Showing NP-Card for Takaokamycin (NP0021944)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:11:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:37:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021944 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Takaokamycin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Takaokamycin is found in Streptomyces. Takaokamycin was first documented in 1984 (PMID: 6732903). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021944 (Takaokamycin)
Mrv1652307042108023D
153159 0 0 0 0 999 V2000
0.2672 8.4898 -0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2829 7.6093 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1093 6.3063 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0872 5.7556 -1.0202 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2186 4.7134 -2.0607 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0233 3.8668 -2.0402 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6675 2.5076 -2.5255 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6003 2.4964 -3.8242 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4476 1.4440 -1.7682 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5386 0.7967 -1.0787 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3330 1.6921 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 0.0660 -1.9050 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7993 0.7675 -1.9800 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.3957 -1.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8535 -0.5399 -0.3899 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1759 1.2083 -1.4032 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0363 0.4298 -2.3779 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3045 1.0568 -2.7801 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3991 1.4470 -1.9108 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5992 0.2312 -2.8796 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7152 -1.0533 -2.3178 N 0 2 0 0 0 5 0 0 0 0 0 0
9.6444 -1.3022 -1.3096 O 0 5 0 0 0 1 0 0 0 0 0 0
7.9011 -2.0961 -2.7423 O 0 5 0 0 0 1 0 0 0 0 0 0
5.7422 1.3195 -0.0827 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2349 0.2819 0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2250 -0.9020 0.3470 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7852 0.5498 2.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8969 1.7765 2.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4612 1.5854 3.9228 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6894 0.2169 4.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3965 -0.5885 5.4018 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.2711 -0.3717 2.9035 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3437 -1.7214 2.6685 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6656 -1.3947 -1.7201 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7812 -1.8276 -2.3031 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9327 -2.3746 -1.1203 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7078 -2.9005 0.1825 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6194 -4.0896 0.4981 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0689 -3.7712 0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3642 -5.2645 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7097 -5.3196 -1.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4605 -6.4443 -2.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8492 -7.5570 -1.9663 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4930 -7.5239 -0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7455 -6.4138 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6326 -1.9897 1.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7152 -1.3543 1.6006 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4698 -1.7518 2.1274 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8740 -1.6583 1.8188 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5668 -2.5022 2.9067 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1289 -3.9485 2.8617 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4317 -4.6780 1.6069 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0678 -5.0703 2.8866 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7045 -6.3481 3.5225 N 0 2 0 0 0 5 0 0 0 0 0 0
-3.7038 -7.0197 4.1891 O 0 5 0 0 0 1 0 0 0 0 0 0
-2.9732 -6.9948 2.4817 O 0 5 0 0 0 1 0 0 0 0 0 0
-2.3168 -0.2266 1.9709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4190 0.6357 2.2838 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6617 0.1844 1.7855 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6144 -0.3438 0.8800 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9960 -0.2931 1.4765 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0811 -1.0675 2.8008 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9970 -0.9322 0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7700 -2.2654 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6736 -2.8821 -0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7606 -2.1966 -1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0006 -0.8772 -0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0808 -0.2625 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5833 0.2165 -0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4674 -0.3718 -1.2511 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8219 1.1996 -1.0965 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7965 2.6315 -1.1445 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0903 3.3412 -0.9431 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7524 3.1579 0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0935 4.7774 -1.3446 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1553 5.6895 -0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7091 3.2080 -0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8154 3.0091 0.9648 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6009 3.9447 -0.7478 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8386 4.9570 0.0076 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5510 9.5488 -0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7461 8.3776 -0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2815 8.3462 -2.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1727 8.0526 0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8393 5.6504 0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7142 6.5293 -1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3976 5.1781 -3.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0903 4.1473 -1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7417 4.3756 -2.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0429 0.0540 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1111 2.2640 -0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7218 2.4028 0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9056 1.1214 0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1436 0.1952 -2.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9046 1.5967 -2.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9586 2.2066 -1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3511 0.2698 -3.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1272 -0.5918 -1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1376 1.7976 -3.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3817 1.1981 -0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0328 2.3463 -2.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2062 0.5736 -3.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3832 -1.4542 -2.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0801 -0.9670 -1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8098 2.2970 0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5817 2.7088 2.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6968 2.3091 4.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1271 -2.2356 2.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3458 -2.9684 -1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3225 -3.4059 0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3428 -4.3836 1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4485 -3.8406 -0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3764 -2.8768 0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6018 -4.6237 0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1979 -4.4536 -2.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7548 -6.4296 -3.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6469 -8.4420 -2.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0156 -8.4072 -0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4451 -6.4505 1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2624 -1.5991 3.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1582 -1.9703 0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2950 -2.1186 3.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6498 -2.4827 2.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0954 -4.1561 3.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6972 -5.3565 1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0813 -4.1701 0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1517 -4.9221 2.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5884 -5.8473 4.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7245 -6.6600 3.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9529 0.9912 2.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3815 -1.4631 0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3346 0.7162 1.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2158 -0.7875 3.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9952 -2.1360 2.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0496 -0.8504 3.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9057 -2.7844 0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4758 -3.9232 -0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4509 -2.7117 -1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8620 -0.3378 -1.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2245 0.7678 0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0223 0.7862 -1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4664 2.9611 -2.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8320 2.8695 -1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6686 2.5647 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1107 4.1383 0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1068 2.6287 1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8257 4.8299 -2.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1240 5.2145 -1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2918 6.0166 -1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7029 6.6846 -0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8607 5.4163 0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1820 4.5349 0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5072 5.6685 0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 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
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
16 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
12 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
37 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
49 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
63 64 2 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
60 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
72 77 1 0 0 0 0
77 78 2 0 0 0 0
77 79 1 0 0 0 0
79 80 1 0 0 0 0
80 4 1 0 0 0 0
79 6 1 0 0 0 0
20 18 1 0 0 0 0
32 27 1 0 0 0 0
45 40 1 0 0 0 0
53 51 1 0 0 0 0
68 63 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
2 84 1 0 0 0 0
3 85 1 0 0 0 0
4 86 1 6 0 0 0
5 87 1 0 0 0 0
5 88 1 0 0 0 0
6 89 1 6 0 0 0
10 90 1 1 0 0 0
11 91 1 0 0 0 0
11 92 1 0 0 0 0
11 93 1 0 0 0 0
12 94 1 6 0 0 0
13 95 1 0 0 0 0
16 96 1 6 0 0 0
17 97 1 0 0 0 0
17 98 1 0 0 0 0
18 99 1 6 0 0 0
19100 1 0 0 0 0
19101 1 0 0 0 0
20102 1 6 0 0 0
21103 1 0 0 0 0
21104 1 0 0 0 0
24105 1 0 0 0 0
28106 1 0 0 0 0
29107 1 0 0 0 0
33108 1 0 0 0 0
36109 1 0 0 0 0
37110 1 6 0 0 0
38111 1 1 0 0 0
39112 1 0 0 0 0
39113 1 0 0 0 0
39114 1 0 0 0 0
41115 1 0 0 0 0
42116 1 0 0 0 0
43117 1 0 0 0 0
44118 1 0 0 0 0
45119 1 0 0 0 0
48120 1 0 0 0 0
49121 1 6 0 0 0
50122 1 0 0 0 0
50123 1 0 0 0 0
51124 1 1 0 0 0
52125 1 0 0 0 0
52126 1 0 0 0 0
53127 1 6 0 0 0
54128 1 0 0 0 0
54129 1 0 0 0 0
59130 1 0 0 0 0
60131 1 6 0 0 0
61132 1 1 0 0 0
62133 1 0 0 0 0
62134 1 0 0 0 0
62135 1 0 0 0 0
64136 1 0 0 0 0
65137 1 0 0 0 0
66138 1 0 0 0 0
67139 1 0 0 0 0
68140 1 0 0 0 0
71141 1 0 0 0 0
72142 1 6 0 0 0
73143 1 6 0 0 0
74144 1 0 0 0 0
74145 1 0 0 0 0
74146 1 0 0 0 0
75147 1 0 0 0 0
75148 1 0 0 0 0
76149 1 0 0 0 0
76150 1 0 0 0 0
76151 1 0 0 0 0
80152 1 0 0 0 0
80153 1 0 0 0 0
M CHG 6 21 2 22 -1 23 -1 54 2 55 -1 56 -1
M END
3D MOL for NP0021944 (Takaokamycin)
RDKit 3D
153159 0 0 0 0 0 0 0 0999 V2000
0.2672 8.4898 -0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2829 7.6093 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1093 6.3063 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0872 5.7556 -1.0202 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2186 4.7134 -2.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0233 3.8668 -2.0402 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6675 2.5076 -2.5255 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6003 2.4964 -3.8242 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4476 1.4440 -1.7682 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5386 0.7967 -1.0787 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3330 1.6921 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 0.0660 -1.9050 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7993 0.7675 -1.9800 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.3957 -1.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8535 -0.5399 -0.3899 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1759 1.2083 -1.4032 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0363 0.4298 -2.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3045 1.0568 -2.7801 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3991 1.4470 -1.9108 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5992 0.2312 -2.8796 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7152 -1.0533 -2.3178 N 0 0 0 0 0 5 0 0 0 0 0 0
9.6444 -1.3022 -1.3096 O 0 0 0 0 0 1 0 0 0 0 0 0
7.9011 -2.0961 -2.7423 O 0 0 0 0 0 1 0 0 0 0 0 0
5.7422 1.3195 -0.0827 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2349 0.2819 0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2250 -0.9020 0.3470 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7852 0.5498 2.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8969 1.7765 2.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4612 1.5854 3.9228 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6894 0.2169 4.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3965 -0.5885 5.4018 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.2711 -0.3717 2.9035 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3437 -1.7214 2.6685 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6656 -1.3947 -1.7201 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7812 -1.8276 -2.3031 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9327 -2.3746 -1.1203 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7078 -2.9005 0.1825 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6194 -4.0896 0.4981 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0689 -3.7712 0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3642 -5.2645 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7097 -5.3196 -1.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4605 -6.4443 -2.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8492 -7.5570 -1.9663 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4930 -7.5239 -0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7455 -6.4138 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6326 -1.9897 1.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7152 -1.3543 1.6006 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4698 -1.7518 2.1274 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8740 -1.6583 1.8188 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5668 -2.5022 2.9067 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1289 -3.9485 2.8617 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4317 -4.6780 1.6069 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0678 -5.0703 2.8866 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7045 -6.3481 3.5225 N 0 0 0 0 0 5 0 0 0 0 0 0
-3.7038 -7.0197 4.1891 O 0 0 0 0 0 1 0 0 0 0 0 0
-2.9732 -6.9948 2.4817 O 0 0 0 0 0 1 0 0 0 0 0 0
-2.3168 -0.2266 1.9709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4190 0.6357 2.2838 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6617 0.1844 1.7855 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6144 -0.3438 0.8800 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9960 -0.2931 1.4765 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0811 -1.0675 2.8008 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9970 -0.9322 0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7700 -2.2654 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6736 -2.8821 -0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7606 -2.1966 -1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0006 -0.8772 -0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0808 -0.2625 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5833 0.2165 -0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4674 -0.3718 -1.2511 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8219 1.1996 -1.0965 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7965 2.6315 -1.1445 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0903 3.3412 -0.9431 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7524 3.1579 0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0935 4.7774 -1.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1553 5.6895 -0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7091 3.2080 -0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8154 3.0091 0.9648 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6009 3.9447 -0.7478 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8386 4.9570 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5510 9.5488 -0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7461 8.3776 -0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2815 8.3462 -2.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1727 8.0526 0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8393 5.6504 0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7142 6.5293 -1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3976 5.1781 -3.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0903 4.1473 -1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7417 4.3756 -2.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0429 0.0540 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1111 2.2640 -0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7218 2.4028 0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9056 1.1214 0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1436 0.1952 -2.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9046 1.5967 -2.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9586 2.2066 -1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3511 0.2698 -3.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1272 -0.5918 -1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1376 1.7976 -3.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3817 1.1981 -0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0328 2.3463 -2.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2062 0.5736 -3.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3832 -1.4542 -2.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0801 -0.9670 -1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8098 2.2970 0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5817 2.7088 2.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6968 2.3091 4.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1271 -2.2356 2.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3458 -2.9684 -1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3225 -3.4059 0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3428 -4.3836 1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4485 -3.8406 -0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3764 -2.8768 0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6018 -4.6237 0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1979 -4.4536 -2.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7548 -6.4296 -3.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6469 -8.4420 -2.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0156 -8.4072 -0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4451 -6.4505 1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2624 -1.5991 3.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1582 -1.9703 0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2950 -2.1186 3.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6498 -2.4827 2.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0954 -4.1561 3.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6972 -5.3565 1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0813 -4.1701 0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1517 -4.9221 2.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5884 -5.8473 4.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7245 -6.6600 3.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9529 0.9912 2.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3815 -1.4631 0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3346 0.7162 1.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2158 -0.7875 3.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9952 -2.1360 2.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0496 -0.8504 3.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9057 -2.7844 0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4758 -3.9232 -0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4509 -2.7117 -1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8620 -0.3378 -1.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2245 0.7678 0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0223 0.7862 -1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4664 2.9611 -2.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8320 2.8695 -1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6686 2.5647 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1107 4.1383 0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1068 2.6287 1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8257 4.8299 -2.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1240 5.2145 -1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2918 6.0166 -1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7029 6.6846 -0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8607 5.4163 0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1820 4.5349 0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5072 5.6685 0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
10 12 1 0
12 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
19 20 1 0
20 21 1 0
21 22 1 0
21 23 1 0
16 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
30 31 1 0
30 32 1 0
32 33 1 0
12 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
38 40 1 0
40 41 2 0
41 42 1 0
42 43 2 0
43 44 1 0
44 45 2 0
37 46 1 0
46 47 2 0
46 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
54 56 1 0
49 57 1 0
57 58 2 0
57 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
61 63 1 0
63 64 2 0
64 65 1 0
65 66 2 0
66 67 1 0
67 68 2 0
60 69 1 0
69 70 2 0
69 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
73 75 1 0
75 76 1 0
72 77 1 0
77 78 2 0
77 79 1 0
79 80 1 0
80 4 1 0
79 6 1 0
20 18 1 0
32 27 1 0
45 40 1 0
53 51 1 0
68 63 1 0
1 81 1 0
1 82 1 0
1 83 1 0
2 84 1 0
3 85 1 0
4 86 1 6
5 87 1 0
5 88 1 0
6 89 1 6
10 90 1 1
11 91 1 0
11 92 1 0
11 93 1 0
12 94 1 6
13 95 1 0
16 96 1 6
17 97 1 0
17 98 1 0
18 99 1 6
19100 1 0
19101 1 0
20102 1 6
21103 1 0
21104 1 0
24105 1 0
28106 1 0
29107 1 0
33108 1 0
36109 1 0
37110 1 6
38111 1 1
39112 1 0
39113 1 0
39114 1 0
41115 1 0
42116 1 0
43117 1 0
44118 1 0
45119 1 0
48120 1 0
49121 1 6
50122 1 0
50123 1 0
51124 1 1
52125 1 0
52126 1 0
53127 1 6
54128 1 0
54129 1 0
59130 1 0
60131 1 6
61132 1 1
62133 1 0
62134 1 0
62135 1 0
64136 1 0
65137 1 0
66138 1 0
67139 1 0
68140 1 0
71141 1 0
72142 1 6
73143 1 6
74144 1 0
74145 1 0
74146 1 0
75147 1 0
75148 1 0
76149 1 0
76150 1 0
76151 1 0
80152 1 0
80153 1 0
M CHG 6 21 2 22 -1 23 -1 54 2 55 -1 56 -1
M END
3D SDF for NP0021944 (Takaokamycin)
Mrv1652307042108023D
153159 0 0 0 0 999 V2000
0.2672 8.4898 -0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2829 7.6093 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1093 6.3063 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0872 5.7556 -1.0202 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2186 4.7134 -2.0607 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0233 3.8668 -2.0402 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6675 2.5076 -2.5255 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6003 2.4964 -3.8242 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4476 1.4440 -1.7682 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5386 0.7967 -1.0787 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3330 1.6921 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 0.0660 -1.9050 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7993 0.7675 -1.9800 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.3957 -1.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8535 -0.5399 -0.3899 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1759 1.2083 -1.4032 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0363 0.4298 -2.3779 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3045 1.0568 -2.7801 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3991 1.4470 -1.9108 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5992 0.2312 -2.8796 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7152 -1.0533 -2.3178 N 0 2 0 0 0 5 0 0 0 0 0 0
9.6444 -1.3022 -1.3096 O 0 5 0 0 0 1 0 0 0 0 0 0
7.9011 -2.0961 -2.7423 O 0 5 0 0 0 1 0 0 0 0 0 0
5.7422 1.3195 -0.0827 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2349 0.2819 0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2250 -0.9020 0.3470 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7852 0.5498 2.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8969 1.7765 2.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4612 1.5854 3.9228 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6894 0.2169 4.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3965 -0.5885 5.4018 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.2711 -0.3717 2.9035 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3437 -1.7214 2.6685 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6656 -1.3947 -1.7201 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7812 -1.8276 -2.3031 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9327 -2.3746 -1.1203 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7078 -2.9005 0.1825 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6194 -4.0896 0.4981 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0689 -3.7712 0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3642 -5.2645 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7097 -5.3196 -1.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4605 -6.4443 -2.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8492 -7.5570 -1.9663 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4930 -7.5239 -0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7455 -6.4138 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6326 -1.9897 1.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7152 -1.3543 1.6006 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4698 -1.7518 2.1274 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8740 -1.6583 1.8188 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5668 -2.5022 2.9067 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1289 -3.9485 2.8617 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4317 -4.6780 1.6069 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0678 -5.0703 2.8866 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7045 -6.3481 3.5225 N 0 2 0 0 0 5 0 0 0 0 0 0
-3.7038 -7.0197 4.1891 O 0 5 0 0 0 1 0 0 0 0 0 0
-2.9732 -6.9948 2.4817 O 0 5 0 0 0 1 0 0 0 0 0 0
-2.3168 -0.2266 1.9709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4190 0.6357 2.2838 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6617 0.1844 1.7855 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6144 -0.3438 0.8800 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9960 -0.2931 1.4765 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0811 -1.0675 2.8008 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9970 -0.9322 0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7700 -2.2654 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6736 -2.8821 -0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7606 -2.1966 -1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0006 -0.8772 -0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0808 -0.2625 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5833 0.2165 -0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4674 -0.3718 -1.2511 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8219 1.1996 -1.0965 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7965 2.6315 -1.1445 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0903 3.3412 -0.9431 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7524 3.1579 0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0935 4.7774 -1.3446 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1553 5.6895 -0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7091 3.2080 -0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8154 3.0091 0.9648 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6009 3.9447 -0.7478 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8386 4.9570 0.0076 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5510 9.5488 -0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7461 8.3776 -0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2815 8.3462 -2.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1727 8.0526 0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8393 5.6504 0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7142 6.5293 -1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3976 5.1781 -3.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0903 4.1473 -1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7417 4.3756 -2.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0429 0.0540 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1111 2.2640 -0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7218 2.4028 0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9056 1.1214 0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1436 0.1952 -2.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9046 1.5967 -2.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9586 2.2066 -1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3511 0.2698 -3.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1272 -0.5918 -1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1376 1.7976 -3.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3817 1.1981 -0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0328 2.3463 -2.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2062 0.5736 -3.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3832 -1.4542 -2.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0801 -0.9670 -1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8098 2.2970 0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5817 2.7088 2.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6968 2.3091 4.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1271 -2.2356 2.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3458 -2.9684 -1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3225 -3.4059 0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3428 -4.3836 1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4485 -3.8406 -0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3764 -2.8768 0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6018 -4.6237 0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1979 -4.4536 -2.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7548 -6.4296 -3.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6469 -8.4420 -2.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0156 -8.4072 -0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4451 -6.4505 1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2624 -1.5991 3.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1582 -1.9703 0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2950 -2.1186 3.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6498 -2.4827 2.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0954 -4.1561 3.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6972 -5.3565 1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0813 -4.1701 0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1517 -4.9221 2.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5884 -5.8473 4.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7245 -6.6600 3.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9529 0.9912 2.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3815 -1.4631 0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3346 0.7162 1.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2158 -0.7875 3.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9952 -2.1360 2.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0496 -0.8504 3.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9057 -2.7844 0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4758 -3.9232 -0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4509 -2.7117 -1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8620 -0.3378 -1.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2245 0.7678 0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0223 0.7862 -1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4664 2.9611 -2.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8320 2.8695 -1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6686 2.5647 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1107 4.1383 0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1068 2.6287 1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8257 4.8299 -2.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1240 5.2145 -1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2918 6.0166 -1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7029 6.6846 -0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8607 5.4163 0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1820 4.5349 0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5072 5.6685 0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 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
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
16 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
12 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
37 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
49 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
63 64 2 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
60 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
72 77 1 0 0 0 0
77 78 2 0 0 0 0
77 79 1 0 0 0 0
79 80 1 0 0 0 0
80 4 1 0 0 0 0
79 6 1 0 0 0 0
20 18 1 0 0 0 0
32 27 1 0 0 0 0
45 40 1 0 0 0 0
53 51 1 0 0 0 0
68 63 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
2 84 1 0 0 0 0
3 85 1 0 0 0 0
4 86 1 6 0 0 0
5 87 1 0 0 0 0
5 88 1 0 0 0 0
6 89 1 6 0 0 0
10 90 1 1 0 0 0
11 91 1 0 0 0 0
11 92 1 0 0 0 0
11 93 1 0 0 0 0
12 94 1 6 0 0 0
13 95 1 0 0 0 0
16 96 1 6 0 0 0
17 97 1 0 0 0 0
17 98 1 0 0 0 0
18 99 1 6 0 0 0
19100 1 0 0 0 0
19101 1 0 0 0 0
20102 1 6 0 0 0
21103 1 0 0 0 0
21104 1 0 0 0 0
24105 1 0 0 0 0
28106 1 0 0 0 0
29107 1 0 0 0 0
33108 1 0 0 0 0
36109 1 0 0 0 0
37110 1 6 0 0 0
38111 1 1 0 0 0
39112 1 0 0 0 0
39113 1 0 0 0 0
39114 1 0 0 0 0
41115 1 0 0 0 0
42116 1 0 0 0 0
43117 1 0 0 0 0
44118 1 0 0 0 0
45119 1 0 0 0 0
48120 1 0 0 0 0
49121 1 6 0 0 0
50122 1 0 0 0 0
50123 1 0 0 0 0
51124 1 1 0 0 0
52125 1 0 0 0 0
52126 1 0 0 0 0
53127 1 6 0 0 0
54128 1 0 0 0 0
54129 1 0 0 0 0
59130 1 0 0 0 0
60131 1 6 0 0 0
61132 1 1 0 0 0
62133 1 0 0 0 0
62134 1 0 0 0 0
62135 1 0 0 0 0
64136 1 0 0 0 0
65137 1 0 0 0 0
66138 1 0 0 0 0
67139 1 0 0 0 0
68140 1 0 0 0 0
71141 1 0 0 0 0
72142 1 6 0 0 0
73143 1 6 0 0 0
74144 1 0 0 0 0
74145 1 0 0 0 0
74146 1 0 0 0 0
75147 1 0 0 0 0
75148 1 0 0 0 0
76149 1 0 0 0 0
76150 1 0 0 0 0
76151 1 0 0 0 0
80152 1 0 0 0 0
80153 1 0 0 0 0
M CHG 6 21 2 22 -1 23 -1 54 2 55 -1 56 -1
M END
> <DATABASE_ID>
NP0021944
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]ON1C(Cl)=C([H])C([H])=C1C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N2C([H])([H])[C@@]([H])(C(\[H])=C(\[H])C([H])([H])[H])C([H])([H])[C@@]2([H])C(=O)O[C@]1([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])([H])[C@]1([H])C([H])([H])[C@@]1([H])[N++]([H])([H])([O-])[O-])[C@@]([H])(C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])([H])[C@@]1([H])[N++]([H])([H])([O-])[O-]
> <INCHI_IDENTIFIER>
InChI=1S/C55H73ClN10O14/c1-7-15-32-22-42-55(74)80-31(6)47(62-49(68)37(23-35-25-40(35)65(76)77)57-50(69)39-20-21-43(56)64(39)75)53(72)61-45(29(4)33-16-11-9-12-17-33)51(70)58-38(24-36-26-41(36)66(78)79)48(67)60-46(30(5)34-18-13-10-14-19-34)52(71)59-44(28(3)8-2)54(73)63(42)27-32/h7,9-21,28-32,35-38,40-42,44-47,75H,8,22-27,65-66H2,1-6H3,(H,57,69)(H,58,70)(H,59,71)(H,60,67)(H,61,72)(H,62,68)/b15-7-/t28-,29+,30+,31+,32-,35-,36+,37-,38-,40+,41+,42-,44-,45-,46-,47+/m0/s1
> <INCHI_KEY>
DYLBIALESLEAEF-LVNLQJMCSA-N
> <FORMULA>
C55H73ClN10O14
> <MOLECULAR_WEIGHT>
1133.7
> <EXACT_MASS>
1132.4996248
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
153
> <JCHEM_AVERAGE_POLARIZABILITY>
117.428764764039
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(1R,2S)-2-[(2S)-2-{[(3R,4R,7S,10S,13S,16S,20R,21aS)-16-[(2S)-butan-2-yl]-10-{[(1R,2R)-2-(dioxidoazanediiumyl)cyclopropyl]methyl}-3-methyl-1,5,8,11,14,17-hexaoxo-7,13-bis[(1R)-1-phenylethyl]-20-[(1Z)-prop-1-en-1-yl]-icosahydropyrrolo[2,1-c]1-oxa-4,7,10,13,16-pentaazacyclononadecan-4-yl]carbamoyl}-2-[(5-chloro-1-hydroxy-1H-pyrrol-2-yl)formamido]ethyl]cyclopropyl]azanediiumbis(olate)
> <ALOGPS_LOGP>
2.34
> <JCHEM_LOGP>
0.6039326406666672
> <ALOGPS_LOGS>
-5.19
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.411224799037832
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.93179166076555
> <JCHEM_PKA_STRONGEST_BASIC>
-5.327630276794175
> <JCHEM_POLAR_SURFACE_AREA>
338.6099999999999
> <JCHEM_REFRACTIVITY>
310.74090000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.02e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S)-2-[(2S)-2-{[(3R,4R,7S,10S,13S,16S,20R,21aS)-16-[(2S)-butan-2-yl]-10-{[(1R,2R)-2-(dioxidoazanediiumyl)cyclopropyl]methyl}-3-methyl-1,5,8,11,14,17-hexaoxo-7,13-bis[(1R)-1-phenylethyl]-20-[(1Z)-prop-1-en-1-yl]-tetradecahydropyrrolo[2,1-c]1-oxa-4,7,10,13,16-pentaazacyclononadecan-4-yl]carbamoyl}-2-[(5-chloro-1-hydroxypyrrol-2-yl)formamido]ethyl]cyclopropyl]azanediiumbis(olate)
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021944 (Takaokamycin)
RDKit 3D
153159 0 0 0 0 0 0 0 0999 V2000
0.2672 8.4898 -0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2829 7.6093 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1093 6.3063 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0872 5.7556 -1.0202 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2186 4.7134 -2.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0233 3.8668 -2.0402 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6675 2.5076 -2.5255 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6003 2.4964 -3.8242 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4476 1.4440 -1.7682 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5386 0.7967 -1.0787 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3330 1.6921 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 0.0660 -1.9050 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7993 0.7675 -1.9800 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.3957 -1.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8535 -0.5399 -0.3899 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1759 1.2083 -1.4032 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0363 0.4298 -2.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3045 1.0568 -2.7801 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3991 1.4470 -1.9108 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5992 0.2312 -2.8796 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7152 -1.0533 -2.3178 N 0 0 0 0 0 5 0 0 0 0 0 0
9.6444 -1.3022 -1.3096 O 0 0 0 0 0 1 0 0 0 0 0 0
7.9011 -2.0961 -2.7423 O 0 0 0 0 0 1 0 0 0 0 0 0
5.7422 1.3195 -0.0827 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2349 0.2819 0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2250 -0.9020 0.3470 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7852 0.5498 2.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8969 1.7765 2.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4612 1.5854 3.9228 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6894 0.2169 4.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3965 -0.5885 5.4018 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.2711 -0.3717 2.9035 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3437 -1.7214 2.6685 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6656 -1.3947 -1.7201 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7812 -1.8276 -2.3031 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9327 -2.3746 -1.1203 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7078 -2.9005 0.1825 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6194 -4.0896 0.4981 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0689 -3.7712 0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3642 -5.2645 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7097 -5.3196 -1.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4605 -6.4443 -2.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8492 -7.5570 -1.9663 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4930 -7.5239 -0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7455 -6.4138 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6326 -1.9897 1.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7152 -1.3543 1.6006 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4698 -1.7518 2.1274 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8740 -1.6583 1.8188 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5668 -2.5022 2.9067 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1289 -3.9485 2.8617 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4317 -4.6780 1.6069 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0678 -5.0703 2.8866 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7045 -6.3481 3.5225 N 0 0 0 0 0 5 0 0 0 0 0 0
-3.7038 -7.0197 4.1891 O 0 0 0 0 0 1 0 0 0 0 0 0
-2.9732 -6.9948 2.4817 O 0 0 0 0 0 1 0 0 0 0 0 0
-2.3168 -0.2266 1.9709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4190 0.6357 2.2838 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6617 0.1844 1.7855 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6144 -0.3438 0.8800 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9960 -0.2931 1.4765 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0811 -1.0675 2.8008 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9970 -0.9322 0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7700 -2.2654 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6736 -2.8821 -0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7606 -2.1966 -1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0006 -0.8772 -0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0808 -0.2625 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5833 0.2165 -0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4674 -0.3718 -1.2511 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8219 1.1996 -1.0965 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7965 2.6315 -1.1445 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0903 3.3412 -0.9431 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7524 3.1579 0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0935 4.7774 -1.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1553 5.6895 -0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7091 3.2080 -0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8154 3.0091 0.9648 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6009 3.9447 -0.7478 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8386 4.9570 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5510 9.5488 -0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7461 8.3776 -0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2815 8.3462 -2.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1727 8.0526 0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8393 5.6504 0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7142 6.5293 -1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3976 5.1781 -3.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0903 4.1473 -1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7417 4.3756 -2.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0429 0.0540 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1111 2.2640 -0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7218 2.4028 0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9056 1.1214 0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1436 0.1952 -2.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9046 1.5967 -2.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9586 2.2066 -1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3511 0.2698 -3.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1272 -0.5918 -1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1376 1.7976 -3.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3817 1.1981 -0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0328 2.3463 -2.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2062 0.5736 -3.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3832 -1.4542 -2.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0801 -0.9670 -1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8098 2.2970 0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5817 2.7088 2.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6968 2.3091 4.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1271 -2.2356 2.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3458 -2.9684 -1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3225 -3.4059 0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3428 -4.3836 1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4485 -3.8406 -0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3764 -2.8768 0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6018 -4.6237 0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1979 -4.4536 -2.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7548 -6.4296 -3.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6469 -8.4420 -2.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0156 -8.4072 -0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4451 -6.4505 1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2624 -1.5991 3.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1582 -1.9703 0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2950 -2.1186 3.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6498 -2.4827 2.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0954 -4.1561 3.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6972 -5.3565 1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0813 -4.1701 0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1517 -4.9221 2.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5884 -5.8473 4.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7245 -6.6600 3.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9529 0.9912 2.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3815 -1.4631 0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3346 0.7162 1.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2158 -0.7875 3.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9952 -2.1360 2.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0496 -0.8504 3.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9057 -2.7844 0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4758 -3.9232 -0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4509 -2.7117 -1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8620 -0.3378 -1.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2245 0.7678 0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0223 0.7862 -1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4664 2.9611 -2.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8320 2.8695 -1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6686 2.5647 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1107 4.1383 0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1068 2.6287 1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8257 4.8299 -2.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1240 5.2145 -1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2918 6.0166 -1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7029 6.6846 -0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8607 5.4163 0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1820 4.5349 0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5072 5.6685 0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
10 12 1 0
12 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
19 20 1 0
20 21 1 0
21 22 1 0
21 23 1 0
16 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
30 31 1 0
30 32 1 0
32 33 1 0
12 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
38 40 1 0
40 41 2 0
41 42 1 0
42 43 2 0
43 44 1 0
44 45 2 0
37 46 1 0
46 47 2 0
46 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
54 56 1 0
49 57 1 0
57 58 2 0
57 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
61 63 1 0
63 64 2 0
64 65 1 0
65 66 2 0
66 67 1 0
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69 71 1 0
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72 73 1 0
73 74 1 0
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72 77 1 0
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77 79 1 0
79 80 1 0
80 4 1 0
79 6 1 0
20 18 1 0
32 27 1 0
45 40 1 0
53 51 1 0
68 63 1 0
1 81 1 0
1 82 1 0
1 83 1 0
2 84 1 0
3 85 1 0
4 86 1 6
5 87 1 0
5 88 1 0
6 89 1 6
10 90 1 1
11 91 1 0
11 92 1 0
11 93 1 0
12 94 1 6
13 95 1 0
16 96 1 6
17 97 1 0
17 98 1 0
18 99 1 6
19100 1 0
19101 1 0
20102 1 6
21103 1 0
21104 1 0
24105 1 0
28106 1 0
29107 1 0
33108 1 0
36109 1 0
37110 1 6
38111 1 1
39112 1 0
39113 1 0
39114 1 0
41115 1 0
42116 1 0
43117 1 0
44118 1 0
45119 1 0
48120 1 0
49121 1 6
50122 1 0
50123 1 0
51124 1 1
52125 1 0
52126 1 0
53127 1 6
54128 1 0
54129 1 0
59130 1 0
60131 1 6
61132 1 1
62133 1 0
62134 1 0
62135 1 0
64136 1 0
65137 1 0
66138 1 0
67139 1 0
68140 1 0
71141 1 0
72142 1 6
73143 1 6
74144 1 0
74145 1 0
74146 1 0
75147 1 0
75148 1 0
76149 1 0
76150 1 0
76151 1 0
80152 1 0
80153 1 0
M CHG 6 21 2 22 -1 23 -1 54 2 55 -1 56 -1
M END
PDB for NP0021944 (Takaokamycin)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 0.267 8.490 -0.911 0.00 0.00 C+0 HETATM 2 C UNK 0 1.283 7.609 -0.313 0.00 0.00 C+0 HETATM 3 C UNK 0 1.109 6.306 -0.368 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.087 5.756 -1.020 0.00 0.00 C+0 HETATM 5 C UNK 0 0.219 4.713 -2.061 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.023 3.867 -2.040 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.668 2.508 -2.526 0.00 0.00 C+0 HETATM 8 O UNK 0 -0.600 2.496 -3.824 0.00 0.00 O+0 HETATM 9 O UNK 0 -0.448 1.444 -1.768 0.00 0.00 O+0 HETATM 10 C UNK 0 0.539 0.797 -1.079 0.00 0.00 C+0 HETATM 11 C UNK 0 1.333 1.692 -0.144 0.00 0.00 C+0 HETATM 12 C UNK 0 1.540 0.066 -1.905 0.00 0.00 C+0 HETATM 13 N UNK 0 2.799 0.768 -1.980 0.00 0.00 N+0 HETATM 14 C UNK 0 3.900 0.396 -1.202 0.00 0.00 C+0 HETATM 15 O UNK 0 3.853 -0.540 -0.390 0.00 0.00 O+0 HETATM 16 C UNK 0 5.176 1.208 -1.403 0.00 0.00 C+0 HETATM 17 C UNK 0 6.036 0.430 -2.378 0.00 0.00 C+0 HETATM 18 C UNK 0 7.305 1.057 -2.780 0.00 0.00 C+0 HETATM 19 C UNK 0 8.399 1.447 -1.911 0.00 0.00 C+0 HETATM 20 C UNK 0 8.599 0.231 -2.880 0.00 0.00 C+0 HETATM 21 N UNK 0 8.715 -1.053 -2.318 0.00 0.00 N+2 HETATM 22 O UNK 0 9.644 -1.302 -1.310 0.00 0.00 O-1 HETATM 23 O UNK 0 7.901 -2.096 -2.742 0.00 0.00 O-1 HETATM 24 N UNK 0 5.742 1.319 -0.083 0.00 0.00 N+0 HETATM 25 C UNK 0 6.235 0.282 0.729 0.00 0.00 C+0 HETATM 26 O UNK 0 6.225 -0.902 0.347 0.00 0.00 O+0 HETATM 27 C UNK 0 6.785 0.550 2.070 0.00 0.00 C+0 HETATM 28 C UNK 0 6.897 1.777 2.691 0.00 0.00 C+0 HETATM 29 C UNK 0 7.461 1.585 3.923 0.00 0.00 C+0 HETATM 30 C UNK 0 7.689 0.217 4.035 0.00 0.00 C+0 HETATM 31 Cl UNK 0 8.396 -0.589 5.402 0.00 0.00 Cl+0 HETATM 32 N UNK 0 7.271 -0.372 2.904 0.00 0.00 N+0 HETATM 33 O UNK 0 7.344 -1.721 2.668 0.00 0.00 O+0 HETATM 34 C UNK 0 1.666 -1.395 -1.720 0.00 0.00 C+0 HETATM 35 O UNK 0 2.781 -1.828 -2.303 0.00 0.00 O+0 HETATM 36 N UNK 0 0.933 -2.375 -1.120 0.00 0.00 N+0 HETATM 37 C UNK 0 0.708 -2.901 0.183 0.00 0.00 C+0 HETATM 38 C UNK 0 1.619 -4.090 0.498 0.00 0.00 C+0 HETATM 39 C UNK 0 3.069 -3.771 0.446 0.00 0.00 C+0 HETATM 40 C UNK 0 1.364 -5.264 -0.367 0.00 0.00 C+0 HETATM 41 C UNK 0 1.710 -5.320 -1.697 0.00 0.00 C+0 HETATM 42 C UNK 0 1.460 -6.444 -2.494 0.00 0.00 C+0 HETATM 43 C UNK 0 0.849 -7.557 -1.966 0.00 0.00 C+0 HETATM 44 C UNK 0 0.493 -7.524 -0.630 0.00 0.00 C+0 HETATM 45 C UNK 0 0.746 -6.414 0.133 0.00 0.00 C+0 HETATM 46 C UNK 0 0.633 -1.990 1.325 0.00 0.00 C+0 HETATM 47 O UNK 0 1.715 -1.354 1.601 0.00 0.00 O+0 HETATM 48 N UNK 0 -0.470 -1.752 2.127 0.00 0.00 N+0 HETATM 49 C UNK 0 -1.874 -1.658 1.819 0.00 0.00 C+0 HETATM 50 C UNK 0 -2.567 -2.502 2.907 0.00 0.00 C+0 HETATM 51 C UNK 0 -2.129 -3.949 2.862 0.00 0.00 C+0 HETATM 52 C UNK 0 -2.432 -4.678 1.607 0.00 0.00 C+0 HETATM 53 C UNK 0 -3.068 -5.070 2.887 0.00 0.00 C+0 HETATM 54 N UNK 0 -2.704 -6.348 3.523 0.00 0.00 N+2 HETATM 55 O UNK 0 -3.704 -7.020 4.189 0.00 0.00 O-1 HETATM 56 O UNK 0 -2.973 -6.995 2.482 0.00 0.00 O-1 HETATM 57 C UNK 0 -2.317 -0.227 1.971 0.00 0.00 C+0 HETATM 58 O UNK 0 -1.419 0.636 2.284 0.00 0.00 O+0 HETATM 59 N UNK 0 -3.662 0.184 1.786 0.00 0.00 N+0 HETATM 60 C UNK 0 -4.614 -0.344 0.880 0.00 0.00 C+0 HETATM 61 C UNK 0 -5.996 -0.293 1.476 0.00 0.00 C+0 HETATM 62 C UNK 0 -6.081 -1.067 2.801 0.00 0.00 C+0 HETATM 63 C UNK 0 -6.997 -0.932 0.548 0.00 0.00 C+0 HETATM 64 C UNK 0 -6.770 -2.265 0.219 0.00 0.00 C+0 HETATM 65 C UNK 0 -7.674 -2.882 -0.622 0.00 0.00 C+0 HETATM 66 C UNK 0 -8.761 -2.197 -1.117 0.00 0.00 C+0 HETATM 67 C UNK 0 -9.001 -0.877 -0.802 0.00 0.00 C+0 HETATM 68 C UNK 0 -8.081 -0.263 0.050 0.00 0.00 C+0 HETATM 69 C UNK 0 -4.583 0.217 -0.493 0.00 0.00 C+0 HETATM 70 O UNK 0 -5.467 -0.372 -1.251 0.00 0.00 O+0 HETATM 71 N UNK 0 -3.822 1.200 -1.097 0.00 0.00 N+0 HETATM 72 C UNK 0 -3.797 2.632 -1.145 0.00 0.00 C+0 HETATM 73 C UNK 0 -5.090 3.341 -0.943 0.00 0.00 C+0 HETATM 74 C UNK 0 -5.752 3.158 0.373 0.00 0.00 C+0 HETATM 75 C UNK 0 -5.093 4.777 -1.345 0.00 0.00 C+0 HETATM 76 C UNK 0 -4.155 5.689 -0.651 0.00 0.00 C+0 HETATM 77 C UNK 0 -2.709 3.208 -0.274 0.00 0.00 C+0 HETATM 78 O UNK 0 -2.815 3.009 0.965 0.00 0.00 O+0 HETATM 79 N UNK 0 -1.601 3.945 -0.748 0.00 0.00 N+0 HETATM 80 C UNK 0 -0.839 4.957 0.008 0.00 0.00 C+0 HETATM 81 H UNK 0 0.551 9.549 -0.744 0.00 0.00 H+0 HETATM 82 H UNK 0 -0.746 8.378 -0.474 0.00 0.00 H+0 HETATM 83 H UNK 0 0.282 8.346 -2.018 0.00 0.00 H+0 HETATM 84 H UNK 0 2.173 8.053 0.171 0.00 0.00 H+0 HETATM 85 H UNK 0 1.839 5.650 0.063 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.714 6.529 -1.509 0.00 0.00 H+0 HETATM 87 H UNK 0 0.398 5.178 -3.054 0.00 0.00 H+0 HETATM 88 H UNK 0 1.090 4.147 -1.699 0.00 0.00 H+0 HETATM 89 H UNK 0 -1.742 4.376 -2.734 0.00 0.00 H+0 HETATM 90 H UNK 0 0.043 0.054 -0.418 0.00 0.00 H+0 HETATM 91 H UNK 0 2.111 2.264 -0.707 0.00 0.00 H+0 HETATM 92 H UNK 0 0.722 2.403 0.395 0.00 0.00 H+0 HETATM 93 H UNK 0 1.906 1.121 0.611 0.00 0.00 H+0 HETATM 94 H UNK 0 1.144 0.195 -2.989 0.00 0.00 H+0 HETATM 95 H UNK 0 2.905 1.597 -2.639 0.00 0.00 H+0 HETATM 96 H UNK 0 4.959 2.207 -1.802 0.00 0.00 H+0 HETATM 97 H UNK 0 5.351 0.270 -3.272 0.00 0.00 H+0 HETATM 98 H UNK 0 6.127 -0.592 -1.956 0.00 0.00 H+0 HETATM 99 H UNK 0 7.138 1.798 -3.641 0.00 0.00 H+0 HETATM 100 H UNK 0 8.382 1.198 -0.841 0.00 0.00 H+0 HETATM 101 H UNK 0 9.033 2.346 -2.104 0.00 0.00 H+0 HETATM 102 H UNK 0 9.206 0.574 -3.772 0.00 0.00 H+0 HETATM 103 H UNK 0 9.383 -1.454 -2.908 0.00 0.00 H+0 HETATM 104 H UNK 0 8.080 -0.967 -1.587 0.00 0.00 H+0 HETATM 105 H UNK 0 5.810 2.297 0.360 0.00 0.00 H+0 HETATM 106 H UNK 0 6.582 2.709 2.252 0.00 0.00 H+0 HETATM 107 H UNK 0 7.697 2.309 4.673 0.00 0.00 H+0 HETATM 108 H UNK 0 8.127 -2.236 2.996 0.00 0.00 H+0 HETATM 109 H UNK 0 0.346 -2.968 -1.881 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.323 -3.406 0.183 0.00 0.00 H+0 HETATM 111 H UNK 0 1.343 -4.384 1.553 0.00 0.00 H+0 HETATM 112 H UNK 0 3.449 -3.841 -0.597 0.00 0.00 H+0 HETATM 113 H UNK 0 3.376 -2.877 0.989 0.00 0.00 H+0 HETATM 114 H UNK 0 3.602 -4.624 0.970 0.00 0.00 H+0 HETATM 115 H UNK 0 2.198 -4.454 -2.120 0.00 0.00 H+0 HETATM 116 H UNK 0 1.755 -6.430 -3.527 0.00 0.00 H+0 HETATM 117 H UNK 0 0.647 -8.442 -2.564 0.00 0.00 H+0 HETATM 118 H UNK 0 0.016 -8.407 -0.236 0.00 0.00 H+0 HETATM 119 H UNK 0 0.445 -6.450 1.165 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.262 -1.599 3.179 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.158 -1.970 0.817 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.295 -2.119 3.912 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.650 -2.483 2.839 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.095 -4.156 3.263 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.697 -5.356 1.145 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.081 -4.170 0.835 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.152 -4.922 2.959 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.588 -5.847 4.363 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.724 -6.660 3.556 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.953 0.991 2.425 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.381 -1.463 0.833 0.00 0.00 H+0 HETATM 132 H UNK 0 -6.335 0.716 1.710 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.216 -0.788 3.424 0.00 0.00 H+0 HETATM 134 H UNK 0 -5.995 -2.136 2.536 0.00 0.00 H+0 HETATM 135 H UNK 0 -7.050 -0.850 3.302 0.00 0.00 H+0 HETATM 136 H UNK 0 -5.906 -2.784 0.620 0.00 0.00 H+0 HETATM 137 H UNK 0 -7.476 -3.923 -0.865 0.00 0.00 H+0 HETATM 138 H UNK 0 -9.451 -2.712 -1.774 0.00 0.00 H+0 HETATM 139 H UNK 0 -9.862 -0.338 -1.195 0.00 0.00 H+0 HETATM 140 H UNK 0 -8.225 0.768 0.326 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.022 0.786 -1.748 0.00 0.00 H+0 HETATM 142 H UNK 0 -3.466 2.961 -2.189 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.832 2.869 -1.706 0.00 0.00 H+0 HETATM 144 H UNK 0 -6.669 2.565 0.261 0.00 0.00 H+0 HETATM 145 H UNK 0 -6.111 4.138 0.811 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.107 2.629 1.119 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.826 4.830 -2.449 0.00 0.00 H+0 HETATM 148 H UNK 0 -6.124 5.215 -1.327 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.292 6.017 -1.308 0.00 0.00 H+0 HETATM 150 H UNK 0 -4.703 6.685 -0.511 0.00 0.00 H+0 HETATM 151 H UNK 0 -3.861 5.416 0.361 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.182 4.535 0.759 0.00 0.00 H+0 HETATM 153 H UNK 0 -1.507 5.668 0.532 0.00 0.00 H+0 CONECT 1 2 81 82 83 CONECT 2 1 3 84 CONECT 3 2 4 85 CONECT 4 3 5 80 86 CONECT 5 4 6 87 88 CONECT 6 5 7 79 89 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 CONECT 10 9 11 12 90 CONECT 11 10 91 92 93 CONECT 12 10 13 34 94 CONECT 13 12 14 95 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 24 96 CONECT 17 16 18 97 98 CONECT 18 17 19 20 99 CONECT 19 18 20 100 101 CONECT 20 19 21 18 102 CONECT 21 20 22 23 103 CONECT 21 104 CONECT 22 21 CONECT 23 21 CONECT 24 16 25 105 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 32 CONECT 28 27 29 106 CONECT 29 28 30 107 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 27 CONECT 33 32 108 CONECT 34 12 35 36 CONECT 35 34 CONECT 36 34 37 109 CONECT 37 36 38 46 110 CONECT 38 37 39 40 111 CONECT 39 38 112 113 114 CONECT 40 38 41 45 CONECT 41 40 42 115 CONECT 42 41 43 116 CONECT 43 42 44 117 CONECT 44 43 45 118 CONECT 45 44 40 119 CONECT 46 37 47 48 CONECT 47 46 CONECT 48 46 49 120 CONECT 49 48 50 57 121 CONECT 50 49 51 122 123 CONECT 51 50 52 53 124 CONECT 52 51 53 125 126 CONECT 53 52 54 51 127 CONECT 54 53 55 56 128 CONECT 54 129 CONECT 55 54 CONECT 56 54 CONECT 57 49 58 59 CONECT 58 57 CONECT 59 57 60 130 CONECT 60 59 61 69 131 CONECT 61 60 62 63 132 CONECT 62 61 133 134 135 CONECT 63 61 64 68 CONECT 64 63 65 136 CONECT 65 64 66 137 CONECT 66 65 67 138 CONECT 67 66 68 139 CONECT 68 67 63 140 CONECT 69 60 70 71 CONECT 70 69 CONECT 71 69 72 141 CONECT 72 71 73 77 142 CONECT 73 72 74 75 143 CONECT 74 73 144 145 146 CONECT 75 73 76 147 148 CONECT 76 75 149 150 151 CONECT 77 72 78 79 CONECT 78 77 CONECT 79 77 80 6 CONECT 80 79 4 152 153 CONECT 81 1 CONECT 82 1 CONECT 83 1 CONECT 84 2 CONECT 85 3 CONECT 86 4 CONECT 87 5 CONECT 88 5 CONECT 89 6 CONECT 90 10 CONECT 91 11 CONECT 92 11 CONECT 93 11 CONECT 94 12 CONECT 95 13 CONECT 96 16 CONECT 97 17 CONECT 98 17 CONECT 99 18 CONECT 100 19 CONECT 101 19 CONECT 102 20 CONECT 103 21 CONECT 104 21 CONECT 105 24 CONECT 106 28 CONECT 107 29 CONECT 108 33 CONECT 109 36 CONECT 110 37 CONECT 111 38 CONECT 112 39 CONECT 113 39 CONECT 114 39 CONECT 115 41 CONECT 116 42 CONECT 117 43 CONECT 118 44 CONECT 119 45 CONECT 120 48 CONECT 121 49 CONECT 122 50 CONECT 123 50 CONECT 124 51 CONECT 125 52 CONECT 126 52 CONECT 127 53 CONECT 128 54 CONECT 129 54 CONECT 130 59 CONECT 131 60 CONECT 132 61 CONECT 133 62 CONECT 134 62 CONECT 135 62 CONECT 136 64 CONECT 137 65 CONECT 138 66 CONECT 139 67 CONECT 140 68 CONECT 141 71 CONECT 142 72 CONECT 143 73 CONECT 144 74 CONECT 145 74 CONECT 146 74 CONECT 147 75 CONECT 148 75 CONECT 149 76 CONECT 150 76 CONECT 151 76 CONECT 152 80 CONECT 153 80 MASTER 0 0 0 0 0 0 0 0 153 0 318 0 END SMILES for NP0021944 (Takaokamycin)[H]ON1C(Cl)=C([H])C([H])=C1C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N2C([H])([H])[C@@]([H])(C(\[H])=C(\[H])C([H])([H])[H])C([H])([H])[C@@]2([H])C(=O)O[C@]1([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])([H])[C@]1([H])C([H])([H])[C@@]1([H])[N++]([H])([H])([O-])[O-])[C@@]([H])(C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])([H])[C@@]1([H])[N++]([H])([H])([O-])[O-] INCHI for NP0021944 (Takaokamycin)InChI=1S/C55H73ClN10O14/c1-7-15-32-22-42-55(74)80-31(6)47(62-49(68)37(23-35-25-40(35)65(76)77)57-50(69)39-20-21-43(56)64(39)75)53(72)61-45(29(4)33-16-11-9-12-17-33)51(70)58-38(24-36-26-41(36)66(78)79)48(67)60-46(30(5)34-18-13-10-14-19-34)52(71)59-44(28(3)8-2)54(73)63(42)27-32/h7,9-21,28-32,35-38,40-42,44-47,75H,8,22-27,65-66H2,1-6H3,(H,57,69)(H,58,70)(H,59,71)(H,60,67)(H,61,72)(H,62,68)/b15-7-/t28-,29+,30+,31+,32-,35-,36+,37-,38-,40+,41+,42-,44-,45-,46-,47+/m0/s1 3D Structure for NP0021944 (Takaokamycin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C55H73ClN10O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1133.7000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1132.49962 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(1R,2S)-2-[(2S)-2-{[(3R,4R,7S,10S,13S,16S,20R,21aS)-16-[(2S)-butan-2-yl]-10-{[(1R,2R)-2-(dioxidoazanediiumyl)cyclopropyl]methyl}-3-methyl-1,5,8,11,14,17-hexaoxo-7,13-bis[(1R)-1-phenylethyl]-20-[(1Z)-prop-1-en-1-yl]-icosahydropyrrolo[2,1-c]1-oxa-4,7,10,13,16-pentaazacyclononadecan-4-yl]carbamoyl}-2-[(5-chloro-1-hydroxy-1H-pyrrol-2-yl)formamido]ethyl]cyclopropyl]azanediiumbis(olate) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(1R,2S)-2-[(2S)-2-{[(3R,4R,7S,10S,13S,16S,20R,21aS)-16-[(2S)-butan-2-yl]-10-{[(1R,2R)-2-(dioxidoazanediiumyl)cyclopropyl]methyl}-3-methyl-1,5,8,11,14,17-hexaoxo-7,13-bis[(1R)-1-phenylethyl]-20-[(1Z)-prop-1-en-1-yl]-tetradecahydropyrrolo[2,1-c]1-oxa-4,7,10,13,16-pentaazacyclononadecan-4-yl]carbamoyl}-2-[(5-chloro-1-hydroxypyrrol-2-yl)formamido]ethyl]cyclopropyl]azanediiumbis(olate) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)C1NC(=O)[C@@H](NC(=O)C(CC2C[C@H]2[NH2++]([O-])[O-])NC(=O)C(NC(=O)[C@H](NC(=O)[C@H](CC2C[C@H]2[NH2++]([O-])[O-])NC(=O)C2=CC=C(Cl)N2O)[C@@H](C)OC(=O)[C@@H]2C[C@@H](CN2C1=O)\C=C/C)[C@H](C)C1=CC=CC=C1)[C@H](C)C1=CC=CC=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C55H73ClN10O14/c1-7-15-32-22-42-55(74)80-31(6)47(62-49(68)37(23-35-25-40(35)65(76)77)57-50(69)39-20-21-43(56)64(39)75)53(72)61-45(29(4)33-16-11-9-12-17-33)51(70)58-38(24-36-26-41(36)66(78)79)48(67)60-46(30(5)34-18-13-10-14-19-34)52(71)59-44(28(3)8-2)54(73)63(42)27-32/h7,9-21,28-32,35-38,40-42,44-47,75H,8,22-27,65-66H2,1-6H3,(H,57,69)(H,58,70)(H,59,71)(H,60,67)(H,61,72)(H,62,68)/b15-7-/t28-,29+,30+,31+,32-,35?,36?,37-,38?,40+,41+,42-,44?,45?,46-,47+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DYLBIALESLEAEF-LVNLQJMCSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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| General References |
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