Showing NP-Card for ritterazine C (NP0039208)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 21:42:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:12:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0039208 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | ritterazine C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ritterazine C belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. ritterazine C is found in Ritterella tokioka. ritterazine C was first documented in 1995 (Fukuzawa, S., et al.). Based on a literature review very few articles have been published on ritterazine C. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0039208 (ritterazine C )
Mrv1652306202123423D
143155 0 0 0 0 999 V2000
8.5610 0.3382 -7.5097 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3648 0.0938 -6.0169 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0314 -0.5912 -5.6796 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3738 -1.3760 -4.3995 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6141 -0.7343 -3.2400 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0761 0.5958 -3.7942 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8574 1.1837 -3.0443 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1711 1.3817 -1.5531 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9997 1.9905 -0.7911 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7267 1.1557 -0.9729 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5830 1.7263 -0.1207 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2645 1.0519 -0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7108 1.2728 0.5447 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9189 0.7061 0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1419 -0.0761 -0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1699 -0.2887 -1.7510 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0346 0.2883 -1.5137 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1198 0.0080 -2.5200 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3286 0.9873 -2.4726 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8947 2.3327 -3.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5565 0.3600 -3.2398 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2953 0.1087 -4.7365 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4984 -0.5346 -5.4342 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1851 -0.7546 -6.8082 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8102 0.2946 -5.2904 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7276 1.5925 -6.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4860 -0.6773 -1.1238 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4115 -0.7242 0.1020 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8113 -1.1885 -0.3076 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7403 -1.3378 0.8953 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0342 -1.6566 0.3783 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8023 -0.0503 1.7472 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5919 -0.1783 3.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9625 -1.2815 3.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4062 -0.9643 5.0907 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6340 -1.6383 5.3687 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5869 -0.6393 5.7443 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.9978 -1.1485 5.5275 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.2011 -2.0231 6.7451 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.4018 -1.2989 7.8358 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.2966 -0.3942 8.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6105 -2.2630 8.7392 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7608 -3.1250 7.9819 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4535 -0.4349 7.1573 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1948 0.6109 4.9569 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.8591 1.8855 5.4745 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6564 0.5653 5.0759 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2272 1.1641 6.3082 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7891 1.0792 3.8686 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4902 2.2154 3.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3526 1.5036 4.2858 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3748 2.7205 5.0291 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4204 1.6879 3.0703 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3727 0.4447 2.1371 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4353 0.6248 0.8845 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9146 1.8014 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9792 0.9171 1.3496 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7826 -1.2695 -4.1722 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3768 -0.8766 -5.4135 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7602 -0.3098 -5.1544 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5806 -1.5756 -5.0339 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9215 -2.5027 -6.0575 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6102 -2.4196 -7.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8786 -3.9491 -5.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5693 -2.0360 -6.2320 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5585 0.7405 -7.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4467 -0.5826 -8.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8361 1.0608 -7.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4412 1.0479 -5.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7635 -1.2913 -6.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1213 -2.4382 -4.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2527 -0.5707 -2.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7976 -1.3960 -2.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8919 1.3296 -3.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6907 2.1812 -3.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4251 0.4217 -1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0486 2.0296 -1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8385 3.0232 -1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2596 2.0428 0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9444 0.1504 -0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8381 1.6181 0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4607 2.8001 -0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4681 -1.0154 -2.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6712 0.0079 -3.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7060 3.0648 -3.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0614 2.7973 -2.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5483 2.1938 -4.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7272 -0.6269 -2.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4315 -0.5533 -4.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0283 1.0364 -5.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6377 -1.5332 -5.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8172 0.0656 -7.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5968 2.2371 -5.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6673 1.3819 -7.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8500 2.1901 -5.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3411 -1.6970 -1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9481 -0.1026 -1.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0034 -1.4903 0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2545 -0.5022 -1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7488 -2.1543 -0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3992 -2.1893 1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6492 -1.7050 1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3103 0.7072 1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8251 -2.3031 3.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6569 -1.2703 5.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7293 -0.3341 5.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1175 -1.7098 4.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7993 -3.0224 6.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2584 -2.1536 6.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8155 0.3424 8.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0456 -0.9721 9.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7003 0.1781 9.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2830 -2.8923 9.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9642 -1.7034 9.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4447 -2.6124 7.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4896 0.4478 3.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9464 1.8267 5.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6483 2.0675 6.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5289 2.7649 4.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7471 0.7416 7.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4434 1.8964 2.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6759 3.0743 3.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8939 2.5871 2.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9039 0.7417 4.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9561 2.5385 5.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4163 1.9116 3.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7199 2.5844 2.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9244 -0.3585 2.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9469 1.6754 -0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2980 1.9225 -0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8590 2.7553 0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8991 1.9468 1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7232 0.2568 2.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8174 0.3029 -4.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1214 0.2785 -6.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6474 -1.4111 -5.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4784 -1.9766 -4.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6497 -2.7591 -7.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5993 -1.3949 -7.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0822 -3.0323 -8.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8847 -4.3490 -5.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3611 -4.5880 -6.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3158 -4.0308 -4.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
54 53 1 0 0 0 0
32 33 1 0 0 0 0
49 51 1 0 0 0 0
51 53 1 0 0 0 0
49 33 1 0 0 0 0
19 18 1 0 0 0 0
19 10 1 0 0 0 0
40 44 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
47 49 1 0 0 0 0
47 35 1 0 0 0 0
65 62 1 0 0 0 0
62 61 1 0 0 0 0
61 60 1 0 0 0 0
19 21 1 0 0 0 0
35 36 1 0 0 0 0
37 36 1 6 0 0 0
37 45 1 0 0 0 0
47 45 1 0 0 0 0
10 9 1 0 0 0 0
55 56 1 6 0 0 0
9 8 1 0 0 0 0
28 98 1 1 0 0 0
8 7 1 0 0 0 0
54128 1 1 0 0 0
59 60 1 0 0 0 0
32103 1 6 0 0 0
19 20 1 6 0 0 0
51 52 1 0 0 0 0
49 50 1 6 0 0 0
10 80 1 1 0 0 0
45 46 1 0 0 0 0
14 13 1 0 0 0 0
47 48 1 1 0 0 0
21 88 1 1 0 0 0
30 31 1 0 0 0 0
21 7 1 0 0 0 0
14 15 2 0 0 0 0
13 12 2 0 0 0 0
59 65 1 6 0 0 0
17 16 2 0 0 0 0
21 22 1 0 0 0 0
7 6 1 0 0 0 0
25 23 1 0 0 0 0
23 22 1 0 0 0 0
25 6 1 0 0 0 0
16 15 1 0 0 0 0
14 57 1 0 0 0 0
15 27 1 0 0 0 0
6 5 1 0 0 0 0
5 4 1 0 0 0 0
3 25 1 0 0 0 0
3 4 1 0 0 0 0
27 28 1 0 0 0 0
55 57 1 0 0 0 0
55 28 1 0 0 0 0
17 12 1 0 0 0 0
4 58 1 0 0 0 0
58 59 1 0 0 0 0
59 2 1 0 0 0 0
2 3 1 0 0 0 0
37 38 1 0 0 0 0
3 70 1 6 0 0 0
6 74 1 6 0 0 0
38 39 1 0 0 0 0
25 26 1 6 0 0 0
55 54 1 0 0 0 0
23 24 1 0 0 0 0
28 29 1 0 0 0 0
7 75 1 6 0 0 0
29 30 1 0 0 0 0
2 1 1 0 0 0 0
30 32 1 0 0 0 0
4 71 1 6 0 0 0
54 32 1 0 0 0 0
40 42 1 1 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
17 18 1 0 0 0 0
42 43 1 0 0 0 0
12 11 1 0 0 0 0
62 63 1 6 0 0 0
11 10 1 0 0 0 0
62 64 1 0 0 0 0
37 44 1 0 0 0 0
38106 1 0 0 0 0
38107 1 0 0 0 0
39108 1 0 0 0 0
39109 1 0 0 0 0
61136 1 0 0 0 0
61137 1 0 0 0 0
60134 1 0 0 0 0
60135 1 0 0 0 0
11 81 1 0 0 0 0
11 82 1 0 0 0 0
18 83 1 0 0 0 0
18 84 1 0 0 0 0
9 78 1 0 0 0 0
9 79 1 0 0 0 0
8 76 1 0 0 0 0
8 77 1 0 0 0 0
20 85 1 0 0 0 0
20 86 1 0 0 0 0
20 87 1 0 0 0 0
27 96 1 0 0 0 0
27 97 1 0 0 0 0
57132 1 0 0 0 0
57133 1 0 0 0 0
29 99 1 0 0 0 0
29100 1 0 0 0 0
30101 1 1 0 0 0
51124 1 1 0 0 0
53126 1 0 0 0 0
53127 1 0 0 0 0
34104 1 0 0 0 0
35105 1 1 0 0 0
45116 1 6 0 0 0
56129 1 0 0 0 0
56130 1 0 0 0 0
56131 1 0 0 0 0
52125 1 0 0 0 0
50121 1 0 0 0 0
50122 1 0 0 0 0
50123 1 0 0 0 0
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46119 1 0 0 0 0
48120 1 0 0 0 0
31102 1 0 0 0 0
23 91 1 1 0 0 0
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5 72 1 0 0 0 0
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63138 1 0 0 0 0
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63140 1 0 0 0 0
64141 1 0 0 0 0
64142 1 0 0 0 0
64143 1 0 0 0 0
M END
3D MOL for NP0039208 (ritterazine C )
RDKit 3D
143155 0 0 0 0 0 0 0 0999 V2000
8.5610 0.3382 -7.5097 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3648 0.0938 -6.0169 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0314 -0.5912 -5.6796 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3738 -1.3760 -4.3995 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6141 -0.7343 -3.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0761 0.5958 -3.7942 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8574 1.1837 -3.0443 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1711 1.3817 -1.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9997 1.9905 -0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7267 1.1557 -0.9729 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5830 1.7263 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2645 1.0519 -0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7108 1.2728 0.5447 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9189 0.7061 0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1419 -0.0761 -0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1699 -0.2887 -1.7510 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0346 0.2883 -1.5137 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1198 0.0080 -2.5200 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3286 0.9873 -2.4726 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8947 2.3327 -3.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5565 0.3600 -3.2398 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2953 0.1087 -4.7365 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4984 -0.5346 -5.4342 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1851 -0.7546 -6.8082 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8102 0.2946 -5.2904 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7276 1.5925 -6.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4860 -0.6773 -1.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4115 -0.7242 0.1020 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8113 -1.1885 -0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7403 -1.3378 0.8953 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0342 -1.6566 0.3783 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8023 -0.0503 1.7472 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5919 -0.1783 3.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9625 -1.2815 3.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4062 -0.9643 5.0907 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6340 -1.6383 5.3687 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5869 -0.6393 5.7443 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.9978 -1.1485 5.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2011 -2.0231 6.7451 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4018 -1.2989 7.8358 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.2966 -0.3942 8.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6105 -2.2630 8.7392 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7608 -3.1250 7.9819 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4535 -0.4349 7.1573 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1948 0.6109 4.9569 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.8591 1.8855 5.4745 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6564 0.5653 5.0759 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2272 1.1641 6.3082 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7891 1.0792 3.8686 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4902 2.2154 3.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3526 1.5036 4.2858 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3748 2.7205 5.0291 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4204 1.6879 3.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3727 0.4447 2.1371 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4353 0.6248 0.8845 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9146 1.8014 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9792 0.9171 1.3496 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7826 -1.2695 -4.1722 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3768 -0.8766 -5.4135 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7602 -0.3098 -5.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5806 -1.5756 -5.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9215 -2.5027 -6.0575 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6102 -2.4196 -7.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8786 -3.9491 -5.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5693 -2.0360 -6.2320 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5585 0.7405 -7.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4467 -0.5826 -8.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8361 1.0608 -7.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4412 1.0479 -5.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7635 -1.2913 -6.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1213 -2.4382 -4.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2527 -0.5707 -2.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7976 -1.3960 -2.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8919 1.3296 -3.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6907 2.1812 -3.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4251 0.4217 -1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0486 2.0296 -1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8385 3.0232 -1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2596 2.0428 0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9444 0.1504 -0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8381 1.6181 0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4607 2.8001 -0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4681 -1.0154 -2.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6712 0.0079 -3.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7060 3.0648 -3.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0614 2.7973 -2.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5483 2.1938 -4.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7272 -0.6269 -2.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4315 -0.5533 -4.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0283 1.0364 -5.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6377 -1.5332 -5.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8172 0.0656 -7.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5968 2.2371 -5.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6673 1.3819 -7.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3411 -1.6970 -1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0034 -1.4903 0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2545 -0.5022 -1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7488 -2.1543 -0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3992 -2.1893 1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6492 -1.7050 1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3103 0.7072 1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8251 -2.3031 3.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6569 -1.2703 5.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7293 -0.3341 5.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1175 -1.7098 4.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7993 -3.0224 6.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2584 -2.1536 6.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8155 0.3424 8.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0456 -0.9721 9.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7003 0.1781 9.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.9464 1.8267 5.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4163 1.9116 3.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7199 2.5844 2.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9244 -0.3585 2.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9469 1.6754 -0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2980 1.9225 -0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8590 2.7553 0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7232 0.2568 2.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8174 0.3029 -4.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1214 0.2785 -6.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6474 -1.4111 -5.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.6497 -2.7591 -7.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5993 -1.3949 -7.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0822 -3.0323 -8.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8847 -4.3490 -5.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3611 -4.5880 -6.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3158 -4.0308 -4.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
54 53 1 0
32 33 1 0
49 51 1 0
51 53 1 0
49 33 1 0
19 18 1 0
19 10 1 0
40 44 1 0
33 34 2 0
34 35 1 0
47 49 1 0
47 35 1 0
65 62 1 0
62 61 1 0
61 60 1 0
19 21 1 0
35 36 1 0
37 36 1 6
37 45 1 0
47 45 1 0
10 9 1 0
55 56 1 6
9 8 1 0
28 98 1 1
8 7 1 0
54128 1 1
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19 20 1 6
51 52 1 0
49 50 1 6
10 80 1 1
45 46 1 0
14 13 1 0
47 48 1 1
21 88 1 1
30 31 1 0
21 7 1 0
14 15 2 0
13 12 2 0
59 65 1 6
17 16 2 0
21 22 1 0
7 6 1 0
25 23 1 0
23 22 1 0
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15 27 1 0
6 5 1 0
5 4 1 0
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27 28 1 0
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17 12 1 0
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2 1 1 0
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39 40 1 0
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17 18 1 0
42 43 1 0
12 11 1 0
62 63 1 6
11 10 1 0
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61136 1 0
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56129 1 0
56130 1 0
56131 1 0
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50121 1 0
50122 1 0
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41112 1 0
43115 1 0
63138 1 0
63139 1 0
63140 1 0
64141 1 0
64142 1 0
64143 1 0
M END
3D SDF for NP0039208 (ritterazine C )
Mrv1652306202123423D
143155 0 0 0 0 999 V2000
8.5610 0.3382 -7.5097 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3648 0.0938 -6.0169 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0314 -0.5912 -5.6796 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3738 -1.3760 -4.3995 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6141 -0.7343 -3.2400 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0761 0.5958 -3.7942 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8574 1.1837 -3.0443 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1711 1.3817 -1.5531 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9997 1.9905 -0.7911 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7267 1.1557 -0.9729 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5830 1.7263 -0.1207 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2645 1.0519 -0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7108 1.2728 0.5447 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9189 0.7061 0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1419 -0.0761 -0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1699 -0.2887 -1.7510 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0346 0.2883 -1.5137 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1198 0.0080 -2.5200 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3286 0.9873 -2.4726 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8947 2.3327 -3.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5565 0.3600 -3.2398 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2953 0.1087 -4.7365 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4984 -0.5346 -5.4342 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1851 -0.7546 -6.8082 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8102 0.2946 -5.2904 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7276 1.5925 -6.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4860 -0.6773 -1.1238 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4115 -0.7242 0.1020 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8113 -1.1885 -0.3076 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7403 -1.3378 0.8953 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0342 -1.6566 0.3783 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8023 -0.0503 1.7472 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5919 -0.1783 3.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9625 -1.2815 3.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4062 -0.9643 5.0907 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6340 -1.6383 5.3687 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5869 -0.6393 5.7443 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.9978 -1.1485 5.5275 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.2011 -2.0231 6.7451 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.4018 -1.2989 7.8358 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.2966 -0.3942 8.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6105 -2.2630 8.7392 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7608 -3.1250 7.9819 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4535 -0.4349 7.1573 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1948 0.6109 4.9569 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.8591 1.8855 5.4745 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6564 0.5653 5.0759 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2272 1.1641 6.3082 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7891 1.0792 3.8686 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4902 2.2154 3.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3526 1.5036 4.2858 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3748 2.7205 5.0291 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4204 1.6879 3.0703 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3727 0.4447 2.1371 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4353 0.6248 0.8845 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9146 1.8014 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9792 0.9171 1.3496 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7826 -1.2695 -4.1722 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3768 -0.8766 -5.4135 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7602 -0.3098 -5.1544 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5806 -1.5756 -5.0339 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9215 -2.5027 -6.0575 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6102 -2.4196 -7.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8786 -3.9491 -5.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5693 -2.0360 -6.2320 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5585 0.7405 -7.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4467 -0.5826 -8.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8361 1.0608 -7.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4412 1.0479 -5.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7635 -1.2913 -6.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1213 -2.4382 -4.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2527 -0.5707 -2.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7976 -1.3960 -2.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8919 1.3296 -3.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6907 2.1812 -3.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4251 0.4217 -1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0486 2.0296 -1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8385 3.0232 -1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2596 2.0428 0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9444 0.1504 -0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8381 1.6181 0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4607 2.8001 -0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4681 -1.0154 -2.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6712 0.0079 -3.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7060 3.0648 -3.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0614 2.7973 -2.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5483 2.1938 -4.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7272 -0.6269 -2.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4315 -0.5533 -4.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0283 1.0364 -5.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6377 -1.5332 -5.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8172 0.0656 -7.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5968 2.2371 -5.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6673 1.3819 -7.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8500 2.1901 -5.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3411 -1.6970 -1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9481 -0.1026 -1.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0034 -1.4903 0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2545 -0.5022 -1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7488 -2.1543 -0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3992 -2.1893 1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6492 -1.7050 1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3103 0.7072 1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8251 -2.3031 3.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6569 -1.2703 5.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7293 -0.3341 5.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1175 -1.7098 4.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7993 -3.0224 6.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2584 -2.1536 6.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8155 0.3424 8.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0456 -0.9721 9.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7003 0.1781 9.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2830 -2.8923 9.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9642 -1.7034 9.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4447 -2.6124 7.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4896 0.4478 3.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9464 1.8267 5.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6483 2.0675 6.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5289 2.7649 4.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7471 0.7416 7.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4434 1.8964 2.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6759 3.0743 3.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8939 2.5871 2.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9039 0.7417 4.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9561 2.5385 5.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4163 1.9116 3.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7199 2.5844 2.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9244 -0.3585 2.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9469 1.6754 -0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2980 1.9225 -0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8590 2.7553 0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8991 1.9468 1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7232 0.2568 2.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8174 0.3029 -4.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1214 0.2785 -6.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6474 -1.4111 -5.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4784 -1.9766 -4.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6497 -2.7591 -7.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5993 -1.3949 -7.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0822 -3.0323 -8.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8847 -4.3490 -5.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3611 -4.5880 -6.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3158 -4.0308 -4.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
54 53 1 0 0 0 0
32 33 1 0 0 0 0
49 51 1 0 0 0 0
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19 18 1 0 0 0 0
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33 34 2 0 0 0 0
34 35 1 0 0 0 0
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65 62 1 0 0 0 0
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54128 1 1 0 0 0
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32103 1 6 0 0 0
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21 7 1 0 0 0 0
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59 65 1 6 0 0 0
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35105 1 1 0 0 0
45116 1 6 0 0 0
56129 1 0 0 0 0
56130 1 0 0 0 0
56131 1 0 0 0 0
52125 1 0 0 0 0
50121 1 0 0 0 0
50122 1 0 0 0 0
50123 1 0 0 0 0
46117 1 0 0 0 0
46118 1 0 0 0 0
46119 1 0 0 0 0
48120 1 0 0 0 0
31102 1 0 0 0 0
23 91 1 1 0 0 0
22 89 1 0 0 0 0
22 90 1 0 0 0 0
5 72 1 0 0 0 0
5 73 1 0 0 0 0
2 69 1 1 0 0 0
26 93 1 0 0 0 0
26 94 1 0 0 0 0
26 95 1 0 0 0 0
24 92 1 0 0 0 0
1 66 1 0 0 0 0
1 67 1 0 0 0 0
1 68 1 0 0 0 0
42113 1 0 0 0 0
42114 1 0 0 0 0
41110 1 0 0 0 0
41111 1 0 0 0 0
41112 1 0 0 0 0
43115 1 0 0 0 0
63138 1 0 0 0 0
63139 1 0 0 0 0
63140 1 0 0 0 0
64141 1 0 0 0 0
64142 1 0 0 0 0
64143 1 0 0 0 0
M END
> <DATABASE_ID>
NP0039208
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]1(O[C@@]2(O[C@@]3([H])C([H])=C4[C@]5([H])[C@@]([H])(O[H])C([H])([H])[C@@]6([H])C([H])([H])C7=C(N=C8C(=N7)C([H])([H])[C@@]7(C([H])([H])[H])[C@]([H])(C8([H])[H])C([H])([H])C([H])([H])[C@@]8([H])[C@@]9([H])C([H])([H])[C@]%10([H])O[C@@]%11(OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C%11([H])[H])[C@@]([H])(C([H])([H])[H])[C@]%10([H])[C@@]9(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]78[H])C([H])([H])[C@]6(C([H])([H])[H])[C@@]5([H])C([H])([H])[C@@]([H])(O[H])[C@]4(C([H])([H])[H])[C@@]3(O[H])[C@]2([H])C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C54H78N2O9/c1-26-45-40(62-52(26)14-12-46(3,4)64-52)19-32-30-11-10-28-16-35-37(23-48(28,6)31(30)20-41(59)50(32,45)8)56-36-17-29-18-39(58)44-33(49(29,7)24-38(36)55-35)21-42(60)51(9)34(44)22-43-54(51,61)27(2)53(63-43)15-13-47(5,25-57)65-53/h22,26-33,39-45,57-61H,10-21,23-25H2,1-9H3/t26-,27+,28-,29+,30+,31-,32+,33-,39-,40-,41+,42+,43-,44+,45-,47-,48-,49-,50+,51+,52-,53-,54+/m0/s1
> <INCHI_KEY>
WYFPLVWQFAJCKF-JIOJAGSASA-N
> <FORMULA>
C54H78N2O9
> <MOLECULAR_WEIGHT>
899.223
> <EXACT_MASS>
898.5707321
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
143
> <JCHEM_AVERAGE_POLARIZABILITY>
107.13624663338595
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,5S,5'S,6'S,8'R,9'R,10'S,11'S,14'S,17'R,18'S,20'R,26'S,27'S,29'R,30'S,31'R,32'S,33'S,35'S,37'R,38'R,41'S)-5-(hydroxymethyl)-5,5',5'',5'',9',11',26',30',32'-nonamethyldispiro[oxolane-2,12'-[13,34]dioxa-[2,23]diazundecacyclo[22.18.0.0^{3,22}.0^{5,20}.0^{6,17}.0^{9,16}.0^{10,14}.0^{26,41}.0^{27,38}.0^{30,37}.0^{31,35}]dotetracontane-33',2''-oxolane]-1',3'(22'),15',23'-tetraene-8',10',18',29'-tetrol
> <ALOGPS_LOGP>
4.54
> <JCHEM_LOGP>
4.086348225666667
> <ALOGPS_LOGS>
-5.66
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.021900975017235
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.89298314961929
> <JCHEM_PKA_STRONGEST_BASIC>
1.5229322546322397
> <JCHEM_POLAR_SURFACE_AREA>
163.85
> <JCHEM_REFRACTIVITY>
243.06250000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.97e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,5'S,6'S,8'R,9'R,10'S,11'S,14'S,17'R,18'S,20'R,26'S,27'S,29'R,30'S,31'R,32'S,33'S,35'S,37'R,38'R,41'S)-5-(hydroxymethyl)-5,5',5'',5'',9',11',26',30',32'-nonamethyldispiro[oxolane-2,12'-[13,34]dioxa-[2,23]diazundecacyclo[22.18.0.0^{3,22}.0^{5,20}.0^{6,17}.0^{9,16}.0^{10,14}.0^{26,41}.0^{27,38}.0^{30,37}.0^{31,35}]dotetracontane-33',2''-oxolane]-1',3'(22'),15',23'-tetraene-8',10',18',29'-tetrol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0039208 (ritterazine C )
RDKit 3D
143155 0 0 0 0 0 0 0 0999 V2000
8.5610 0.3382 -7.5097 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3648 0.0938 -6.0169 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0314 -0.5912 -5.6796 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3738 -1.3760 -4.3995 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6141 -0.7343 -3.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0761 0.5958 -3.7942 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8574 1.1837 -3.0443 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1711 1.3817 -1.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9997 1.9905 -0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7267 1.1557 -0.9729 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5830 1.7263 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2645 1.0519 -0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7108 1.2728 0.5447 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9189 0.7061 0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1419 -0.0761 -0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1699 -0.2887 -1.7510 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0346 0.2883 -1.5137 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1198 0.0080 -2.5200 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3286 0.9873 -2.4726 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8947 2.3327 -3.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5565 0.3600 -3.2398 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2953 0.1087 -4.7365 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4984 -0.5346 -5.4342 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1851 -0.7546 -6.8082 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8102 0.2946 -5.2904 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7276 1.5925 -6.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.4062 -0.9643 5.0907 C 0 0 2 0 0 0 0 0 0 0 0 0
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-10.5869 -0.6393 5.7443 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.9978 -1.1485 5.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.6105 -2.2630 8.7392 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7608 -3.1250 7.9819 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4535 -0.4349 7.1573 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1948 0.6109 4.9569 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.8591 1.8855 5.4745 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6564 0.5653 5.0759 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2272 1.1641 6.3082 O 0 0 0 0 0 0 0 0 0 0 0 0
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-8.4902 2.2154 3.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3526 1.5036 4.2858 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3748 2.7205 5.0291 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4204 1.6879 3.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3727 0.4447 2.1371 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.9792 0.9171 1.3496 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.3768 -0.8766 -5.4135 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7602 -0.3098 -5.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5806 -1.5756 -5.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9215 -2.5027 -6.0575 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6102 -2.4196 -7.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8786 -3.9491 -5.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5693 -2.0360 -6.2320 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5585 0.7405 -7.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4467 -0.5826 -8.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8361 1.0608 -7.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4412 1.0479 -5.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7635 -1.2913 -6.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1213 -2.4382 -4.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2527 -0.5707 -2.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7976 -1.3960 -2.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8919 1.3296 -3.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6907 2.1812 -3.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4251 0.4217 -1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0486 2.0296 -1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8385 3.0232 -1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2596 2.0428 0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9444 0.1504 -0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8381 1.6181 0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4607 2.8001 -0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4681 -1.0154 -2.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6712 0.0079 -3.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7060 3.0648 -3.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0614 2.7973 -2.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5483 2.1938 -4.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7272 -0.6269 -2.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4315 -0.5533 -4.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0283 1.0364 -5.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6377 -1.5332 -5.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8172 0.0656 -7.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5968 2.2371 -5.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6673 1.3819 -7.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8500 2.1901 -5.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3411 -1.6970 -1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9481 -0.1026 -1.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0034 -1.4903 0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2545 -0.5022 -1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7488 -2.1543 -0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3992 -2.1893 1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6492 -1.7050 1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3103 0.7072 1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8251 -2.3031 3.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6569 -1.2703 5.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7293 -0.3341 5.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1175 -1.7098 4.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7993 -3.0224 6.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2584 -2.1536 6.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8155 0.3424 8.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0456 -0.9721 9.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7003 0.1781 9.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2830 -2.8923 9.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9642 -1.7034 9.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4447 -2.6124 7.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4896 0.4478 3.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.7471 0.7416 7.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4434 1.8964 2.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6759 3.0743 3.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.9039 0.7417 4.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9561 2.5385 5.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4163 1.9116 3.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7199 2.5844 2.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2980 1.9225 -0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8590 2.7553 0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8991 1.9468 1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7232 0.2568 2.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8174 0.3029 -4.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1214 0.2785 -6.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6474 -1.4111 -5.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4784 -1.9766 -4.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6497 -2.7591 -7.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5993 -1.3949 -7.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0822 -3.0323 -8.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8847 -4.3490 -5.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3611 -4.5880 -6.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3158 -4.0308 -4.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
54 53 1 0
32 33 1 0
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51 53 1 0
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33 34 2 0
34 35 1 0
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65 62 1 0
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59 65 1 6
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41112 1 0
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63138 1 0
63139 1 0
63140 1 0
64141 1 0
64142 1 0
64143 1 0
M END
PDB for NP0039208 (ritterazine C )HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 8.561 0.338 -7.510 0.00 0.00 C+0 HETATM 2 C UNK 0 8.365 0.094 -6.017 0.00 0.00 C+0 HETATM 3 C UNK 0 7.031 -0.591 -5.680 0.00 0.00 C+0 HETATM 4 C UNK 0 7.374 -1.376 -4.399 0.00 0.00 C+0 HETATM 5 C UNK 0 6.614 -0.734 -3.240 0.00 0.00 C+0 HETATM 6 C UNK 0 6.076 0.596 -3.794 0.00 0.00 C+0 HETATM 7 C UNK 0 4.857 1.184 -3.044 0.00 0.00 C+0 HETATM 8 C UNK 0 5.171 1.382 -1.553 0.00 0.00 C+0 HETATM 9 C UNK 0 4.000 1.990 -0.791 0.00 0.00 C+0 HETATM 10 C UNK 0 2.727 1.156 -0.973 0.00 0.00 C+0 HETATM 11 C UNK 0 1.583 1.726 -0.121 0.00 0.00 C+0 HETATM 12 C UNK 0 0.265 1.052 -0.372 0.00 0.00 C+0 HETATM 13 N UNK 0 -0.711 1.273 0.545 0.00 0.00 N+0 HETATM 14 C UNK 0 -1.919 0.706 0.301 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.142 -0.076 -0.829 0.00 0.00 C+0 HETATM 16 N UNK 0 -1.170 -0.289 -1.751 0.00 0.00 N+0 HETATM 17 C UNK 0 0.035 0.288 -1.514 0.00 0.00 C+0 HETATM 18 C UNK 0 1.120 0.008 -2.520 0.00 0.00 C+0 HETATM 19 C UNK 0 2.329 0.987 -2.473 0.00 0.00 C+0 HETATM 20 C UNK 0 1.895 2.333 -3.111 0.00 0.00 C+0 HETATM 21 C UNK 0 3.557 0.360 -3.240 0.00 0.00 C+0 HETATM 22 C UNK 0 3.295 0.109 -4.737 0.00 0.00 C+0 HETATM 23 C UNK 0 4.498 -0.535 -5.434 0.00 0.00 C+0 HETATM 24 O UNK 0 4.185 -0.755 -6.808 0.00 0.00 O+0 HETATM 25 C UNK 0 5.810 0.295 -5.290 0.00 0.00 C+0 HETATM 26 C UNK 0 5.728 1.593 -6.114 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.486 -0.677 -1.124 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.412 -0.724 0.102 0.00 0.00 C+0 HETATM 29 C UNK 0 -5.811 -1.188 -0.308 0.00 0.00 C+0 HETATM 30 C UNK 0 -6.740 -1.338 0.895 0.00 0.00 C+0 HETATM 31 O UNK 0 -8.034 -1.657 0.378 0.00 0.00 O+0 HETATM 32 C UNK 0 -6.802 -0.050 1.747 0.00 0.00 C+0 HETATM 33 C UNK 0 -7.592 -0.178 3.034 0.00 0.00 C+0 HETATM 34 C UNK 0 -7.963 -1.282 3.702 0.00 0.00 C+0 HETATM 35 C UNK 0 -8.406 -0.964 5.091 0.00 0.00 C+0 HETATM 36 O UNK 0 -9.634 -1.638 5.369 0.00 0.00 O+0 HETATM 37 C UNK 0 -10.587 -0.639 5.744 0.00 0.00 C+0 HETATM 38 C UNK 0 -11.998 -1.149 5.527 0.00 0.00 C+0 HETATM 39 C UNK 0 -12.201 -2.023 6.745 0.00 0.00 C+0 HETATM 40 C UNK 0 -11.402 -1.299 7.836 0.00 0.00 C+0 HETATM 41 C UNK 0 -12.297 -0.394 8.684 0.00 0.00 C+0 HETATM 42 C UNK 0 -10.611 -2.263 8.739 0.00 0.00 C+0 HETATM 43 O UNK 0 -9.761 -3.125 7.982 0.00 0.00 O+0 HETATM 44 O UNK 0 -10.454 -0.435 7.157 0.00 0.00 O+0 HETATM 45 C UNK 0 -10.195 0.611 4.957 0.00 0.00 C+0 HETATM 46 C UNK 0 -10.859 1.886 5.474 0.00 0.00 C+0 HETATM 47 C UNK 0 -8.656 0.565 5.076 0.00 0.00 C+0 HETATM 48 O UNK 0 -8.227 1.164 6.308 0.00 0.00 O+0 HETATM 49 C UNK 0 -7.789 1.079 3.869 0.00 0.00 C+0 HETATM 50 C UNK 0 -8.490 2.215 3.099 0.00 0.00 C+0 HETATM 51 C UNK 0 -6.353 1.504 4.286 0.00 0.00 C+0 HETATM 52 O UNK 0 -6.375 2.720 5.029 0.00 0.00 O+0 HETATM 53 C UNK 0 -5.420 1.688 3.070 0.00 0.00 C+0 HETATM 54 C UNK 0 -5.373 0.445 2.137 0.00 0.00 C+0 HETATM 55 C UNK 0 -4.435 0.625 0.885 0.00 0.00 C+0 HETATM 56 C UNK 0 -4.915 1.801 -0.004 0.00 0.00 C+0 HETATM 57 C UNK 0 -2.979 0.917 1.350 0.00 0.00 C+0 HETATM 58 O UNK 0 8.783 -1.270 -4.172 0.00 0.00 O+0 HETATM 59 C UNK 0 9.377 -0.877 -5.414 0.00 0.00 C+0 HETATM 60 C UNK 0 10.760 -0.310 -5.154 0.00 0.00 C+0 HETATM 61 C UNK 0 11.581 -1.576 -5.034 0.00 0.00 C+0 HETATM 62 C UNK 0 10.922 -2.503 -6.058 0.00 0.00 C+0 HETATM 63 C UNK 0 11.610 -2.420 -7.421 0.00 0.00 C+0 HETATM 64 C UNK 0 10.879 -3.949 -5.573 0.00 0.00 C+0 HETATM 65 O UNK 0 9.569 -2.036 -6.232 0.00 0.00 O+0 HETATM 66 H UNK 0 9.559 0.741 -7.712 0.00 0.00 H+0 HETATM 67 H UNK 0 8.447 -0.583 -8.091 0.00 0.00 H+0 HETATM 68 H UNK 0 7.836 1.061 -7.893 0.00 0.00 H+0 HETATM 69 H UNK 0 8.441 1.048 -5.482 0.00 0.00 H+0 HETATM 70 H UNK 0 6.763 -1.291 -6.481 0.00 0.00 H+0 HETATM 71 H UNK 0 7.121 -2.438 -4.491 0.00 0.00 H+0 HETATM 72 H UNK 0 7.253 -0.571 -2.365 0.00 0.00 H+0 HETATM 73 H UNK 0 5.798 -1.396 -2.935 0.00 0.00 H+0 HETATM 74 H UNK 0 6.892 1.330 -3.718 0.00 0.00 H+0 HETATM 75 H UNK 0 4.691 2.181 -3.471 0.00 0.00 H+0 HETATM 76 H UNK 0 5.425 0.422 -1.088 0.00 0.00 H+0 HETATM 77 H UNK 0 6.049 2.030 -1.440 0.00 0.00 H+0 HETATM 78 H UNK 0 3.838 3.023 -1.121 0.00 0.00 H+0 HETATM 79 H UNK 0 4.260 2.043 0.273 0.00 0.00 H+0 HETATM 80 H UNK 0 2.944 0.150 -0.578 0.00 0.00 H+0 HETATM 81 H UNK 0 1.838 1.618 0.941 0.00 0.00 H+0 HETATM 82 H UNK 0 1.461 2.800 -0.307 0.00 0.00 H+0 HETATM 83 H UNK 0 1.468 -1.015 -2.328 0.00 0.00 H+0 HETATM 84 H UNK 0 0.671 0.008 -3.521 0.00 0.00 H+0 HETATM 85 H UNK 0 2.706 3.065 -3.134 0.00 0.00 H+0 HETATM 86 H UNK 0 1.061 2.797 -2.575 0.00 0.00 H+0 HETATM 87 H UNK 0 1.548 2.194 -4.140 0.00 0.00 H+0 HETATM 88 H UNK 0 3.727 -0.627 -2.786 0.00 0.00 H+0 HETATM 89 H UNK 0 2.432 -0.553 -4.869 0.00 0.00 H+0 HETATM 90 H UNK 0 3.028 1.036 -5.253 0.00 0.00 H+0 HETATM 91 H UNK 0 4.638 -1.533 -5.004 0.00 0.00 H+0 HETATM 92 H UNK 0 3.817 0.066 -7.178 0.00 0.00 H+0 HETATM 93 H UNK 0 6.597 2.237 -5.949 0.00 0.00 H+0 HETATM 94 H UNK 0 5.667 1.382 -7.186 0.00 0.00 H+0 HETATM 95 H UNK 0 4.850 2.190 -5.849 0.00 0.00 H+0 HETATM 96 H UNK 0 -3.341 -1.697 -1.503 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.948 -0.103 -1.936 0.00 0.00 H+0 HETATM 98 H UNK 0 -4.003 -1.490 0.780 0.00 0.00 H+0 HETATM 99 H UNK 0 -6.255 -0.502 -1.040 0.00 0.00 H+0 HETATM 100 H UNK 0 -5.749 -2.154 -0.827 0.00 0.00 H+0 HETATM 101 H UNK 0 -6.399 -2.189 1.496 0.00 0.00 H+0 HETATM 102 H UNK 0 -8.649 -1.705 1.130 0.00 0.00 H+0 HETATM 103 H UNK 0 -7.310 0.707 1.138 0.00 0.00 H+0 HETATM 104 H UNK 0 -7.825 -2.303 3.375 0.00 0.00 H+0 HETATM 105 H UNK 0 -7.657 -1.270 5.829 0.00 0.00 H+0 HETATM 106 H UNK 0 -12.729 -0.334 5.546 0.00 0.00 H+0 HETATM 107 H UNK 0 -12.117 -1.710 4.596 0.00 0.00 H+0 HETATM 108 H UNK 0 -11.799 -3.022 6.541 0.00 0.00 H+0 HETATM 109 H UNK 0 -13.258 -2.154 6.997 0.00 0.00 H+0 HETATM 110 H UNK 0 -12.816 0.342 8.060 0.00 0.00 H+0 HETATM 111 H UNK 0 -13.046 -0.972 9.235 0.00 0.00 H+0 HETATM 112 H UNK 0 -11.700 0.178 9.404 0.00 0.00 H+0 HETATM 113 H UNK 0 -11.283 -2.892 9.331 0.00 0.00 H+0 HETATM 114 H UNK 0 -9.964 -1.703 9.424 0.00 0.00 H+0 HETATM 115 H UNK 0 -9.445 -2.612 7.212 0.00 0.00 H+0 HETATM 116 H UNK 0 -10.490 0.448 3.912 0.00 0.00 H+0 HETATM 117 H UNK 0 -11.946 1.827 5.363 0.00 0.00 H+0 HETATM 118 H UNK 0 -10.648 2.067 6.533 0.00 0.00 H+0 HETATM 119 H UNK 0 -10.529 2.765 4.918 0.00 0.00 H+0 HETATM 120 H UNK 0 -8.747 0.742 7.026 0.00 0.00 H+0 HETATM 121 H UNK 0 -9.443 1.896 2.667 0.00 0.00 H+0 HETATM 122 H UNK 0 -8.676 3.074 3.751 0.00 0.00 H+0 HETATM 123 H UNK 0 -7.894 2.587 2.260 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.904 0.742 4.938 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.956 2.539 5.799 0.00 0.00 H+0 HETATM 126 H UNK 0 -4.416 1.912 3.451 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.720 2.584 2.519 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.924 -0.359 2.745 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.947 1.675 -0.341 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.298 1.923 -0.900 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.859 2.755 0.530 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.899 1.947 1.719 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.723 0.257 2.189 0.00 0.00 H+0 HETATM 134 H UNK 0 10.817 0.303 -4.250 0.00 0.00 H+0 HETATM 135 H UNK 0 11.121 0.279 -6.005 0.00 0.00 H+0 HETATM 136 H UNK 0 12.647 -1.411 -5.214 0.00 0.00 H+0 HETATM 137 H UNK 0 11.478 -1.977 -4.018 0.00 0.00 H+0 HETATM 138 H UNK 0 12.650 -2.759 -7.368 0.00 0.00 H+0 HETATM 139 H UNK 0 11.599 -1.395 -7.809 0.00 0.00 H+0 HETATM 140 H UNK 0 11.082 -3.032 -8.161 0.00 0.00 H+0 HETATM 141 H UNK 0 11.885 -4.349 -5.412 0.00 0.00 H+0 HETATM 142 H UNK 0 10.361 -4.588 -6.298 0.00 0.00 H+0 HETATM 143 H UNK 0 10.316 -4.031 -4.637 0.00 0.00 H+0 CONECT 1 2 66 67 68 CONECT 2 59 3 1 69 CONECT 3 25 4 2 70 CONECT 4 5 3 58 71 CONECT 5 6 4 72 73 CONECT 6 7 25 5 74 CONECT 7 8 21 6 75 CONECT 8 9 7 76 77 CONECT 9 10 8 78 79 CONECT 10 19 9 80 11 CONECT 11 12 10 81 82 CONECT 12 13 17 11 CONECT 13 14 12 CONECT 14 13 15 57 CONECT 15 14 16 27 CONECT 16 17 15 CONECT 17 16 12 18 CONECT 18 19 17 83 84 CONECT 19 18 10 21 20 CONECT 20 19 85 86 87 CONECT 21 19 88 7 22 CONECT 22 21 23 89 90 CONECT 23 25 22 24 91 CONECT 24 23 92 CONECT 25 23 6 3 26 CONECT 26 25 93 94 95 CONECT 27 15 28 96 97 CONECT 28 98 27 55 29 CONECT 29 28 30 99 100 CONECT 30 31 29 32 101 CONECT 31 30 102 CONECT 32 33 103 30 54 CONECT 33 32 49 34 CONECT 34 33 35 104 CONECT 35 34 47 36 105 CONECT 36 35 37 CONECT 37 36 45 38 44 CONECT 38 37 39 106 107 CONECT 39 38 40 108 109 CONECT 40 44 42 39 41 CONECT 41 40 110 111 112 CONECT 42 40 43 113 114 CONECT 43 42 115 CONECT 44 40 37 CONECT 45 37 47 46 116 CONECT 46 45 117 118 119 CONECT 47 49 35 45 48 CONECT 48 47 120 CONECT 49 51 33 47 50 CONECT 50 49 121 122 123 CONECT 51 49 53 52 124 CONECT 52 51 125 CONECT 53 54 51 126 127 CONECT 54 53 128 55 32 CONECT 55 56 57 28 54 CONECT 56 55 129 130 131 CONECT 57 14 55 132 133 CONECT 58 4 59 CONECT 59 60 65 58 2 CONECT 60 61 59 134 135 CONECT 61 62 60 136 137 CONECT 62 65 61 63 64 CONECT 63 62 138 139 140 CONECT 64 62 141 142 143 CONECT 65 62 59 CONECT 66 1 CONECT 67 1 CONECT 68 1 CONECT 69 2 CONECT 70 3 CONECT 71 4 CONECT 72 5 CONECT 73 5 CONECT 74 6 CONECT 75 7 CONECT 76 8 CONECT 77 8 CONECT 78 9 CONECT 79 9 CONECT 80 10 CONECT 81 11 CONECT 82 11 CONECT 83 18 CONECT 84 18 CONECT 85 20 CONECT 86 20 CONECT 87 20 CONECT 88 21 CONECT 89 22 CONECT 90 22 CONECT 91 23 CONECT 92 24 CONECT 93 26 CONECT 94 26 CONECT 95 26 CONECT 96 27 CONECT 97 27 CONECT 98 28 CONECT 99 29 CONECT 100 29 CONECT 101 30 CONECT 102 31 CONECT 103 32 CONECT 104 34 CONECT 105 35 CONECT 106 38 CONECT 107 38 CONECT 108 39 CONECT 109 39 CONECT 110 41 CONECT 111 41 CONECT 112 41 CONECT 113 42 CONECT 114 42 CONECT 115 43 CONECT 116 45 CONECT 117 46 CONECT 118 46 CONECT 119 46 CONECT 120 48 CONECT 121 50 CONECT 122 50 CONECT 123 50 CONECT 124 51 CONECT 125 52 CONECT 126 53 CONECT 127 53 CONECT 128 54 CONECT 129 56 CONECT 130 56 CONECT 131 56 CONECT 132 57 CONECT 133 57 CONECT 134 60 CONECT 135 60 CONECT 136 61 CONECT 137 61 CONECT 138 63 CONECT 139 63 CONECT 140 63 CONECT 141 64 CONECT 142 64 CONECT 143 64 MASTER 0 0 0 0 0 0 0 0 143 0 310 0 END SMILES for NP0039208 (ritterazine C )[H]OC([H])([H])[C@]1(O[C@@]2(O[C@@]3([H])C([H])=C4[C@]5([H])[C@@]([H])(O[H])C([H])([H])[C@@]6([H])C([H])([H])C7=C(N=C8C(=N7)C([H])([H])[C@@]7(C([H])([H])[H])[C@]([H])(C8([H])[H])C([H])([H])C([H])([H])[C@@]8([H])[C@@]9([H])C([H])([H])[C@]%10([H])O[C@@]%11(OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C%11([H])[H])[C@@]([H])(C([H])([H])[H])[C@]%10([H])[C@@]9(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]78[H])C([H])([H])[C@]6(C([H])([H])[H])[C@@]5([H])C([H])([H])[C@@]([H])(O[H])[C@]4(C([H])([H])[H])[C@@]3(O[H])[C@]2([H])C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])[H] INCHI for NP0039208 (ritterazine C )InChI=1S/C54H78N2O9/c1-26-45-40(62-52(26)14-12-46(3,4)64-52)19-32-30-11-10-28-16-35-37(23-48(28,6)31(30)20-41(59)50(32,45)8)56-36-17-29-18-39(58)44-33(49(29,7)24-38(36)55-35)21-42(60)51(9)34(44)22-43-54(51,61)27(2)53(63-43)15-13-47(5,25-57)65-53/h22,26-33,39-45,57-61H,10-21,23-25H2,1-9H3/t26-,27+,28-,29+,30+,31-,32+,33-,39-,40-,41+,42+,43-,44+,45-,47-,48-,49-,50+,51+,52-,53-,54+/m0/s1 3D Structure for NP0039208 (ritterazine C ) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C54H78N2O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 899.2230 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 898.57073 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,5S,5'S,6'S,8'R,9'R,10'S,11'S,14'S,17'R,18'S,20'R,26'S,27'S,29'R,30'S,31'R,32'S,33'S,35'S,37'R,38'R,41'S)-5-(hydroxymethyl)-5,5',5'',5'',9',11',26',30',32'-nonamethyldispiro[oxolane-2,12'-[13,34]dioxa-[2,23]diazundecacyclo[22.18.0.0^{3,22}.0^{5,20}.0^{6,17}.0^{9,16}.0^{10,14}.0^{26,41}.0^{27,38}.0^{30,37}.0^{31,35}]dotetracontane-33',2''-oxolane]-1',3'(22'),15',23'-tetraene-8',10',18',29'-tetrol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,5S,5'S,6'S,8'R,9'R,10'S,11'S,14'S,17'R,18'S,20'R,26'S,27'S,29'R,30'S,31'R,32'S,33'S,35'S,37'R,38'R,41'S)-5-(hydroxymethyl)-5,5',5'',5'',9',11',26',30',32'-nonamethyldispiro[oxolane-2,12'-[13,34]dioxa-[2,23]diazundecacyclo[22.18.0.0^{3,22}.0^{5,20}.0^{6,17}.0^{9,16}.0^{10,14}.0^{26,41}.0^{27,38}.0^{30,37}.0^{31,35}]dotetracontane-33',2''-oxolane]-1',3'(22'),15',23'-tetraene-8',10',18',29'-tetrol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@]1(O[C@@]2(O[C@@]3([H])C([H])=C4[C@]5([H])[C@@]([H])(O[H])C([H])([H])[C@@]6([H])C([H])([H])C7=C(N=C8C(=N7)C([H])([H])[C@@]7(C([H])([H])[H])[C@]([H])(C8([H])[H])C([H])([H])C([H])([H])[C@@]8([H])[C@@]9([H])C([H])([H])[C@]%10([H])O[C@@]%11(OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C%11([H])[H])[C@@]([H])(C([H])([H])[H])[C@]%10([H])[C@@]9(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]78[H])C([H])([H])[C@]6(C([H])([H])[H])[C@@]5([H])C([H])([H])[C@@]([H])(O[H])[C@]4(C([H])([H])[H])[C@@]3(O[H])[C@]2([H])C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H78N2O9/c1-26-45-40(62-52(26)14-12-46(3,4)64-52)19-32-30-11-10-28-16-35-37(23-48(28,6)31(30)20-41(59)50(32,45)8)56-36-17-29-18-39(58)44-33(49(29,7)24-38(36)55-35)21-42(60)51(9)34(44)22-43-54(51,61)27(2)53(63-43)15-13-47(5,25-57)65-53/h22,26-33,39-45,57-61H,10-21,23-25H2,1-9H3/t26-,27+,28-,29+,30+,31-,32+,33-,39-,40-,41+,42+,43-,44+,45-,47-,48-,49-,50+,51+,52-,53-,54+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WYFPLVWQFAJCKF-JIOJAGSASA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 23314582 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 44448218 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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