Showing NP-Card for Caprazamycin E (NP0005959)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:03:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:53:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0005959 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Caprazamycin E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Caprazamycin E is found in Streptomyces sp. Based on a literature review very few articles have been published on (2S,5S,6S)-2-({[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy}[(2S,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methyl)-1,4-dimethyl-6-{[(3S)-3-{[(3S)-3-methyl-5-oxo-5-{[(2S,3R,4R,5R,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy}pentanoyl]oxy}tetradecanoyl]oxy}-3-oxo-1,4-diazepane-5-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0005959 (Caprazamycin E)
Mrv1652307012119023D
161165 0 0 0 0 999 V2000
1.8585 7.0600 3.7310 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6667 6.1451 3.9418 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1355 4.6789 3.8050 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0399 3.8156 4.0163 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1613 2.3519 3.8925 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0065 1.6799 4.8943 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4100 2.0892 5.0358 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3253 1.9409 3.8725 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5198 0.4446 3.5933 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5572 0.3384 2.5560 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4133 0.6672 1.1520 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7187 -0.1890 0.1983 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3757 -0.6447 0.0858 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1870 0.1412 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2378 -0.5554 -0.7507 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7808 1.4066 0.1190 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5357 1.8586 -0.3046 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4561 2.1034 0.8319 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8524 2.1366 0.5881 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.3492 3.3974 1.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2676 2.0076 -0.7756 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7512 1.8420 -0.9646 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0689 1.6559 -2.2745 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0540 2.4054 -2.8356 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0956 1.6238 -3.3509 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6526 1.1936 -4.5692 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6646 0.0628 -4.5501 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2829 -1.0710 -3.9174 N 0 0 1 0 0 0 0 0 0 0 0 0
-6.0778 2.4342 -5.2115 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0678 3.0712 -5.9627 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6309 3.2391 -4.0128 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2305 4.5038 -3.9913 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1570 0.6530 -0.0818 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7935 0.9301 1.2351 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3710 -0.1143 1.9421 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3466 0.1656 3.3681 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6376 1.4147 3.7918 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6284 1.7401 5.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3174 0.7778 6.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2901 1.0040 7.3085 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0295 -0.4709 5.6017 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0454 -0.7600 4.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7660 -1.9352 3.9416 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7561 -0.2041 1.3815 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0556 -1.5633 1.2650 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6261 0.4424 -0.0069 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0802 -0.4889 -0.9452 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8512 3.3096 -1.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7225 4.1684 -1.6514 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5058 3.6085 -1.7466 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3459 4.6377 -2.7416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2938 3.0266 -1.2152 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5616 2.5893 -2.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1627 2.7304 -3.5024 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7931 2.0283 -2.0768 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.1920 -1.1031 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2122 -0.6275 -1.6858 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5832 -1.7319 -1.1502 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8868 -0.3279 -2.9797 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7771 -1.4633 -3.4178 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5048 -0.9051 -4.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0555 -2.6316 -3.9972 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0474 -3.3409 -3.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8329 -2.9034 -3.4028 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1311 -4.4502 -2.4408 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9983 -5.0282 -1.8361 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1087 -4.8780 -0.4545 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8784 -5.0887 0.1687 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1305 -5.5795 1.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8938 -5.8859 -0.5971 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1129 -5.0898 -1.3742 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2315 -5.0883 -1.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6053 -6.9859 -1.3578 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7245 -7.6980 -2.1605 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5989 -8.9887 -1.6796 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8041 -6.4801 -2.1393 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6321 -6.7913 -3.4627 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6399 -7.6440 -3.9177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1940 7.4287 4.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6937 6.4598 3.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6101 7.9138 3.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2902 6.2556 4.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1295 6.2794 3.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9883 4.6089 4.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4998 4.5194 2.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8488 4.1921 3.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5061 4.0048 5.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8478 1.8473 3.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5418 2.0918 2.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9318 0.5691 4.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5234 1.7825 5.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8430 1.2626 5.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5479 2.9768 5.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9032 2.4615 3.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2984 2.4137 4.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5223 0.0598 3.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8703 -0.0217 4.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3748 1.0630 2.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1716 -0.6355 2.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9545 1.7234 1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4613 0.9176 0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3131 -1.2190 0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0640 -1.3805 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3392 -1.4339 -0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0003 1.0357 -0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1055 3.0410 1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2974 1.3073 1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6922 3.2245 2.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1787 3.8282 0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4984 4.1247 1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8109 1.1397 -1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3502 2.6858 -0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4846 3.1385 -2.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5063 0.8337 -5.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6961 0.3013 -4.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4904 -0.2111 -5.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0936 -1.4188 -4.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6176 -1.8569 -3.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2152 2.1498 -5.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7937 3.0737 -6.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5473 3.3820 -4.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3945 4.7980 -4.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6734 -0.2724 -0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8027 -1.0521 1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8856 2.1890 3.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8563 2.7290 5.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7953 -1.1788 6.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4919 0.3310 2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0226 -1.7090 1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2376 1.3718 -0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8753 -0.1237 -1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8483 5.5482 -2.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2779 4.9214 -2.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8135 4.2960 -3.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1791 3.8184 -0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2716 1.3557 -2.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4889 0.5997 -2.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1690 -0.1606 -3.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5839 -1.7301 -2.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9588 -1.7651 -5.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6894 -0.5188 -5.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1562 -0.0824 -4.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8155 -3.3779 -4.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5799 -2.2590 -4.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1191 -4.4660 -2.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4096 -4.0655 0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1220 -5.8494 2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4823 -4.7380 2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7967 -6.4461 1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2420 -6.4161 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6923 -6.1112 -1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5768 -4.5880 -0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6967 -4.5171 -2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9876 -7.6721 -0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8984 -9.6014 -2.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2008 -9.0268 -0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5662 -9.5269 -1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7441 -7.0045 -1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6275 -8.6074 -3.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6576 -7.2314 -3.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5169 -7.9487 -4.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
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 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 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
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
26 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
22 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
35 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
21 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
12 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
70 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
73 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
52 17 1 0 0 0 0
76 66 1 0 0 0 0
31 24 1 0 0 0 0
46 33 1 0 0 0 0
42 36 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
2 82 1 0 0 0 0
2 83 1 0 0 0 0
3 84 1 0 0 0 0
3 85 1 0 0 0 0
4 86 1 0 0 0 0
4 87 1 0 0 0 0
5 88 1 0 0 0 0
5 89 1 0 0 0 0
6 90 1 0 0 0 0
6 91 1 0 0 0 0
7 92 1 0 0 0 0
7 93 1 0 0 0 0
8 94 1 0 0 0 0
8 95 1 0 0 0 0
9 96 1 0 0 0 0
9 97 1 0 0 0 0
10 98 1 0 0 0 0
10 99 1 0 0 0 0
11100 1 0 0 0 0
11101 1 0 0 0 0
12102 1 1 0 0 0
13103 1 0 0 0 0
13104 1 0 0 0 0
17105 1 6 0 0 0
18106 1 0 0 0 0
18107 1 0 0 0 0
20108 1 0 0 0 0
20109 1 0 0 0 0
20110 1 0 0 0 0
21111 1 6 0 0 0
22112 1 1 0 0 0
24113 1 1 0 0 0
26114 1 6 0 0 0
27115 1 0 0 0 0
27116 1 0 0 0 0
28117 1 0 0 0 0
28118 1 0 0 0 0
29119 1 6 0 0 0
30120 1 0 0 0 0
31121 1 6 0 0 0
32122 1 0 0 0 0
33123 1 6 0 0 0
35124 1 1 0 0 0
37125 1 0 0 0 0
38126 1 0 0 0 0
41127 1 0 0 0 0
44128 1 1 0 0 0
45129 1 0 0 0 0
46130 1 1 0 0 0
47131 1 0 0 0 0
51132 1 0 0 0 0
51133 1 0 0 0 0
51134 1 0 0 0 0
52135 1 1 0 0 0
55136 1 0 0 0 0
59137 1 0 0 0 0
59138 1 0 0 0 0
60139 1 1 0 0 0
61140 1 0 0 0 0
61141 1 0 0 0 0
61142 1 0 0 0 0
62143 1 0 0 0 0
62144 1 0 0 0 0
66145 1 6 0 0 0
68146 1 1 0 0 0
69147 1 0 0 0 0
69148 1 0 0 0 0
69149 1 0 0 0 0
70150 1 1 0 0 0
72151 1 0 0 0 0
72152 1 0 0 0 0
72153 1 0 0 0 0
73154 1 1 0 0 0
75155 1 0 0 0 0
75156 1 0 0 0 0
75157 1 0 0 0 0
76158 1 1 0 0 0
78159 1 0 0 0 0
78160 1 0 0 0 0
78161 1 0 0 0 0
M END
3D MOL for NP0005959 (Caprazamycin E)
RDKit 3D
161165 0 0 0 0 0 0 0 0999 V2000
1.8585 7.0600 3.7310 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6667 6.1451 3.9418 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1355 4.6789 3.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0399 3.8156 4.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1613 2.3519 3.8925 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0065 1.6799 4.8943 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4100 2.0892 5.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3253 1.9409 3.8725 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5198 0.4446 3.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5572 0.3384 2.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4133 0.6672 1.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7187 -0.1890 0.1983 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3757 -0.6447 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1870 0.1412 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2378 -0.5554 -0.7507 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7808 1.4066 0.1190 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5357 1.8586 -0.3046 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4561 2.1034 0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8524 2.1366 0.5881 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3492 3.3974 1.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2676 2.0076 -0.7756 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7512 1.8420 -0.9646 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0689 1.6559 -2.2745 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0540 2.4054 -2.8356 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0956 1.6238 -3.3509 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6526 1.1936 -4.5692 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6646 0.0628 -4.5501 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2829 -1.0710 -3.9174 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0778 2.4342 -5.2115 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0678 3.0712 -5.9627 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6309 3.2391 -4.0128 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2305 4.5038 -3.9913 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1570 0.6530 -0.0818 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7935 0.9301 1.2351 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3710 -0.1143 1.9421 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3466 0.1656 3.3681 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6376 1.4147 3.7918 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6284 1.7401 5.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3174 0.7778 6.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2901 1.0040 7.3085 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0295 -0.4709 5.6017 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0454 -0.7600 4.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7660 -1.9352 3.9416 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7561 -0.2041 1.3815 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0556 -1.5633 1.2650 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6261 0.4424 -0.0069 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0802 -0.4889 -0.9452 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8512 3.3096 -1.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7225 4.1684 -1.6514 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5058 3.6085 -1.7466 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3459 4.6377 -2.7416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2938 3.0266 -1.2152 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5616 2.5893 -2.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1627 2.7304 -3.5024 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7931 2.0283 -2.0768 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.1920 -1.1031 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2122 -0.6275 -1.6858 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5832 -1.7319 -1.1502 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8868 -0.3279 -2.9797 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7771 -1.4633 -3.4178 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5048 -0.9051 -4.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0555 -2.6316 -3.9972 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0474 -3.3409 -3.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8329 -2.9034 -3.4028 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1311 -4.4502 -2.4408 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9983 -5.0282 -1.8361 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1087 -4.8780 -0.4545 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8784 -5.0887 0.1687 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1305 -5.5795 1.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8938 -5.8859 -0.5971 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1129 -5.0898 -1.3742 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2315 -5.0883 -1.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6053 -6.9859 -1.3578 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7245 -7.6980 -2.1605 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5989 -8.9887 -1.6796 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8041 -6.4801 -2.1393 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6321 -6.7913 -3.4627 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6399 -7.6440 -3.9177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1940 7.4287 4.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6937 6.4598 3.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6101 7.9138 3.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2902 6.2556 4.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1295 6.2794 3.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9883 4.6089 4.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4998 4.5194 2.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8488 4.1921 3.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5061 4.0048 5.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8478 1.8473 3.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5418 2.0918 2.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9318 0.5691 4.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5234 1.7825 5.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8430 1.2626 5.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5479 2.9768 5.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9032 2.4615 3.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2984 2.4137 4.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5223 0.0598 3.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8703 -0.0217 4.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3748 1.0630 2.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1716 -0.6355 2.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9545 1.7234 1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4613 0.9176 0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3131 -1.2190 0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0640 -1.3805 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3392 -1.4339 -0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0003 1.0357 -0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1055 3.0410 1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2974 1.3073 1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6922 3.2245 2.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1787 3.8282 0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4984 4.1247 1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8109 1.1397 -1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3502 2.6858 -0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4846 3.1385 -2.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5063 0.8337 -5.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6961 0.3013 -4.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4904 -0.2111 -5.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0936 -1.4188 -4.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6176 -1.8569 -3.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2152 2.1498 -5.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7937 3.0737 -6.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5473 3.3820 -4.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3945 4.7980 -4.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6734 -0.2724 -0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8027 -1.0521 1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8856 2.1890 3.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8563 2.7290 5.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7953 -1.1788 6.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4919 0.3310 2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0226 -1.7090 1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2376 1.3718 -0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8753 -0.1237 -1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8483 5.5482 -2.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2779 4.9214 -2.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8135 4.2960 -3.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1791 3.8184 -0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2716 1.3557 -2.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4889 0.5997 -2.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1690 -0.1606 -3.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5839 -1.7301 -2.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9588 -1.7651 -5.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6894 -0.5188 -5.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1562 -0.0824 -4.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8155 -3.3779 -4.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5799 -2.2590 -4.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1191 -4.4660 -2.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4096 -4.0655 0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1220 -5.8494 2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4823 -4.7380 2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7967 -6.4461 1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2420 -6.4161 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6923 -6.1112 -1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5768 -4.5880 -0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6967 -4.5171 -2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9876 -7.6721 -0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8984 -9.6014 -2.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2008 -9.0268 -0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5662 -9.5269 -1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7441 -7.0045 -1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6275 -8.6074 -3.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6576 -7.2314 -3.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5169 -7.9487 -4.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
26 29 1 0
29 30 1 0
29 31 1 0
31 32 1 0
22 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 2 0
38 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 2 0
35 44 1 0
44 45 1 0
44 46 1 0
46 47 1 0
21 48 1 0
48 49 2 0
48 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
53 54 2 0
53 55 1 0
12 56 1 0
56 57 1 0
57 58 2 0
57 59 1 0
59 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
63 64 2 0
63 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
68 70 1 0
70 71 1 0
71 72 1 0
70 73 1 0
73 74 1 0
74 75 1 0
73 76 1 0
76 77 1 0
77 78 1 0
52 17 1 0
76 66 1 0
31 24 1 0
46 33 1 0
42 36 1 0
1 79 1 0
1 80 1 0
1 81 1 0
2 82 1 0
2 83 1 0
3 84 1 0
3 85 1 0
4 86 1 0
4 87 1 0
5 88 1 0
5 89 1 0
6 90 1 0
6 91 1 0
7 92 1 0
7 93 1 0
8 94 1 0
8 95 1 0
9 96 1 0
9 97 1 0
10 98 1 0
10 99 1 0
11100 1 0
11101 1 0
12102 1 1
13103 1 0
13104 1 0
17105 1 6
18106 1 0
18107 1 0
20108 1 0
20109 1 0
20110 1 0
21111 1 6
22112 1 1
24113 1 1
26114 1 6
27115 1 0
27116 1 0
28117 1 0
28118 1 0
29119 1 6
30120 1 0
31121 1 6
32122 1 0
33123 1 6
35124 1 1
37125 1 0
38126 1 0
41127 1 0
44128 1 1
45129 1 0
46130 1 1
47131 1 0
51132 1 0
51133 1 0
51134 1 0
52135 1 1
55136 1 0
59137 1 0
59138 1 0
60139 1 1
61140 1 0
61141 1 0
61142 1 0
62143 1 0
62144 1 0
66145 1 6
68146 1 1
69147 1 0
69148 1 0
69149 1 0
70150 1 1
72151 1 0
72152 1 0
72153 1 0
73154 1 1
75155 1 0
75156 1 0
75157 1 0
76158 1 1
78159 1 0
78160 1 0
78161 1 0
M END
3D SDF for NP0005959 (Caprazamycin E)
Mrv1652307012119023D
161165 0 0 0 0 999 V2000
1.8585 7.0600 3.7310 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6667 6.1451 3.9418 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1355 4.6789 3.8050 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0399 3.8156 4.0163 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1613 2.3519 3.8925 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0065 1.6799 4.8943 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4100 2.0892 5.0358 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3253 1.9409 3.8725 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5198 0.4446 3.5933 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5572 0.3384 2.5560 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4133 0.6672 1.1520 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7187 -0.1890 0.1983 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3757 -0.6447 0.0858 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1870 0.1412 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2378 -0.5554 -0.7507 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7808 1.4066 0.1190 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5357 1.8586 -0.3046 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4561 2.1034 0.8319 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8524 2.1366 0.5881 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.3492 3.3974 1.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2676 2.0076 -0.7756 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7512 1.8420 -0.9646 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0689 1.6559 -2.2745 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0540 2.4054 -2.8356 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0956 1.6238 -3.3509 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6526 1.1936 -4.5692 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6646 0.0628 -4.5501 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2829 -1.0710 -3.9174 N 0 0 1 0 0 0 0 0 0 0 0 0
-6.0778 2.4342 -5.2115 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0678 3.0712 -5.9627 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6309 3.2391 -4.0128 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2305 4.5038 -3.9913 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1570 0.6530 -0.0818 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7935 0.9301 1.2351 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3710 -0.1143 1.9421 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3466 0.1656 3.3681 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6376 1.4147 3.7918 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6284 1.7401 5.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3174 0.7778 6.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2901 1.0040 7.3085 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0295 -0.4709 5.6017 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0454 -0.7600 4.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7660 -1.9352 3.9416 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7561 -0.2041 1.3815 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0556 -1.5633 1.2650 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6261 0.4424 -0.0069 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0802 -0.4889 -0.9452 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8512 3.3096 -1.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7225 4.1684 -1.6514 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5058 3.6085 -1.7466 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3459 4.6377 -2.7416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2938 3.0266 -1.2152 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5616 2.5893 -2.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1627 2.7304 -3.5024 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7931 2.0283 -2.0768 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.1920 -1.1031 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2122 -0.6275 -1.6858 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5832 -1.7319 -1.1502 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8868 -0.3279 -2.9797 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7771 -1.4633 -3.4178 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5048 -0.9051 -4.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0555 -2.6316 -3.9972 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0474 -3.3409 -3.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8329 -2.9034 -3.4028 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1311 -4.4502 -2.4408 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9983 -5.0282 -1.8361 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1087 -4.8780 -0.4545 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8784 -5.0887 0.1687 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1305 -5.5795 1.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8938 -5.8859 -0.5971 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1129 -5.0898 -1.3742 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2315 -5.0883 -1.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6053 -6.9859 -1.3578 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7245 -7.6980 -2.1605 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5989 -8.9887 -1.6796 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8041 -6.4801 -2.1393 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6321 -6.7913 -3.4627 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6399 -7.6440 -3.9177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1940 7.4287 4.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6937 6.4598 3.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6101 7.9138 3.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2902 6.2556 4.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1295 6.2794 3.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9883 4.6089 4.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4998 4.5194 2.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8488 4.1921 3.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5061 4.0048 5.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8478 1.8473 3.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5418 2.0918 2.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9318 0.5691 4.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5234 1.7825 5.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8430 1.2626 5.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5479 2.9768 5.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9032 2.4615 3.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2984 2.4137 4.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5223 0.0598 3.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8703 -0.0217 4.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3748 1.0630 2.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1716 -0.6355 2.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9545 1.7234 1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4613 0.9176 0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3131 -1.2190 0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0640 -1.3805 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3392 -1.4339 -0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0003 1.0357 -0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1055 3.0410 1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2974 1.3073 1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6922 3.2245 2.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1787 3.8282 0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4984 4.1247 1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8109 1.1397 -1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3502 2.6858 -0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4846 3.1385 -2.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5063 0.8337 -5.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6961 0.3013 -4.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4904 -0.2111 -5.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0936 -1.4188 -4.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6176 -1.8569 -3.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2152 2.1498 -5.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7937 3.0737 -6.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5473 3.3820 -4.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3945 4.7980 -4.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6734 -0.2724 -0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8027 -1.0521 1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8856 2.1890 3.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8563 2.7290 5.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7953 -1.1788 6.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4919 0.3310 2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0226 -1.7090 1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2376 1.3718 -0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8753 -0.1237 -1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8483 5.5482 -2.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2779 4.9214 -2.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8135 4.2960 -3.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1791 3.8184 -0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2716 1.3557 -2.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4889 0.5997 -2.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1690 -0.1606 -3.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5839 -1.7301 -2.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9588 -1.7651 -5.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6894 -0.5188 -5.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1562 -0.0824 -4.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8155 -3.3779 -4.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5799 -2.2590 -4.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1191 -4.4660 -2.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4096 -4.0655 0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1220 -5.8494 2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4823 -4.7380 2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7967 -6.4461 1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2420 -6.4161 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6923 -6.1112 -1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5768 -4.5880 -0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6967 -4.5171 -2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9876 -7.6721 -0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8984 -9.6014 -2.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2008 -9.0268 -0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5662 -9.5269 -1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7441 -7.0045 -1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6275 -8.6074 -3.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6576 -7.2314 -3.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5169 -7.9487 -4.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
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 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 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
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
26 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
22 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
35 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
21 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
12 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
70 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
73 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
52 17 1 0 0 0 0
76 66 1 0 0 0 0
31 24 1 0 0 0 0
46 33 1 0 0 0 0
42 36 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
2 82 1 0 0 0 0
2 83 1 0 0 0 0
3 84 1 0 0 0 0
3 85 1 0 0 0 0
4 86 1 0 0 0 0
4 87 1 0 0 0 0
5 88 1 0 0 0 0
5 89 1 0 0 0 0
6 90 1 0 0 0 0
6 91 1 0 0 0 0
7 92 1 0 0 0 0
7 93 1 0 0 0 0
8 94 1 0 0 0 0
8 95 1 0 0 0 0
9 96 1 0 0 0 0
9 97 1 0 0 0 0
10 98 1 0 0 0 0
10 99 1 0 0 0 0
11100 1 0 0 0 0
11101 1 0 0 0 0
12102 1 1 0 0 0
13103 1 0 0 0 0
13104 1 0 0 0 0
17105 1 6 0 0 0
18106 1 0 0 0 0
18107 1 0 0 0 0
20108 1 0 0 0 0
20109 1 0 0 0 0
20110 1 0 0 0 0
21111 1 6 0 0 0
22112 1 1 0 0 0
24113 1 1 0 0 0
26114 1 6 0 0 0
27115 1 0 0 0 0
27116 1 0 0 0 0
28117 1 0 0 0 0
28118 1 0 0 0 0
29119 1 6 0 0 0
30120 1 0 0 0 0
31121 1 6 0 0 0
32122 1 0 0 0 0
33123 1 6 0 0 0
35124 1 1 0 0 0
37125 1 0 0 0 0
38126 1 0 0 0 0
41127 1 0 0 0 0
44128 1 1 0 0 0
45129 1 0 0 0 0
46130 1 1 0 0 0
47131 1 0 0 0 0
51132 1 0 0 0 0
51133 1 0 0 0 0
51134 1 0 0 0 0
52135 1 1 0 0 0
55136 1 0 0 0 0
59137 1 0 0 0 0
59138 1 0 0 0 0
60139 1 1 0 0 0
61140 1 0 0 0 0
61141 1 0 0 0 0
61142 1 0 0 0 0
62143 1 0 0 0 0
62144 1 0 0 0 0
66145 1 6 0 0 0
68146 1 1 0 0 0
69147 1 0 0 0 0
69148 1 0 0 0 0
69149 1 0 0 0 0
70150 1 1 0 0 0
72151 1 0 0 0 0
72152 1 0 0 0 0
72153 1 0 0 0 0
73154 1 1 0 0 0
75155 1 0 0 0 0
75156 1 0 0 0 0
75157 1 0 0 0 0
76158 1 1 0 0 0
78159 1 0 0 0 0
78160 1 0 0 0 0
78161 1 0 0 0 0
M END
> <DATABASE_ID>
NP0005959
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])N(C(=O)[C@@]([H])(N(C([H])([H])[H])C([H])([H])[C@]1([H])OC(=O)C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@@]1([H])OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])N([H])[H])[C@@]([H])(O[H])[C@@]1([H])O[H])[C@@]1([H])O[C@@]([H])(N2C([H])=C([H])C(=O)N([H])C2=O)[C@]([H])(O[H])[C@]1([H])O[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C51H83N5O22/c1-9-10-11-12-13-14-15-16-17-18-28(73-32(58)21-26(2)22-33(59)76-50-45(71-8)44(70-7)41(69-6)27(3)72-50)23-34(60)74-30-25-54(4)36(46(65)55(5)35(30)48(66)67)42(78-49-40(64)37(61)29(24-52)75-49)43-38(62)39(63)47(77-43)56-20-19-31(57)53-51(56)68/h19-20,26-30,35-45,47,49-50,61-64H,9-18,21-25,52H2,1-8H3,(H,66,67)(H,53,57,68)/t26-,27+,28-,29+,30-,35-,36-,37+,38-,39+,40+,41+,42+,43-,44+,45+,47+,49-,50-/m0/s1
> <INCHI_KEY>
LJDLGVAITHKMOC-PVRDQFSGSA-N
> <FORMULA>
C51H83N5O22
> <MOLECULAR_WEIGHT>
1118.238
> <EXACT_MASS>
1117.552969333
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
161
> <JCHEM_AVERAGE_POLARIZABILITY>
115.43450187381895
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,5S,6S)-2-[(R)-{[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy}[(2S,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-{[(3S)-3-{[(3S)-3-methyl-5-oxo-5-{[(2S,3R,4R,5R,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy}pentanoyl]oxy}tetradecanoyl]oxy}-3-oxo-1,4-diazepane-5-carboxylic acid
> <ALOGPS_LOGP>
0.65
> <JCHEM_LOGP>
-1.2051225579518987
> <ALOGPS_LOGS>
-3.80
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.751021071695062
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.718669180529993
> <JCHEM_PKA_STRONGEST_BASIC>
8.747709753302619
> <JCHEM_POLAR_SURFACE_AREA>
360.7100000000001
> <JCHEM_REFRACTIVITY>
265.87250000000023
> <JCHEM_ROTATABLE_BOND_COUNT>
32
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.78e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,6S)-2-[(R)-{[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy}[(2S,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-{[(3S)-3-{[(3S)-3-methyl-5-oxo-5-{[(2S,3R,4R,5R,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy}pentanoyl]oxy}tetradecanoyl]oxy}-3-oxo-1,4-diazepane-5-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0005959 (Caprazamycin E)
RDKit 3D
161165 0 0 0 0 0 0 0 0999 V2000
1.8585 7.0600 3.7310 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6667 6.1451 3.9418 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1355 4.6789 3.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0399 3.8156 4.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1613 2.3519 3.8925 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0065 1.6799 4.8943 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4100 2.0892 5.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3253 1.9409 3.8725 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5198 0.4446 3.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5572 0.3384 2.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4133 0.6672 1.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7187 -0.1890 0.1983 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3757 -0.6447 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1870 0.1412 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2378 -0.5554 -0.7507 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7808 1.4066 0.1190 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5357 1.8586 -0.3046 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4561 2.1034 0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8524 2.1366 0.5881 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3492 3.3974 1.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2676 2.0076 -0.7756 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7512 1.8420 -0.9646 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0689 1.6559 -2.2745 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0540 2.4054 -2.8356 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0956 1.6238 -3.3509 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6526 1.1936 -4.5692 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6646 0.0628 -4.5501 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2829 -1.0710 -3.9174 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0778 2.4342 -5.2115 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0678 3.0712 -5.9627 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6309 3.2391 -4.0128 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2305 4.5038 -3.9913 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1570 0.6530 -0.0818 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7935 0.9301 1.2351 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3710 -0.1143 1.9421 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3466 0.1656 3.3681 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6376 1.4147 3.7918 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6284 1.7401 5.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3174 0.7778 6.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2901 1.0040 7.3085 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0295 -0.4709 5.6017 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0454 -0.7600 4.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7660 -1.9352 3.9416 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7561 -0.2041 1.3815 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0556 -1.5633 1.2650 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6261 0.4424 -0.0069 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0802 -0.4889 -0.9452 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8512 3.3096 -1.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7225 4.1684 -1.6514 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5058 3.6085 -1.7466 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3459 4.6377 -2.7416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2938 3.0266 -1.2152 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5616 2.5893 -2.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1627 2.7304 -3.5024 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7931 2.0283 -2.0768 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.1920 -1.1031 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2122 -0.6275 -1.6858 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5832 -1.7319 -1.1502 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8868 -0.3279 -2.9797 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7771 -1.4633 -3.4178 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5048 -0.9051 -4.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0555 -2.6316 -3.9972 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0474 -3.3409 -3.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8329 -2.9034 -3.4028 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1311 -4.4502 -2.4408 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9983 -5.0282 -1.8361 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1087 -4.8780 -0.4545 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8784 -5.0887 0.1687 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1305 -5.5795 1.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8938 -5.8859 -0.5971 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1129 -5.0898 -1.3742 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2315 -5.0883 -1.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6053 -6.9859 -1.3578 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7245 -7.6980 -2.1605 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5989 -8.9887 -1.6796 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8041 -6.4801 -2.1393 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6321 -6.7913 -3.4627 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6399 -7.6440 -3.9177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1940 7.4287 4.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6937 6.4598 3.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6101 7.9138 3.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2902 6.2556 4.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1295 6.2794 3.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9883 4.6089 4.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4998 4.5194 2.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8488 4.1921 3.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5061 4.0048 5.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8478 1.8473 3.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5418 2.0918 2.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9318 0.5691 4.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5234 1.7825 5.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8430 1.2626 5.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5479 2.9768 5.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9032 2.4615 3.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2984 2.4137 4.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5223 0.0598 3.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8703 -0.0217 4.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3748 1.0630 2.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1716 -0.6355 2.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9545 1.7234 1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4613 0.9176 0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3131 -1.2190 0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0640 -1.3805 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3392 -1.4339 -0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0003 1.0357 -0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1055 3.0410 1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2974 1.3073 1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6922 3.2245 2.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1787 3.8282 0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4984 4.1247 1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8109 1.1397 -1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3502 2.6858 -0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4846 3.1385 -2.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5063 0.8337 -5.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6961 0.3013 -4.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4904 -0.2111 -5.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0936 -1.4188 -4.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6176 -1.8569 -3.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2152 2.1498 -5.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7937 3.0737 -6.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5473 3.3820 -4.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3945 4.7980 -4.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6734 -0.2724 -0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8027 -1.0521 1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8856 2.1890 3.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8563 2.7290 5.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7953 -1.1788 6.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4919 0.3310 2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0226 -1.7090 1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2376 1.3718 -0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8753 -0.1237 -1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8483 5.5482 -2.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2779 4.9214 -2.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8135 4.2960 -3.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1791 3.8184 -0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2716 1.3557 -2.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4889 0.5997 -2.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1690 -0.1606 -3.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5839 -1.7301 -2.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9588 -1.7651 -5.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6894 -0.5188 -5.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1562 -0.0824 -4.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8155 -3.3779 -4.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5799 -2.2590 -4.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1191 -4.4660 -2.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4096 -4.0655 0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1220 -5.8494 2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4823 -4.7380 2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7967 -6.4461 1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2420 -6.4161 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6923 -6.1112 -1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5768 -4.5880 -0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6967 -4.5171 -2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9876 -7.6721 -0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8984 -9.6014 -2.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2008 -9.0268 -0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5662 -9.5269 -1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7441 -7.0045 -1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6275 -8.6074 -3.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6576 -7.2314 -3.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5169 -7.9487 -4.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
26 29 1 0
29 30 1 0
29 31 1 0
31 32 1 0
22 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 2 0
38 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 2 0
35 44 1 0
44 45 1 0
44 46 1 0
46 47 1 0
21 48 1 0
48 49 2 0
48 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
53 54 2 0
53 55 1 0
12 56 1 0
56 57 1 0
57 58 2 0
57 59 1 0
59 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
63 64 2 0
63 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
68 70 1 0
70 71 1 0
71 72 1 0
70 73 1 0
73 74 1 0
74 75 1 0
73 76 1 0
76 77 1 0
77 78 1 0
52 17 1 0
76 66 1 0
31 24 1 0
46 33 1 0
42 36 1 0
1 79 1 0
1 80 1 0
1 81 1 0
2 82 1 0
2 83 1 0
3 84 1 0
3 85 1 0
4 86 1 0
4 87 1 0
5 88 1 0
5 89 1 0
6 90 1 0
6 91 1 0
7 92 1 0
7 93 1 0
8 94 1 0
8 95 1 0
9 96 1 0
9 97 1 0
10 98 1 0
10 99 1 0
11100 1 0
11101 1 0
12102 1 1
13103 1 0
13104 1 0
17105 1 6
18106 1 0
18107 1 0
20108 1 0
20109 1 0
20110 1 0
21111 1 6
22112 1 1
24113 1 1
26114 1 6
27115 1 0
27116 1 0
28117 1 0
28118 1 0
29119 1 6
30120 1 0
31121 1 6
32122 1 0
33123 1 6
35124 1 1
37125 1 0
38126 1 0
41127 1 0
44128 1 1
45129 1 0
46130 1 1
47131 1 0
51132 1 0
51133 1 0
51134 1 0
52135 1 1
55136 1 0
59137 1 0
59138 1 0
60139 1 1
61140 1 0
61141 1 0
61142 1 0
62143 1 0
62144 1 0
66145 1 6
68146 1 1
69147 1 0
69148 1 0
69149 1 0
70150 1 1
72151 1 0
72152 1 0
72153 1 0
73154 1 1
75155 1 0
75156 1 0
75157 1 0
76158 1 1
78159 1 0
78160 1 0
78161 1 0
M END
PDB for NP0005959 (Caprazamycin E)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 1.859 7.060 3.731 0.00 0.00 C+0 HETATM 2 C UNK 0 0.667 6.145 3.942 0.00 0.00 C+0 HETATM 3 C UNK 0 1.135 4.679 3.805 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.040 3.816 4.016 0.00 0.00 C+0 HETATM 5 C UNK 0 0.161 2.352 3.893 0.00 0.00 C+0 HETATM 6 C UNK 0 1.006 1.680 4.894 0.00 0.00 C+0 HETATM 7 C UNK 0 2.410 2.089 5.036 0.00 0.00 C+0 HETATM 8 C UNK 0 3.325 1.941 3.873 0.00 0.00 C+0 HETATM 9 C UNK 0 3.520 0.445 3.593 0.00 0.00 C+0 HETATM 10 C UNK 0 4.557 0.338 2.556 0.00 0.00 C+0 HETATM 11 C UNK 0 4.413 0.667 1.152 0.00 0.00 C+0 HETATM 12 C UNK 0 3.719 -0.189 0.198 0.00 0.00 C+0 HETATM 13 C UNK 0 2.376 -0.645 0.086 0.00 0.00 C+0 HETATM 14 C UNK 0 1.187 0.141 -0.135 0.00 0.00 C+0 HETATM 15 O UNK 0 0.238 -0.555 -0.751 0.00 0.00 O+0 HETATM 16 O UNK 0 0.781 1.407 0.119 0.00 0.00 O+0 HETATM 17 C UNK 0 -0.536 1.859 -0.305 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.456 2.103 0.832 0.00 0.00 C+0 HETATM 19 N UNK 0 -2.852 2.137 0.588 0.00 0.00 N+0 HETATM 20 C UNK 0 -3.349 3.397 1.168 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.268 2.008 -0.776 0.00 0.00 C+0 HETATM 22 C UNK 0 -4.751 1.842 -0.965 0.00 0.00 C+0 HETATM 23 O UNK 0 -5.069 1.656 -2.275 0.00 0.00 O+0 HETATM 24 C UNK 0 -6.054 2.405 -2.836 0.00 0.00 C+0 HETATM 25 O UNK 0 -7.096 1.624 -3.351 0.00 0.00 O+0 HETATM 26 C UNK 0 -6.653 1.194 -4.569 0.00 0.00 C+0 HETATM 27 C UNK 0 -5.665 0.063 -4.550 0.00 0.00 C+0 HETATM 28 N UNK 0 -6.283 -1.071 -3.917 0.00 0.00 N+0 HETATM 29 C UNK 0 -6.078 2.434 -5.212 0.00 0.00 C+0 HETATM 30 O UNK 0 -7.068 3.071 -5.963 0.00 0.00 O+0 HETATM 31 C UNK 0 -5.631 3.239 -4.013 0.00 0.00 C+0 HETATM 32 O UNK 0 -6.231 4.504 -3.991 0.00 0.00 O+0 HETATM 33 C UNK 0 -5.157 0.653 -0.082 0.00 0.00 C+0 HETATM 34 O UNK 0 -4.793 0.930 1.235 0.00 0.00 O+0 HETATM 35 C UNK 0 -5.371 -0.114 1.942 0.00 0.00 C+0 HETATM 36 N UNK 0 -5.347 0.166 3.368 0.00 0.00 N+0 HETATM 37 C UNK 0 -5.638 1.415 3.792 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.628 1.740 5.128 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.317 0.778 6.069 0.00 0.00 C+0 HETATM 40 O UNK 0 -5.290 1.004 7.309 0.00 0.00 O+0 HETATM 41 N UNK 0 -5.029 -0.471 5.602 0.00 0.00 N+0 HETATM 42 C UNK 0 -5.045 -0.760 4.290 0.00 0.00 C+0 HETATM 43 O UNK 0 -4.766 -1.935 3.942 0.00 0.00 O+0 HETATM 44 C UNK 0 -6.756 -0.204 1.381 0.00 0.00 C+0 HETATM 45 O UNK 0 -7.056 -1.563 1.265 0.00 0.00 O+0 HETATM 46 C UNK 0 -6.626 0.442 -0.007 0.00 0.00 C+0 HETATM 47 O UNK 0 -7.080 -0.489 -0.945 0.00 0.00 O+0 HETATM 48 C UNK 0 -2.851 3.310 -1.410 0.00 0.00 C+0 HETATM 49 O UNK 0 -3.723 4.168 -1.651 0.00 0.00 O+0 HETATM 50 N UNK 0 -1.506 3.608 -1.747 0.00 0.00 N+0 HETATM 51 C UNK 0 -1.346 4.638 -2.742 0.00 0.00 C+0 HETATM 52 C UNK 0 -0.294 3.027 -1.215 0.00 0.00 C+0 HETATM 53 C UNK 0 0.562 2.589 -2.329 0.00 0.00 C+0 HETATM 54 O UNK 0 0.163 2.730 -3.502 0.00 0.00 O+0 HETATM 55 O UNK 0 1.793 2.028 -2.077 0.00 0.00 O+0 HETATM 56 O UNK 0 4.287 0.192 -1.103 0.00 0.00 O+0 HETATM 57 C UNK 0 5.212 -0.628 -1.686 0.00 0.00 C+0 HETATM 58 O UNK 0 5.583 -1.732 -1.150 0.00 0.00 O+0 HETATM 59 C UNK 0 5.887 -0.328 -2.980 0.00 0.00 C+0 HETATM 60 C UNK 0 6.777 -1.463 -3.418 0.00 0.00 C+0 HETATM 61 C UNK 0 7.505 -0.905 -4.723 0.00 0.00 C+0 HETATM 62 C UNK 0 6.056 -2.632 -3.997 0.00 0.00 C+0 HETATM 63 C UNK 0 5.047 -3.341 -3.276 0.00 0.00 C+0 HETATM 64 O UNK 0 3.833 -2.903 -3.403 0.00 0.00 O+0 HETATM 65 O UNK 0 5.131 -4.450 -2.441 0.00 0.00 O+0 HETATM 66 C UNK 0 3.998 -5.028 -1.836 0.00 0.00 C+0 HETATM 67 O UNK 0 4.109 -4.878 -0.455 0.00 0.00 O+0 HETATM 68 C UNK 0 2.878 -5.089 0.169 0.00 0.00 C+0 HETATM 69 C UNK 0 3.131 -5.580 1.572 0.00 0.00 C+0 HETATM 70 C UNK 0 1.894 -5.886 -0.597 0.00 0.00 C+0 HETATM 71 O UNK 0 1.113 -5.090 -1.374 0.00 0.00 O+0 HETATM 72 C UNK 0 -0.232 -5.088 -1.147 0.00 0.00 C+0 HETATM 73 C UNK 0 2.605 -6.986 -1.358 0.00 0.00 C+0 HETATM 74 O UNK 0 1.724 -7.698 -2.160 0.00 0.00 O+0 HETATM 75 C UNK 0 1.599 -8.989 -1.680 0.00 0.00 C+0 HETATM 76 C UNK 0 3.804 -6.480 -2.139 0.00 0.00 C+0 HETATM 77 O UNK 0 3.632 -6.791 -3.463 0.00 0.00 O+0 HETATM 78 C UNK 0 4.640 -7.644 -3.918 0.00 0.00 C+0 HETATM 79 H UNK 0 2.194 7.429 4.724 0.00 0.00 H+0 HETATM 80 H UNK 0 2.694 6.460 3.292 0.00 0.00 H+0 HETATM 81 H UNK 0 1.610 7.914 3.049 0.00 0.00 H+0 HETATM 82 H UNK 0 0.290 6.256 4.989 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.130 6.279 3.208 0.00 0.00 H+0 HETATM 84 H UNK 0 1.988 4.609 4.456 0.00 0.00 H+0 HETATM 85 H UNK 0 1.500 4.519 2.754 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.849 4.192 3.318 0.00 0.00 H+0 HETATM 87 H UNK 0 -0.506 4.005 5.052 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.848 1.847 3.914 0.00 0.00 H+0 HETATM 89 H UNK 0 0.542 2.092 2.852 0.00 0.00 H+0 HETATM 90 H UNK 0 0.932 0.569 4.691 0.00 0.00 H+0 HETATM 91 H UNK 0 0.523 1.783 5.902 0.00 0.00 H+0 HETATM 92 H UNK 0 2.843 1.263 5.779 0.00 0.00 H+0 HETATM 93 H UNK 0 2.548 2.977 5.667 0.00 0.00 H+0 HETATM 94 H UNK 0 2.903 2.462 3.011 0.00 0.00 H+0 HETATM 95 H UNK 0 4.298 2.414 4.144 0.00 0.00 H+0 HETATM 96 H UNK 0 2.522 0.060 3.316 0.00 0.00 H+0 HETATM 97 H UNK 0 3.870 -0.022 4.511 0.00 0.00 H+0 HETATM 98 H UNK 0 5.375 1.063 2.957 0.00 0.00 H+0 HETATM 99 H UNK 0 5.172 -0.636 2.708 0.00 0.00 H+0 HETATM 100 H UNK 0 3.954 1.723 1.127 0.00 0.00 H+0 HETATM 101 H UNK 0 5.461 0.918 0.765 0.00 0.00 H+0 HETATM 102 H UNK 0 4.313 -1.219 0.355 0.00 0.00 H+0 HETATM 103 H UNK 0 2.064 -1.381 0.919 0.00 0.00 H+0 HETATM 104 H UNK 0 2.339 -1.434 -0.790 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.000 1.036 -0.907 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.105 3.041 1.349 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.297 1.307 1.631 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.692 3.224 2.209 0.00 0.00 H+0 HETATM 109 H UNK 0 -4.179 3.828 0.601 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.498 4.125 1.260 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.811 1.140 -1.261 0.00 0.00 H+0 HETATM 112 H UNK 0 -5.350 2.686 -0.574 0.00 0.00 H+0 HETATM 113 H UNK 0 -6.485 3.139 -2.080 0.00 0.00 H+0 HETATM 114 H UNK 0 -7.506 0.834 -5.208 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.696 0.301 -4.109 0.00 0.00 H+0 HETATM 116 H UNK 0 -5.490 -0.211 -5.627 0.00 0.00 H+0 HETATM 117 H UNK 0 -7.094 -1.419 -4.481 0.00 0.00 H+0 HETATM 118 H UNK 0 -5.618 -1.857 -3.745 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.215 2.150 -5.876 0.00 0.00 H+0 HETATM 120 H UNK 0 -6.794 3.074 -6.908 0.00 0.00 H+0 HETATM 121 H UNK 0 -4.547 3.382 -4.119 0.00 0.00 H+0 HETATM 122 H UNK 0 -6.394 4.798 -4.920 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.673 -0.272 -0.383 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.803 -1.052 1.778 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.886 2.189 3.065 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.856 2.729 5.450 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.795 -1.179 6.341 0.00 0.00 H+0 HETATM 128 H UNK 0 -7.492 0.331 2.007 0.00 0.00 H+0 HETATM 129 H UNK 0 -8.023 -1.709 1.347 0.00 0.00 H+0 HETATM 130 H UNK 0 -7.238 1.372 -0.046 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.875 -0.124 -1.368 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.848 5.548 -2.334 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.278 4.921 -2.856 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.813 4.296 -3.684 0.00 0.00 H+0 HETATM 135 H UNK 0 0.179 3.818 -0.594 0.00 0.00 H+0 HETATM 136 H UNK 0 2.272 1.356 -2.644 0.00 0.00 H+0 HETATM 137 H UNK 0 6.489 0.600 -2.870 0.00 0.00 H+0 HETATM 138 H UNK 0 5.169 -0.161 -3.808 0.00 0.00 H+0 HETATM 139 H UNK 0 7.584 -1.730 -2.761 0.00 0.00 H+0 HETATM 140 H UNK 0 7.959 -1.765 -5.207 0.00 0.00 H+0 HETATM 141 H UNK 0 6.689 -0.519 -5.362 0.00 0.00 H+0 HETATM 142 H UNK 0 8.156 -0.082 -4.439 0.00 0.00 H+0 HETATM 143 H UNK 0 6.816 -3.378 -4.411 0.00 0.00 H+0 HETATM 144 H UNK 0 5.580 -2.259 -4.966 0.00 0.00 H+0 HETATM 145 H UNK 0 3.119 -4.466 -2.223 0.00 0.00 H+0 HETATM 146 H UNK 0 2.410 -4.066 0.308 0.00 0.00 H+0 HETATM 147 H UNK 0 2.122 -5.849 2.007 0.00 0.00 H+0 HETATM 148 H UNK 0 3.482 -4.738 2.172 0.00 0.00 H+0 HETATM 149 H UNK 0 3.797 -6.446 1.632 0.00 0.00 H+0 HETATM 150 H UNK 0 1.242 -6.416 0.140 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.692 -6.111 -1.278 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.577 -4.588 -0.236 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.697 -4.517 -2.010 0.00 0.00 H+0 HETATM 154 H UNK 0 2.988 -7.672 -0.580 0.00 0.00 H+0 HETATM 155 H UNK 0 0.898 -9.601 -2.285 0.00 0.00 H+0 HETATM 156 H UNK 0 1.201 -9.027 -0.644 0.00 0.00 H+0 HETATM 157 H UNK 0 2.566 -9.527 -1.675 0.00 0.00 H+0 HETATM 158 H UNK 0 4.744 -7.005 -1.791 0.00 0.00 H+0 HETATM 159 H UNK 0 4.628 -8.607 -3.320 0.00 0.00 H+0 HETATM 160 H UNK 0 5.658 -7.231 -3.730 0.00 0.00 H+0 HETATM 161 H UNK 0 4.517 -7.949 -4.968 0.00 0.00 H+0 CONECT 1 2 79 80 81 CONECT 2 1 3 82 83 CONECT 3 2 4 84 85 CONECT 4 3 5 86 87 CONECT 5 4 6 88 89 CONECT 6 5 7 90 91 CONECT 7 6 8 92 93 CONECT 8 7 9 94 95 CONECT 9 8 10 96 97 CONECT 10 9 11 98 99 CONECT 11 10 12 100 101 CONECT 12 11 13 56 102 CONECT 13 12 14 103 104 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 CONECT 17 16 18 52 105 CONECT 18 17 19 106 107 CONECT 19 18 20 21 CONECT 20 19 108 109 110 CONECT 21 19 22 48 111 CONECT 22 21 23 33 112 CONECT 23 22 24 CONECT 24 23 25 31 113 CONECT 25 24 26 CONECT 26 25 27 29 114 CONECT 27 26 28 115 116 CONECT 28 27 117 118 CONECT 29 26 30 31 119 CONECT 30 29 120 CONECT 31 29 32 24 121 CONECT 32 31 122 CONECT 33 22 34 46 123 CONECT 34 33 35 CONECT 35 34 36 44 124 CONECT 36 35 37 42 CONECT 37 36 38 125 CONECT 38 37 39 126 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 127 CONECT 42 41 43 36 CONECT 43 42 CONECT 44 35 45 46 128 CONECT 45 44 129 CONECT 46 44 47 33 130 CONECT 47 46 131 CONECT 48 21 49 50 CONECT 49 48 CONECT 50 48 51 52 CONECT 51 50 132 133 134 CONECT 52 50 53 17 135 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 136 CONECT 56 12 57 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 137 138 CONECT 60 59 61 62 139 CONECT 61 60 140 141 142 CONECT 62 60 63 143 144 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 CONECT 66 65 67 76 145 CONECT 67 66 68 CONECT 68 67 69 70 146 CONECT 69 68 147 148 149 CONECT 70 68 71 73 150 CONECT 71 70 72 CONECT 72 71 151 152 153 CONECT 73 70 74 76 154 CONECT 74 73 75 CONECT 75 74 155 156 157 CONECT 76 73 77 66 158 CONECT 77 76 78 CONECT 78 77 159 160 161 CONECT 79 1 CONECT 80 1 CONECT 81 1 CONECT 82 2 CONECT 83 2 CONECT 84 3 CONECT 85 3 CONECT 86 4 CONECT 87 4 CONECT 88 5 CONECT 89 5 CONECT 90 6 CONECT 91 6 CONECT 92 7 CONECT 93 7 CONECT 94 8 CONECT 95 8 CONECT 96 9 CONECT 97 9 CONECT 98 10 CONECT 99 10 CONECT 100 11 CONECT 101 11 CONECT 102 12 CONECT 103 13 CONECT 104 13 CONECT 105 17 CONECT 106 18 CONECT 107 18 CONECT 108 20 CONECT 109 20 CONECT 110 20 CONECT 111 21 CONECT 112 22 CONECT 113 24 CONECT 114 26 CONECT 115 27 CONECT 116 27 CONECT 117 28 CONECT 118 28 CONECT 119 29 CONECT 120 30 CONECT 121 31 CONECT 122 32 CONECT 123 33 CONECT 124 35 CONECT 125 37 CONECT 126 38 CONECT 127 41 CONECT 128 44 CONECT 129 45 CONECT 130 46 CONECT 131 47 CONECT 132 51 CONECT 133 51 CONECT 134 51 CONECT 135 52 CONECT 136 55 CONECT 137 59 CONECT 138 59 CONECT 139 60 CONECT 140 61 CONECT 141 61 CONECT 142 61 CONECT 143 62 CONECT 144 62 CONECT 145 66 CONECT 146 68 CONECT 147 69 CONECT 148 69 CONECT 149 69 CONECT 150 70 CONECT 151 72 CONECT 152 72 CONECT 153 72 CONECT 154 73 CONECT 155 75 CONECT 156 75 CONECT 157 75 CONECT 158 76 CONECT 159 78 CONECT 160 78 CONECT 161 78 MASTER 0 0 0 0 0 0 0 0 161 0 330 0 END SMILES for NP0005959 (Caprazamycin E)[H]OC(=O)[C@@]1([H])N(C(=O)[C@@]([H])(N(C([H])([H])[H])C([H])([H])[C@]1([H])OC(=O)C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@@]1([H])OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])N([H])[H])[C@@]([H])(O[H])[C@@]1([H])O[H])[C@@]1([H])O[C@@]([H])(N2C([H])=C([H])C(=O)N([H])C2=O)[C@]([H])(O[H])[C@]1([H])O[H])C([H])([H])[H] INCHI for NP0005959 (Caprazamycin E)InChI=1S/C51H83N5O22/c1-9-10-11-12-13-14-15-16-17-18-28(73-32(58)21-26(2)22-33(59)76-50-45(71-8)44(70-7)41(69-6)27(3)72-50)23-34(60)74-30-25-54(4)36(46(65)55(5)35(30)48(66)67)42(78-49-40(64)37(61)29(24-52)75-49)43-38(62)39(63)47(77-43)56-20-19-31(57)53-51(56)68/h19-20,26-30,35-45,47,49-50,61-64H,9-18,21-25,52H2,1-8H3,(H,66,67)(H,53,57,68)/t26-,27+,28-,29+,30-,35-,36-,37+,38-,39+,40+,41+,42+,43-,44+,45+,47+,49-,50-/m0/s1 3D Structure for NP0005959 (Caprazamycin E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C51H83N5O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1118.2380 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1117.55297 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,5S,6S)-2-[(R)-{[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy}[(2S,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-{[(3S)-3-{[(3S)-3-methyl-5-oxo-5-{[(2S,3R,4R,5R,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy}pentanoyl]oxy}tetradecanoyl]oxy}-3-oxo-1,4-diazepane-5-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,5S,6S)-2-[(R)-{[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy}[(2S,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-{[(3S)-3-{[(3S)-3-methyl-5-oxo-5-{[(2S,3R,4R,5R,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy}pentanoyl]oxy}tetradecanoyl]oxy}-3-oxo-1,4-diazepane-5-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCC[C@@H](CC(=O)O[C@H]1CN(C)[C@@H](C(O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)C(=O)N(C)[C@@H]1C(O)=O)OC(=O)C[C@H](C)CC(=O)O[C@@H]1O[C@H](C)[C@@H](OC)[C@@H](OC)[C@H]1OC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C51H83N5O22/c1-9-10-11-12-13-14-15-16-17-18-28(73-32(58)21-26(2)22-33(59)76-50-45(71-8)44(70-7)41(69-6)27(3)72-50)23-34(60)74-30-25-54(4)36(46(65)55(5)35(30)48(66)67)42(78-49-40(64)37(61)29(24-52)75-49)43-38(62)39(63)47(77-43)56-20-19-31(57)53-51(56)68/h19-20,26-30,35-45,47,49-50,61-64H,9-18,21-25,52H2,1-8H3,(H,66,67)(H,53,57,68)/t26-,27+,28-,29+,30-,35-,36-,37+,38-,39+,40+,41+,42?,43-,44+,45+,47+,49-,50-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LJDLGVAITHKMOC-PVRDQFSGSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA002975 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78436582 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139583924 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
