139 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7320 1.8624 0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1410 2.8909 0.2720 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9615 1.9973 1.5274 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2029 3.4004 1.7043 N 0 0 1 0 0 0 0 0 0 0 0 0
10.1032 1.2228 0.9521 C 0 0 2 0 0 0 0 0 0 0 0 0
11.3527 1.2920 1.7446 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9486 2.6566 1.9321 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2910 3.2997 0.5957 C 0 0 2 0 0 0 0 0 0 0 0 0
12.8653 4.6095 0.8379 N 0 0 0 0 0 0 0 0 0 0 0 0
14.0635 4.7630 1.3196 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8925 3.6520 1.6406 N 0 0 0 0 0 0 0 0 0 0 0 0
14.5332 6.0854 1.5264 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8780 -1.3928 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6586 -2.4650 -0.6322 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1174 -0.7741 -0.1030 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2878 -1.0750 -0.8233 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2366 -2.2703 -1.7579 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2981 -1.9763 -2.8854 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1198 -3.1722 -3.8041 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3485 -3.6137 -4.4128 N 0 0 1 0 0 0 0 0 0 0 0 0
-5.5475 -0.9537 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5576 -1.0865 1.1800 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7820 -0.6804 -0.7171 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9923 -0.5646 0.0328 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1961 -1.2062 -0.5718 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9625 -2.6636 -0.7403 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7061 -3.2977 0.4991 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0318 -3.4442 -1.4109 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.3686 -3.4517 -0.7671 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.9657 -2.1604 -0.6576 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.1629 -1.8705 -0.9520 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6443 -0.5534 -0.8023 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.0355 -2.8751 -1.4365 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2247 0.8852 0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3223 1.6986 0.0062 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3795 1.3672 0.9639 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.5315 2.7792 1.2332 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.4615 3.3115 0.1579 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.7479 4.7508 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8640 5.1878 0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1385 6.5552 1.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3128 7.4761 0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6239 8.8335 0.6454 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2091 7.0614 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9294 5.6948 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0664 3.0295 2.5796 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3636 2.0923 3.3790 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2588 4.3298 3.0079 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0098 -1.6326 3.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0183 -2.6028 2.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4641 -2.3409 3.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0440 0.0346 2.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1437 -0.3388 3.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5496 0.1704 0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4601 -2.6264 0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8470 -2.7560 -0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3439 -3.1176 1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4036 -1.7752 2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2107 -3.2039 0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9862 -4.4505 0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7639 -4.5389 3.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4936 -4.8257 2.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1992 -2.6868 4.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8403 -3.2539 4.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8443 -0.7059 -1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6106 1.3476 -0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4471 0.0745 -2.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0936 0.6666 -2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9072 -1.5162 -3.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5239 -3.3421 -1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5782 -1.8354 -0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5521 -2.7305 -2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0793 0.2855 -2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2104 -0.7429 -3.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6209 -4.0227 -2.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2982 -3.7487 -0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2898 -1.7630 -2.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9245 -2.2283 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7962 -0.2470 0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7047 1.5059 2.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1848 3.8552 0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3900 3.7824 2.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2957 1.5394 -0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8111 0.1457 0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2676 0.7833 2.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1300 0.6943 1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3666 3.3378 2.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9694 2.4717 2.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4266 3.4450 -0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0080 2.6558 0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2110 2.9814 0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2004 3.4853 2.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5208 6.3548 1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8451 6.7858 1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2082 0.1201 0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3278 -0.1759 -1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9878 -3.2001 -1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2449 -2.4429 -2.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8647 -1.2337 -3.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3886 -1.4462 -2.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6890 -4.0120 -3.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4346 -2.8756 -4.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7011 -4.5131 -4.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0689 -2.8622 -4.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8045 -0.5595 -1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8055 -1.0787 1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1157 -0.9507 -0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3259 -0.7539 -1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0195 -2.8405 -1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2788 -4.1688 0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0857 -3.2028 -2.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6735 -4.5204 -1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0396 -4.1068 -1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2765 -3.9795 0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2034 0.2300 -1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4302 -0.3491 -0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7953 -3.3099 -0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9653 -3.2434 -2.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1390 0.7156 1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5798 3.3384 1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4096 2.7177 0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9788 3.0835 -0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5150 4.4734 1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0117 6.8398 1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2658 9.3569 1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5639 7.8066 -0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0448 5.4180 -0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0045 4.5244 3.6417 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 2 0 0 0 0
6 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
8 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 3 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
16 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
29 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
34 35 1 0 0 0 0
35 36 2 3 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
4 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
42 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
52 53 1 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 3 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
50 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 2 0 0 0 0
63 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
71 65 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
2 78 1 6 0 0 0
3 79 1 0 0 0 0
4 80 1 6 0 0 0
5 81 1 0 0 0 0
8 82 1 6 0 0 0
9 83 1 0 0 0 0
9 84 1 0 0 0 0
10 85 1 0 0 0 0
10 86 1 0 0 0 0
11 87 1 0 0 0 0
11 88 1 0 0 0 0
12 89 1 0 0 0 0
12 90 1 0 0 0 0
13 91 1 0 0 0 0
16 92 1 6 0 0 0
17 93 1 0 0 0 0
17 94 1 0 0 0 0
18 95 1 6 0 0 0
19 96 1 0 0 0 0
20 97 1 0 0 0 0
20 98 1 0 0 0 0
21 99 1 0 0 0 0
21100 1 0 0 0 0
24101 1 0 0 0 0
24102 1 0 0 0 0
25103 1 0 0 0 0
25104 1 0 0 0 0
26105 1 0 0 0 0
29106 1 1 0 0 0
30107 1 0 0 0 0
30108 1 0 0 0 0
31109 1 0 0 0 0
31110 1 0 0 0 0
32111 1 0 0 0 0
32112 1 0 0 0 0
33113 1 0 0 0 0
33114 1 0 0 0 0
34115 1 0 0 0 0
34116 1 0 0 0 0
37117 1 0 0 0 0
37118 1 0 0 0 0
38119 1 0 0 0 0
38120 1 0 0 0 0
41121 1 0 0 0 0
42122 1 6 0 0 0
43123 1 0 0 0 0
43124 1 0 0 0 0
44125 1 0 0 0 0
44126 1 0 0 0 0
45127 1 0 0 0 0
45128 1 0 0 0 0
46129 1 0 0 0 0
46130 1 0 0 0 0
49131 1 0 0 0 0
50132 1 1 0 0 0
51133 1 0 0 0 0
51134 1 0 0 0 0
52135 1 6 0 0 0
53136 1 0 0 0 0
54137 1 0 0 0 0
54138 1 0 0 0 0
55139 1 0 0 0 0
55140 1 0 0 0 0
58141 1 0 0 0 0
58142 1 0 0 0 0
59143 1 0 0 0 0
59144 1 0 0 0 0
62145 1 0 0 0 0
63146 1 1 0 0 0
64147 1 0 0 0 0
64148 1 0 0 0 0
66149 1 0 0 0 0
67150 1 0 0 0 0
69151 1 0 0 0 0
70152 1 0 0 0 0
71153 1 0 0 0 0
74154 1 0 0 0 0
M END
3D MOL for NP0022169 (K-582-B)
RDKit 3D
154154 0 0 0 0 0 0 0 0999 V2000
-1.3910 -1.9080 3.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1479 -0.6305 2.2619 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0691 0.0580 2.8520 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7514 -0.8382 0.8167 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4587 -1.6081 0.6636 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6690 -1.0762 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7091 0.1327 -0.1275 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8914 -1.8901 0.0153 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2256 -2.5375 1.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3673 -3.5000 1.2972 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6863 -4.0666 2.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0408 -3.0066 3.5578 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9615 -1.0299 -0.4699 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0955 -0.5833 0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3880 -0.8494 1.3792 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1039 0.3030 -0.4987 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3887 -0.0818 -1.8922 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9306 -1.4187 -2.1881 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0930 -2.4660 -1.7677 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3479 -1.6961 -1.8115 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3307 -0.7765 -2.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6744 -1.0069 -2.0883 N 0 0 0 0 0 0 0 0 0 0 0 0
11.2163 -2.0829 -1.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6710 -3.3854 -1.7115 N 0 0 0 0 0 0 0 0 0 0 0 0
12.6291 -2.0192 -1.4358 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2587 0.5575 0.3139 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7320 1.8624 0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1410 2.8909 0.2720 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9615 1.9973 1.5274 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2029 3.4004 1.7043 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1032 1.2228 0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3527 1.2920 1.7446 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9486 2.6566 1.9321 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2910 3.2997 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8653 4.6095 0.8379 N 0 0 0 0 0 0 0 0 0 0 0 0
14.0635 4.7630 1.3196 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8925 3.6520 1.6406 N 0 0 0 0 0 0 0 0 0 0 0 0
14.5332 6.0854 1.5264 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8780 -1.3928 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6586 -2.4650 -0.6322 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1174 -0.7741 -0.1030 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2878 -1.0750 -0.8233 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2366 -2.2703 -1.7579 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2981 -1.9763 -2.8854 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1198 -3.1722 -3.8041 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3485 -3.6137 -4.4128 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5475 -0.9537 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5576 -1.0865 1.1800 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7820 -0.6804 -0.7171 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9923 -0.5646 0.0328 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1961 -1.2062 -0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9625 -2.6636 -0.7403 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7061 -3.2977 0.4991 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0318 -3.4442 -1.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3686 -3.4517 -0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9657 -2.1604 -0.6576 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.1629 -1.8705 -0.9520 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6443 -0.5534 -0.8023 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.0355 -2.8751 -1.4365 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2247 0.8852 0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3223 1.6986 0.0062 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3795 1.3672 0.9639 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.5315 2.7792 1.2332 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.4615 3.3115 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7479 4.7508 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8640 5.1878 0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1385 6.5552 1.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3128 7.4761 0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6239 8.8335 0.6454 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2091 7.0614 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9294 5.6948 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0664 3.0295 2.5796 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3636 2.0923 3.3790 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2588 4.3298 3.0079 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0098 -1.6326 3.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0183 -2.6028 2.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4641 -2.3409 3.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0440 0.0346 2.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1437 -0.3388 3.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5496 0.1704 0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4601 -2.6264 0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8470 -2.7560 -0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3439 -3.1176 1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4036 -1.7752 2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2107 -3.2039 0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9862 -4.4505 0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7639 -4.5389 3.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4936 -4.8257 2.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1992 -2.6868 4.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8403 -3.2539 4.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8443 -0.7059 -1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6106 1.3476 -0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4471 0.0745 -2.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0936 0.6666 -2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9072 -1.5162 -3.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5239 -3.3421 -1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5782 -1.8354 -0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5521 -2.7305 -2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0793 0.2855 -2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2104 -0.7429 -3.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6209 -4.0227 -2.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2982 -3.7487 -0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2898 -1.7630 -2.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9245 -2.2283 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7962 -0.2470 0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7047 1.5059 2.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1848 3.8552 0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3900 3.7824 2.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2957 1.5394 -0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8111 0.1457 0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2676 0.7833 2.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1300 0.6943 1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3666 3.3378 2.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9694 2.4717 2.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4266 3.4450 -0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0080 2.6558 0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2110 2.9814 0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2004 3.4853 2.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5208 6.3548 1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8451 6.7858 1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2082 0.1201 0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3278 -0.1759 -1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9878 -3.2001 -1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2449 -2.4429 -2.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8647 -1.2337 -3.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3886 -1.4462 -2.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6890 -4.0120 -3.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4346 -2.8756 -4.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7011 -4.5131 -4.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0689 -2.8622 -4.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8045 -0.5595 -1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8055 -1.0787 1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1157 -0.9507 -0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3259 -0.7539 -1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0195 -2.8405 -1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2788 -4.1688 0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0857 -3.2028 -2.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6735 -4.5204 -1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0396 -4.1068 -1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2765 -3.9795 0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2034 0.2300 -1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4302 -0.3491 -0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7953 -3.3099 -0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9653 -3.2434 -2.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1390 0.7156 1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5798 3.3384 1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4096 2.7177 0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9788 3.0835 -0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5150 4.4734 1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0117 6.8398 1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2658 9.3569 1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5639 7.8066 -0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0448 5.4180 -0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0045 4.5244 3.6417 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 2 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
8 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 2 3
23 24 1 0
23 25 1 0
16 26 1 0
26 27 1 0
27 28 2 0
27 29 1 0
29 30 1 0
29 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 2 3
36 37 1 0
36 38 1 0
4 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
42 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
55 56 1 0
56 57 2 3
57 58 1 0
57 59 1 0
50 60 1 0
60 61 2 0
60 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 2 0
66 67 1 0
67 68 2 0
68 69 1 0
68 70 1 0
70 71 2 0
63 72 1 0
72 73 2 0
72 74 1 0
71 65 1 0
1 75 1 0
1 76 1 0
1 77 1 0
2 78 1 6
3 79 1 0
4 80 1 6
5 81 1 0
8 82 1 6
9 83 1 0
9 84 1 0
10 85 1 0
10 86 1 0
11 87 1 0
11 88 1 0
12 89 1 0
12 90 1 0
13 91 1 0
16 92 1 6
17 93 1 0
17 94 1 0
18 95 1 6
19 96 1 0
20 97 1 0
20 98 1 0
21 99 1 0
21100 1 0
24101 1 0
24102 1 0
25103 1 0
25104 1 0
26105 1 0
29106 1 1
30107 1 0
30108 1 0
31109 1 0
31110 1 0
32111 1 0
32112 1 0
33113 1 0
33114 1 0
34115 1 0
34116 1 0
37117 1 0
37118 1 0
38119 1 0
38120 1 0
41121 1 0
42122 1 6
43123 1 0
43124 1 0
44125 1 0
44126 1 0
45127 1 0
45128 1 0
46129 1 0
46130 1 0
49131 1 0
50132 1 1
51133 1 0
51134 1 0
52135 1 6
53136 1 0
54137 1 0
54138 1 0
55139 1 0
55140 1 0
58141 1 0
58142 1 0
59143 1 0
59144 1 0
62145 1 0
63146 1 1
64147 1 0
64148 1 0
66149 1 0
67150 1 0
69151 1 0
70152 1 0
71153 1 0
74154 1 0
M END
3D SDF for NP0022169 (K-582-B)
Mrv1652307042108043D
154154 0 0 0 0 999 V2000
-1.3910 -1.9080 3.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1479 -0.6305 2.2619 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0691 0.0580 2.8520 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7514 -0.8382 0.8167 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4587 -1.6081 0.6636 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6690 -1.0762 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7091 0.1327 -0.1275 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8914 -1.8901 0.0153 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2256 -2.5375 1.3689 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3673 -3.5000 1.2972 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6863 -4.0666 2.6690 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0408 -3.0066 3.5578 N 0 0 1 0 0 0 0 0 0 0 0 0
3.9615 -1.0299 -0.4699 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0955 -0.5833 0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3880 -0.8494 1.3792 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1039 0.3030 -0.4987 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3887 -0.0818 -1.8922 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9306 -1.4187 -2.1881 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0930 -2.4660 -1.7677 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3479 -1.6961 -1.8115 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3307 -0.7765 -2.4648 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6744 -1.0069 -2.0883 N 0 0 0 0 0 0 0 0 0 0 0 0
11.2163 -2.0829 -1.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6710 -3.3854 -1.7115 N 0 0 0 0 0 0 0 0 0 0 0 0
12.6291 -2.0192 -1.4358 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2587 0.5575 0.3139 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7320 1.8624 0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1410 2.8909 0.2720 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9615 1.9973 1.5274 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2029 3.4004 1.7043 N 0 0 1 0 0 0 0 0 0 0 0 0
10.1032 1.2228 0.9521 C 0 0 2 0 0 0 0 0 0 0 0 0
11.3527 1.2920 1.7446 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9486 2.6566 1.9321 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2910 3.2997 0.5957 C 0 0 2 0 0 0 0 0 0 0 0 0
12.8653 4.6095 0.8379 N 0 0 0 0 0 0 0 0 0 0 0 0
14.0635 4.7630 1.3196 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8925 3.6520 1.6406 N 0 0 0 0 0 0 0 0 0 0 0 0
14.5332 6.0854 1.5264 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8780 -1.3928 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6586 -2.4650 -0.6322 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1174 -0.7741 -0.1030 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2878 -1.0750 -0.8233 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2366 -2.2703 -1.7579 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2981 -1.9763 -2.8854 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1198 -3.1722 -3.8041 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3485 -3.6137 -4.4128 N 0 0 1 0 0 0 0 0 0 0 0 0
-5.5475 -0.9537 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5576 -1.0865 1.1800 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7820 -0.6804 -0.7171 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9923 -0.5646 0.0328 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1961 -1.2062 -0.5718 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9625 -2.6636 -0.7403 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7061 -3.2977 0.4991 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0318 -3.4442 -1.4109 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.3686 -3.4517 -0.7671 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.9657 -2.1604 -0.6576 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.1629 -1.8705 -0.9520 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6443 -0.5534 -0.8023 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.0355 -2.8751 -1.4365 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2247 0.8852 0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3223 1.6986 0.0062 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3795 1.3672 0.9639 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.5315 2.7792 1.2332 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.4615 3.3115 0.1579 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.7479 4.7508 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8640 5.1878 0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1385 6.5552 1.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3128 7.4761 0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6239 8.8335 0.6454 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2091 7.0614 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9294 5.6948 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0664 3.0295 2.5796 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3636 2.0923 3.3790 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2588 4.3298 3.0079 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0098 -1.6326 3.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0183 -2.6028 2.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4641 -2.3409 3.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0440 0.0346 2.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1437 -0.3388 3.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5496 0.1704 0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4601 -2.6264 0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8470 -2.7560 -0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3439 -3.1176 1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4036 -1.7752 2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2107 -3.2039 0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9862 -4.4505 0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7639 -4.5389 3.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4936 -4.8257 2.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1992 -2.6868 4.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8403 -3.2539 4.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8443 -0.7059 -1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6106 1.3476 -0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4471 0.0745 -2.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0936 0.6666 -2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9072 -1.5162 -3.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5239 -3.3421 -1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5782 -1.8354 -0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5521 -2.7305 -2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0793 0.2855 -2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2104 -0.7429 -3.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6209 -4.0227 -2.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2982 -3.7487 -0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2898 -1.7630 -2.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9245 -2.2283 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7962 -0.2470 0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7047 1.5059 2.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1848 3.8552 0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3900 3.7824 2.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2957 1.5394 -0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8111 0.1457 0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2676 0.7833 2.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1300 0.6943 1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3666 3.3378 2.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9694 2.4717 2.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4266 3.4450 -0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0080 2.6558 0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2110 2.9814 0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2004 3.4853 2.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5208 6.3548 1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8451 6.7858 1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2082 0.1201 0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3278 -0.1759 -1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9878 -3.2001 -1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2449 -2.4429 -2.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8647 -1.2337 -3.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3886 -1.4462 -2.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6890 -4.0120 -3.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4346 -2.8756 -4.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7011 -4.5131 -4.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0689 -2.8622 -4.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8045 -0.5595 -1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8055 -1.0787 1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1157 -0.9507 -0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3259 -0.7539 -1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0195 -2.8405 -1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2788 -4.1688 0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0857 -3.2028 -2.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6735 -4.5204 -1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0396 -4.1068 -1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2765 -3.9795 0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2034 0.2300 -1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4302 -0.3491 -0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7953 -3.3099 -0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9653 -3.2434 -2.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1390 0.7156 1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5798 3.3384 1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4096 2.7177 0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9788 3.0835 -0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5150 4.4734 1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0117 6.8398 1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2658 9.3569 1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5639 7.8066 -0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0448 5.4180 -0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0045 4.5244 3.6417 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 2 0 0 0 0
6 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
8 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 3 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
16 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
29 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
34 35 1 0 0 0 0
35 36 2 3 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
4 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
42 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
52 53 1 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 3 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
50 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 2 0 0 0 0
63 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
71 65 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
2 78 1 6 0 0 0
3 79 1 0 0 0 0
4 80 1 6 0 0 0
5 81 1 0 0 0 0
8 82 1 6 0 0 0
9 83 1 0 0 0 0
9 84 1 0 0 0 0
10 85 1 0 0 0 0
10 86 1 0 0 0 0
11 87 1 0 0 0 0
11 88 1 0 0 0 0
12 89 1 0 0 0 0
12 90 1 0 0 0 0
13 91 1 0 0 0 0
16 92 1 6 0 0 0
17 93 1 0 0 0 0
17 94 1 0 0 0 0
18 95 1 6 0 0 0
19 96 1 0 0 0 0
20 97 1 0 0 0 0
20 98 1 0 0 0 0
21 99 1 0 0 0 0
21100 1 0 0 0 0
24101 1 0 0 0 0
24102 1 0 0 0 0
25103 1 0 0 0 0
25104 1 0 0 0 0
26105 1 0 0 0 0
29106 1 1 0 0 0
30107 1 0 0 0 0
30108 1 0 0 0 0
31109 1 0 0 0 0
31110 1 0 0 0 0
32111 1 0 0 0 0
32112 1 0 0 0 0
33113 1 0 0 0 0
33114 1 0 0 0 0
34115 1 0 0 0 0
34116 1 0 0 0 0
37117 1 0 0 0 0
37118 1 0 0 0 0
38119 1 0 0 0 0
38120 1 0 0 0 0
41121 1 0 0 0 0
42122 1 6 0 0 0
43123 1 0 0 0 0
43124 1 0 0 0 0
44125 1 0 0 0 0
44126 1 0 0 0 0
45127 1 0 0 0 0
45128 1 0 0 0 0
46129 1 0 0 0 0
46130 1 0 0 0 0
49131 1 0 0 0 0
50132 1 1 0 0 0
51133 1 0 0 0 0
51134 1 0 0 0 0
52135 1 6 0 0 0
53136 1 0 0 0 0
54137 1 0 0 0 0
54138 1 0 0 0 0
55139 1 0 0 0 0
55140 1 0 0 0 0
58141 1 0 0 0 0
58142 1 0 0 0 0
59143 1 0 0 0 0
59144 1 0 0 0 0
62145 1 0 0 0 0
63146 1 1 0 0 0
64147 1 0 0 0 0
64148 1 0 0 0 0
66149 1 0 0 0 0
67150 1 0 0 0 0
69151 1 0 0 0 0
70152 1 0 0 0 0
71153 1 0 0 0 0
74154 1 0 0 0 0
M END
> <DATABASE_ID>
NP0022169
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C44H80N18O12/c1-23(63)34(62-37(69)30(8-5-16-46)57-38(70)31(21-26(65)13-18-55-43(50)51)59-35(67)28(47)6-2-3-17-54-42(48)49)40(72)58-29(7-4-15-45)36(68)60-32(22-27(66)14-19-56-44(52)53)39(71)61-33(41(73)74)20-24-9-11-25(64)12-10-24/h9-12,23,26-34,63-66H,2-8,13-22,45-47H2,1H3,(H,57,70)(H,58,72)(H,59,67)(H,60,68)(H,61,71)(H,62,69)(H,73,74)(H4,48,49,54)(H4,50,51,55)(H4,52,53,56)/t23-,26-,27+,28-,29+,30+,31+,32-,33+,34-/m1/s1
> <INCHI_KEY>
AYWBYBFSAYZHAE-UHFFFAOYSA-N
> <FORMULA>
C44H80N18O12
> <MOLECULAR_WEIGHT>
1053.238
> <EXACT_MASS>
1052.620310088
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
154
> <JCHEM_AVERAGE_POLARIZABILITY>
112.35878216226656
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-[(2R,4S)-2-[(2S)-5-amino-2-[(2R,3R)-2-[(2S)-5-amino-2-[(2S,4R)-2-[(2R)-2-amino-6-[(diaminomethylidene)amino]hexanamido]-6-[(diaminomethylidene)amino]-4-hydroxyhexanamido]pentanamido]-3-hydroxybutanamido]pentanamido]-6-[(diaminomethylidene)amino]-4-hydroxyhexanamido]-3-(4-hydroxyphenyl)propanoic acid
> <ALOGPS_LOGP>
-3.40
> <JCHEM_LOGP>
-12.621772619531079
> <ALOGPS_LOGS>
-3.89
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
5
> <JCHEM_PKA>
9.108116894921128
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.226481692253492
> <JCHEM_PKA_STRONGEST_BASIC>
11.884447701816214
> <JCHEM_POLAR_SURFACE_AREA>
564.0799999999999
> <JCHEM_REFRACTIVITY>
268.6331000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.34e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R,4S)-2-[(2S)-5-amino-2-[(2R,3R)-2-[(2S)-5-amino-2-[(2S,4R)-2-[(2R)-2-amino-6-[(diaminomethylidene)amino]hexanamido]-6-[(diaminomethylidene)amino]-4-hydroxyhexanamido]pentanamido]-3-hydroxybutanamido]pentanamido]-6-[(diaminomethylidene)amino]-4-hydroxyhexanamido]-3-(4-hydroxyphenyl)propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022169 (K-582-B)
RDKit 3D
154154 0 0 0 0 0 0 0 0999 V2000
-1.3910 -1.9080 3.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1479 -0.6305 2.2619 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0691 0.0580 2.8520 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7514 -0.8382 0.8167 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4587 -1.6081 0.6636 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6690 -1.0762 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7091 0.1327 -0.1275 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8914 -1.8901 0.0153 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2256 -2.5375 1.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3673 -3.5000 1.2972 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6863 -4.0666 2.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0408 -3.0066 3.5578 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9615 -1.0299 -0.4699 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0955 -0.5833 0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3880 -0.8494 1.3792 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1039 0.3030 -0.4987 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3887 -0.0818 -1.8922 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9306 -1.4187 -2.1881 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0930 -2.4660 -1.7677 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3479 -1.6961 -1.8115 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3307 -0.7765 -2.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6744 -1.0069 -2.0883 N 0 0 0 0 0 0 0 0 0 0 0 0
11.2163 -2.0829 -1.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6710 -3.3854 -1.7115 N 0 0 0 0 0 0 0 0 0 0 0 0
12.6291 -2.0192 -1.4358 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2587 0.5575 0.3139 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7320 1.8624 0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1410 2.8909 0.2720 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9615 1.9973 1.5274 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2029 3.4004 1.7043 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1032 1.2228 0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3527 1.2920 1.7446 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9486 2.6566 1.9321 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2910 3.2997 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8653 4.6095 0.8379 N 0 0 0 0 0 0 0 0 0 0 0 0
14.0635 4.7630 1.3196 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8925 3.6520 1.6406 N 0 0 0 0 0 0 0 0 0 0 0 0
14.5332 6.0854 1.5264 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8780 -1.3928 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6586 -2.4650 -0.6322 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1174 -0.7741 -0.1030 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2878 -1.0750 -0.8233 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2366 -2.2703 -1.7579 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2981 -1.9763 -2.8854 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1198 -3.1722 -3.8041 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3485 -3.6137 -4.4128 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5475 -0.9537 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5576 -1.0865 1.1800 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7820 -0.6804 -0.7171 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9923 -0.5646 0.0328 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1961 -1.2062 -0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9625 -2.6636 -0.7403 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7061 -3.2977 0.4991 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0318 -3.4442 -1.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3686 -3.4517 -0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9657 -2.1604 -0.6576 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.1629 -1.8705 -0.9520 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6443 -0.5534 -0.8023 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.0355 -2.8751 -1.4365 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2247 0.8852 0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3223 1.6986 0.0062 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3795 1.3672 0.9639 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.5315 2.7792 1.2332 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.4615 3.3115 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7479 4.7508 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8640 5.1878 0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1385 6.5552 1.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3128 7.4761 0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6239 8.8335 0.6454 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2091 7.0614 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9294 5.6948 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0664 3.0295 2.5796 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3636 2.0923 3.3790 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2588 4.3298 3.0079 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0098 -1.6326 3.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0183 -2.6028 2.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4641 -2.3409 3.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0440 0.0346 2.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1437 -0.3388 3.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5496 0.1704 0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4601 -2.6264 0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8470 -2.7560 -0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3439 -3.1176 1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4036 -1.7752 2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2107 -3.2039 0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9862 -4.4505 0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7639 -4.5389 3.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4936 -4.8257 2.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1992 -2.6868 4.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8403 -3.2539 4.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8443 -0.7059 -1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6106 1.3476 -0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4471 0.0745 -2.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0936 0.6666 -2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9072 -1.5162 -3.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5239 -3.3421 -1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5782 -1.8354 -0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5521 -2.7305 -2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0793 0.2855 -2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2104 -0.7429 -3.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6209 -4.0227 -2.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2982 -3.7487 -0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2898 -1.7630 -2.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9245 -2.2283 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7962 -0.2470 0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7047 1.5059 2.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1848 3.8552 0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3900 3.7824 2.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2957 1.5394 -0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8111 0.1457 0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2676 0.7833 2.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1300 0.6943 1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3666 3.3378 2.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9694 2.4717 2.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4266 3.4450 -0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0080 2.6558 0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2110 2.9814 0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2004 3.4853 2.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5208 6.3548 1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8451 6.7858 1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2082 0.1201 0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3278 -0.1759 -1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9878 -3.2001 -1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2449 -2.4429 -2.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8647 -1.2337 -3.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3886 -1.4462 -2.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6890 -4.0120 -3.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4346 -2.8756 -4.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7011 -4.5131 -4.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0689 -2.8622 -4.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8045 -0.5595 -1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8055 -1.0787 1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1157 -0.9507 -0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3259 -0.7539 -1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0195 -2.8405 -1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2788 -4.1688 0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0857 -3.2028 -2.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6735 -4.5204 -1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0396 -4.1068 -1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2765 -3.9795 0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2034 0.2300 -1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4302 -0.3491 -0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7953 -3.3099 -0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9653 -3.2434 -2.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1390 0.7156 1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5798 3.3384 1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4096 2.7177 0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9788 3.0835 -0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5150 4.4734 1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0117 6.8398 1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2658 9.3569 1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5639 7.8066 -0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0448 5.4180 -0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0045 4.5244 3.6417 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 2 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
8 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 2 3
23 24 1 0
23 25 1 0
16 26 1 0
26 27 1 0
27 28 2 0
27 29 1 0
29 30 1 0
29 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 2 3
36 37 1 0
36 38 1 0
4 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
42 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
55 56 1 0
56 57 2 3
57 58 1 0
57 59 1 0
50 60 1 0
60 61 2 0
60 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 2 0
66 67 1 0
67 68 2 0
68 69 1 0
68 70 1 0
70 71 2 0
63 72 1 0
72 73 2 0
72 74 1 0
71 65 1 0
1 75 1 0
1 76 1 0
1 77 1 0
2 78 1 6
3 79 1 0
4 80 1 6
5 81 1 0
8 82 1 6
9 83 1 0
9 84 1 0
10 85 1 0
10 86 1 0
11 87 1 0
11 88 1 0
12 89 1 0
12 90 1 0
13 91 1 0
16 92 1 6
17 93 1 0
17 94 1 0
18 95 1 6
19 96 1 0
20 97 1 0
20 98 1 0
21 99 1 0
21100 1 0
24101 1 0
24102 1 0
25103 1 0
25104 1 0
26105 1 0
29106 1 1
30107 1 0
30108 1 0
31109 1 0
31110 1 0
32111 1 0
32112 1 0
33113 1 0
33114 1 0
34115 1 0
34116 1 0
37117 1 0
37118 1 0
38119 1 0
38120 1 0
41121 1 0
42122 1 6
43123 1 0
43124 1 0
44125 1 0
44126 1 0
45127 1 0
45128 1 0
46129 1 0
46130 1 0
49131 1 0
50132 1 1
51133 1 0
51134 1 0
52135 1 6
53136 1 0
54137 1 0
54138 1 0
55139 1 0
55140 1 0
58141 1 0
58142 1 0
59143 1 0
59144 1 0
62145 1 0
63146 1 1
64147 1 0
64148 1 0
66149 1 0
67150 1 0
69151 1 0
70152 1 0
71153 1 0
74154 1 0
M END
PDB for NP0022169 (K-582-B)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -1.391 -1.908 3.007 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.148 -0.631 2.262 0.00 0.00 C+0 HETATM 3 O UNK 0 -0.069 0.058 2.852 0.00 0.00 O+0 HETATM 4 C UNK 0 -0.751 -0.838 0.817 0.00 0.00 C+0 HETATM 5 N UNK 0 0.459 -1.608 0.664 0.00 0.00 N+0 HETATM 6 C UNK 0 1.669 -1.076 0.178 0.00 0.00 C+0 HETATM 7 O UNK 0 1.709 0.133 -0.128 0.00 0.00 O+0 HETATM 8 C UNK 0 2.891 -1.890 0.015 0.00 0.00 C+0 HETATM 9 C UNK 0 3.226 -2.538 1.369 0.00 0.00 C+0 HETATM 10 C UNK 0 4.367 -3.500 1.297 0.00 0.00 C+0 HETATM 11 C UNK 0 4.686 -4.067 2.669 0.00 0.00 C+0 HETATM 12 N UNK 0 5.041 -3.007 3.558 0.00 0.00 N+0 HETATM 13 N UNK 0 3.962 -1.030 -0.470 0.00 0.00 N+0 HETATM 14 C UNK 0 5.096 -0.583 0.198 0.00 0.00 C+0 HETATM 15 O UNK 0 5.388 -0.849 1.379 0.00 0.00 O+0 HETATM 16 C UNK 0 6.104 0.303 -0.499 0.00 0.00 C+0 HETATM 17 C UNK 0 6.389 -0.082 -1.892 0.00 0.00 C+0 HETATM 18 C UNK 0 6.931 -1.419 -2.188 0.00 0.00 C+0 HETATM 19 O UNK 0 6.093 -2.466 -1.768 0.00 0.00 O+0 HETATM 20 C UNK 0 8.348 -1.696 -1.812 0.00 0.00 C+0 HETATM 21 C UNK 0 9.331 -0.777 -2.465 0.00 0.00 C+0 HETATM 22 N UNK 0 10.674 -1.007 -2.088 0.00 0.00 N+0 HETATM 23 C UNK 0 11.216 -2.083 -1.780 0.00 0.00 C+0 HETATM 24 N UNK 0 10.671 -3.385 -1.712 0.00 0.00 N+0 HETATM 25 N UNK 0 12.629 -2.019 -1.436 0.00 0.00 N+0 HETATM 26 N UNK 0 7.259 0.558 0.314 0.00 0.00 N+0 HETATM 27 C UNK 0 7.732 1.862 0.667 0.00 0.00 C+0 HETATM 28 O UNK 0 7.141 2.891 0.272 0.00 0.00 O+0 HETATM 29 C UNK 0 8.961 1.997 1.527 0.00 0.00 C+0 HETATM 30 N UNK 0 9.203 3.400 1.704 0.00 0.00 N+0 HETATM 31 C UNK 0 10.103 1.223 0.952 0.00 0.00 C+0 HETATM 32 C UNK 0 11.353 1.292 1.745 0.00 0.00 C+0 HETATM 33 C UNK 0 11.949 2.657 1.932 0.00 0.00 C+0 HETATM 34 C UNK 0 12.291 3.300 0.596 0.00 0.00 C+0 HETATM 35 N UNK 0 12.865 4.609 0.838 0.00 0.00 N+0 HETATM 36 C UNK 0 14.063 4.763 1.320 0.00 0.00 C+0 HETATM 37 N UNK 0 14.893 3.652 1.641 0.00 0.00 N+0 HETATM 38 N UNK 0 14.533 6.085 1.526 0.00 0.00 N+0 HETATM 39 C UNK 0 -1.878 -1.393 -0.007 0.00 0.00 C+0 HETATM 40 O UNK 0 -1.659 -2.465 -0.632 0.00 0.00 O+0 HETATM 41 N UNK 0 -3.117 -0.774 -0.103 0.00 0.00 N+0 HETATM 42 C UNK 0 -4.288 -1.075 -0.823 0.00 0.00 C+0 HETATM 43 C UNK 0 -4.237 -2.270 -1.758 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.298 -1.976 -2.885 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.120 -3.172 -3.804 0.00 0.00 C+0 HETATM 46 N UNK 0 -4.348 -3.614 -4.413 0.00 0.00 N+0 HETATM 47 C UNK 0 -5.548 -0.954 -0.070 0.00 0.00 C+0 HETATM 48 O UNK 0 -5.558 -1.087 1.180 0.00 0.00 O+0 HETATM 49 N UNK 0 -6.782 -0.680 -0.717 0.00 0.00 N+0 HETATM 50 C UNK 0 -7.992 -0.565 0.033 0.00 0.00 C+0 HETATM 51 C UNK 0 -9.196 -1.206 -0.572 0.00 0.00 C+0 HETATM 52 C UNK 0 -8.963 -2.664 -0.740 0.00 0.00 C+0 HETATM 53 O UNK 0 -8.706 -3.298 0.499 0.00 0.00 O+0 HETATM 54 C UNK 0 -10.032 -3.444 -1.411 0.00 0.00 C+0 HETATM 55 C UNK 0 -11.369 -3.452 -0.767 0.00 0.00 C+0 HETATM 56 N UNK 0 -11.966 -2.160 -0.658 0.00 0.00 N+0 HETATM 57 C UNK 0 -13.163 -1.871 -0.952 0.00 0.00 C+0 HETATM 58 N UNK 0 -13.644 -0.553 -0.802 0.00 0.00 N+0 HETATM 59 N UNK 0 -14.036 -2.875 -1.437 0.00 0.00 N+0 HETATM 60 C UNK 0 -8.225 0.885 0.338 0.00 0.00 C+0 HETATM 61 O UNK 0 -7.322 1.699 0.006 0.00 0.00 O+0 HETATM 62 N UNK 0 -9.380 1.367 0.964 0.00 0.00 N+0 HETATM 63 C UNK 0 -9.531 2.779 1.233 0.00 0.00 C+0 HETATM 64 C UNK 0 -10.461 3.312 0.158 0.00 0.00 C+0 HETATM 65 C UNK 0 -10.748 4.751 0.272 0.00 0.00 C+0 HETATM 66 C UNK 0 -11.864 5.188 0.970 0.00 0.00 C+0 HETATM 67 C UNK 0 -12.139 6.555 1.082 0.00 0.00 C+0 HETATM 68 C UNK 0 -11.313 7.476 0.508 0.00 0.00 C+0 HETATM 69 O UNK 0 -11.624 8.834 0.645 0.00 0.00 O+0 HETATM 70 C UNK 0 -10.209 7.061 -0.184 0.00 0.00 C+0 HETATM 71 C UNK 0 -9.929 5.695 -0.300 0.00 0.00 C+0 HETATM 72 C UNK 0 -10.066 3.030 2.580 0.00 0.00 C+0 HETATM 73 O UNK 0 -10.364 2.092 3.379 0.00 0.00 O+0 HETATM 74 O UNK 0 -10.259 4.330 3.008 0.00 0.00 O+0 HETATM 75 H UNK 0 -2.010 -1.633 3.908 0.00 0.00 H+0 HETATM 76 H UNK 0 -2.018 -2.603 2.428 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.464 -2.341 3.419 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.044 0.035 2.245 0.00 0.00 H+0 HETATM 79 H UNK 0 0.144 -0.339 3.718 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.550 0.170 0.408 0.00 0.00 H+0 HETATM 81 H UNK 0 0.460 -2.626 0.925 0.00 0.00 H+0 HETATM 82 H UNK 0 2.847 -2.756 -0.663 0.00 0.00 H+0 HETATM 83 H UNK 0 2.344 -3.118 1.730 0.00 0.00 H+0 HETATM 84 H UNK 0 3.404 -1.775 2.142 0.00 0.00 H+0 HETATM 85 H UNK 0 5.211 -3.204 0.714 0.00 0.00 H+0 HETATM 86 H UNK 0 3.986 -4.450 0.736 0.00 0.00 H+0 HETATM 87 H UNK 0 3.764 -4.539 3.054 0.00 0.00 H+0 HETATM 88 H UNK 0 5.494 -4.826 2.564 0.00 0.00 H+0 HETATM 89 H UNK 0 4.199 -2.687 4.086 0.00 0.00 H+0 HETATM 90 H UNK 0 5.840 -3.254 4.186 0.00 0.00 H+0 HETATM 91 H UNK 0 3.844 -0.706 -1.476 0.00 0.00 H+0 HETATM 92 H UNK 0 5.611 1.348 -0.586 0.00 0.00 H+0 HETATM 93 H UNK 0 5.447 0.075 -2.523 0.00 0.00 H+0 HETATM 94 H UNK 0 7.094 0.667 -2.340 0.00 0.00 H+0 HETATM 95 H UNK 0 6.907 -1.516 -3.330 0.00 0.00 H+0 HETATM 96 H UNK 0 6.524 -3.342 -1.871 0.00 0.00 H+0 HETATM 97 H UNK 0 8.578 -1.835 -0.768 0.00 0.00 H+0 HETATM 98 H UNK 0 8.552 -2.731 -2.279 0.00 0.00 H+0 HETATM 99 H UNK 0 9.079 0.286 -2.143 0.00 0.00 H+0 HETATM 100 H UNK 0 9.210 -0.743 -3.576 0.00 0.00 H+0 HETATM 101 H UNK 0 10.621 -4.023 -2.540 0.00 0.00 H+0 HETATM 102 H UNK 0 10.298 -3.749 -0.811 0.00 0.00 H+0 HETATM 103 H UNK 0 13.290 -1.763 -2.190 0.00 0.00 H+0 HETATM 104 H UNK 0 12.925 -2.228 -0.462 0.00 0.00 H+0 HETATM 105 H UNK 0 7.796 -0.247 0.693 0.00 0.00 H+0 HETATM 106 H UNK 0 8.705 1.506 2.501 0.00 0.00 H+0 HETATM 107 H UNK 0 9.185 3.855 0.769 0.00 0.00 H+0 HETATM 108 H UNK 0 8.390 3.782 2.241 0.00 0.00 H+0 HETATM 109 H UNK 0 10.296 1.539 -0.093 0.00 0.00 H+0 HETATM 110 H UNK 0 9.811 0.146 0.888 0.00 0.00 H+0 HETATM 111 H UNK 0 11.268 0.783 2.735 0.00 0.00 H+0 HETATM 112 H UNK 0 12.130 0.694 1.192 0.00 0.00 H+0 HETATM 113 H UNK 0 11.367 3.338 2.553 0.00 0.00 H+0 HETATM 114 H UNK 0 12.969 2.472 2.405 0.00 0.00 H+0 HETATM 115 H UNK 0 11.427 3.445 -0.057 0.00 0.00 H+0 HETATM 116 H UNK 0 13.008 2.656 0.042 0.00 0.00 H+0 HETATM 117 H UNK 0 15.211 2.981 0.908 0.00 0.00 H+0 HETATM 118 H UNK 0 15.200 3.485 2.620 0.00 0.00 H+0 HETATM 119 H UNK 0 15.521 6.355 1.325 0.00 0.00 H+0 HETATM 120 H UNK 0 13.845 6.786 1.891 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.208 0.120 0.495 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.328 -0.176 -1.612 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.988 -3.200 -1.210 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.245 -2.443 -2.184 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.865 -1.234 -3.614 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.389 -1.446 -2.702 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.689 -4.012 -3.240 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.435 -2.876 -4.631 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.701 -4.513 -4.018 0.00 0.00 H+0 HETATM 130 H UNK 0 -5.069 -2.862 -4.435 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.805 -0.560 -1.787 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.806 -1.079 1.033 0.00 0.00 H+0 HETATM 133 H UNK 0 -10.116 -0.951 -0.023 0.00 0.00 H+0 HETATM 134 H UNK 0 -9.326 -0.754 -1.596 0.00 0.00 H+0 HETATM 135 H UNK 0 -8.020 -2.841 -1.327 0.00 0.00 H+0 HETATM 136 H UNK 0 -8.279 -4.169 0.273 0.00 0.00 H+0 HETATM 137 H UNK 0 -10.086 -3.203 -2.515 0.00 0.00 H+0 HETATM 138 H UNK 0 -9.674 -4.520 -1.419 0.00 0.00 H+0 HETATM 139 H UNK 0 -12.040 -4.107 -1.387 0.00 0.00 H+0 HETATM 140 H UNK 0 -11.277 -3.979 0.207 0.00 0.00 H+0 HETATM 141 H UNK 0 -13.203 0.230 -1.330 0.00 0.00 H+0 HETATM 142 H UNK 0 -14.430 -0.349 -0.175 0.00 0.00 H+0 HETATM 143 H UNK 0 -14.795 -3.310 -0.846 0.00 0.00 H+0 HETATM 144 H UNK 0 -13.965 -3.243 -2.431 0.00 0.00 H+0 HETATM 145 H UNK 0 -10.139 0.716 1.238 0.00 0.00 H+0 HETATM 146 H UNK 0 -8.580 3.338 1.095 0.00 0.00 H+0 HETATM 147 H UNK 0 -11.410 2.718 0.250 0.00 0.00 H+0 HETATM 148 H UNK 0 -9.979 3.083 -0.829 0.00 0.00 H+0 HETATM 149 H UNK 0 -12.515 4.473 1.423 0.00 0.00 H+0 HETATM 150 H UNK 0 -13.012 6.840 1.630 0.00 0.00 H+0 HETATM 151 H UNK 0 -11.266 9.357 1.424 0.00 0.00 H+0 HETATM 152 H UNK 0 -9.564 7.807 -0.636 0.00 0.00 H+0 HETATM 153 H UNK 0 -9.045 5.418 -0.855 0.00 0.00 H+0 HETATM 154 H UNK 0 -11.005 4.524 3.642 0.00 0.00 H+0 CONECT 1 2 75 76 77 CONECT 2 1 3 4 78 CONECT 3 2 79 CONECT 4 2 5 39 80 CONECT 5 4 6 81 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 13 82 CONECT 9 8 10 83 84 CONECT 10 9 11 85 86 CONECT 11 10 12 87 88 CONECT 12 11 89 90 CONECT 13 8 14 91 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 26 92 CONECT 17 16 18 93 94 CONECT 18 17 19 20 95 CONECT 19 18 96 CONECT 20 18 21 97 98 CONECT 21 20 22 99 100 CONECT 22 21 23 CONECT 23 22 24 25 CONECT 24 23 101 102 CONECT 25 23 103 104 CONECT 26 16 27 105 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 31 106 CONECT 30 29 107 108 CONECT 31 29 32 109 110 CONECT 32 31 33 111 112 CONECT 33 32 34 113 114 CONECT 34 33 35 115 116 CONECT 35 34 36 CONECT 36 35 37 38 CONECT 37 36 117 118 CONECT 38 36 119 120 CONECT 39 4 40 41 CONECT 40 39 CONECT 41 39 42 121 CONECT 42 41 43 47 122 CONECT 43 42 44 123 124 CONECT 44 43 45 125 126 CONECT 45 44 46 127 128 CONECT 46 45 129 130 CONECT 47 42 48 49 CONECT 48 47 CONECT 49 47 50 131 CONECT 50 49 51 60 132 CONECT 51 50 52 133 134 CONECT 52 51 53 54 135 CONECT 53 52 136 CONECT 54 52 55 137 138 CONECT 55 54 56 139 140 CONECT 56 55 57 CONECT 57 56 58 59 CONECT 58 57 141 142 CONECT 59 57 143 144 CONECT 60 50 61 62 CONECT 61 60 CONECT 62 60 63 145 CONECT 63 62 64 72 146 CONECT 64 63 65 147 148 CONECT 65 64 66 71 CONECT 66 65 67 149 CONECT 67 66 68 150 CONECT 68 67 69 70 CONECT 69 68 151 CONECT 70 68 71 152 CONECT 71 70 65 153 CONECT 72 63 73 74 CONECT 73 72 CONECT 74 72 154 CONECT 75 1 CONECT 76 1 CONECT 77 1 CONECT 78 2 CONECT 79 3 CONECT 80 4 CONECT 81 5 CONECT 82 8 CONECT 83 9 CONECT 84 9 CONECT 85 10 CONECT 86 10 CONECT 87 11 CONECT 88 11 CONECT 89 12 CONECT 90 12 CONECT 91 13 CONECT 92 16 CONECT 93 17 CONECT 94 17 CONECT 95 18 CONECT 96 19 CONECT 97 20 CONECT 98 20 CONECT 99 21 CONECT 100 21 CONECT 101 24 CONECT 102 24 CONECT 103 25 CONECT 104 25 CONECT 105 26 CONECT 106 29 CONECT 107 30 CONECT 108 30 CONECT 109 31 CONECT 110 31 CONECT 111 32 CONECT 112 32 CONECT 113 33 CONECT 114 33 CONECT 115 34 CONECT 116 34 CONECT 117 37 CONECT 118 37 CONECT 119 38 CONECT 120 38 CONECT 121 41 CONECT 122 42 CONECT 123 43 CONECT 124 43 CONECT 125 44 CONECT 126 44 CONECT 127 45 CONECT 128 45 CONECT 129 46 CONECT 130 46 CONECT 131 49 CONECT 132 50 CONECT 133 51 CONECT 134 51 CONECT 135 52 CONECT 136 53 CONECT 137 54 CONECT 138 54 CONECT 139 55 CONECT 140 55 CONECT 141 58 CONECT 142 58 CONECT 143 59 CONECT 144 59 CONECT 145 62 CONECT 146 63 CONECT 147 64 CONECT 148 64 CONECT 149 66 CONECT 150 67 CONECT 151 69 CONECT 152 70 CONECT 153 71 CONECT 154 74 MASTER 0 0 0 0 0 0 0 0 154 0 308 0 END SMILES for NP0022169 (K-582-B)[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H] INCHI for NP0022169 (K-582-B)InChI=1S/C44H80N18O12/c1-23(63)34(62-37(69)30(8-5-16-46)57-38(70)31(21-26(65)13-18-55-43(50)51)59-35(67)28(47)6-2-3-17-54-42(48)49)40(72)58-29(7-4-15-45)36(68)60-32(22-27(66)14-19-56-44(52)53)39(71)61-33(41(73)74)20-24-9-11-25(64)12-10-24/h9-12,23,26-34,63-66H,2-8,13-22,45-47H2,1H3,(H,57,70)(H,58,72)(H,59,67)(H,60,68)(H,61,71)(H,62,69)(H,73,74)(H4,48,49,54)(H4,50,51,55)(H4,52,53,56)/t23-,26-,27+,28-,29+,30+,31+,32-,33+,34-/m1/s1 3D Structure for NP0022169 (K-582-B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C44H80N18O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1053.2380 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1052.62031 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-[(2R,4S)-2-[(2S)-5-amino-2-[(2R,3R)-2-[(2S)-5-amino-2-[(2S,4R)-2-[(2R)-2-amino-6-[(diaminomethylidene)amino]hexanamido]-6-[(diaminomethylidene)amino]-4-hydroxyhexanamido]pentanamido]-3-hydroxybutanamido]pentanamido]-6-[(diaminomethylidene)amino]-4-hydroxyhexanamido]-3-(4-hydroxyphenyl)propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-[(2R,4S)-2-[(2S)-5-amino-2-[(2R,3R)-2-[(2S)-5-amino-2-[(2S,4R)-2-[(2R)-2-amino-6-[(diaminomethylidene)amino]hexanamido]-6-[(diaminomethylidene)amino]-4-hydroxyhexanamido]pentanamido]-3-hydroxybutanamido]pentanamido]-6-[(diaminomethylidene)amino]-4-hydroxyhexanamido]-3-(4-hydroxyphenyl)propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(O)C(NC(=O)C(CCCN)NC(=O)C(CC(O)CCN=C(N)N)NC(=O)C(N)CCCCN=C(N)N)C(=O)NC(CCCN)C(=O)NC(CC(O)CCN=C(N)N)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C44H80N18O12/c1-23(63)34(62-37(69)30(8-5-16-46)57-38(70)31(21-26(65)13-18-55-43(50)51)59-35(67)28(47)6-2-3-17-54-42(48)49)40(72)58-29(7-4-15-45)36(68)60-32(22-27(66)14-19-56-44(52)53)39(71)61-33(41(73)74)20-24-9-11-25(64)12-10-24/h9-12,23,26-34,63-66H,2-8,13-22,45-47H2,1H3,(H,57,70)(H,58,72)(H,59,67)(H,60,68)(H,61,71)(H,62,69)(H,73,74)(H4,48,49,54)(H4,50,51,55)(H4,52,53,56) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AYWBYBFSAYZHAE-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA008360 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444100 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139585432 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
