Showing NP-Card for Muraminomicin I (NP0020368)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 05:48:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:33:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0020368 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Muraminomicin I | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Muraminomicin I is found in Streptosporangium. Based on a literature review very few articles have been published on Muraminomicin I. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0020368 (Muraminomicin I)
Mrv1652307042107513D
167171 0 0 0 0 999 V2000
11.3436 4.3760 1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2335 3.4214 0.9738 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9362 4.1446 0.7041 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8386 3.1941 0.3197 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1432 2.3998 -0.9255 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0476 1.4452 -1.2861 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7191 2.0990 -1.5716 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6824 1.0512 -1.9113 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3107 1.6853 -2.2275 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4207 0.5308 -2.5157 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0342 0.7474 -2.9060 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1007 1.4505 -1.9683 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3091 1.4888 -2.6680 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2847 2.1632 -1.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0374 3.3094 -1.3644 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4989 1.5901 -1.4202 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4479 2.1884 -0.5936 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6609 1.4393 0.7014 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4595 0.0264 0.5625 N 0 0 1 0 0 0 0 0 0 0 0 0
-4.1552 -0.5029 1.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5070 -0.6759 -0.0983 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0103 -1.5217 -1.2667 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0932 -2.1650 -1.8463 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3302 -1.7726 -3.1442 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2795 -2.9352 -4.1349 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4426 -2.5964 -5.0567 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1660 -2.8121 -6.3888 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6673 -1.1423 -4.7113 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9811 -0.6212 -5.2128 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0692 -1.4575 -4.7715 N 0 0 2 0 0 0 0 0 0 0 0 0
-7.6075 -1.1947 -3.3161 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9269 -2.4055 -0.7852 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2916 -3.3236 0.1825 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0966 -4.0177 0.3674 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2003 -5.1544 1.2098 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1692 -5.5291 1.9876 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2638 -6.6527 2.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4288 -7.3867 2.8370 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5461 -8.4177 3.5830 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4385 -6.9819 2.0459 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3250 -5.8823 1.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2767 -5.5140 0.5110 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6152 -4.3409 -1.0292 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3151 -3.2724 -1.8450 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3657 -2.5948 -2.5860 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6532 0.1003 -0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7898 -0.4043 -0.2304 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6729 1.3196 -1.2472 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7923 2.4197 -1.2016 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6809 3.0086 -2.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2965 2.5369 -3.5274 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8713 4.1124 -2.7399 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5215 2.7644 -1.7634 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5724 3.2985 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2336 2.5589 0.4583 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0037 4.6721 -0.2256 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8676 5.1328 1.1715 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5941 5.0207 1.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8560 4.7835 2.1850 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1672 3.4728 2.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8098 3.1217 3.8366 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8338 2.4935 1.9497 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1239 1.2488 2.5800 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4719 1.0046 2.5888 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9234 -0.0920 3.2635 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9908 0.2559 4.7220 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4884 -0.8255 5.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9883 -1.2342 3.0501 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5873 -2.4902 3.0101 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8641 -3.3364 3.8406 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3157 -0.9735 1.6644 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6962 -2.1230 1.2144 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0233 -2.7560 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9457 -2.2199 -0.6474 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3242 -3.9798 -0.3906 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7490 -4.5383 -1.7050 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5547 -3.6709 -2.8623 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3601 -2.7519 -3.1375 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4644 -3.8289 -3.7093 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3054 0.1517 1.9912 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3846 -0.3764 2.9079 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1526 -0.4836 2.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3448 4.0057 1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1428 5.4216 1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3681 4.3685 2.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1356 2.6487 1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5774 2.9828 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1125 4.9557 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6670 4.6410 1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6817 2.5196 1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9004 3.7918 0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1092 1.8472 -0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3780 3.0941 -1.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3686 0.8897 -2.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9107 0.7417 -0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3936 2.7076 -0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8896 2.8090 -2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0595 0.4712 -2.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6183 0.3842 -1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0146 2.3223 -1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4728 2.3301 -3.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9283 -0.0253 -3.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4399 -0.1491 -1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5037 -0.2349 -3.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0443 1.2569 -3.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1021 0.8495 -1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1694 2.0777 -3.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5846 0.4706 -2.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0409 3.1878 -0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9474 1.8220 1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6644 1.7039 1.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9033 -1.3224 2.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1220 -0.8577 1.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3279 0.2302 2.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8693 -1.4517 0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5999 -0.8359 -2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6237 -1.0103 -3.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3922 -3.9045 -3.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3437 -2.9462 -4.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3377 -3.1971 -4.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3590 -3.7658 -6.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8286 -0.5503 -5.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0637 0.4315 -4.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9478 -0.6888 -6.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9800 -1.2001 -5.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0886 -1.4319 -3.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1251 -1.7844 -0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3705 -3.2558 0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2395 -4.9694 1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4553 -6.9821 3.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3341 -7.5348 2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8822 -5.3681 -1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5170 -4.2780 -1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0600 -3.8009 -2.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1177 -1.7417 -2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4752 1.4510 -1.9309 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2657 3.2429 -0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7104 4.8208 -2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4836 5.4066 -0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1075 4.7900 -0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9639 6.3042 1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8591 5.7546 2.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1940 5.2397 0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8638 4.0100 1.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6628 5.4218 3.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8382 5.3021 1.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7878 1.3034 3.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9681 -0.3631 2.9437 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6074 1.1640 4.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9430 0.4878 5.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6942 -1.2471 6.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9656 -1.6761 5.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2911 -0.4768 6.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1531 -1.1825 3.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2903 -4.3614 3.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7352 -2.9113 4.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8072 -3.4097 3.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0943 -0.5307 1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2080 -3.8394 -0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4690 -4.7206 0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1909 -5.4944 -1.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8244 -4.8771 -1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0778 -3.1378 -4.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8176 0.3824 1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2960 0.4578 1.9584 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5867 -0.9143 3.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1697 -1.1529 1.4118 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
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
28 31 1 0 0 0 0
22 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
34 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
21 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
12 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
65 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
68 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
77 79 1 0 0 0 0
71 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
49 17 1 0 0 0 0
80 63 1 0 0 0 0
31 24 1 0 0 0 0
44 32 1 0 0 0 0
41 35 1 0 0 0 0
1 83 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
2 86 1 0 0 0 0
2 87 1 0 0 0 0
3 88 1 0 0 0 0
3 89 1 0 0 0 0
4 90 1 0 0 0 0
4 91 1 0 0 0 0
5 92 1 0 0 0 0
5 93 1 0 0 0 0
6 94 1 0 0 0 0
6 95 1 0 0 0 0
7 96 1 0 0 0 0
7 97 1 0 0 0 0
8 98 1 0 0 0 0
8 99 1 0 0 0 0
9100 1 0 0 0 0
9101 1 0 0 0 0
10102 1 0 0 0 0
10103 1 0 0 0 0
11104 1 0 0 0 0
11105 1 0 0 0 0
12106 1 1 0 0 0
13107 1 0 0 0 0
13108 1 0 0 0 0
17109 1 1 0 0 0
18110 1 0 0 0 0
18111 1 0 0 0 0
20112 1 0 0 0 0
20113 1 0 0 0 0
20114 1 0 0 0 0
21115 1 1 0 0 0
22116 1 6 0 0 0
24117 1 6 0 0 0
25118 1 0 0 0 0
25119 1 0 0 0 0
26120 1 1 0 0 0
27121 1 0 0 0 0
28122 1 6 0 0 0
29123 1 0 0 0 0
29124 1 0 0 0 0
30125 1 0 0 0 0
30126 1 0 0 0 0
32127 1 1 0 0 0
34128 1 1 0 0 0
36129 1 0 0 0 0
37130 1 0 0 0 0
40131 1 0 0 0 0
43132 1 0 0 0 0
43133 1 0 0 0 0
44134 1 6 0 0 0
45135 1 0 0 0 0
48136 1 0 0 0 0
49137 1 1 0 0 0
52138 1 0 0 0 0
56139 1 0 0 0 0
56140 1 0 0 0 0
57141 1 6 0 0 0
58142 1 0 0 0 0
58143 1 0 0 0 0
58144 1 0 0 0 0
59145 1 0 0 0 0
59146 1 0 0 0 0
63147 1 1 0 0 0
65148 1 6 0 0 0
66149 1 0 0 0 0
66150 1 0 0 0 0
67151 1 0 0 0 0
67152 1 0 0 0 0
67153 1 0 0 0 0
68154 1 1 0 0 0
70155 1 0 0 0 0
70156 1 0 0 0 0
70157 1 0 0 0 0
71158 1 6 0 0 0
75159 1 0 0 0 0
75160 1 0 0 0 0
76161 1 0 0 0 0
76162 1 0 0 0 0
79163 1 0 0 0 0
80164 1 6 0 0 0
82165 1 0 0 0 0
82166 1 0 0 0 0
82167 1 0 0 0 0
M END
3D MOL for NP0020368 (Muraminomicin I)
RDKit 3D
167171 0 0 0 0 0 0 0 0999 V2000
11.3436 4.3760 1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2335 3.4214 0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9362 4.1446 0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8386 3.1941 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1432 2.3998 -0.9255 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0476 1.4452 -1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7191 2.0990 -1.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6824 1.0512 -1.9113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3107 1.6853 -2.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4207 0.5308 -2.5157 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0342 0.7474 -2.9060 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1007 1.4505 -1.9683 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3091 1.4888 -2.6680 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2847 2.1632 -1.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0374 3.3094 -1.3644 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4989 1.5901 -1.4202 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4479 2.1884 -0.5936 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6609 1.4393 0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4595 0.0264 0.5625 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1552 -0.5029 1.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5070 -0.6759 -0.0983 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0103 -1.5217 -1.2667 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0932 -2.1650 -1.8463 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3302 -1.7726 -3.1442 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2795 -2.9352 -4.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4426 -2.5964 -5.0567 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1660 -2.8121 -6.3888 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6673 -1.1423 -4.7113 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9811 -0.6212 -5.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0692 -1.4575 -4.7715 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6075 -1.1947 -3.3161 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9269 -2.4055 -0.7852 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2916 -3.3236 0.1825 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0966 -4.0177 0.3674 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2003 -5.1544 1.2098 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1692 -5.5291 1.9876 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2638 -6.6527 2.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4288 -7.3867 2.8370 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5461 -8.4177 3.5830 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4385 -6.9819 2.0459 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3250 -5.8823 1.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2767 -5.5140 0.5110 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6152 -4.3409 -1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3151 -3.2724 -1.8450 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3657 -2.5948 -2.5860 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.0037 4.6721 -0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
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82167 1 0
M END
3D SDF for NP0020368 (Muraminomicin I)
Mrv1652307042107513D
167171 0 0 0 0 999 V2000
11.3436 4.3760 1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2335 3.4214 0.9738 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9362 4.1446 0.7041 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8386 3.1941 0.3197 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1432 2.3998 -0.9255 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0476 1.4452 -1.2861 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7191 2.0990 -1.5716 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6824 1.0512 -1.9113 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3107 1.6853 -2.2275 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4207 0.5308 -2.5157 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0342 0.7474 -2.9060 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1007 1.4505 -1.9683 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3091 1.4888 -2.6680 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2847 2.1632 -1.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0374 3.3094 -1.3644 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4989 1.5901 -1.4202 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4479 2.1884 -0.5936 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6609 1.4393 0.7014 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4595 0.0264 0.5625 N 0 0 1 0 0 0 0 0 0 0 0 0
-4.1552 -0.5029 1.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5070 -0.6759 -0.0983 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0103 -1.5217 -1.2667 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0932 -2.1650 -1.8463 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3302 -1.7726 -3.1442 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2795 -2.9352 -4.1349 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4426 -2.5964 -5.0567 C 0 0 2 0 0 0 0 0 0 0 0 0
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-7.6673 -1.1423 -4.7113 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9811 -0.6212 -5.2128 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.2916 -3.3236 0.1825 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3657 -2.5948 -2.5860 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6532 0.1003 -0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7898 -0.4043 -0.2304 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6729 1.3196 -1.2472 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7923 2.4197 -1.2016 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6809 3.0086 -2.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2965 2.5369 -3.5274 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.5215 2.7644 -1.7634 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5724 3.2985 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2336 2.5589 0.4583 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0037 4.6721 -0.2256 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8676 5.1328 1.1715 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5941 5.0207 1.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8560 4.7835 2.1850 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1672 3.4728 2.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8098 3.1217 3.8366 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8338 2.4935 1.9497 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1239 1.2488 2.5800 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4719 1.0046 2.5888 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9234 -0.0920 3.2635 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9908 0.2559 4.7220 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4884 -0.8255 5.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9883 -1.2342 3.0501 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5873 -2.4902 3.0101 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8641 -3.3364 3.8406 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3157 -0.9735 1.6644 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6962 -2.1230 1.2144 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0233 -2.7560 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9457 -2.2199 -0.6474 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3242 -3.9798 -0.3906 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7490 -4.5383 -1.7050 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5547 -3.6709 -2.8623 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3601 -2.7519 -3.1375 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4644 -3.8289 -3.7093 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3054 0.1517 1.9912 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3846 -0.3764 2.9079 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1526 -0.4836 2.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3448 4.0057 1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1428 5.4216 1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3681 4.3685 2.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1356 2.6487 1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5774 2.9828 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1125 4.9557 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6670 4.6410 1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6817 2.5196 1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9004 3.7918 0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1092 1.8472 -0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3780 3.0941 -1.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3686 0.8897 -2.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9107 0.7417 -0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3936 2.7076 -0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8896 2.8090 -2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0595 0.4712 -2.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6183 0.3842 -1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0146 2.3223 -1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4728 2.3301 -3.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9283 -0.0253 -3.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4399 -0.1491 -1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5037 -0.2349 -3.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0443 1.2569 -3.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1021 0.8495 -1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1694 2.0777 -3.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0409 3.1878 -0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.9800 -1.2001 -5.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0886 -1.4319 -3.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1251 -1.7844 -0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3705 -3.2558 0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2395 -4.9694 1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4553 -6.9821 3.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3341 -7.5348 2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8822 -5.3681 -1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5170 -4.2780 -1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0600 -3.8009 -2.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1177 -1.7417 -2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4752 1.4510 -1.9309 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2657 3.2429 -0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7104 4.8208 -2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4836 5.4066 -0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1075 4.7900 -0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9639 6.3042 1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8591 5.7546 2.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1940 5.2397 0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8638 4.0100 1.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6628 5.4218 3.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8382 5.3021 1.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7878 1.3034 3.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9681 -0.3631 2.9437 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6074 1.1640 4.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9430 0.4878 5.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6942 -1.2471 6.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9656 -1.6761 5.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2911 -0.4768 6.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1531 -1.1825 3.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2903 -4.3614 3.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7352 -2.9113 4.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8072 -3.4097 3.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0943 -0.5307 1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2080 -3.8394 -0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4690 -4.7206 0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1909 -5.4944 -1.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8244 -4.8771 -1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0778 -3.1378 -4.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8176 0.3824 1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2960 0.4578 1.9584 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5867 -0.9143 3.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1697 -1.1529 1.4118 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
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29 30 1 0 0 0 0
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36 37 2 0 0 0 0
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38 39 2 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
34 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
21 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
12 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
65 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
68 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
77 79 1 0 0 0 0
71 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
49 17 1 0 0 0 0
80 63 1 0 0 0 0
31 24 1 0 0 0 0
44 32 1 0 0 0 0
41 35 1 0 0 0 0
1 83 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
2 86 1 0 0 0 0
2 87 1 0 0 0 0
3 88 1 0 0 0 0
3 89 1 0 0 0 0
4 90 1 0 0 0 0
4 91 1 0 0 0 0
5 92 1 0 0 0 0
5 93 1 0 0 0 0
6 94 1 0 0 0 0
6 95 1 0 0 0 0
7 96 1 0 0 0 0
7 97 1 0 0 0 0
8 98 1 0 0 0 0
8 99 1 0 0 0 0
9100 1 0 0 0 0
9101 1 0 0 0 0
10102 1 0 0 0 0
10103 1 0 0 0 0
11104 1 0 0 0 0
11105 1 0 0 0 0
12106 1 1 0 0 0
13107 1 0 0 0 0
13108 1 0 0 0 0
17109 1 1 0 0 0
18110 1 0 0 0 0
18111 1 0 0 0 0
20112 1 0 0 0 0
20113 1 0 0 0 0
20114 1 0 0 0 0
21115 1 1 0 0 0
22116 1 6 0 0 0
24117 1 6 0 0 0
25118 1 0 0 0 0
25119 1 0 0 0 0
26120 1 1 0 0 0
27121 1 0 0 0 0
28122 1 6 0 0 0
29123 1 0 0 0 0
29124 1 0 0 0 0
30125 1 0 0 0 0
30126 1 0 0 0 0
32127 1 1 0 0 0
34128 1 1 0 0 0
36129 1 0 0 0 0
37130 1 0 0 0 0
40131 1 0 0 0 0
43132 1 0 0 0 0
43133 1 0 0 0 0
44134 1 6 0 0 0
45135 1 0 0 0 0
48136 1 0 0 0 0
49137 1 1 0 0 0
52138 1 0 0 0 0
56139 1 0 0 0 0
56140 1 0 0 0 0
57141 1 6 0 0 0
58142 1 0 0 0 0
58143 1 0 0 0 0
58144 1 0 0 0 0
59145 1 0 0 0 0
59146 1 0 0 0 0
63147 1 1 0 0 0
65148 1 6 0 0 0
66149 1 0 0 0 0
66150 1 0 0 0 0
67151 1 0 0 0 0
67152 1 0 0 0 0
67153 1 0 0 0 0
68154 1 1 0 0 0
70155 1 0 0 0 0
70156 1 0 0 0 0
70157 1 0 0 0 0
71158 1 6 0 0 0
75159 1 0 0 0 0
75160 1 0 0 0 0
76161 1 0 0 0 0
76162 1 0 0 0 0
79163 1 0 0 0 0
80164 1 6 0 0 0
82165 1 0 0 0 0
82166 1 0 0 0 0
82167 1 0 0 0 0
M END
> <DATABASE_ID>
NP0020368
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])C(=O)O[C@@]1([H])[C@@]([H])(OC([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)O[C@@]([H])(C([H])([H])C(=O)O[C@]2([H])C([H])([H])N(C([H])([H])[H])[C@@]([H])(C(=O)N([H])[C@]2([H])C(=O)O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])N([H])[H])[C@@]([H])(O[H])C2([H])[H])[C@@]2([H])O[C@@]([H])(N3C([H])=C([H])C(=O)N([H])C3=O)C([H])([H])[C@]2([H])O[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])O[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]1([H])OC([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C54H85N5O23/c1-7-9-10-11-12-13-14-15-16-17-30(75-40(66)22-29(3)23-41(67)81-53-50(74-6)49(47(73-5)33(8-2)78-53)80-39(65)19-18-38(63)64)24-42(68)76-35-28-58(4)45(51(69)57-44(35)52(70)71)48(82-43-26-31(60)34(27-55)77-43)46-32(61)25-37(79-46)59-21-20-36(62)56-54(59)72/h20-21,29-35,37,43-50,53,60-61H,7-19,22-28,55H2,1-6H3,(H,57,69)(H,63,64)(H,70,71)(H,56,62,72)/t29-,30-,31+,32+,33+,34-,35-,37-,43+,44+,45-,46+,47+,48+,49-,50-,53+/m1/s1
> <INCHI_KEY>
YPACAOKDQABXNJ-UCIKJNSDSA-N
> <FORMULA>
C54H85N5O23
> <MOLECULAR_WEIGHT>
1172.286
> <EXACT_MASS>
1171.563534017
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
167
> <JCHEM_AVERAGE_POLARIZABILITY>
120.57606320309085
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,5S,6R)-2-[(S)-{[(2S,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy}[(2S,3S,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-6-{[(3R)-3-{[(3R)-5-{[(2S,3R,4R,5S,6S)-4-[(3-carboxypropanoyl)oxy]-6-ethyl-3,5-dimethoxyoxan-2-yl]oxy}-3-methyl-5-oxopentanoyl]oxy}tetradecanoyl]oxy}-1-methyl-3-oxo-1,4-diazepane-5-carboxylic acid
> <ALOGPS_LOGP>
0.15
> <JCHEM_LOGP>
-1.9139660744816374
> <ALOGPS_LOGS>
-3.98
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.614734861705859
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7360551779783298
> <JCHEM_PKA_STRONGEST_BASIC>
9.000322405334673
> <JCHEM_POLAR_SURFACE_AREA>
383.41
> <JCHEM_REFRACTIVITY>
277.7720000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.23e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,6R)-2-[(S)-{[(2S,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy}[(2S,3S,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-6-{[(3R)-3-{[(3R)-5-{[(2S,3R,4R,5S,6S)-4-[(3-carboxypropanoyl)oxy]-6-ethyl-3,5-dimethoxyoxan-2-yl]oxy}-3-methyl-5-oxopentanoyl]oxy}tetradecanoyl]oxy}-1-methyl-3-oxo-1,4-diazepane-5-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0020368 (Muraminomicin I)
RDKit 3D
167171 0 0 0 0 0 0 0 0999 V2000
11.3436 4.3760 1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2335 3.4214 0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9362 4.1446 0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8386 3.1941 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1432 2.3998 -0.9255 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0476 1.4452 -1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7191 2.0990 -1.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6824 1.0512 -1.9113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3107 1.6853 -2.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4207 0.5308 -2.5157 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0342 0.7474 -2.9060 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1007 1.4505 -1.9683 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3091 1.4888 -2.6680 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2847 2.1632 -1.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0374 3.3094 -1.3644 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4989 1.5901 -1.4202 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4479 2.1884 -0.5936 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6609 1.4393 0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4595 0.0264 0.5625 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1552 -0.5029 1.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5070 -0.6759 -0.0983 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0103 -1.5217 -1.2667 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0932 -2.1650 -1.8463 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3302 -1.7726 -3.1442 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2795 -2.9352 -4.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4426 -2.5964 -5.0567 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1660 -2.8121 -6.3888 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6673 -1.1423 -4.7113 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9811 -0.6212 -5.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0692 -1.4575 -4.7715 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6075 -1.1947 -3.3161 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9269 -2.4055 -0.7852 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2916 -3.3236 0.1825 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0966 -4.0177 0.3674 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2003 -5.1544 1.2098 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1692 -5.5291 1.9876 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2638 -6.6527 2.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4288 -7.3867 2.8370 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5461 -8.4177 3.5830 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4385 -6.9819 2.0459 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3250 -5.8823 1.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2767 -5.5140 0.5110 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6152 -4.3409 -1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3151 -3.2724 -1.8450 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3657 -2.5948 -2.5860 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6532 0.1003 -0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7898 -0.4043 -0.2304 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6729 1.3196 -1.2472 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7923 2.4197 -1.2016 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6809 3.0086 -2.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2965 2.5369 -3.5274 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8713 4.1124 -2.7399 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5215 2.7644 -1.7634 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5724 3.2985 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2336 2.5589 0.4583 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0037 4.6721 -0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8676 5.1328 1.1715 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5941 5.0207 1.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8560 4.7835 2.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1672 3.4728 2.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8098 3.1217 3.8366 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8338 2.4935 1.9497 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1239 1.2488 2.5800 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4719 1.0046 2.5888 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9234 -0.0920 3.2635 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9908 0.2559 4.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4884 -0.8255 5.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9883 -1.2342 3.0501 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5873 -2.4902 3.0101 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8641 -3.3364 3.8406 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3157 -0.9735 1.6644 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6962 -2.1230 1.2144 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0233 -2.7560 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9457 -2.2199 -0.6474 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3242 -3.9798 -0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7490 -4.5383 -1.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5547 -3.6709 -2.8623 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3601 -2.7519 -3.1375 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4644 -3.8289 -3.7093 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3054 0.1517 1.9912 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3846 -0.3764 2.9079 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1526 -0.4836 2.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3448 4.0057 1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1428 5.4216 1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3681 4.3685 2.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1356 2.6487 1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5774 2.9828 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1125 4.9557 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6670 4.6410 1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6817 2.5196 1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9004 3.7918 0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1092 1.8472 -0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3780 3.0941 -1.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3686 0.8897 -2.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9107 0.7417 -0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3936 2.7076 -0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8896 2.8090 -2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0595 0.4712 -2.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6183 0.3842 -1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0146 2.3223 -1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4728 2.3301 -3.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9283 -0.0253 -3.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4399 -0.1491 -1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5037 -0.2349 -3.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0443 1.2569 -3.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1021 0.8495 -1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1694 2.0777 -3.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5846 0.4706 -2.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0409 3.1878 -0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9474 1.8220 1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6644 1.7039 1.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9033 -1.3224 2.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1220 -0.8577 1.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3279 0.2302 2.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8693 -1.4517 0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5999 -0.8359 -2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6237 -1.0103 -3.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3922 -3.9045 -3.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3437 -2.9462 -4.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3377 -3.1971 -4.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3590 -3.7658 -6.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8286 -0.5503 -5.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0637 0.4315 -4.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9478 -0.6888 -6.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9800 -1.2001 -5.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0886 -1.4319 -3.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1251 -1.7844 -0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0020368 (Muraminomicin I)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 11.344 4.376 1.380 0.00 0.00 C+0 HETATM 2 C UNK 0 10.233 3.421 0.974 0.00 0.00 C+0 HETATM 3 C UNK 0 8.936 4.145 0.704 0.00 0.00 C+0 HETATM 4 C UNK 0 7.839 3.194 0.320 0.00 0.00 C+0 HETATM 5 C UNK 0 8.143 2.400 -0.926 0.00 0.00 C+0 HETATM 6 C UNK 0 7.048 1.445 -1.286 0.00 0.00 C+0 HETATM 7 C UNK 0 5.719 2.099 -1.572 0.00 0.00 C+0 HETATM 8 C UNK 0 4.682 1.051 -1.911 0.00 0.00 C+0 HETATM 9 C UNK 0 3.311 1.685 -2.228 0.00 0.00 C+0 HETATM 10 C UNK 0 2.421 0.531 -2.516 0.00 0.00 C+0 HETATM 11 C UNK 0 1.034 0.747 -2.906 0.00 0.00 C+0 HETATM 12 C UNK 0 0.101 1.450 -1.968 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.309 1.489 -2.668 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.285 2.163 -1.801 0.00 0.00 C+0 HETATM 15 O UNK 0 -2.037 3.309 -1.364 0.00 0.00 O+0 HETATM 16 O UNK 0 -3.499 1.590 -1.420 0.00 0.00 O+0 HETATM 17 C UNK 0 -4.448 2.188 -0.594 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.661 1.439 0.701 0.00 0.00 C+0 HETATM 19 N UNK 0 -4.460 0.026 0.563 0.00 0.00 N+0 HETATM 20 C UNK 0 -4.155 -0.503 1.879 0.00 0.00 C+0 HETATM 21 C UNK 0 -5.507 -0.676 -0.098 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.010 -1.522 -1.267 0.00 0.00 C+0 HETATM 23 O UNK 0 -6.093 -2.165 -1.846 0.00 0.00 O+0 HETATM 24 C UNK 0 -6.330 -1.773 -3.144 0.00 0.00 C+0 HETATM 25 C UNK 0 -6.279 -2.935 -4.135 0.00 0.00 C+0 HETATM 26 C UNK 0 -7.443 -2.596 -5.057 0.00 0.00 C+0 HETATM 27 O UNK 0 -7.166 -2.812 -6.389 0.00 0.00 O+0 HETATM 28 C UNK 0 -7.667 -1.142 -4.711 0.00 0.00 C+0 HETATM 29 C UNK 0 -8.981 -0.621 -5.213 0.00 0.00 C+0 HETATM 30 N UNK 0 -10.069 -1.458 -4.771 0.00 0.00 N+0 HETATM 31 O UNK 0 -7.607 -1.195 -3.316 0.00 0.00 O+0 HETATM 32 C UNK 0 -3.927 -2.406 -0.785 0.00 0.00 C+0 HETATM 33 O UNK 0 -4.292 -3.324 0.183 0.00 0.00 O+0 HETATM 34 C UNK 0 -3.097 -4.018 0.367 0.00 0.00 C+0 HETATM 35 N UNK 0 -3.200 -5.154 1.210 0.00 0.00 N+0 HETATM 36 C UNK 0 -2.169 -5.529 1.988 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.264 -6.653 2.816 0.00 0.00 C+0 HETATM 38 C UNK 0 -3.429 -7.387 2.837 0.00 0.00 C+0 HETATM 39 O UNK 0 -3.546 -8.418 3.583 0.00 0.00 O+0 HETATM 40 N UNK 0 -4.439 -6.982 2.046 0.00 0.00 N+0 HETATM 41 C UNK 0 -4.325 -5.882 1.245 0.00 0.00 C+0 HETATM 42 O UNK 0 -5.277 -5.514 0.511 0.00 0.00 O+0 HETATM 43 C UNK 0 -2.615 -4.341 -1.029 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.315 -3.272 -1.845 0.00 0.00 C+0 HETATM 45 O UNK 0 -2.366 -2.595 -2.586 0.00 0.00 O+0 HETATM 46 C UNK 0 -6.653 0.100 -0.537 0.00 0.00 C+0 HETATM 47 O UNK 0 -7.790 -0.404 -0.230 0.00 0.00 O+0 HETATM 48 N UNK 0 -6.673 1.320 -1.247 0.00 0.00 N+0 HETATM 49 C UNK 0 -5.792 2.420 -1.202 0.00 0.00 C+0 HETATM 50 C UNK 0 -5.681 3.009 -2.553 0.00 0.00 C+0 HETATM 51 O UNK 0 -6.297 2.537 -3.527 0.00 0.00 O+0 HETATM 52 O UNK 0 -4.871 4.112 -2.740 0.00 0.00 O+0 HETATM 53 O UNK 0 0.522 2.764 -1.763 0.00 0.00 O+0 HETATM 54 C UNK 0 0.572 3.299 -0.468 0.00 0.00 C+0 HETATM 55 O UNK 0 0.234 2.559 0.458 0.00 0.00 O+0 HETATM 56 C UNK 0 1.004 4.672 -0.226 0.00 0.00 C+0 HETATM 57 C UNK 0 0.868 5.133 1.172 0.00 0.00 C+0 HETATM 58 C UNK 0 -0.594 5.021 1.616 0.00 0.00 C+0 HETATM 59 C UNK 0 1.856 4.784 2.185 0.00 0.00 C+0 HETATM 60 C UNK 0 2.167 3.473 2.640 0.00 0.00 C+0 HETATM 61 O UNK 0 1.810 3.122 3.837 0.00 0.00 O+0 HETATM 62 O UNK 0 2.834 2.494 1.950 0.00 0.00 O+0 HETATM 63 C UNK 0 3.124 1.249 2.580 0.00 0.00 C+0 HETATM 64 O UNK 0 4.472 1.005 2.589 0.00 0.00 O+0 HETATM 65 C UNK 0 4.923 -0.092 3.264 0.00 0.00 C+0 HETATM 66 C UNK 0 4.991 0.256 4.722 0.00 0.00 C+0 HETATM 67 C UNK 0 5.488 -0.826 5.617 0.00 0.00 C+0 HETATM 68 C UNK 0 3.988 -1.234 3.050 0.00 0.00 C+0 HETATM 69 O UNK 0 4.587 -2.490 3.010 0.00 0.00 O+0 HETATM 70 C UNK 0 3.864 -3.336 3.841 0.00 0.00 C+0 HETATM 71 C UNK 0 3.316 -0.974 1.664 0.00 0.00 C+0 HETATM 72 O UNK 0 2.696 -2.123 1.214 0.00 0.00 O+0 HETATM 73 C UNK 0 3.023 -2.756 0.031 0.00 0.00 C+0 HETATM 74 O UNK 0 3.946 -2.220 -0.647 0.00 0.00 O+0 HETATM 75 C UNK 0 2.324 -3.980 -0.391 0.00 0.00 C+0 HETATM 76 C UNK 0 2.749 -4.538 -1.705 0.00 0.00 C+0 HETATM 77 C UNK 0 2.555 -3.671 -2.862 0.00 0.00 C+0 HETATM 78 O UNK 0 3.360 -2.752 -3.138 0.00 0.00 O+0 HETATM 79 O UNK 0 1.464 -3.829 -3.709 0.00 0.00 O+0 HETATM 80 C UNK 0 2.305 0.152 1.991 0.00 0.00 C+0 HETATM 81 O UNK 0 1.385 -0.376 2.908 0.00 0.00 O+0 HETATM 82 C UNK 0 0.153 -0.484 2.304 0.00 0.00 C+0 HETATM 83 H UNK 0 12.345 4.006 1.072 0.00 0.00 H+0 HETATM 84 H UNK 0 11.143 5.422 1.085 0.00 0.00 H+0 HETATM 85 H UNK 0 11.368 4.369 2.509 0.00 0.00 H+0 HETATM 86 H UNK 0 10.136 2.649 1.746 0.00 0.00 H+0 HETATM 87 H UNK 0 10.577 2.983 0.003 0.00 0.00 H+0 HETATM 88 H UNK 0 9.113 4.956 -0.022 0.00 0.00 H+0 HETATM 89 H UNK 0 8.667 4.641 1.673 0.00 0.00 H+0 HETATM 90 H UNK 0 7.682 2.520 1.203 0.00 0.00 H+0 HETATM 91 H UNK 0 6.900 3.792 0.128 0.00 0.00 H+0 HETATM 92 H UNK 0 9.109 1.847 -0.763 0.00 0.00 H+0 HETATM 93 H UNK 0 8.378 3.094 -1.782 0.00 0.00 H+0 HETATM 94 H UNK 0 7.369 0.890 -2.202 0.00 0.00 H+0 HETATM 95 H UNK 0 6.911 0.742 -0.443 0.00 0.00 H+0 HETATM 96 H UNK 0 5.394 2.708 -0.696 0.00 0.00 H+0 HETATM 97 H UNK 0 5.890 2.809 -2.409 0.00 0.00 H+0 HETATM 98 H UNK 0 5.059 0.471 -2.776 0.00 0.00 H+0 HETATM 99 H UNK 0 4.618 0.384 -1.057 0.00 0.00 H+0 HETATM 100 H UNK 0 3.015 2.322 -1.400 0.00 0.00 H+0 HETATM 101 H UNK 0 3.473 2.330 -3.109 0.00 0.00 H+0 HETATM 102 H UNK 0 2.928 -0.025 -3.374 0.00 0.00 H+0 HETATM 103 H UNK 0 2.440 -0.149 -1.609 0.00 0.00 H+0 HETATM 104 H UNK 0 0.504 -0.235 -3.172 0.00 0.00 H+0 HETATM 105 H UNK 0 1.044 1.257 -3.918 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.102 0.850 -1.089 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.169 2.078 -3.594 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.585 0.471 -2.945 0.00 0.00 H+0 HETATM 109 H UNK 0 -4.041 3.188 -0.308 0.00 0.00 H+0 HETATM 110 H UNK 0 -3.947 1.822 1.476 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.664 1.704 1.092 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.903 -1.322 2.075 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.122 -0.858 1.968 0.00 0.00 H+0 HETATM 114 H UNK 0 -4.328 0.230 2.690 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.869 -1.452 0.645 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.600 -0.836 -2.013 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.624 -1.010 -3.534 0.00 0.00 H+0 HETATM 118 H UNK 0 -6.392 -3.905 -3.631 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.344 -2.946 -4.704 0.00 0.00 H+0 HETATM 120 H UNK 0 -8.338 -3.197 -4.718 0.00 0.00 H+0 HETATM 121 H UNK 0 -7.359 -3.766 -6.593 0.00 0.00 H+0 HETATM 122 H UNK 0 -6.829 -0.550 -5.072 0.00 0.00 H+0 HETATM 123 H UNK 0 -9.064 0.432 -4.951 0.00 0.00 H+0 HETATM 124 H UNK 0 -8.948 -0.689 -6.326 0.00 0.00 H+0 HETATM 125 H UNK 0 -10.980 -1.200 -5.179 0.00 0.00 H+0 HETATM 126 H UNK 0 -10.089 -1.432 -3.715 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.125 -1.784 -0.359 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.370 -3.256 0.773 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.240 -4.969 1.994 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.455 -6.982 3.453 0.00 0.00 H+0 HETATM 131 H UNK 0 -5.334 -7.535 2.054 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.882 -5.368 -1.347 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.517 -4.278 -1.093 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.060 -3.801 -2.474 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.118 -1.742 -2.146 0.00 0.00 H+0 HETATM 136 H UNK 0 -7.475 1.451 -1.931 0.00 0.00 H+0 HETATM 137 H UNK 0 -6.266 3.243 -0.576 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.710 4.821 -2.036 0.00 0.00 H+0 HETATM 139 H UNK 0 0.484 5.407 -0.898 0.00 0.00 H+0 HETATM 140 H UNK 0 2.107 4.790 -0.492 0.00 0.00 H+0 HETATM 141 H UNK 0 0.964 6.304 1.076 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.859 5.755 2.381 0.00 0.00 H+0 HETATM 143 H UNK 0 -1.194 5.240 0.704 0.00 0.00 H+0 HETATM 144 H UNK 0 -0.864 4.010 1.931 0.00 0.00 H+0 HETATM 145 H UNK 0 1.663 5.422 3.139 0.00 0.00 H+0 HETATM 146 H UNK 0 2.838 5.302 1.853 0.00 0.00 H+0 HETATM 147 H UNK 0 2.788 1.303 3.665 0.00 0.00 H+0 HETATM 148 H UNK 0 5.968 -0.363 2.944 0.00 0.00 H+0 HETATM 149 H UNK 0 5.607 1.164 4.914 0.00 0.00 H+0 HETATM 150 H UNK 0 3.943 0.488 5.070 0.00 0.00 H+0 HETATM 151 H UNK 0 4.694 -1.247 6.293 0.00 0.00 H+0 HETATM 152 H UNK 0 5.966 -1.676 5.052 0.00 0.00 H+0 HETATM 153 H UNK 0 6.291 -0.477 6.329 0.00 0.00 H+0 HETATM 154 H UNK 0 3.153 -1.183 3.768 0.00 0.00 H+0 HETATM 155 H UNK 0 4.290 -4.361 3.870 0.00 0.00 H+0 HETATM 156 H UNK 0 3.735 -2.911 4.845 0.00 0.00 H+0 HETATM 157 H UNK 0 2.807 -3.410 3.430 0.00 0.00 H+0 HETATM 158 H UNK 0 4.094 -0.531 1.047 0.00 0.00 H+0 HETATM 159 H UNK 0 1.208 -3.839 -0.414 0.00 0.00 H+0 HETATM 160 H UNK 0 2.469 -4.721 0.445 0.00 0.00 H+0 HETATM 161 H UNK 0 2.191 -5.494 -1.918 0.00 0.00 H+0 HETATM 162 H UNK 0 3.824 -4.877 -1.632 0.00 0.00 H+0 HETATM 163 H UNK 0 1.078 -3.138 -4.313 0.00 0.00 H+0 HETATM 164 H UNK 0 1.818 0.382 1.075 0.00 0.00 H+0 HETATM 165 H UNK 0 -0.296 0.458 1.958 0.00 0.00 H+0 HETATM 166 H UNK 0 -0.587 -0.914 3.032 0.00 0.00 H+0 HETATM 167 H UNK 0 0.170 -1.153 1.412 0.00 0.00 H+0 CONECT 1 2 83 84 85 CONECT 2 1 3 86 87 CONECT 3 2 4 88 89 CONECT 4 3 5 90 91 CONECT 5 4 6 92 93 CONECT 6 5 7 94 95 CONECT 7 6 8 96 97 CONECT 8 7 9 98 99 CONECT 9 8 10 100 101 CONECT 10 9 11 102 103 CONECT 11 10 12 104 105 CONECT 12 11 13 53 106 CONECT 13 12 14 107 108 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 CONECT 17 16 18 49 109 CONECT 18 17 19 110 111 CONECT 19 18 20 21 CONECT 20 19 112 113 114 CONECT 21 19 22 46 115 CONECT 22 21 23 32 116 CONECT 23 22 24 CONECT 24 23 25 31 117 CONECT 25 24 26 118 119 CONECT 26 25 27 28 120 CONECT 27 26 121 CONECT 28 26 29 31 122 CONECT 29 28 30 123 124 CONECT 30 29 125 126 CONECT 31 28 24 CONECT 32 22 33 44 127 CONECT 33 32 34 CONECT 34 33 35 43 128 CONECT 35 34 36 41 CONECT 36 35 37 129 CONECT 37 36 38 130 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 131 CONECT 41 40 42 35 CONECT 42 41 CONECT 43 34 44 132 133 CONECT 44 43 45 32 134 CONECT 45 44 135 CONECT 46 21 47 48 CONECT 47 46 CONECT 48 46 49 136 CONECT 49 48 50 17 137 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 138 CONECT 53 12 54 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 139 140 CONECT 57 56 58 59 141 CONECT 58 57 142 143 144 CONECT 59 57 60 145 146 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 CONECT 63 62 64 80 147 CONECT 64 63 65 CONECT 65 64 66 68 148 CONECT 66 65 67 149 150 CONECT 67 66 151 152 153 CONECT 68 65 69 71 154 CONECT 69 68 70 CONECT 70 69 155 156 157 CONECT 71 68 72 80 158 CONECT 72 71 73 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 159 160 CONECT 76 75 77 161 162 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 163 CONECT 80 71 81 63 164 CONECT 81 80 82 CONECT 82 81 165 166 167 CONECT 83 1 CONECT 84 1 CONECT 85 1 CONECT 86 2 CONECT 87 2 CONECT 88 3 CONECT 89 3 CONECT 90 4 CONECT 91 4 CONECT 92 5 CONECT 93 5 CONECT 94 6 CONECT 95 6 CONECT 96 7 CONECT 97 7 CONECT 98 8 CONECT 99 8 CONECT 100 9 CONECT 101 9 CONECT 102 10 CONECT 103 10 CONECT 104 11 CONECT 105 11 CONECT 106 12 CONECT 107 13 CONECT 108 13 CONECT 109 17 CONECT 110 18 CONECT 111 18 CONECT 112 20 CONECT 113 20 CONECT 114 20 CONECT 115 21 CONECT 116 22 CONECT 117 24 CONECT 118 25 CONECT 119 25 CONECT 120 26 CONECT 121 27 CONECT 122 28 CONECT 123 29 CONECT 124 29 CONECT 125 30 CONECT 126 30 CONECT 127 32 CONECT 128 34 CONECT 129 36 CONECT 130 37 CONECT 131 40 CONECT 132 43 CONECT 133 43 CONECT 134 44 CONECT 135 45 CONECT 136 48 CONECT 137 49 CONECT 138 52 CONECT 139 56 CONECT 140 56 CONECT 141 57 CONECT 142 58 CONECT 143 58 CONECT 144 58 CONECT 145 59 CONECT 146 59 CONECT 147 63 CONECT 148 65 CONECT 149 66 CONECT 150 66 CONECT 151 67 CONECT 152 67 CONECT 153 67 CONECT 154 68 CONECT 155 70 CONECT 156 70 CONECT 157 70 CONECT 158 71 CONECT 159 75 CONECT 160 75 CONECT 161 76 CONECT 162 76 CONECT 163 79 CONECT 164 80 CONECT 165 82 CONECT 166 82 CONECT 167 82 MASTER 0 0 0 0 0 0 0 0 167 0 342 0 END SMILES for NP0020368 (Muraminomicin I)[H]OC(=O)C([H])([H])C([H])([H])C(=O)O[C@@]1([H])[C@@]([H])(OC([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)O[C@@]([H])(C([H])([H])C(=O)O[C@]2([H])C([H])([H])N(C([H])([H])[H])[C@@]([H])(C(=O)N([H])[C@]2([H])C(=O)O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])N([H])[H])[C@@]([H])(O[H])C2([H])[H])[C@@]2([H])O[C@@]([H])(N3C([H])=C([H])C(=O)N([H])C3=O)C([H])([H])[C@]2([H])O[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])O[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]1([H])OC([H])([H])[H] INCHI for NP0020368 (Muraminomicin I)InChI=1S/C54H85N5O23/c1-7-9-10-11-12-13-14-15-16-17-30(75-40(66)22-29(3)23-41(67)81-53-50(74-6)49(47(73-5)33(8-2)78-53)80-39(65)19-18-38(63)64)24-42(68)76-35-28-58(4)45(51(69)57-44(35)52(70)71)48(82-43-26-31(60)34(27-55)77-43)46-32(61)25-37(79-46)59-21-20-36(62)56-54(59)72/h20-21,29-35,37,43-50,53,60-61H,7-19,22-28,55H2,1-6H3,(H,57,69)(H,63,64)(H,70,71)(H,56,62,72)/t29-,30-,31+,32+,33+,34-,35-,37-,43+,44+,45-,46+,47+,48+,49-,50-,53+/m1/s1 3D Structure for NP0020368 (Muraminomicin I) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C54H85N5O23 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1172.2860 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1171.56353 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,5S,6R)-2-[(S)-{[(2S,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy}[(2S,3S,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-6-{[(3R)-3-{[(3R)-5-{[(2S,3R,4R,5S,6S)-4-[(3-carboxypropanoyl)oxy]-6-ethyl-3,5-dimethoxyoxan-2-yl]oxy}-3-methyl-5-oxopentanoyl]oxy}tetradecanoyl]oxy}-1-methyl-3-oxo-1,4-diazepane-5-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,5S,6R)-2-[(S)-{[(2S,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy}[(2S,3S,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-6-{[(3R)-3-{[(3R)-5-{[(2S,3R,4R,5S,6S)-4-[(3-carboxypropanoyl)oxy]-6-ethyl-3,5-dimethoxyoxan-2-yl]oxy}-3-methyl-5-oxopentanoyl]oxy}tetradecanoyl]oxy}-1-methyl-3-oxo-1,4-diazepane-5-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCC(CC(=O)OC1CN(C)C(C(O[C@H]2C[C@H](O)[C@@H](CN)O2)[C@H]2O[C@H](C[C@@H]2O)N2C=CC(=O)NC2=O)C(=O)NC1C(O)=O)OC(=O)CC(C)CC(=O)O[C@@H]1O[C@@H](CC)[C@H](OC)[C@@H](OC(=O)CCC(O)=O)[C@H]1OC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H85N5O23/c1-7-9-10-11-12-13-14-15-16-17-30(75-40(66)22-29(3)23-41(67)81-53-50(74-6)49(47(73-5)33(8-2)78-53)80-39(65)19-18-38(63)64)24-42(68)76-35-28-58(4)45(51(69)57-44(35)52(70)71)48(82-43-26-31(60)34(27-55)77-43)46-32(61)25-37(79-46)59-21-20-36(62)56-54(59)72/h20-21,29-35,37,43-50,53,60-61H,7-19,22-28,55H2,1-6H3,(H,57,69)(H,63,64)(H,70,71)(H,56,62,72)/t29?,30?,31-,32-,33-,34+,35?,37+,43-,44?,45?,46-,47-,48?,49+,50+,53-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YPACAOKDQABXNJ-UCIKJNSDSA-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 | NPA024943 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 145720722 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
