Showing NP-Card for Muraminomicin E2 (NP0020364)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 05:48:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:33:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0020364 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Muraminomicin E2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Muraminomicin E2 is found in Streptosporangium. Based on a literature review very few articles have been published on 2-({[(2S,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy}[(2S,3S,5R)-3-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methyl)-6-{[(7Z)-3-{[5-({4-[(3-carboxypropanoyl)oxy]-6-ethyl-3,5-dimethoxyoxan-2-yl}oxy)-3-methyl-5-oxopentanoyl]oxy}pentadec-7-enoyl]oxy}-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0020364 (Muraminomicin E2)
Mrv1652307042107513D
171175 0 0 0 0 999 V2000
-7.3282 2.1561 -2.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2715 1.8678 -3.6741 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4630 2.9129 -4.3851 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0140 2.9686 -3.8647 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3338 4.0273 -4.6743 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9167 4.2454 -4.4178 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3640 4.7238 -3.1419 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5209 3.9776 -1.9148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4692 3.4773 -1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0546 3.5584 -1.6099 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7110 4.2498 -0.4600 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1773 4.2904 -0.7694 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0527 4.8890 0.2623 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5340 4.8419 -0.2357 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8823 3.4286 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7745 2.9896 -1.6594 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3208 2.5361 0.4678 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5995 1.2258 0.1403 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7016 0.2456 0.8612 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0428 -0.6766 0.0257 N 0 0 1 0 0 0 0 0 0 0 0 0
2.6532 -0.3836 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6563 -1.0070 -1.1930 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0538 -2.2355 -1.8655 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6958 -1.9674 -2.1559 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4669 -1.7962 -3.5196 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2931 -2.5877 -3.9685 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7163 -1.7956 -5.1010 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9795 -2.3779 -6.3355 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4397 -0.4977 -5.0063 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4928 0.6812 -5.1061 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2016 0.7058 -6.3696 N 0 0 2 0 0 0 0 0 0 0 0 0
2.0622 -0.4570 -3.7649 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2730 -3.4878 -1.1180 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6331 -3.5205 0.1273 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5666 -4.8726 0.4686 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5143 -5.1049 1.4190 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0534 -4.0620 2.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0524 -4.2145 3.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5086 -5.4606 3.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4128 -5.6118 4.1146 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9658 -6.4770 2.5359 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9652 -6.2971 1.6185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3270 -7.3153 0.9854 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2605 -5.6131 -0.7970 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7799 -4.6828 -1.8769 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7695 -5.2857 -2.6457 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1085 -1.1946 -1.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6621 -2.0797 -1.8615 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1376 -0.5449 -0.3374 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3917 -1.2457 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0208 0.7566 0.3175 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4281 0.6975 1.7202 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4076 1.7316 2.4192 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8390 -0.4860 2.3005 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0132 4.2677 1.5297 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7944 4.9684 2.7218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6171 6.2159 2.5623 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7577 4.4162 4.0659 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3917 3.8881 4.4948 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5239 3.3581 5.8945 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0771 2.7842 3.5144 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2232 2.1280 3.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7739 2.2738 4.8744 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8838 1.3748 2.7987 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1146 0.7407 2.9923 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1180 1.3441 2.1952 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3088 0.7340 2.5056 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3123 1.8508 2.8235 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5101 2.7683 1.6591 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2735 -0.2608 3.6187 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5448 -0.8930 3.6060 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1613 -0.7689 4.8345 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2812 -1.3533 3.2991 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9160 -2.2781 2.4225 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8885 -3.6227 2.7646 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3055 -3.9604 3.8144 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5414 -4.6434 1.8918 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3018 -6.0247 2.4545 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9501 -7.0237 1.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8056 -8.2408 1.8472 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6886 -6.5882 0.4847 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0873 -0.7068 2.6059 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2066 -0.8691 1.2171 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1017 -1.5372 0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1181 1.5355 -1.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5713 3.2093 -2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3733 1.8335 -1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3070 1.9091 -4.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8110 0.8692 -3.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4097 2.7112 -5.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9807 3.8910 -4.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0336 3.2506 -2.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6113 1.9506 -4.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4683 3.7071 -5.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9421 4.9855 -4.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5698 5.0231 -5.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3101 3.3072 -4.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2638 4.9442 -3.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8411 5.7643 -2.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4738 3.7995 -1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6990 2.9154 -0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3167 2.4876 -1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1809 4.0301 -2.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5120 3.7131 0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2965 5.2861 -0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5552 3.2616 -1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2729 4.8226 -1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8557 5.9657 0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1139 5.3135 0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6425 5.4462 -1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4391 1.1346 -0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3392 -0.3209 1.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9534 0.8681 1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9865 -1.2483 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3850 0.1460 0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4137 0.3910 -0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3804 -0.1943 -1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5549 -2.2912 -2.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4231 -1.9898 -4.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5491 -3.6052 -4.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5613 -2.6512 -3.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3877 -1.6536 -4.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1464 -2.3543 -6.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1574 -0.3750 -5.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0636 1.6363 -4.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2613 0.6894 -4.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3864 0.2615 -7.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5289 1.6381 -6.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3391 -3.6926 -0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5624 -5.2074 0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4726 -3.0978 2.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6904 -3.3814 3.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5452 -7.4293 2.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1757 -5.7736 -0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8112 -6.5742 -0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9536 -4.4224 -2.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4091 -5.5817 -3.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8543 -1.4132 -1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0877 -0.5968 0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2776 -2.2129 0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7051 1.4914 -0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2479 -1.1214 2.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0947 5.2206 4.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4922 3.5848 4.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6302 4.7081 4.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7955 2.2663 5.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5940 3.4728 6.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4088 3.8225 6.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2756 3.1006 2.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8492 1.9736 3.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4332 0.8507 4.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7200 0.2019 1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9964 2.4468 3.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3011 1.4210 3.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9826 3.6995 2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5679 3.0157 1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1820 2.3005 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1816 0.1559 4.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1504 -1.2296 4.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2588 0.2843 5.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5238 -1.3660 5.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8747 -1.8788 4.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2104 -4.5328 0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6572 -4.5087 1.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2086 -6.2161 2.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7167 -6.1010 3.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5426 -6.8979 -0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1401 -1.1553 2.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1665 -1.6887 -0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9945 -2.5605 1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1696 -0.9570 0.8840 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 2 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 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 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
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
29 32 1 0 0 0 0
23 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
45 46 1 0 0 0 0
22 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
13 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
62 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
67 68 1 0 0 0 0
68 69 1 0 0 0 0
67 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
75 76 2 0 0 0 0
75 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
79 81 1 0 0 0 0
73 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
51 18 1 0 0 0 0
82 65 1 0 0 0 0
32 25 1 0 0 0 0
45 33 1 0 0 0 0
42 36 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
2 88 1 0 0 0 0
2 89 1 0 0 0 0
3 90 1 0 0 0 0
3 91 1 0 0 0 0
4 92 1 0 0 0 0
4 93 1 0 0 0 0
5 94 1 0 0 0 0
5 95 1 0 0 0 0
6 96 1 0 0 0 0
6 97 1 0 0 0 0
7 98 1 0 0 0 0
7 99 1 0 0 0 0
8100 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 0 0 0 0
12107 1 0 0 0 0
13108 1 1 0 0 0
14109 1 0 0 0 0
14110 1 0 0 0 0
18111 1 6 0 0 0
19112 1 0 0 0 0
19113 1 0 0 0 0
21114 1 0 0 0 0
21115 1 0 0 0 0
21116 1 0 0 0 0
22117 1 6 0 0 0
23118 1 6 0 0 0
25119 1 6 0 0 0
26120 1 0 0 0 0
26121 1 0 0 0 0
27122 1 1 0 0 0
28123 1 0 0 0 0
29124 1 6 0 0 0
30125 1 0 0 0 0
30126 1 0 0 0 0
31127 1 0 0 0 0
31128 1 0 0 0 0
33129 1 1 0 0 0
35130 1 1 0 0 0
37131 1 0 0 0 0
38132 1 0 0 0 0
41133 1 0 0 0 0
44134 1 0 0 0 0
44135 1 0 0 0 0
45136 1 6 0 0 0
46137 1 0 0 0 0
50138 1 0 0 0 0
50139 1 0 0 0 0
50140 1 0 0 0 0
51141 1 6 0 0 0
54142 1 0 0 0 0
58143 1 0 0 0 0
58144 1 0 0 0 0
59145 1 1 0 0 0
60146 1 0 0 0 0
60147 1 0 0 0 0
60148 1 0 0 0 0
61149 1 0 0 0 0
61150 1 0 0 0 0
65151 1 1 0 0 0
67152 1 6 0 0 0
68153 1 0 0 0 0
68154 1 0 0 0 0
69155 1 0 0 0 0
69156 1 0 0 0 0
69157 1 0 0 0 0
70158 1 1 0 0 0
72159 1 0 0 0 0
72160 1 0 0 0 0
72161 1 0 0 0 0
73162 1 1 0 0 0
77163 1 0 0 0 0
77164 1 0 0 0 0
78165 1 0 0 0 0
78166 1 0 0 0 0
81167 1 0 0 0 0
82168 1 1 0 0 0
84169 1 0 0 0 0
84170 1 0 0 0 0
84171 1 0 0 0 0
M END
3D MOL for NP0020364 (Muraminomicin E2)
RDKit 3D
171175 0 0 0 0 0 0 0 0999 V2000
-7.3282 2.1561 -2.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2715 1.8678 -3.6741 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4630 2.9129 -4.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0140 2.9686 -3.8647 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3338 4.0273 -4.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9167 4.2454 -4.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3640 4.7238 -3.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5209 3.9776 -1.9148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4692 3.4773 -1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0546 3.5584 -1.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7110 4.2498 -0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1773 4.2904 -0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0527 4.8890 0.2623 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5340 4.8419 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8823 3.4286 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7745 2.9896 -1.6594 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3208 2.5361 0.4678 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5995 1.2258 0.1403 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7016 0.2456 0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0428 -0.6766 0.0257 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6532 -0.3836 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6563 -1.0070 -1.1930 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0538 -2.2355 -1.8655 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6958 -1.9674 -2.1559 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4669 -1.7962 -3.5196 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2931 -2.5877 -3.9685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7163 -1.7956 -5.1010 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9795 -2.3779 -6.3355 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4397 -0.4977 -5.0063 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4928 0.6812 -5.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2016 0.7058 -6.3696 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0622 -0.4570 -3.7649 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2730 -3.4878 -1.1180 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6331 -3.5205 0.1273 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5666 -4.8726 0.4686 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5143 -5.1049 1.4190 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0534 -4.0620 2.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0524 -4.2145 3.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5086 -5.4606 3.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4128 -5.6118 4.1146 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9658 -6.4770 2.5359 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9652 -6.2971 1.6185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3270 -7.3153 0.9854 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2605 -5.6131 -0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7799 -4.6828 -1.8769 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7695 -5.2857 -2.6457 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1085 -1.1946 -1.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6621 -2.0797 -1.8615 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1376 -0.5449 -0.3374 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3917 -1.2457 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0208 0.7566 0.3175 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4281 0.6975 1.7202 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4076 1.7316 2.4192 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8390 -0.4860 2.3005 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0132 4.2677 1.5297 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7944 4.9684 2.7218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6171 6.2159 2.5623 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7577 4.4162 4.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3917 3.8881 4.4948 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5239 3.3581 5.8945 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0771 2.7842 3.5144 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2232 2.1280 3.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7739 2.2738 4.8744 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8838 1.3748 2.7987 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1146 0.7407 2.9923 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1180 1.3441 2.1952 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3088 0.7340 2.5056 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3123 1.8508 2.8235 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5101 2.7683 1.6591 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2735 -0.2608 3.6187 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5448 -0.8930 3.6060 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1613 -0.7689 4.8345 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2812 -1.3533 3.2991 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9160 -2.2781 2.4225 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8885 -3.6227 2.7646 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3055 -3.9604 3.8144 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5414 -4.6434 1.8918 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3018 -6.0247 2.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9501 -7.0237 1.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8056 -8.2408 1.8472 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6886 -6.5882 0.4847 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0873 -0.7068 2.6059 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2066 -0.8691 1.2171 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1017 -1.5372 0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1181 1.5355 -1.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5713 3.2093 -2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3733 1.8335 -1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3070 1.9091 -4.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8110 0.8692 -3.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4097 2.7112 -5.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9807 3.8910 -4.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0336 3.2506 -2.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6113 1.9506 -4.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4683 3.7071 -5.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9421 4.9855 -4.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5698 5.0231 -5.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3101 3.3072 -4.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2638 4.9442 -3.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8411 5.7643 -2.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4738 3.7995 -1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6990 2.9154 -0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3167 2.4876 -1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1809 4.0301 -2.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5120 3.7131 0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2965 5.2861 -0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5552 3.2616 -1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2729 4.8226 -1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8557 5.9657 0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1139 5.3135 0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6425 5.4462 -1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4391 1.1346 -0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3392 -0.3209 1.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9534 0.8681 1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9865 -1.2483 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3850 0.1460 0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4137 0.3910 -0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3804 -0.1943 -1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5549 -2.2912 -2.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4231 -1.9898 -4.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5491 -3.6052 -4.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5613 -2.6512 -3.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3877 -1.6536 -4.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1464 -2.3543 -6.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1574 -0.3750 -5.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0636 1.6363 -4.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2613 0.6894 -4.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3864 0.2615 -7.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5289 1.6381 -6.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3391 -3.6926 -0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5624 -5.2074 0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4726 -3.0978 2.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6904 -3.3814 3.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5452 -7.4293 2.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1757 -5.7736 -0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8112 -6.5742 -0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9536 -4.4224 -2.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4091 -5.5817 -3.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8543 -1.4132 -1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0877 -0.5968 0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2776 -2.2129 0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7051 1.4914 -0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2479 -1.1214 2.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0947 5.2206 4.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4922 3.5848 4.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6302 4.7081 4.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7955 2.2663 5.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5940 3.4728 6.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4088 3.8225 6.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2756 3.1006 2.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8492 1.9736 3.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4332 0.8507 4.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7200 0.2019 1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9964 2.4468 3.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3011 1.4210 3.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9826 3.6995 2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5679 3.0157 1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1820 2.3005 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1816 0.1559 4.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1504 -1.2296 4.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2588 0.2843 5.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5238 -1.3660 5.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8747 -1.8788 4.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2104 -4.5328 0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6572 -4.5087 1.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2086 -6.2161 2.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7167 -6.1010 3.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5426 -6.8979 -0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1401 -1.1553 2.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1665 -1.6887 -0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9945 -2.5605 1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1696 -0.9570 0.8840 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 2 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
20 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
27 29 1 0
29 30 1 0
30 31 1 0
29 32 1 0
23 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
45 46 1 0
22 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
49 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
13 55 1 0
55 56 1 0
56 57 2 0
56 58 1 0
58 59 1 0
59 60 1 0
59 61 1 0
61 62 1 0
62 63 2 0
62 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
67 70 1 0
70 71 1 0
71 72 1 0
70 73 1 0
73 74 1 0
74 75 1 0
75 76 2 0
75 77 1 0
77 78 1 0
78 79 1 0
79 80 2 0
79 81 1 0
73 82 1 0
82 83 1 0
83 84 1 0
51 18 1 0
82 65 1 0
32 25 1 0
45 33 1 0
42 36 1 0
1 85 1 0
1 86 1 0
1 87 1 0
2 88 1 0
2 89 1 0
3 90 1 0
3 91 1 0
4 92 1 0
4 93 1 0
5 94 1 0
5 95 1 0
6 96 1 0
6 97 1 0
7 98 1 0
7 99 1 0
8100 1 0
9101 1 0
10102 1 0
10103 1 0
11104 1 0
11105 1 0
12106 1 0
12107 1 0
13108 1 1
14109 1 0
14110 1 0
18111 1 6
19112 1 0
19113 1 0
21114 1 0
21115 1 0
21116 1 0
22117 1 6
23118 1 6
25119 1 6
26120 1 0
26121 1 0
27122 1 1
28123 1 0
29124 1 6
30125 1 0
30126 1 0
31127 1 0
31128 1 0
33129 1 1
35130 1 1
37131 1 0
38132 1 0
41133 1 0
44134 1 0
44135 1 0
45136 1 6
46137 1 0
50138 1 0
50139 1 0
50140 1 0
51141 1 6
54142 1 0
58143 1 0
58144 1 0
59145 1 1
60146 1 0
60147 1 0
60148 1 0
61149 1 0
61150 1 0
65151 1 1
67152 1 6
68153 1 0
68154 1 0
69155 1 0
69156 1 0
69157 1 0
70158 1 1
72159 1 0
72160 1 0
72161 1 0
73162 1 1
77163 1 0
77164 1 0
78165 1 0
78166 1 0
81167 1 0
82168 1 1
84169 1 0
84170 1 0
84171 1 0
M END
3D SDF for NP0020364 (Muraminomicin E2)
Mrv1652307042107513D
171175 0 0 0 0 999 V2000
-7.3282 2.1561 -2.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2715 1.8678 -3.6741 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4630 2.9129 -4.3851 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0140 2.9686 -3.8647 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3338 4.0273 -4.6743 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9167 4.2454 -4.4178 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3640 4.7238 -3.1419 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5209 3.9776 -1.9148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4692 3.4773 -1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0546 3.5584 -1.6099 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7110 4.2498 -0.4600 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1773 4.2904 -0.7694 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0527 4.8890 0.2623 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5340 4.8419 -0.2357 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8823 3.4286 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7745 2.9896 -1.6594 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3208 2.5361 0.4678 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5995 1.2258 0.1403 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7016 0.2456 0.8612 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0428 -0.6766 0.0257 N 0 0 1 0 0 0 0 0 0 0 0 0
2.6532 -0.3836 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6563 -1.0070 -1.1930 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0538 -2.2355 -1.8655 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6958 -1.9674 -2.1559 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4669 -1.7962 -3.5196 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2931 -2.5877 -3.9685 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7163 -1.7956 -5.1010 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9795 -2.3779 -6.3355 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4397 -0.4977 -5.0063 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4928 0.6812 -5.1061 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2016 0.7058 -6.3696 N 0 0 2 0 0 0 0 0 0 0 0 0
2.0622 -0.4570 -3.7649 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2730 -3.4878 -1.1180 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6331 -3.5205 0.1273 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5666 -4.8726 0.4686 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5143 -5.1049 1.4190 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0534 -4.0620 2.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0524 -4.2145 3.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5086 -5.4606 3.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4128 -5.6118 4.1146 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9658 -6.4770 2.5359 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9652 -6.2971 1.6185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3270 -7.3153 0.9854 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2605 -5.6131 -0.7970 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7799 -4.6828 -1.8769 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7695 -5.2857 -2.6457 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1085 -1.1946 -1.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6621 -2.0797 -1.8615 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1376 -0.5449 -0.3374 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3917 -1.2457 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0208 0.7566 0.3175 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4281 0.6975 1.7202 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4076 1.7316 2.4192 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8390 -0.4860 2.3005 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0132 4.2677 1.5297 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7944 4.9684 2.7218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6171 6.2159 2.5623 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7577 4.4162 4.0659 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3917 3.8881 4.4948 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5239 3.3581 5.8945 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0771 2.7842 3.5144 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2232 2.1280 3.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7739 2.2738 4.8744 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8838 1.3748 2.7987 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1146 0.7407 2.9923 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1180 1.3441 2.1952 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3088 0.7340 2.5056 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3123 1.8508 2.8235 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5101 2.7683 1.6591 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2735 -0.2608 3.6187 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5448 -0.8930 3.6060 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1613 -0.7689 4.8345 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2812 -1.3533 3.2991 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9160 -2.2781 2.4225 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8885 -3.6227 2.7646 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3055 -3.9604 3.8144 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5414 -4.6434 1.8918 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3018 -6.0247 2.4545 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9501 -7.0237 1.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8056 -8.2408 1.8472 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6886 -6.5882 0.4847 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0873 -0.7068 2.6059 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2066 -0.8691 1.2171 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1017 -1.5372 0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1181 1.5355 -1.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5713 3.2093 -2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3733 1.8335 -1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3070 1.9091 -4.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8110 0.8692 -3.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4097 2.7112 -5.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9807 3.8910 -4.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0336 3.2506 -2.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6113 1.9506 -4.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4683 3.7071 -5.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9421 4.9855 -4.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5698 5.0231 -5.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3101 3.3072 -4.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2638 4.9442 -3.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8411 5.7643 -2.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4738 3.7995 -1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6990 2.9154 -0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3167 2.4876 -1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1809 4.0301 -2.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5120 3.7131 0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2965 5.2861 -0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5552 3.2616 -1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2729 4.8226 -1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8557 5.9657 0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1139 5.3135 0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6425 5.4462 -1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4391 1.1346 -0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3392 -0.3209 1.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9534 0.8681 1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9865 -1.2483 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3850 0.1460 0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4137 0.3910 -0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3804 -0.1943 -1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5549 -2.2912 -2.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4231 -1.9898 -4.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5491 -3.6052 -4.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5613 -2.6512 -3.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3877 -1.6536 -4.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1464 -2.3543 -6.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1574 -0.3750 -5.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0636 1.6363 -4.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2613 0.6894 -4.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3864 0.2615 -7.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5289 1.6381 -6.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3391 -3.6926 -0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5624 -5.2074 0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4726 -3.0978 2.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6904 -3.3814 3.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5452 -7.4293 2.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1757 -5.7736 -0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8112 -6.5742 -0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9536 -4.4224 -2.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4091 -5.5817 -3.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8543 -1.4132 -1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0877 -0.5968 0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2776 -2.2129 0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7051 1.4914 -0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2479 -1.1214 2.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0947 5.2206 4.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4922 3.5848 4.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6302 4.7081 4.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7955 2.2663 5.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5940 3.4728 6.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4088 3.8225 6.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2756 3.1006 2.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8492 1.9736 3.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4332 0.8507 4.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7200 0.2019 1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9964 2.4468 3.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3011 1.4210 3.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9826 3.6995 2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5679 3.0157 1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1820 2.3005 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1816 0.1559 4.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1504 -1.2296 4.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2588 0.2843 5.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5238 -1.3660 5.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8747 -1.8788 4.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2104 -4.5328 0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6572 -4.5087 1.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2086 -6.2161 2.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7167 -6.1010 3.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5426 -6.8979 -0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1401 -1.1553 2.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1665 -1.6887 -0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9945 -2.5605 1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1696 -0.9570 0.8840 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 2 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 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 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
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
29 32 1 0 0 0 0
23 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
45 46 1 0 0 0 0
22 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
13 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
62 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
67 68 1 0 0 0 0
68 69 1 0 0 0 0
67 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
75 76 2 0 0 0 0
75 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
79 81 1 0 0 0 0
73 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
51 18 1 0 0 0 0
82 65 1 0 0 0 0
32 25 1 0 0 0 0
45 33 1 0 0 0 0
42 36 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
2 88 1 0 0 0 0
2 89 1 0 0 0 0
3 90 1 0 0 0 0
3 91 1 0 0 0 0
4 92 1 0 0 0 0
4 93 1 0 0 0 0
5 94 1 0 0 0 0
5 95 1 0 0 0 0
6 96 1 0 0 0 0
6 97 1 0 0 0 0
7 98 1 0 0 0 0
7 99 1 0 0 0 0
8100 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 0 0 0 0
12107 1 0 0 0 0
13108 1 1 0 0 0
14109 1 0 0 0 0
14110 1 0 0 0 0
18111 1 6 0 0 0
19112 1 0 0 0 0
19113 1 0 0 0 0
21114 1 0 0 0 0
21115 1 0 0 0 0
21116 1 0 0 0 0
22117 1 6 0 0 0
23118 1 6 0 0 0
25119 1 6 0 0 0
26120 1 0 0 0 0
26121 1 0 0 0 0
27122 1 1 0 0 0
28123 1 0 0 0 0
29124 1 6 0 0 0
30125 1 0 0 0 0
30126 1 0 0 0 0
31127 1 0 0 0 0
31128 1 0 0 0 0
33129 1 1 0 0 0
35130 1 1 0 0 0
37131 1 0 0 0 0
38132 1 0 0 0 0
41133 1 0 0 0 0
44134 1 0 0 0 0
44135 1 0 0 0 0
45136 1 6 0 0 0
46137 1 0 0 0 0
50138 1 0 0 0 0
50139 1 0 0 0 0
50140 1 0 0 0 0
51141 1 6 0 0 0
54142 1 0 0 0 0
58143 1 0 0 0 0
58144 1 0 0 0 0
59145 1 1 0 0 0
60146 1 0 0 0 0
60147 1 0 0 0 0
60148 1 0 0 0 0
61149 1 0 0 0 0
61150 1 0 0 0 0
65151 1 1 0 0 0
67152 1 6 0 0 0
68153 1 0 0 0 0
68154 1 0 0 0 0
69155 1 0 0 0 0
69156 1 0 0 0 0
69157 1 0 0 0 0
70158 1 1 0 0 0
72159 1 0 0 0 0
72160 1 0 0 0 0
72161 1 0 0 0 0
73162 1 1 0 0 0
77163 1 0 0 0 0
77164 1 0 0 0 0
78165 1 0 0 0 0
78166 1 0 0 0 0
81167 1 0 0 0 0
82168 1 1 0 0 0
84169 1 0 0 0 0
84170 1 0 0 0 0
84171 1 0 0 0 0
M END
> <DATABASE_ID>
NP0020364
> <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(C([H])([H])[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])=C(\[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/C56H87N5O23/c1-8-10-11-12-13-14-15-16-17-18-19-32(77-42(68)24-31(3)25-43(69)83-55-52(76-7)51(49(75-6)35(9-2)80-55)82-41(67)21-20-40(65)66)26-44(70)78-37-30-59(4)47(53(71)60(5)46(37)54(72)73)50(84-45-28-33(62)36(29-57)79-45)48-34(63)27-39(81-48)61-23-22-38(64)58-56(61)74/h15-16,22-23,31-37,39,45-52,55,62-63H,8-14,17-21,24-30,57H2,1-7H3,(H,65,66)(H,72,73)(H,58,64,74)/b16-15-/t31-,32+,33-,34-,35+,36+,37+,39+,45-,46-,47+,48-,49+,50-,51+,52+,55+/m0/s1
> <INCHI_KEY>
FXULNNBFDDQMJX-DIGPZBIYSA-N
> <FORMULA>
C56H87N5O23
> <MOLECULAR_WEIGHT>
1198.324
> <EXACT_MASS>
1197.579184081
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
171
> <JCHEM_AVERAGE_POLARIZABILITY>
124.11388253353432
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <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,7Z)-3-{[(3S)-5-{[(2R,3R,4R,5R,6R)-4-[(3-carboxypropanoyl)oxy]-6-ethyl-3,5-dimethoxyoxan-2-yl]oxy}-3-methyl-5-oxopentanoyl]oxy}pentadec-7-enoyl]oxy}-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid
> <ALOGPS_LOGP>
0.42
> <JCHEM_LOGP>
-1.6838686525817474
> <ALOGPS_LOGS>
-4.19
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
3.621453379466918
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7695831228622767
> <JCHEM_PKA_STRONGEST_BASIC>
9.005360708719763
> <JCHEM_POLAR_SURFACE_AREA>
374.62000000000006
> <JCHEM_REFRACTIVITY>
288.3863000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.70e-02 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,7Z)-3-{[(3S)-5-{[(2R,3R,4R,5R,6R)-4-[(3-carboxypropanoyl)oxy]-6-ethyl-3,5-dimethoxyoxan-2-yl]oxy}-3-methyl-5-oxopentanoyl]oxy}pentadec-7-enoyl]oxy}-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0020364 (Muraminomicin E2)
RDKit 3D
171175 0 0 0 0 0 0 0 0999 V2000
-7.3282 2.1561 -2.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2715 1.8678 -3.6741 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4630 2.9129 -4.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0140 2.9686 -3.8647 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3338 4.0273 -4.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9167 4.2454 -4.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3640 4.7238 -3.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5209 3.9776 -1.9148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4692 3.4773 -1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0546 3.5584 -1.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7110 4.2498 -0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1773 4.2904 -0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0527 4.8890 0.2623 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5340 4.8419 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8823 3.4286 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7745 2.9896 -1.6594 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3208 2.5361 0.4678 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5995 1.2258 0.1403 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7016 0.2456 0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0428 -0.6766 0.0257 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6532 -0.3836 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6563 -1.0070 -1.1930 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0538 -2.2355 -1.8655 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6958 -1.9674 -2.1559 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4669 -1.7962 -3.5196 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2931 -2.5877 -3.9685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7163 -1.7956 -5.1010 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9795 -2.3779 -6.3355 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4397 -0.4977 -5.0063 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4928 0.6812 -5.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2016 0.7058 -6.3696 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0622 -0.4570 -3.7649 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2730 -3.4878 -1.1180 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6331 -3.5205 0.1273 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5666 -4.8726 0.4686 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5143 -5.1049 1.4190 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0534 -4.0620 2.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0524 -4.2145 3.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5086 -5.4606 3.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4128 -5.6118 4.1146 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9658 -6.4770 2.5359 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9652 -6.2971 1.6185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3270 -7.3153 0.9854 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2605 -5.6131 -0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7799 -4.6828 -1.8769 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7695 -5.2857 -2.6457 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1085 -1.1946 -1.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6621 -2.0797 -1.8615 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1376 -0.5449 -0.3374 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3917 -1.2457 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0208 0.7566 0.3175 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4281 0.6975 1.7202 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4076 1.7316 2.4192 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8390 -0.4860 2.3005 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0132 4.2677 1.5297 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7944 4.9684 2.7218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6171 6.2159 2.5623 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7577 4.4162 4.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3917 3.8881 4.4948 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5239 3.3581 5.8945 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0771 2.7842 3.5144 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2232 2.1280 3.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7739 2.2738 4.8744 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8838 1.3748 2.7987 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1146 0.7407 2.9923 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1180 1.3441 2.1952 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3088 0.7340 2.5056 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3123 1.8508 2.8235 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5101 2.7683 1.6591 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2735 -0.2608 3.6187 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5448 -0.8930 3.6060 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1613 -0.7689 4.8345 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2812 -1.3533 3.2991 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9160 -2.2781 2.4225 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8885 -3.6227 2.7646 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3055 -3.9604 3.8144 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5414 -4.6434 1.8918 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3018 -6.0247 2.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9501 -7.0237 1.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8056 -8.2408 1.8472 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6886 -6.5882 0.4847 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0873 -0.7068 2.6059 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2066 -0.8691 1.2171 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1017 -1.5372 0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1181 1.5355 -1.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5713 3.2093 -2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3733 1.8335 -1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3070 1.9091 -4.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8110 0.8692 -3.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4097 2.7112 -5.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9807 3.8910 -4.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0336 3.2506 -2.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6113 1.9506 -4.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4683 3.7071 -5.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9421 4.9855 -4.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5698 5.0231 -5.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3101 3.3072 -4.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2638 4.9442 -3.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8411 5.7643 -2.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4738 3.7995 -1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6990 2.9154 -0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3167 2.4876 -1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1809 4.0301 -2.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5120 3.7131 0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2965 5.2861 -0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5552 3.2616 -1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2729 4.8226 -1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8557 5.9657 0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1139 5.3135 0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6425 5.4462 -1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4391 1.1346 -0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3392 -0.3209 1.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9534 0.8681 1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9865 -1.2483 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3850 0.1460 0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4137 0.3910 -0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3804 -0.1943 -1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5549 -2.2912 -2.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4231 -1.9898 -4.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5491 -3.6052 -4.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5613 -2.6512 -3.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3877 -1.6536 -4.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1464 -2.3543 -6.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1574 -0.3750 -5.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0636 1.6363 -4.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2613 0.6894 -4.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3864 0.2615 -7.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5289 1.6381 -6.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3391 -3.6926 -0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5624 -5.2074 0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4726 -3.0978 2.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6904 -3.3814 3.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5452 -7.4293 2.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1757 -5.7736 -0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8112 -6.5742 -0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9536 -4.4224 -2.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4091 -5.5817 -3.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8543 -1.4132 -1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0877 -0.5968 0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2776 -2.2129 0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7051 1.4914 -0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2479 -1.1214 2.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0947 5.2206 4.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4922 3.5848 4.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6302 4.7081 4.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7955 2.2663 5.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5940 3.4728 6.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4088 3.8225 6.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2756 3.1006 2.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8492 1.9736 3.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4332 0.8507 4.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7200 0.2019 1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9964 2.4468 3.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3011 1.4210 3.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9826 3.6995 2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5679 3.0157 1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1820 2.3005 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1816 0.1559 4.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1504 -1.2296 4.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2588 0.2843 5.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5238 -1.3660 5.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8747 -1.8788 4.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2104 -4.5328 0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6572 -4.5087 1.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2086 -6.2161 2.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7167 -6.1010 3.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5426 -6.8979 -0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1401 -1.1553 2.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1665 -1.6887 -0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9945 -2.5605 1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1696 -0.9570 0.8840 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 2 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
20 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
27 29 1 0
29 30 1 0
30 31 1 0
29 32 1 0
23 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
45 46 1 0
22 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
49 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
13 55 1 0
55 56 1 0
56 57 2 0
56 58 1 0
58 59 1 0
59 60 1 0
59 61 1 0
61 62 1 0
62 63 2 0
62 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
67 70 1 0
70 71 1 0
71 72 1 0
70 73 1 0
73 74 1 0
74 75 1 0
75 76 2 0
75 77 1 0
77 78 1 0
78 79 1 0
79 80 2 0
79 81 1 0
73 82 1 0
82 83 1 0
83 84 1 0
51 18 1 0
82 65 1 0
32 25 1 0
45 33 1 0
42 36 1 0
1 85 1 0
1 86 1 0
1 87 1 0
2 88 1 0
2 89 1 0
3 90 1 0
3 91 1 0
4 92 1 0
4 93 1 0
5 94 1 0
5 95 1 0
6 96 1 0
6 97 1 0
7 98 1 0
7 99 1 0
8100 1 0
9101 1 0
10102 1 0
10103 1 0
11104 1 0
11105 1 0
12106 1 0
12107 1 0
13108 1 1
14109 1 0
14110 1 0
18111 1 6
19112 1 0
19113 1 0
21114 1 0
21115 1 0
21116 1 0
22117 1 6
23118 1 6
25119 1 6
26120 1 0
26121 1 0
27122 1 1
28123 1 0
29124 1 6
30125 1 0
30126 1 0
31127 1 0
31128 1 0
33129 1 1
35130 1 1
37131 1 0
38132 1 0
41133 1 0
44134 1 0
44135 1 0
45136 1 6
46137 1 0
50138 1 0
50139 1 0
50140 1 0
51141 1 6
54142 1 0
58143 1 0
58144 1 0
59145 1 1
60146 1 0
60147 1 0
60148 1 0
61149 1 0
61150 1 0
65151 1 1
67152 1 6
68153 1 0
68154 1 0
69155 1 0
69156 1 0
69157 1 0
70158 1 1
72159 1 0
72160 1 0
72161 1 0
73162 1 1
77163 1 0
77164 1 0
78165 1 0
78166 1 0
81167 1 0
82168 1 1
84169 1 0
84170 1 0
84171 1 0
M END
PDB for NP0020364 (Muraminomicin E2)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 -7.328 2.156 -2.197 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.271 1.868 -3.674 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.463 2.913 -4.385 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.014 2.969 -3.865 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.334 4.027 -4.674 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.917 4.245 -4.418 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.364 4.724 -3.142 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.521 3.978 -1.915 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.469 3.477 -1.264 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.055 3.558 -1.610 0.00 0.00 C+0 HETATM 11 C UNK 0 0.711 4.250 -0.460 0.00 0.00 C+0 HETATM 12 C UNK 0 2.177 4.290 -0.769 0.00 0.00 C+0 HETATM 13 C UNK 0 3.053 4.889 0.262 0.00 0.00 C+0 HETATM 14 C UNK 0 4.534 4.842 -0.236 0.00 0.00 C+0 HETATM 15 C UNK 0 4.882 3.429 -0.497 0.00 0.00 C+0 HETATM 16 O UNK 0 4.774 2.990 -1.659 0.00 0.00 O+0 HETATM 17 O UNK 0 5.321 2.536 0.468 0.00 0.00 O+0 HETATM 18 C UNK 0 5.599 1.226 0.140 0.00 0.00 C+0 HETATM 19 C UNK 0 4.702 0.246 0.861 0.00 0.00 C+0 HETATM 20 N UNK 0 4.043 -0.677 0.026 0.00 0.00 N+0 HETATM 21 C UNK 0 2.653 -0.384 -0.018 0.00 0.00 C+0 HETATM 22 C UNK 0 4.656 -1.007 -1.193 0.00 0.00 C+0 HETATM 23 C UNK 0 4.054 -2.236 -1.865 0.00 0.00 C+0 HETATM 24 O UNK 0 2.696 -1.967 -2.156 0.00 0.00 O+0 HETATM 25 C UNK 0 2.467 -1.796 -3.520 0.00 0.00 C+0 HETATM 26 C UNK 0 1.293 -2.588 -3.969 0.00 0.00 C+0 HETATM 27 C UNK 0 0.716 -1.796 -5.101 0.00 0.00 C+0 HETATM 28 O UNK 0 0.980 -2.378 -6.335 0.00 0.00 O+0 HETATM 29 C UNK 0 1.440 -0.498 -5.006 0.00 0.00 C+0 HETATM 30 C UNK 0 0.493 0.681 -5.106 0.00 0.00 C+0 HETATM 31 N UNK 0 -0.202 0.706 -6.370 0.00 0.00 N+0 HETATM 32 O UNK 0 2.062 -0.457 -3.765 0.00 0.00 O+0 HETATM 33 C UNK 0 4.273 -3.488 -1.118 0.00 0.00 C+0 HETATM 34 O UNK 0 3.633 -3.521 0.127 0.00 0.00 O+0 HETATM 35 C UNK 0 3.567 -4.873 0.469 0.00 0.00 C+0 HETATM 36 N UNK 0 2.514 -5.105 1.419 0.00 0.00 N+0 HETATM 37 C UNK 0 2.053 -4.062 2.156 0.00 0.00 C+0 HETATM 38 C UNK 0 1.052 -4.215 3.083 0.00 0.00 C+0 HETATM 39 C UNK 0 0.509 -5.461 3.263 0.00 0.00 C+0 HETATM 40 O UNK 0 -0.413 -5.612 4.115 0.00 0.00 O+0 HETATM 41 N UNK 0 0.966 -6.477 2.536 0.00 0.00 N+0 HETATM 42 C UNK 0 1.965 -6.297 1.619 0.00 0.00 C+0 HETATM 43 O UNK 0 2.327 -7.315 0.985 0.00 0.00 O+0 HETATM 44 C UNK 0 3.260 -5.613 -0.797 0.00 0.00 C+0 HETATM 45 C UNK 0 3.780 -4.683 -1.877 0.00 0.00 C+0 HETATM 46 O UNK 0 4.769 -5.286 -2.646 0.00 0.00 O+0 HETATM 47 C UNK 0 6.109 -1.195 -1.123 0.00 0.00 C+0 HETATM 48 O UNK 0 6.662 -2.080 -1.861 0.00 0.00 O+0 HETATM 49 N UNK 0 7.138 -0.545 -0.337 0.00 0.00 N+0 HETATM 50 C UNK 0 8.392 -1.246 -0.193 0.00 0.00 C+0 HETATM 51 C UNK 0 7.021 0.757 0.318 0.00 0.00 C+0 HETATM 52 C UNK 0 7.428 0.698 1.720 0.00 0.00 C+0 HETATM 53 O UNK 0 7.408 1.732 2.419 0.00 0.00 O+0 HETATM 54 O UNK 0 7.839 -0.486 2.301 0.00 0.00 O+0 HETATM 55 O UNK 0 3.013 4.268 1.530 0.00 0.00 O+0 HETATM 56 C UNK 0 2.794 4.968 2.722 0.00 0.00 C+0 HETATM 57 O UNK 0 2.617 6.216 2.562 0.00 0.00 O+0 HETATM 58 C UNK 0 2.758 4.416 4.066 0.00 0.00 C+0 HETATM 59 C UNK 0 1.392 3.888 4.495 0.00 0.00 C+0 HETATM 60 C UNK 0 1.524 3.358 5.894 0.00 0.00 C+0 HETATM 61 C UNK 0 1.077 2.784 3.514 0.00 0.00 C+0 HETATM 62 C UNK 0 -0.223 2.128 3.734 0.00 0.00 C+0 HETATM 63 O UNK 0 -0.774 2.274 4.874 0.00 0.00 O+0 HETATM 64 O UNK 0 -0.884 1.375 2.799 0.00 0.00 O+0 HETATM 65 C UNK 0 -2.115 0.741 2.992 0.00 0.00 C+0 HETATM 66 O UNK 0 -3.118 1.344 2.195 0.00 0.00 O+0 HETATM 67 C UNK 0 -4.309 0.734 2.506 0.00 0.00 C+0 HETATM 68 C UNK 0 -5.312 1.851 2.824 0.00 0.00 C+0 HETATM 69 C UNK 0 -5.510 2.768 1.659 0.00 0.00 C+0 HETATM 70 C UNK 0 -4.274 -0.261 3.619 0.00 0.00 C+0 HETATM 71 O UNK 0 -5.545 -0.893 3.606 0.00 0.00 O+0 HETATM 72 C UNK 0 -6.161 -0.769 4.835 0.00 0.00 C+0 HETATM 73 C UNK 0 -3.281 -1.353 3.299 0.00 0.00 C+0 HETATM 74 O UNK 0 -3.916 -2.278 2.422 0.00 0.00 O+0 HETATM 75 C UNK 0 -3.889 -3.623 2.765 0.00 0.00 C+0 HETATM 76 O UNK 0 -3.305 -3.960 3.814 0.00 0.00 O+0 HETATM 77 C UNK 0 -4.541 -4.643 1.892 0.00 0.00 C+0 HETATM 78 C UNK 0 -4.302 -6.025 2.454 0.00 0.00 C+0 HETATM 79 C UNK 0 -4.950 -7.024 1.573 0.00 0.00 C+0 HETATM 80 O UNK 0 -4.806 -8.241 1.847 0.00 0.00 O+0 HETATM 81 O UNK 0 -5.689 -6.588 0.485 0.00 0.00 O+0 HETATM 82 C UNK 0 -2.087 -0.707 2.606 0.00 0.00 C+0 HETATM 83 O UNK 0 -2.207 -0.869 1.217 0.00 0.00 O+0 HETATM 84 C UNK 0 -1.102 -1.537 0.736 0.00 0.00 C+0 HETATM 85 H UNK 0 -8.118 1.536 -1.697 0.00 0.00 H+0 HETATM 86 H UNK 0 -7.571 3.209 -2.034 0.00 0.00 H+0 HETATM 87 H UNK 0 -6.373 1.833 -1.734 0.00 0.00 H+0 HETATM 88 H UNK 0 -8.307 1.909 -4.080 0.00 0.00 H+0 HETATM 89 H UNK 0 -6.811 0.869 -3.866 0.00 0.00 H+0 HETATM 90 H UNK 0 -6.410 2.711 -5.472 0.00 0.00 H+0 HETATM 91 H UNK 0 -6.981 3.891 -4.194 0.00 0.00 H+0 HETATM 92 H UNK 0 -5.034 3.251 -2.807 0.00 0.00 H+0 HETATM 93 H UNK 0 -4.611 1.951 -4.044 0.00 0.00 H+0 HETATM 94 H UNK 0 -4.468 3.707 -5.768 0.00 0.00 H+0 HETATM 95 H UNK 0 -4.942 4.986 -4.624 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.570 5.023 -5.206 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.310 3.307 -4.690 0.00 0.00 H+0 HETATM 98 H UNK 0 -1.264 4.944 -3.340 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.841 5.764 -2.960 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.474 3.800 -1.427 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.699 2.915 -0.330 0.00 0.00 H+0 HETATM 102 H UNK 0 0.317 2.488 -1.667 0.00 0.00 H+0 HETATM 103 H UNK 0 0.181 4.030 -2.560 0.00 0.00 H+0 HETATM 104 H UNK 0 0.512 3.713 0.456 0.00 0.00 H+0 HETATM 105 H UNK 0 0.297 5.286 -0.455 0.00 0.00 H+0 HETATM 106 H UNK 0 2.555 3.262 -1.008 0.00 0.00 H+0 HETATM 107 H UNK 0 2.273 4.823 -1.768 0.00 0.00 H+0 HETATM 108 H UNK 0 2.856 5.966 0.362 0.00 0.00 H+0 HETATM 109 H UNK 0 5.114 5.314 0.573 0.00 0.00 H+0 HETATM 110 H UNK 0 4.643 5.446 -1.149 0.00 0.00 H+0 HETATM 111 H UNK 0 5.439 1.135 -0.983 0.00 0.00 H+0 HETATM 112 H UNK 0 5.339 -0.321 1.575 0.00 0.00 H+0 HETATM 113 H UNK 0 3.953 0.868 1.416 0.00 0.00 H+0 HETATM 114 H UNK 0 1.986 -1.248 -0.068 0.00 0.00 H+0 HETATM 115 H UNK 0 2.385 0.146 0.942 0.00 0.00 H+0 HETATM 116 H UNK 0 2.414 0.391 -0.808 0.00 0.00 H+0 HETATM 117 H UNK 0 4.380 -0.194 -1.945 0.00 0.00 H+0 HETATM 118 H UNK 0 4.555 -2.291 -2.842 0.00 0.00 H+0 HETATM 119 H UNK 0 3.423 -1.990 -4.042 0.00 0.00 H+0 HETATM 120 H UNK 0 1.549 -3.605 -4.342 0.00 0.00 H+0 HETATM 121 H UNK 0 0.561 -2.651 -3.135 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.388 -1.654 -4.945 0.00 0.00 H+0 HETATM 123 H UNK 0 0.146 -2.354 -6.878 0.00 0.00 H+0 HETATM 124 H UNK 0 2.157 -0.375 -5.850 0.00 0.00 H+0 HETATM 125 H UNK 0 1.064 1.636 -4.961 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.261 0.689 -4.279 0.00 0.00 H+0 HETATM 127 H UNK 0 0.386 0.262 -7.104 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.529 1.638 -6.646 0.00 0.00 H+0 HETATM 129 H UNK 0 5.339 -3.693 -0.883 0.00 0.00 H+0 HETATM 130 H UNK 0 4.562 -5.207 0.832 0.00 0.00 H+0 HETATM 131 H UNK 0 2.473 -3.098 2.012 0.00 0.00 H+0 HETATM 132 H UNK 0 0.690 -3.381 3.666 0.00 0.00 H+0 HETATM 133 H UNK 0 0.545 -7.429 2.672 0.00 0.00 H+0 HETATM 134 H UNK 0 2.176 -5.774 -0.955 0.00 0.00 H+0 HETATM 135 H UNK 0 3.811 -6.574 -0.901 0.00 0.00 H+0 HETATM 136 H UNK 0 2.954 -4.422 -2.564 0.00 0.00 H+0 HETATM 137 H UNK 0 4.409 -5.582 -3.519 0.00 0.00 H+0 HETATM 138 H UNK 0 8.854 -1.413 -1.205 0.00 0.00 H+0 HETATM 139 H UNK 0 9.088 -0.597 0.355 0.00 0.00 H+0 HETATM 140 H UNK 0 8.278 -2.213 0.349 0.00 0.00 H+0 HETATM 141 H UNK 0 7.705 1.491 -0.202 0.00 0.00 H+0 HETATM 142 H UNK 0 7.248 -1.121 2.805 0.00 0.00 H+0 HETATM 143 H UNK 0 3.095 5.221 4.772 0.00 0.00 H+0 HETATM 144 H UNK 0 3.492 3.585 4.163 0.00 0.00 H+0 HETATM 145 H UNK 0 0.630 4.708 4.441 0.00 0.00 H+0 HETATM 146 H UNK 0 1.796 2.266 5.853 0.00 0.00 H+0 HETATM 147 H UNK 0 0.594 3.473 6.494 0.00 0.00 H+0 HETATM 148 H UNK 0 2.409 3.822 6.406 0.00 0.00 H+0 HETATM 149 H UNK 0 1.276 3.101 2.498 0.00 0.00 H+0 HETATM 150 H UNK 0 1.849 1.974 3.756 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.433 0.851 4.045 0.00 0.00 H+0 HETATM 152 H UNK 0 -4.720 0.202 1.610 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.996 2.447 3.702 0.00 0.00 H+0 HETATM 154 H UNK 0 -6.301 1.421 3.088 0.00 0.00 H+0 HETATM 155 H UNK 0 -5.983 3.700 2.045 0.00 0.00 H+0 HETATM 156 H UNK 0 -4.568 3.016 1.125 0.00 0.00 H+0 HETATM 157 H UNK 0 -6.182 2.301 0.921 0.00 0.00 H+0 HETATM 158 H UNK 0 -4.182 0.156 4.627 0.00 0.00 H+0 HETATM 159 H UNK 0 -7.150 -1.230 4.882 0.00 0.00 H+0 HETATM 160 H UNK 0 -6.259 0.284 5.179 0.00 0.00 H+0 HETATM 161 H UNK 0 -5.524 -1.366 5.554 0.00 0.00 H+0 HETATM 162 H UNK 0 -2.875 -1.879 4.165 0.00 0.00 H+0 HETATM 163 H UNK 0 -4.210 -4.533 0.854 0.00 0.00 H+0 HETATM 164 H UNK 0 -5.657 -4.509 1.895 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.209 -6.216 2.532 0.00 0.00 H+0 HETATM 166 H UNK 0 -4.717 -6.101 3.502 0.00 0.00 H+0 HETATM 167 H UNK 0 -5.543 -6.898 -0.454 0.00 0.00 H+0 HETATM 168 H UNK 0 -1.140 -1.155 2.936 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.167 -1.689 -0.380 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.995 -2.561 1.157 0.00 0.00 H+0 HETATM 171 H UNK 0 -0.170 -0.957 0.884 0.00 0.00 H+0 CONECT 1 2 85 86 87 CONECT 2 1 3 88 89 CONECT 3 2 4 90 91 CONECT 4 3 5 92 93 CONECT 5 4 6 94 95 CONECT 6 5 7 96 97 CONECT 7 6 8 98 99 CONECT 8 7 9 100 CONECT 9 8 10 101 CONECT 10 9 11 102 103 CONECT 11 10 12 104 105 CONECT 12 11 13 106 107 CONECT 13 12 14 55 108 CONECT 14 13 15 109 110 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 CONECT 18 17 19 51 111 CONECT 19 18 20 112 113 CONECT 20 19 21 22 CONECT 21 20 114 115 116 CONECT 22 20 23 47 117 CONECT 23 22 24 33 118 CONECT 24 23 25 CONECT 25 24 26 32 119 CONECT 26 25 27 120 121 CONECT 27 26 28 29 122 CONECT 28 27 123 CONECT 29 27 30 32 124 CONECT 30 29 31 125 126 CONECT 31 30 127 128 CONECT 32 29 25 CONECT 33 23 34 45 129 CONECT 34 33 35 CONECT 35 34 36 44 130 CONECT 36 35 37 42 CONECT 37 36 38 131 CONECT 38 37 39 132 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 133 CONECT 42 41 43 36 CONECT 43 42 CONECT 44 35 45 134 135 CONECT 45 44 46 33 136 CONECT 46 45 137 CONECT 47 22 48 49 CONECT 48 47 CONECT 49 47 50 51 CONECT 50 49 138 139 140 CONECT 51 49 52 18 141 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 142 CONECT 55 13 56 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 59 143 144 CONECT 59 58 60 61 145 CONECT 60 59 146 147 148 CONECT 61 59 62 149 150 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 65 CONECT 65 64 66 82 151 CONECT 66 65 67 CONECT 67 66 68 70 152 CONECT 68 67 69 153 154 CONECT 69 68 155 156 157 CONECT 70 67 71 73 158 CONECT 71 70 72 CONECT 72 71 159 160 161 CONECT 73 70 74 82 162 CONECT 74 73 75 CONECT 75 74 76 77 CONECT 76 75 CONECT 77 75 78 163 164 CONECT 78 77 79 165 166 CONECT 79 78 80 81 CONECT 80 79 CONECT 81 79 167 CONECT 82 73 83 65 168 CONECT 83 82 84 CONECT 84 83 169 170 171 CONECT 85 1 CONECT 86 1 CONECT 87 1 CONECT 88 2 CONECT 89 2 CONECT 90 3 CONECT 91 3 CONECT 92 4 CONECT 93 4 CONECT 94 5 CONECT 95 5 CONECT 96 6 CONECT 97 6 CONECT 98 7 CONECT 99 7 CONECT 100 8 CONECT 101 9 CONECT 102 10 CONECT 103 10 CONECT 104 11 CONECT 105 11 CONECT 106 12 CONECT 107 12 CONECT 108 13 CONECT 109 14 CONECT 110 14 CONECT 111 18 CONECT 112 19 CONECT 113 19 CONECT 114 21 CONECT 115 21 CONECT 116 21 CONECT 117 22 CONECT 118 23 CONECT 119 25 CONECT 120 26 CONECT 121 26 CONECT 122 27 CONECT 123 28 CONECT 124 29 CONECT 125 30 CONECT 126 30 CONECT 127 31 CONECT 128 31 CONECT 129 33 CONECT 130 35 CONECT 131 37 CONECT 132 38 CONECT 133 41 CONECT 134 44 CONECT 135 44 CONECT 136 45 CONECT 137 46 CONECT 138 50 CONECT 139 50 CONECT 140 50 CONECT 141 51 CONECT 142 54 CONECT 143 58 CONECT 144 58 CONECT 145 59 CONECT 146 60 CONECT 147 60 CONECT 148 60 CONECT 149 61 CONECT 150 61 CONECT 151 65 CONECT 152 67 CONECT 153 68 CONECT 154 68 CONECT 155 69 CONECT 156 69 CONECT 157 69 CONECT 158 70 CONECT 159 72 CONECT 160 72 CONECT 161 72 CONECT 162 73 CONECT 163 77 CONECT 164 77 CONECT 165 78 CONECT 166 78 CONECT 167 81 CONECT 168 82 CONECT 169 84 CONECT 170 84 CONECT 171 84 MASTER 0 0 0 0 0 0 0 0 171 0 350 0 END SMILES for NP0020364 (Muraminomicin E2)[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(C([H])([H])[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])=C(\[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 NP0020364 (Muraminomicin E2)InChI=1S/C56H87N5O23/c1-8-10-11-12-13-14-15-16-17-18-19-32(77-42(68)24-31(3)25-43(69)83-55-52(76-7)51(49(75-6)35(9-2)80-55)82-41(67)21-20-40(65)66)26-44(70)78-37-30-59(4)47(53(71)60(5)46(37)54(72)73)50(84-45-28-33(62)36(29-57)79-45)48-34(63)27-39(81-48)61-23-22-38(64)58-56(61)74/h15-16,22-23,31-37,39,45-52,55,62-63H,8-14,17-21,24-30,57H2,1-7H3,(H,65,66)(H,72,73)(H,58,64,74)/b16-15-/t31-,32+,33-,34-,35+,36+,37+,39+,45-,46-,47+,48-,49+,50-,51+,52+,55+/m0/s1 3D Structure for NP0020364 (Muraminomicin E2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C56H87N5O23 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1198.3240 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1197.57918 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,7Z)-3-{[(3S)-5-{[(2R,3R,4R,5R,6R)-4-[(3-carboxypropanoyl)oxy]-6-ethyl-3,5-dimethoxyoxan-2-yl]oxy}-3-methyl-5-oxopentanoyl]oxy}pentadec-7-enoyl]oxy}-1,4-dimethyl-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,7Z)-3-{[(3S)-5-{[(2R,3R,4R,5R,6R)-4-[(3-carboxypropanoyl)oxy]-6-ethyl-3,5-dimethoxyoxan-2-yl]oxy}-3-methyl-5-oxopentanoyl]oxy}pentadec-7-enoyl]oxy}-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCC\C=C/CCCC(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)N(C)C1C(O)=O)OC(=O)CC(C)CC(=O)OC1OC(CC)C(OC)C(OC(=O)CCC(O)=O)C1OC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C56H87N5O23/c1-8-10-11-12-13-14-15-16-17-18-19-32(77-42(68)24-31(3)25-43(69)83-55-52(76-7)51(49(75-6)35(9-2)80-55)82-41(67)21-20-40(65)66)26-44(70)78-37-30-59(4)47(53(71)60(5)46(37)54(72)73)50(84-45-28-33(62)36(29-57)79-45)48-34(63)27-39(81-48)61-23-22-38(64)58-56(61)74/h15-16,22-23,31-37,39,45-52,55,62-63H,8-14,17-21,24-30,57H2,1-7H3,(H,65,66)(H,72,73)(H,58,64,74)/b16-15-/t31?,32?,33-,34-,35?,36+,37?,39+,45-,46?,47?,48-,49?,50?,51?,52?,55?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FXULNNBFDDQMJX-DIGPZBIYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA024951 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 145720730 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
