Showing NP-Card for Muraymycin B1 (NP0004310)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 01:48:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:48:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004310 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Muraymycin B1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Muraymycin B1 is found in Streptomyces sp. It was first documented in 2002 (PMID: 12197711). Based on a literature review very few articles have been published on (2S)-2-{N-[(S)-{[(1S,2S)-1-[(3-{[(1S,2S)-2-{[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy}-1-carboxy-2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]ethyl]amino}propyl)-C-hydroxycarbonimidoyl]-3-methyl-2-[(8-methyldecanoyl)oxy]butyl]-C-hydroxycarbonimidoyl}[(4S)-2-imino-1,3-diazinan-4-yl]methyl]-(C-hydroxycarbonimidoyl)amino}-3-methylbutanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0004310 (Muraymycin B1)
Mrv1652307012117523D
161164 0 0 0 0 999 V2000
5.1386 8.0634 2.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6485 7.9527 2.4371 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3247 6.7416 1.6335 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8441 6.6446 1.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7682 5.4382 2.3023 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1105 5.2409 3.6121 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4845 4.0965 4.4564 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3313 2.6955 4.0309 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1088 2.1757 2.8918 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9100 0.6785 2.6460 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5554 0.2480 2.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4063 -0.6341 1.3790 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4087 0.6262 2.9187 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0593 0.2409 2.6704 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4948 -0.4983 3.8747 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4061 -1.7187 4.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8388 -1.0909 3.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6287 1.5039 2.3369 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0164 1.6253 2.1570 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0165 1.8369 3.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7402 1.8957 4.3307 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4047 1.9839 2.6594 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4015 1.1926 3.3302 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3300 0.4320 2.5813 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2509 0.5182 1.3046 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3195 -0.4018 3.1208 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2463 -1.1183 2.2218 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5946 -1.2151 2.7603 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8496 -0.7077 3.9046 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5709 -1.8543 2.0213 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6423 -2.4773 1.8830 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4192 -3.3292 3.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5425 -3.2111 0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8065 3.4667 2.6535 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8814 4.2260 1.7561 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6263 5.6302 2.2152 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2192 5.6355 3.6014 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8485 4.8669 4.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4796 4.8368 5.8180 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9147 4.0250 3.9704 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0274 1.9979 1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7005 3.0047 1.0533 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2326 1.2255 -0.1042 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2387 1.4772 -1.4324 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5596 0.5720 -2.3790 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2731 0.7007 -3.8013 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8401 0.3834 -4.5058 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3093 -0.8131 -4.9746 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3131 -1.4892 -5.9272 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8057 -0.9968 -6.1648 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6739 -2.6619 -6.5290 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0596 -1.8564 -4.2315 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2787 -2.8653 -5.1918 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5629 -3.0728 -5.5847 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7036 -2.6274 -6.9572 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9713 -3.0080 -7.2791 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1610 -3.2572 -8.7670 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5460 -3.6535 -8.9389 N 0 0 2 0 0 0 0 0 0 0 0 0
5.2551 -4.3190 -6.6005 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3154 -4.2089 -5.7127 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9797 -4.5028 -5.7590 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2439 -5.2044 -4.6161 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4646 -6.3825 -4.6699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3121 -2.3643 -3.0605 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0584 -2.8355 -3.3143 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3250 -3.4974 -2.1649 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2187 -4.5890 -2.4138 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8521 -5.1588 -1.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7426 -6.2082 -1.5372 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9529 -6.6555 -2.8366 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7410 -7.6042 -3.0921 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2984 -6.0603 -3.8491 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4338 -5.0319 -3.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8703 -4.5398 -4.6632 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9003 -3.8826 -1.3896 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1182 -2.8903 -0.4151 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9792 -3.6066 -2.4530 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1849 -3.3153 -1.8887 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7565 7.6931 1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4011 7.5854 3.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4121 9.1531 2.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1145 8.0163 3.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3348 8.8358 1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8118 6.7803 0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5068 7.2548 0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3046 7.0531 2.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5603 5.5822 1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8614 5.3850 2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3694 4.6646 1.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9695 5.1535 3.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1497 6.2078 4.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8657 4.2223 5.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5511 4.2690 4.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2186 2.5163 3.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5643 2.0084 4.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0535 2.6796 1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2135 2.2365 3.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6258 0.4060 1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3034 0.1526 3.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0542 -0.4718 1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5871 0.1200 4.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0020 -2.3737 4.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4684 -2.3138 3.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4040 -1.3820 4.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1238 -0.8103 2.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8121 -2.2171 3.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5924 -0.8243 4.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3232 2.2454 3.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3415 1.5231 1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4292 1.6941 1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4431 1.1773 4.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4478 -0.5548 4.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2091 -0.5425 1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1506 -2.5631 2.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6518 -2.3101 1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4817 -3.9246 2.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2452 -2.6751 3.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2674 -4.0090 3.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1236 -2.5037 0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2414 -3.8258 1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9021 -3.7808 0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8091 3.5080 2.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2278 4.2685 0.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8754 3.7400 1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5501 6.2684 2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8271 6.0426 1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6485 5.4107 6.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0039 4.2761 6.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7193 3.8489 4.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8486 0.3539 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0097 2.5181 -1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3065 1.3183 -1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6696 0.8854 -2.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5277 -0.4399 -1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5658 1.8355 -4.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2469 0.2544 -4.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5905 1.1082 -4.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1290 -0.5281 -5.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5918 -2.8160 -7.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0417 -1.4179 -3.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3468 -2.4871 -5.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6768 -2.2054 -6.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5358 -4.1113 -9.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9910 -2.3631 -9.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9307 -3.3919 -9.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7547 -4.6169 -8.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3662 -5.1693 -7.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5436 -5.0780 -5.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2062 -5.0240 -6.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8084 -6.9334 -5.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4248 -6.0093 -4.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5199 -6.9886 -3.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2918 -1.6523 -2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9200 -2.7287 -1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6704 -4.7923 -0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2710 -6.6902 -0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4502 -6.3891 -4.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9266 -4.8967 -0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0749 -2.6181 -0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0247 -4.4601 -3.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8811 -3.8855 -2.2815 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
3 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 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
14 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 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 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
27 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
22 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
38 40 1 0 0 0 0
18 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
48 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
56 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 1 0 0 0 0
52 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 2 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
66 75 1 0 0 0 0
75 76 1 0 0 0 0
75 77 1 0 0 0 0
77 78 1 0 0 0 0
40 34 1 0 0 0 0
61 54 1 0 0 0 0
77 64 1 0 0 0 0
73 67 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
2 82 1 0 0 0 0
2 83 1 0 0 0 0
3 84 1 6 0 0 0
4 85 1 0 0 0 0
4 86 1 0 0 0 0
4 87 1 0 0 0 0
5 88 1 0 0 0 0
5 89 1 0 0 0 0
6 90 1 0 0 0 0
6 91 1 0 0 0 0
7 92 1 0 0 0 0
7 93 1 0 0 0 0
8 94 1 0 0 0 0
8 95 1 0 0 0 0
9 96 1 0 0 0 0
9 97 1 0 0 0 0
10 98 1 0 0 0 0
10 99 1 0 0 0 0
14100 1 6 0 0 0
15101 1 1 0 0 0
16102 1 0 0 0 0
16103 1 0 0 0 0
16104 1 0 0 0 0
17105 1 0 0 0 0
17106 1 0 0 0 0
17107 1 0 0 0 0
18108 1 1 0 0 0
19109 1 0 0 0 0
22110 1 6 0 0 0
23111 1 0 0 0 0
26112 1 0 0 0 0
27113 1 6 0 0 0
30114 1 0 0 0 0
31115 1 6 0 0 0
32116 1 0 0 0 0
32117 1 0 0 0 0
32118 1 0 0 0 0
33119 1 0 0 0 0
33120 1 0 0 0 0
33121 1 0 0 0 0
34122 1 6 0 0 0
35123 1 0 0 0 0
35124 1 0 0 0 0
36125 1 0 0 0 0
36126 1 0 0 0 0
39127 1 0 0 0 0
39128 1 0 0 0 0
40129 1 0 0 0 0
43130 1 0 0 0 0
44131 1 0 0 0 0
44132 1 0 0 0 0
45133 1 0 0 0 0
45134 1 0 0 0 0
46135 1 0 0 0 0
46136 1 0 0 0 0
47137 1 0 0 0 0
48138 1 6 0 0 0
51139 1 0 0 0 0
52140 1 1 0 0 0
54141 1 1 0 0 0
56142 1 1 0 0 0
57143 1 0 0 0 0
57144 1 0 0 0 0
58145 1 0 0 0 0
58146 1 0 0 0 0
59147 1 6 0 0 0
60148 1 0 0 0 0
61149 1 6 0 0 0
63150 1 0 0 0 0
63151 1 0 0 0 0
63152 1 0 0 0 0
64153 1 1 0 0 0
66154 1 1 0 0 0
68155 1 0 0 0 0
69156 1 0 0 0 0
72157 1 0 0 0 0
75158 1 1 0 0 0
76159 1 0 0 0 0
77160 1 6 0 0 0
78161 1 0 0 0 0
M END
3D MOL for NP0004310 (Muraymycin B1)
RDKit 3D
161164 0 0 0 0 0 0 0 0999 V2000
5.1386 8.0634 2.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6485 7.9527 2.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3247 6.7416 1.6335 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8441 6.6446 1.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7682 5.4382 2.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1105 5.2409 3.6121 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4845 4.0965 4.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3313 2.6955 4.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1088 2.1757 2.8918 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9100 0.6785 2.6460 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5554 0.2480 2.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4063 -0.6341 1.3790 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4087 0.6262 2.9187 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0593 0.2409 2.6704 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4948 -0.4983 3.8747 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4061 -1.7187 4.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8388 -1.0909 3.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6287 1.5039 2.3369 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0164 1.6253 2.1570 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0165 1.8369 3.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7402 1.8957 4.3307 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4047 1.9839 2.6594 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4015 1.1926 3.3302 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3300 0.4320 2.5813 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2509 0.5182 1.3046 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3195 -0.4018 3.1208 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2463 -1.1183 2.2218 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5946 -1.2151 2.7603 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8496 -0.7077 3.9046 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5709 -1.8543 2.0213 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6423 -2.4773 1.8830 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4192 -3.3292 3.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5425 -3.2111 0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8065 3.4667 2.6535 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8814 4.2260 1.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6263 5.6302 2.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2192 5.6355 3.6014 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8485 4.8669 4.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4796 4.8368 5.8180 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9147 4.0250 3.9704 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0274 1.9979 1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7005 3.0047 1.0533 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2326 1.2255 -0.1042 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2387 1.4772 -1.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5596 0.5720 -2.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2731 0.7007 -3.8013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8401 0.3834 -4.5058 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3093 -0.8131 -4.9746 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3131 -1.4892 -5.9272 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8057 -0.9968 -6.1648 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6739 -2.6619 -6.5290 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0596 -1.8564 -4.2315 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2787 -2.8653 -5.1918 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5629 -3.0728 -5.5847 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7036 -2.6274 -6.9572 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9713 -3.0080 -7.2791 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1610 -3.2572 -8.7670 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5460 -3.6535 -8.9389 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2551 -4.3190 -6.6005 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3154 -4.2089 -5.7127 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9797 -4.5028 -5.7590 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2439 -5.2044 -4.6161 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4646 -6.3825 -4.6699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3121 -2.3643 -3.0605 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0584 -2.8355 -3.3143 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3250 -3.4974 -2.1649 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2187 -4.5890 -2.4138 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8521 -5.1588 -1.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7426 -6.2082 -1.5372 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9529 -6.6555 -2.8366 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7410 -7.6042 -3.0921 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2984 -6.0603 -3.8491 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4338 -5.0319 -3.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8703 -4.5398 -4.6632 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9003 -3.8826 -1.3896 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1182 -2.8903 -0.4151 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9792 -3.6066 -2.4530 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1849 -3.3153 -1.8887 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7565 7.6931 1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4011 7.5854 3.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4121 9.1531 2.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1145 8.0163 3.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3348 8.8358 1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8118 6.7803 0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5068 7.2548 0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3046 7.0531 2.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5603 5.5822 1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8614 5.3850 2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3694 4.6646 1.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9695 5.1535 3.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1497 6.2078 4.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8657 4.2223 5.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5511 4.2690 4.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2186 2.5163 3.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5643 2.0084 4.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0535 2.6796 1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2135 2.2365 3.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6258 0.4060 1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3034 0.1526 3.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0542 -0.4718 1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5871 0.1200 4.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0020 -2.3737 4.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4684 -2.3138 3.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4040 -1.3820 4.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1238 -0.8103 2.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8121 -2.2171 3.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5924 -0.8243 4.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3232 2.2454 3.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3415 1.5231 1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4292 1.6941 1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4431 1.1773 4.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4478 -0.5548 4.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2091 -0.5425 1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1506 -2.5631 2.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6518 -2.3101 1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4817 -3.9246 2.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2452 -2.6751 3.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2674 -4.0090 3.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1236 -2.5037 0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2414 -3.8258 1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9021 -3.7808 0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8091 3.5080 2.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2278 4.2685 0.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8754 3.7400 1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5501 6.2684 2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8271 6.0426 1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6485 5.4107 6.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0039 4.2761 6.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7193 3.8489 4.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8486 0.3539 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0097 2.5181 -1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3065 1.3183 -1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6696 0.8854 -2.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5277 -0.4399 -1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5658 1.8355 -4.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2469 0.2544 -4.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5905 1.1082 -4.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1290 -0.5281 -5.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5918 -2.8160 -7.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0417 -1.4179 -3.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3468 -2.4871 -5.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6768 -2.2054 -6.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5358 -4.1113 -9.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9910 -2.3631 -9.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9307 -3.3919 -9.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7547 -4.6169 -8.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3662 -5.1693 -7.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5436 -5.0780 -5.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2062 -5.0240 -6.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8084 -6.9334 -5.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4248 -6.0093 -4.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5199 -6.9886 -3.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2918 -1.6523 -2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9200 -2.7287 -1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6704 -4.7923 -0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2710 -6.6902 -0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4502 -6.3891 -4.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9266 -4.8967 -0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0749 -2.6181 -0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0247 -4.4601 -3.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8811 -3.8855 -2.2815 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
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
15 17 1 0
14 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 2 0
28 30 1 0
27 31 1 0
31 32 1 0
31 33 1 0
22 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 2 0
38 39 1 0
38 40 1 0
18 41 1 0
41 42 2 0
41 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 2 0
49 51 1 0
48 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
56 59 1 0
59 60 1 0
59 61 1 0
61 62 1 0
62 63 1 0
52 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 2 0
69 70 1 0
70 71 2 0
70 72 1 0
72 73 1 0
73 74 2 0
66 75 1 0
75 76 1 0
75 77 1 0
77 78 1 0
40 34 1 0
61 54 1 0
77 64 1 0
73 67 1 0
1 79 1 0
1 80 1 0
1 81 1 0
2 82 1 0
2 83 1 0
3 84 1 6
4 85 1 0
4 86 1 0
4 87 1 0
5 88 1 0
5 89 1 0
6 90 1 0
6 91 1 0
7 92 1 0
7 93 1 0
8 94 1 0
8 95 1 0
9 96 1 0
9 97 1 0
10 98 1 0
10 99 1 0
14100 1 6
15101 1 1
16102 1 0
16103 1 0
16104 1 0
17105 1 0
17106 1 0
17107 1 0
18108 1 1
19109 1 0
22110 1 6
23111 1 0
26112 1 0
27113 1 6
30114 1 0
31115 1 6
32116 1 0
32117 1 0
32118 1 0
33119 1 0
33120 1 0
33121 1 0
34122 1 6
35123 1 0
35124 1 0
36125 1 0
36126 1 0
39127 1 0
39128 1 0
40129 1 0
43130 1 0
44131 1 0
44132 1 0
45133 1 0
45134 1 0
46135 1 0
46136 1 0
47137 1 0
48138 1 6
51139 1 0
52140 1 1
54141 1 1
56142 1 1
57143 1 0
57144 1 0
58145 1 0
58146 1 0
59147 1 6
60148 1 0
61149 1 6
63150 1 0
63151 1 0
63152 1 0
64153 1 1
66154 1 1
68155 1 0
69156 1 0
72157 1 0
75158 1 1
76159 1 0
77160 1 6
78161 1 0
M END
3D SDF for NP0004310 (Muraymycin B1)
Mrv1652307012117523D
161164 0 0 0 0 999 V2000
5.1386 8.0634 2.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6485 7.9527 2.4371 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3247 6.7416 1.6335 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8441 6.6446 1.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7682 5.4382 2.3023 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1105 5.2409 3.6121 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4845 4.0965 4.4564 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3313 2.6955 4.0309 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1088 2.1757 2.8918 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9100 0.6785 2.6460 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5554 0.2480 2.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4063 -0.6341 1.3790 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4087 0.6262 2.9187 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0593 0.2409 2.6704 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4948 -0.4983 3.8747 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4061 -1.7187 4.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8388 -1.0909 3.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6287 1.5039 2.3369 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0164 1.6253 2.1570 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0165 1.8369 3.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7402 1.8957 4.3307 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4047 1.9839 2.6594 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4015 1.1926 3.3302 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3300 0.4320 2.5813 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2509 0.5182 1.3046 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3195 -0.4018 3.1208 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2463 -1.1183 2.2218 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5946 -1.2151 2.7603 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8496 -0.7077 3.9046 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5709 -1.8543 2.0213 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6423 -2.4773 1.8830 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4192 -3.3292 3.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5425 -3.2111 0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8065 3.4667 2.6535 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8814 4.2260 1.7561 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6263 5.6302 2.2152 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2192 5.6355 3.6014 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8485 4.8669 4.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4796 4.8368 5.8180 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9147 4.0250 3.9704 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0274 1.9979 1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7005 3.0047 1.0533 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2326 1.2255 -0.1042 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2387 1.4772 -1.4324 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5596 0.5720 -2.3790 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2731 0.7007 -3.8013 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8401 0.3834 -4.5058 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3093 -0.8131 -4.9746 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3131 -1.4892 -5.9272 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8057 -0.9968 -6.1648 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6739 -2.6619 -6.5290 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0596 -1.8564 -4.2315 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2787 -2.8653 -5.1918 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5629 -3.0728 -5.5847 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7036 -2.6274 -6.9572 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9713 -3.0080 -7.2791 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1610 -3.2572 -8.7670 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5460 -3.6535 -8.9389 N 0 0 2 0 0 0 0 0 0 0 0 0
5.2551 -4.3190 -6.6005 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3154 -4.2089 -5.7127 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9797 -4.5028 -5.7590 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2439 -5.2044 -4.6161 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4646 -6.3825 -4.6699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3121 -2.3643 -3.0605 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0584 -2.8355 -3.3143 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3250 -3.4974 -2.1649 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2187 -4.5890 -2.4138 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8521 -5.1588 -1.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7426 -6.2082 -1.5372 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9529 -6.6555 -2.8366 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7410 -7.6042 -3.0921 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2984 -6.0603 -3.8491 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4338 -5.0319 -3.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8703 -4.5398 -4.6632 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9003 -3.8826 -1.3896 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1182 -2.8903 -0.4151 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9792 -3.6066 -2.4530 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1849 -3.3153 -1.8887 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7565 7.6931 1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4011 7.5854 3.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4121 9.1531 2.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1145 8.0163 3.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3348 8.8358 1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8118 6.7803 0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5068 7.2548 0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3046 7.0531 2.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5603 5.5822 1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8614 5.3850 2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3694 4.6646 1.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9695 5.1535 3.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1497 6.2078 4.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8657 4.2223 5.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5511 4.2690 4.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2186 2.5163 3.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5643 2.0084 4.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0535 2.6796 1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2135 2.2365 3.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6258 0.4060 1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3034 0.1526 3.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0542 -0.4718 1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5871 0.1200 4.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0020 -2.3737 4.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4684 -2.3138 3.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4040 -1.3820 4.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1238 -0.8103 2.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8121 -2.2171 3.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5924 -0.8243 4.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3232 2.2454 3.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3415 1.5231 1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4292 1.6941 1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4431 1.1773 4.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4478 -0.5548 4.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2091 -0.5425 1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1506 -2.5631 2.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6518 -2.3101 1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4817 -3.9246 2.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2452 -2.6751 3.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2674 -4.0090 3.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1236 -2.5037 0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2414 -3.8258 1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9021 -3.7808 0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8091 3.5080 2.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2278 4.2685 0.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8754 3.7400 1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5501 6.2684 2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8271 6.0426 1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6485 5.4107 6.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0039 4.2761 6.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7193 3.8489 4.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8486 0.3539 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0097 2.5181 -1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3065 1.3183 -1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6696 0.8854 -2.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5277 -0.4399 -1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5658 1.8355 -4.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2469 0.2544 -4.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5905 1.1082 -4.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1290 -0.5281 -5.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5918 -2.8160 -7.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0417 -1.4179 -3.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3468 -2.4871 -5.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6768 -2.2054 -6.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5358 -4.1113 -9.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9910 -2.3631 -9.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9307 -3.3919 -9.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7547 -4.6169 -8.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3662 -5.1693 -7.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5436 -5.0780 -5.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2062 -5.0240 -6.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8084 -6.9334 -5.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4248 -6.0093 -4.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5199 -6.9886 -3.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2918 -1.6523 -2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9200 -2.7287 -1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6704 -4.7923 -0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2710 -6.6902 -0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4502 -6.3891 -4.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9266 -4.8967 -0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0749 -2.6181 -0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0247 -4.4601 -3.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8811 -3.8855 -2.2815 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
3 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 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
14 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 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 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
27 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
22 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
38 40 1 0 0 0 0
18 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
48 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
56 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 1 0 0 0 0
52 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 2 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
66 75 1 0 0 0 0
75 76 1 0 0 0 0
75 77 1 0 0 0 0
77 78 1 0 0 0 0
40 34 1 0 0 0 0
61 54 1 0 0 0 0
77 64 1 0 0 0 0
73 67 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
2 82 1 0 0 0 0
2 83 1 0 0 0 0
3 84 1 6 0 0 0
4 85 1 0 0 0 0
4 86 1 0 0 0 0
4 87 1 0 0 0 0
5 88 1 0 0 0 0
5 89 1 0 0 0 0
6 90 1 0 0 0 0
6 91 1 0 0 0 0
7 92 1 0 0 0 0
7 93 1 0 0 0 0
8 94 1 0 0 0 0
8 95 1 0 0 0 0
9 96 1 0 0 0 0
9 97 1 0 0 0 0
10 98 1 0 0 0 0
10 99 1 0 0 0 0
14100 1 6 0 0 0
15101 1 1 0 0 0
16102 1 0 0 0 0
16103 1 0 0 0 0
16104 1 0 0 0 0
17105 1 0 0 0 0
17106 1 0 0 0 0
17107 1 0 0 0 0
18108 1 1 0 0 0
19109 1 0 0 0 0
22110 1 6 0 0 0
23111 1 0 0 0 0
26112 1 0 0 0 0
27113 1 6 0 0 0
30114 1 0 0 0 0
31115 1 6 0 0 0
32116 1 0 0 0 0
32117 1 0 0 0 0
32118 1 0 0 0 0
33119 1 0 0 0 0
33120 1 0 0 0 0
33121 1 0 0 0 0
34122 1 6 0 0 0
35123 1 0 0 0 0
35124 1 0 0 0 0
36125 1 0 0 0 0
36126 1 0 0 0 0
39127 1 0 0 0 0
39128 1 0 0 0 0
40129 1 0 0 0 0
43130 1 0 0 0 0
44131 1 0 0 0 0
44132 1 0 0 0 0
45133 1 0 0 0 0
45134 1 0 0 0 0
46135 1 0 0 0 0
46136 1 0 0 0 0
47137 1 0 0 0 0
48138 1 6 0 0 0
51139 1 0 0 0 0
52140 1 1 0 0 0
54141 1 1 0 0 0
56142 1 1 0 0 0
57143 1 0 0 0 0
57144 1 0 0 0 0
58145 1 0 0 0 0
58146 1 0 0 0 0
59147 1 6 0 0 0
60148 1 0 0 0 0
61149 1 6 0 0 0
63150 1 0 0 0 0
63151 1 0 0 0 0
63152 1 0 0 0 0
64153 1 1 0 0 0
66154 1 1 0 0 0
68155 1 0 0 0 0
69156 1 0 0 0 0
72157 1 0 0 0 0
75158 1 1 0 0 0
76159 1 0 0 0 0
77160 1 6 0 0 0
78161 1 0 0 0 0
M END
> <DATABASE_ID>
NP0004310
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])N([H])C(=NC([H])([H])C1([H])[H])N([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])N([H])[H])[C@@]([H])(O[H])[C@@]1([H])OC([H])([H])[H])[C@@]1([H])O[C@@]([H])(N2C([H])=C([H])C(=O)N([H])C2=O)[C@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C49H83N11O18/c1-8-25(6)14-11-9-10-12-15-29(62)76-37(24(4)5)32(57-42(67)31(26-16-20-54-47(51)55-26)59-48(72)58-30(23(2)3)44(68)69)41(66)53-19-13-18-52-33(45(70)71)38(78-46-40(74-7)34(63)27(22-50)75-46)39-35(64)36(65)43(77-39)60-21-17-28(61)56-49(60)73/h17,21,23-27,30-40,43,46,52,63-65H,8-16,18-20,22,50H2,1-7H3,(H,53,66)(H,57,67)(H,68,69)(H,70,71)(H3,51,54,55)(H,56,61,73)(H2,58,59,72)/t25-,26-,27+,30-,31-,32-,33-,34+,35-,36+,37-,38-,39-,40+,43+,46-/m0/s1
> <INCHI_KEY>
VSULGNIXRPZMLV-AIQNNSQFSA-N
> <FORMULA>
C49H83N11O18
> <MOLECULAR_WEIGHT>
1114.262
> <EXACT_MASS>
1113.591754877
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
161
> <JCHEM_AVERAGE_POLARIZABILITY>
115.32072684055818
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-({[(S)-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]({[(1S,2S)-1-[(3-{[(1S,2S)-2-{[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy}-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino}propyl)carbamoyl]-3-methyl-2-{[(8S)-8-methyldecanoyl]oxy}butyl]carbamoyl})methyl]carbamoyl}amino)-3-methylbutanoic acid
> <ALOGPS_LOGP>
-0.29
> <JCHEM_LOGP>
-5.768529803708663
> <ALOGPS_LOGS>
-3.65
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
3.316184953268055
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3746030514837124
> <JCHEM_PKA_STRONGEST_BASIC>
10.589078582359713
> <JCHEM_POLAR_SURFACE_AREA>
435.7100000000001
> <JCHEM_REFRACTIVITY>
270.10720000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
33
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.48e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({[(S)-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]({[(1S,2S)-1-[(3-{[(1S,2S)-2-{[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy}-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino}propyl)carbamoyl]-3-methyl-2-{[(8S)-8-methyldecanoyl]oxy}butyl]carbamoyl})methyl]carbamoyl}amino)-3-methylbutanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0004310 (Muraymycin B1)
RDKit 3D
161164 0 0 0 0 0 0 0 0999 V2000
5.1386 8.0634 2.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6485 7.9527 2.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3247 6.7416 1.6335 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8441 6.6446 1.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7682 5.4382 2.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1105 5.2409 3.6121 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4845 4.0965 4.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3313 2.6955 4.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1088 2.1757 2.8918 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9100 0.6785 2.6460 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5554 0.2480 2.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4063 -0.6341 1.3790 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4087 0.6262 2.9187 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0593 0.2409 2.6704 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4948 -0.4983 3.8747 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4061 -1.7187 4.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8388 -1.0909 3.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6287 1.5039 2.3369 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0164 1.6253 2.1570 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0165 1.8369 3.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7402 1.8957 4.3307 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4047 1.9839 2.6594 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4015 1.1926 3.3302 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3300 0.4320 2.5813 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2509 0.5182 1.3046 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3195 -0.4018 3.1208 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2463 -1.1183 2.2218 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5946 -1.2151 2.7603 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8496 -0.7077 3.9046 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5709 -1.8543 2.0213 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6423 -2.4773 1.8830 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4192 -3.3292 3.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5425 -3.2111 0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8065 3.4667 2.6535 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8814 4.2260 1.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6263 5.6302 2.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2192 5.6355 3.6014 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8485 4.8669 4.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4796 4.8368 5.8180 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9147 4.0250 3.9704 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0274 1.9979 1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7005 3.0047 1.0533 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2326 1.2255 -0.1042 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2387 1.4772 -1.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5596 0.5720 -2.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2731 0.7007 -3.8013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8401 0.3834 -4.5058 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3093 -0.8131 -4.9746 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3131 -1.4892 -5.9272 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8057 -0.9968 -6.1648 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6739 -2.6619 -6.5290 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0596 -1.8564 -4.2315 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2787 -2.8653 -5.1918 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5629 -3.0728 -5.5847 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7036 -2.6274 -6.9572 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9713 -3.0080 -7.2791 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1610 -3.2572 -8.7670 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5460 -3.6535 -8.9389 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2551 -4.3190 -6.6005 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3154 -4.2089 -5.7127 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9797 -4.5028 -5.7590 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2439 -5.2044 -4.6161 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4646 -6.3825 -4.6699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3121 -2.3643 -3.0605 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0584 -2.8355 -3.3143 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3250 -3.4974 -2.1649 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2187 -4.5890 -2.4138 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8521 -5.1588 -1.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7426 -6.2082 -1.5372 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9529 -6.6555 -2.8366 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7410 -7.6042 -3.0921 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2984 -6.0603 -3.8491 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4338 -5.0319 -3.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8703 -4.5398 -4.6632 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9003 -3.8826 -1.3896 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1182 -2.8903 -0.4151 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9792 -3.6066 -2.4530 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1849 -3.3153 -1.8887 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7565 7.6931 1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4011 7.5854 3.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4121 9.1531 2.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1145 8.0163 3.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3348 8.8358 1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8118 6.7803 0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5068 7.2548 0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3046 7.0531 2.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5603 5.5822 1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8614 5.3850 2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3694 4.6646 1.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9695 5.1535 3.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1497 6.2078 4.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8657 4.2223 5.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5511 4.2690 4.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2186 2.5163 3.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5643 2.0084 4.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0535 2.6796 1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2135 2.2365 3.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6258 0.4060 1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3034 0.1526 3.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0542 -0.4718 1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5871 0.1200 4.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0020 -2.3737 4.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4684 -2.3138 3.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4040 -1.3820 4.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1238 -0.8103 2.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8121 -2.2171 3.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5924 -0.8243 4.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3232 2.2454 3.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3415 1.5231 1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4292 1.6941 1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4431 1.1773 4.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4478 -0.5548 4.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2091 -0.5425 1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1506 -2.5631 2.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6518 -2.3101 1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4817 -3.9246 2.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2452 -2.6751 3.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2674 -4.0090 3.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1236 -2.5037 0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2414 -3.8258 1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9021 -3.7808 0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8091 3.5080 2.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2278 4.2685 0.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8754 3.7400 1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5501 6.2684 2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8271 6.0426 1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6485 5.4107 6.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0039 4.2761 6.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7193 3.8489 4.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8486 0.3539 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0097 2.5181 -1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3065 1.3183 -1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6696 0.8854 -2.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5277 -0.4399 -1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5658 1.8355 -4.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2469 0.2544 -4.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5905 1.1082 -4.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1290 -0.5281 -5.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5918 -2.8160 -7.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0417 -1.4179 -3.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3468 -2.4871 -5.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6768 -2.2054 -6.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5358 -4.1113 -9.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9910 -2.3631 -9.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9307 -3.3919 -9.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7547 -4.6169 -8.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3662 -5.1693 -7.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5436 -5.0780 -5.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2062 -5.0240 -6.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8084 -6.9334 -5.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4248 -6.0093 -4.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5199 -6.9886 -3.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2918 -1.6523 -2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9200 -2.7287 -1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6704 -4.7923 -0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2710 -6.6902 -0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4502 -6.3891 -4.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9266 -4.8967 -0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0749 -2.6181 -0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0247 -4.4601 -3.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8811 -3.8855 -2.2815 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
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
15 17 1 0
14 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 2 0
28 30 1 0
27 31 1 0
31 32 1 0
31 33 1 0
22 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 2 0
38 39 1 0
38 40 1 0
18 41 1 0
41 42 2 0
41 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 2 0
49 51 1 0
48 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
56 59 1 0
59 60 1 0
59 61 1 0
61 62 1 0
62 63 1 0
52 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 2 0
69 70 1 0
70 71 2 0
70 72 1 0
72 73 1 0
73 74 2 0
66 75 1 0
75 76 1 0
75 77 1 0
77 78 1 0
40 34 1 0
61 54 1 0
77 64 1 0
73 67 1 0
1 79 1 0
1 80 1 0
1 81 1 0
2 82 1 0
2 83 1 0
3 84 1 6
4 85 1 0
4 86 1 0
4 87 1 0
5 88 1 0
5 89 1 0
6 90 1 0
6 91 1 0
7 92 1 0
7 93 1 0
8 94 1 0
8 95 1 0
9 96 1 0
9 97 1 0
10 98 1 0
10 99 1 0
14100 1 6
15101 1 1
16102 1 0
16103 1 0
16104 1 0
17105 1 0
17106 1 0
17107 1 0
18108 1 1
19109 1 0
22110 1 6
23111 1 0
26112 1 0
27113 1 6
30114 1 0
31115 1 6
32116 1 0
32117 1 0
32118 1 0
33119 1 0
33120 1 0
33121 1 0
34122 1 6
35123 1 0
35124 1 0
36125 1 0
36126 1 0
39127 1 0
39128 1 0
40129 1 0
43130 1 0
44131 1 0
44132 1 0
45133 1 0
45134 1 0
46135 1 0
46136 1 0
47137 1 0
48138 1 6
51139 1 0
52140 1 1
54141 1 1
56142 1 1
57143 1 0
57144 1 0
58145 1 0
58146 1 0
59147 1 6
60148 1 0
61149 1 6
63150 1 0
63151 1 0
63152 1 0
64153 1 1
66154 1 1
68155 1 0
69156 1 0
72157 1 0
75158 1 1
76159 1 0
77160 1 6
78161 1 0
M END
PDB for NP0004310 (Muraymycin B1)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 5.139 8.063 2.691 0.00 0.00 C+0 HETATM 2 C UNK 0 3.648 7.953 2.437 0.00 0.00 C+0 HETATM 3 C UNK 0 3.325 6.742 1.634 0.00 0.00 C+0 HETATM 4 C UNK 0 1.844 6.645 1.393 0.00 0.00 C+0 HETATM 5 C UNK 0 3.768 5.438 2.302 0.00 0.00 C+0 HETATM 6 C UNK 0 3.111 5.241 3.612 0.00 0.00 C+0 HETATM 7 C UNK 0 3.485 4.096 4.456 0.00 0.00 C+0 HETATM 8 C UNK 0 3.331 2.696 4.031 0.00 0.00 C+0 HETATM 9 C UNK 0 4.109 2.176 2.892 0.00 0.00 C+0 HETATM 10 C UNK 0 3.910 0.679 2.646 0.00 0.00 C+0 HETATM 11 C UNK 0 2.555 0.248 2.342 0.00 0.00 C+0 HETATM 12 O UNK 0 2.406 -0.634 1.379 0.00 0.00 O+0 HETATM 13 O UNK 0 1.409 0.626 2.919 0.00 0.00 O+0 HETATM 14 C UNK 0 0.059 0.241 2.670 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.495 -0.498 3.875 0.00 0.00 C+0 HETATM 16 C UNK 0 0.406 -1.719 4.128 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.839 -1.091 3.459 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.629 1.504 2.337 0.00 0.00 C+0 HETATM 19 N UNK 0 -2.016 1.625 2.157 0.00 0.00 N+0 HETATM 20 C UNK 0 -3.017 1.837 3.134 0.00 0.00 C+0 HETATM 21 O UNK 0 -2.740 1.896 4.331 0.00 0.00 O+0 HETATM 22 C UNK 0 -4.405 1.984 2.659 0.00 0.00 C+0 HETATM 23 N UNK 0 -5.402 1.193 3.330 0.00 0.00 N+0 HETATM 24 C UNK 0 -6.330 0.432 2.581 0.00 0.00 C+0 HETATM 25 O UNK 0 -6.251 0.518 1.305 0.00 0.00 O+0 HETATM 26 N UNK 0 -7.319 -0.402 3.121 0.00 0.00 N+0 HETATM 27 C UNK 0 -8.246 -1.118 2.222 0.00 0.00 C+0 HETATM 28 C UNK 0 -9.595 -1.215 2.760 0.00 0.00 C+0 HETATM 29 O UNK 0 -9.850 -0.708 3.905 0.00 0.00 O+0 HETATM 30 O UNK 0 -10.571 -1.854 2.021 0.00 0.00 O+0 HETATM 31 C UNK 0 -7.642 -2.477 1.883 0.00 0.00 C+0 HETATM 32 C UNK 0 -7.419 -3.329 3.102 0.00 0.00 C+0 HETATM 33 C UNK 0 -8.543 -3.211 0.931 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.806 3.467 2.654 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.881 4.226 1.756 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.626 5.630 2.215 0.00 0.00 C+0 HETATM 37 N UNK 0 -3.219 5.636 3.601 0.00 0.00 N+0 HETATM 38 C UNK 0 -3.849 4.867 4.422 0.00 0.00 C+0 HETATM 39 N UNK 0 -3.480 4.837 5.818 0.00 0.00 N+0 HETATM 40 N UNK 0 -4.915 4.025 3.970 0.00 0.00 N+0 HETATM 41 C UNK 0 0.027 1.998 1.047 0.00 0.00 C+0 HETATM 42 O UNK 0 0.701 3.005 1.053 0.00 0.00 O+0 HETATM 43 N UNK 0 -0.233 1.226 -0.104 0.00 0.00 N+0 HETATM 44 C UNK 0 0.239 1.477 -1.432 0.00 0.00 C+0 HETATM 45 C UNK 0 -0.560 0.572 -2.379 0.00 0.00 C+0 HETATM 46 C UNK 0 -0.273 0.701 -3.801 0.00 0.00 C+0 HETATM 47 N UNK 0 0.840 0.383 -4.506 0.00 0.00 N+0 HETATM 48 C UNK 0 1.309 -0.813 -4.975 0.00 0.00 C+0 HETATM 49 C UNK 0 0.313 -1.489 -5.927 0.00 0.00 C+0 HETATM 50 O UNK 0 -0.806 -0.997 -6.165 0.00 0.00 O+0 HETATM 51 O UNK 0 0.674 -2.662 -6.529 0.00 0.00 O+0 HETATM 52 C UNK 0 2.060 -1.856 -4.231 0.00 0.00 C+0 HETATM 53 O UNK 0 2.279 -2.865 -5.192 0.00 0.00 O+0 HETATM 54 C UNK 0 3.563 -3.073 -5.585 0.00 0.00 C+0 HETATM 55 O UNK 0 3.704 -2.627 -6.957 0.00 0.00 O+0 HETATM 56 C UNK 0 4.971 -3.008 -7.279 0.00 0.00 C+0 HETATM 57 C UNK 0 5.161 -3.257 -8.767 0.00 0.00 C+0 HETATM 58 N UNK 0 6.546 -3.654 -8.939 0.00 0.00 N+0 HETATM 59 C UNK 0 5.255 -4.319 -6.601 0.00 0.00 C+0 HETATM 60 O UNK 0 6.315 -4.209 -5.713 0.00 0.00 O+0 HETATM 61 C UNK 0 3.980 -4.503 -5.759 0.00 0.00 C+0 HETATM 62 O UNK 0 4.244 -5.204 -4.616 0.00 0.00 O+0 HETATM 63 C UNK 0 3.465 -6.383 -4.670 0.00 0.00 C+0 HETATM 64 C UNK 0 1.312 -2.364 -3.061 0.00 0.00 C+0 HETATM 65 O UNK 0 0.058 -2.836 -3.314 0.00 0.00 O+0 HETATM 66 C UNK 0 -0.325 -3.497 -2.165 0.00 0.00 C+0 HETATM 67 N UNK 0 -1.219 -4.589 -2.414 0.00 0.00 N+0 HETATM 68 C UNK 0 -1.852 -5.159 -1.388 0.00 0.00 C+0 HETATM 69 C UNK 0 -2.743 -6.208 -1.537 0.00 0.00 C+0 HETATM 70 C UNK 0 -2.953 -6.656 -2.837 0.00 0.00 C+0 HETATM 71 O UNK 0 -3.741 -7.604 -3.092 0.00 0.00 O+0 HETATM 72 N UNK 0 -2.298 -6.060 -3.849 0.00 0.00 N+0 HETATM 73 C UNK 0 -1.434 -5.032 -3.654 0.00 0.00 C+0 HETATM 74 O UNK 0 -0.870 -4.540 -4.663 0.00 0.00 O+0 HETATM 75 C UNK 0 0.900 -3.883 -1.390 0.00 0.00 C+0 HETATM 76 O UNK 0 1.118 -2.890 -0.415 0.00 0.00 O+0 HETATM 77 C UNK 0 1.979 -3.607 -2.453 0.00 0.00 C+0 HETATM 78 O UNK 0 3.185 -3.315 -1.889 0.00 0.00 O+0 HETATM 79 H UNK 0 5.757 7.693 1.860 0.00 0.00 H+0 HETATM 80 H UNK 0 5.401 7.585 3.632 0.00 0.00 H+0 HETATM 81 H UNK 0 5.412 9.153 2.799 0.00 0.00 H+0 HETATM 82 H UNK 0 3.115 8.016 3.381 0.00 0.00 H+0 HETATM 83 H UNK 0 3.335 8.836 1.811 0.00 0.00 H+0 HETATM 84 H UNK 0 3.812 6.780 0.650 0.00 0.00 H+0 HETATM 85 H UNK 0 1.507 7.255 0.526 0.00 0.00 H+0 HETATM 86 H UNK 0 1.305 7.053 2.287 0.00 0.00 H+0 HETATM 87 H UNK 0 1.560 5.582 1.343 0.00 0.00 H+0 HETATM 88 H UNK 0 4.861 5.385 2.319 0.00 0.00 H+0 HETATM 89 H UNK 0 3.369 4.665 1.603 0.00 0.00 H+0 HETATM 90 H UNK 0 1.970 5.154 3.461 0.00 0.00 H+0 HETATM 91 H UNK 0 3.150 6.208 4.237 0.00 0.00 H+0 HETATM 92 H UNK 0 2.866 4.222 5.423 0.00 0.00 H+0 HETATM 93 H UNK 0 4.551 4.269 4.875 0.00 0.00 H+0 HETATM 94 H UNK 0 2.219 2.516 3.898 0.00 0.00 H+0 HETATM 95 H UNK 0 3.564 2.008 4.914 0.00 0.00 H+0 HETATM 96 H UNK 0 4.053 2.680 1.935 0.00 0.00 H+0 HETATM 97 H UNK 0 5.213 2.236 3.178 0.00 0.00 H+0 HETATM 98 H UNK 0 4.626 0.406 1.855 0.00 0.00 H+0 HETATM 99 H UNK 0 4.303 0.153 3.566 0.00 0.00 H+0 HETATM 100 H UNK 0 0.054 -0.472 1.842 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.587 0.120 4.778 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.002 -2.374 4.919 0.00 0.00 H+0 HETATM 103 H UNK 0 0.468 -2.314 3.198 0.00 0.00 H+0 HETATM 104 H UNK 0 1.404 -1.382 4.503 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.124 -0.810 2.435 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.812 -2.217 3.449 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.592 -0.824 4.211 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.323 2.245 3.140 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.341 1.523 1.116 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.429 1.694 1.567 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.443 1.177 4.359 0.00 0.00 H+0 HETATM 112 H UNK 0 -7.448 -0.555 4.135 0.00 0.00 H+0 HETATM 113 H UNK 0 -8.209 -0.543 1.258 0.00 0.00 H+0 HETATM 114 H UNK 0 -11.151 -2.563 2.482 0.00 0.00 H+0 HETATM 115 H UNK 0 -6.652 -2.310 1.375 0.00 0.00 H+0 HETATM 116 H UNK 0 -6.482 -3.925 2.979 0.00 0.00 H+0 HETATM 117 H UNK 0 -7.245 -2.675 3.984 0.00 0.00 H+0 HETATM 118 H UNK 0 -8.267 -4.009 3.332 0.00 0.00 H+0 HETATM 119 H UNK 0 -9.124 -2.504 0.281 0.00 0.00 H+0 HETATM 120 H UNK 0 -9.241 -3.826 1.505 0.00 0.00 H+0 HETATM 121 H UNK 0 -7.902 -3.781 0.218 0.00 0.00 H+0 HETATM 122 H UNK 0 -5.809 3.508 2.191 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.228 4.269 0.699 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.875 3.740 1.694 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.550 6.268 2.080 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.827 6.043 1.542 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.648 5.411 6.135 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.004 4.276 6.497 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.719 3.849 4.610 0.00 0.00 H+0 HETATM 130 H UNK 0 -0.849 0.354 0.042 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.010 2.518 -1.714 0.00 0.00 H+0 HETATM 132 H UNK 0 1.307 1.318 -1.583 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.670 0.885 -2.223 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.528 -0.440 -1.977 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.566 1.835 -4.028 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.247 0.254 -4.312 0.00 0.00 H+0 HETATM 137 H UNK 0 1.591 1.108 -4.425 0.00 0.00 H+0 HETATM 138 H UNK 0 2.129 -0.528 -5.840 0.00 0.00 H+0 HETATM 139 H UNK 0 0.592 -2.816 -7.548 0.00 0.00 H+0 HETATM 140 H UNK 0 3.042 -1.418 -3.922 0.00 0.00 H+0 HETATM 141 H UNK 0 4.347 -2.487 -5.085 0.00 0.00 H+0 HETATM 142 H UNK 0 5.677 -2.205 -6.948 0.00 0.00 H+0 HETATM 143 H UNK 0 4.536 -4.111 -9.073 0.00 0.00 H+0 HETATM 144 H UNK 0 4.991 -2.363 -9.389 0.00 0.00 H+0 HETATM 145 H UNK 0 6.931 -3.392 -9.877 0.00 0.00 H+0 HETATM 146 H UNK 0 6.755 -4.617 -8.660 0.00 0.00 H+0 HETATM 147 H UNK 0 5.366 -5.169 -7.306 0.00 0.00 H+0 HETATM 148 H UNK 0 6.544 -5.078 -5.305 0.00 0.00 H+0 HETATM 149 H UNK 0 3.206 -5.024 -6.401 0.00 0.00 H+0 HETATM 150 H UNK 0 3.808 -6.933 -5.592 0.00 0.00 H+0 HETATM 151 H UNK 0 2.425 -6.009 -4.912 0.00 0.00 H+0 HETATM 152 H UNK 0 3.520 -6.989 -3.772 0.00 0.00 H+0 HETATM 153 H UNK 0 1.292 -1.652 -2.218 0.00 0.00 H+0 HETATM 154 H UNK 0 -0.920 -2.729 -1.570 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.670 -4.792 -0.389 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.271 -6.690 -0.733 0.00 0.00 H+0 HETATM 157 H UNK 0 -2.450 -6.389 -4.821 0.00 0.00 H+0 HETATM 158 H UNK 0 0.927 -4.897 -0.999 0.00 0.00 H+0 HETATM 159 H UNK 0 2.075 -2.618 -0.437 0.00 0.00 H+0 HETATM 160 H UNK 0 2.025 -4.460 -3.097 0.00 0.00 H+0 HETATM 161 H UNK 0 3.881 -3.886 -2.281 0.00 0.00 H+0 CONECT 1 2 79 80 81 CONECT 2 1 3 82 83 CONECT 3 2 4 5 84 CONECT 4 3 85 86 87 CONECT 5 3 6 88 89 CONECT 6 5 7 90 91 CONECT 7 6 8 92 93 CONECT 8 7 9 94 95 CONECT 9 8 10 96 97 CONECT 10 9 11 98 99 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 CONECT 14 13 15 18 100 CONECT 15 14 16 17 101 CONECT 16 15 102 103 104 CONECT 17 15 105 106 107 CONECT 18 14 19 41 108 CONECT 19 18 20 109 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 34 110 CONECT 23 22 24 111 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 112 CONECT 27 26 28 31 113 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 114 CONECT 31 27 32 33 115 CONECT 32 31 116 117 118 CONECT 33 31 119 120 121 CONECT 34 22 35 40 122 CONECT 35 34 36 123 124 CONECT 36 35 37 125 126 CONECT 37 36 38 CONECT 38 37 39 40 CONECT 39 38 127 128 CONECT 40 38 34 129 CONECT 41 18 42 43 CONECT 42 41 CONECT 43 41 44 130 CONECT 44 43 45 131 132 CONECT 45 44 46 133 134 CONECT 46 45 47 135 136 CONECT 47 46 48 137 CONECT 48 47 49 52 138 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 139 CONECT 52 48 53 64 140 CONECT 53 52 54 CONECT 54 53 55 61 141 CONECT 55 54 56 CONECT 56 55 57 59 142 CONECT 57 56 58 143 144 CONECT 58 57 145 146 CONECT 59 56 60 61 147 CONECT 60 59 148 CONECT 61 59 62 54 149 CONECT 62 61 63 CONECT 63 62 150 151 152 CONECT 64 52 65 77 153 CONECT 65 64 66 CONECT 66 65 67 75 154 CONECT 67 66 68 73 CONECT 68 67 69 155 CONECT 69 68 70 156 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 73 157 CONECT 73 72 74 67 CONECT 74 73 CONECT 75 66 76 77 158 CONECT 76 75 159 CONECT 77 75 78 64 160 CONECT 78 77 161 CONECT 79 1 CONECT 80 1 CONECT 81 1 CONECT 82 2 CONECT 83 2 CONECT 84 3 CONECT 85 4 CONECT 86 4 CONECT 87 4 CONECT 88 5 CONECT 89 5 CONECT 90 6 CONECT 91 6 CONECT 92 7 CONECT 93 7 CONECT 94 8 CONECT 95 8 CONECT 96 9 CONECT 97 9 CONECT 98 10 CONECT 99 10 CONECT 100 14 CONECT 101 15 CONECT 102 16 CONECT 103 16 CONECT 104 16 CONECT 105 17 CONECT 106 17 CONECT 107 17 CONECT 108 18 CONECT 109 19 CONECT 110 22 CONECT 111 23 CONECT 112 26 CONECT 113 27 CONECT 114 30 CONECT 115 31 CONECT 116 32 CONECT 117 32 CONECT 118 32 CONECT 119 33 CONECT 120 33 CONECT 121 33 CONECT 122 34 CONECT 123 35 CONECT 124 35 CONECT 125 36 CONECT 126 36 CONECT 127 39 CONECT 128 39 CONECT 129 40 CONECT 130 43 CONECT 131 44 CONECT 132 44 CONECT 133 45 CONECT 134 45 CONECT 135 46 CONECT 136 46 CONECT 137 47 CONECT 138 48 CONECT 139 51 CONECT 140 52 CONECT 141 54 CONECT 142 56 CONECT 143 57 CONECT 144 57 CONECT 145 58 CONECT 146 58 CONECT 147 59 CONECT 148 60 CONECT 149 61 CONECT 150 63 CONECT 151 63 CONECT 152 63 CONECT 153 64 CONECT 154 66 CONECT 155 68 CONECT 156 69 CONECT 157 72 CONECT 158 75 CONECT 159 76 CONECT 160 77 CONECT 161 78 MASTER 0 0 0 0 0 0 0 0 161 0 328 0 END SMILES for NP0004310 (Muraymycin B1)[H]OC(=O)[C@@]([H])(N([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])N([H])C(=NC([H])([H])C1([H])[H])N([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])N([H])[H])[C@@]([H])(O[H])[C@@]1([H])OC([H])([H])[H])[C@@]1([H])O[C@@]([H])(N2C([H])=C([H])C(=O)N([H])C2=O)[C@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0004310 (Muraymycin B1)InChI=1S/C49H83N11O18/c1-8-25(6)14-11-9-10-12-15-29(62)76-37(24(4)5)32(57-42(67)31(26-16-20-54-47(51)55-26)59-48(72)58-30(23(2)3)44(68)69)41(66)53-19-13-18-52-33(45(70)71)38(78-46-40(74-7)34(63)27(22-50)75-46)39-35(64)36(65)43(77-39)60-21-17-28(61)56-49(60)73/h17,21,23-27,30-40,43,46,52,63-65H,8-16,18-20,22,50H2,1-7H3,(H,53,66)(H,57,67)(H,68,69)(H,70,71)(H3,51,54,55)(H,56,61,73)(H2,58,59,72)/t25-,26-,27+,30-,31-,32-,33-,34+,35-,36+,37-,38-,39-,40+,43+,46-/m0/s1 3D Structure for NP0004310 (Muraymycin B1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C49H83N11O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1114.2620 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1113.59175 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-({[(S)-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]({[(1S,2S)-1-[(3-{[(1S,2S)-2-{[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy}-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino}propyl)carbamoyl]-3-methyl-2-{[(8S)-8-methyldecanoyl]oxy}butyl]carbamoyl})methyl]carbamoyl}amino)-3-methylbutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-({[(S)-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]({[(1S,2S)-1-[(3-{[(1S,2S)-2-{[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy}-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino}propyl)carbamoyl]-3-methyl-2-{[(8S)-8-methyldecanoyl]oxy}butyl]carbamoyl})methyl]carbamoyl}amino)-3-methylbutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)CCCCCCC(=O)O[C@@H](C(C)C)[C@H](NC(=O)[C@@H](NC(=O)N[C@@H](C(C)C)C(O)=O)[C@@H]1CCN=C(N)N1)C(=O)NCCCN[C@@H]([C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1OC)[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C49H83N11O18/c1-8-25(6)14-11-9-10-12-15-29(62)76-37(24(4)5)32(57-42(67)31(26-16-20-54-47(51)55-26)59-48(72)58-30(23(2)3)44(68)69)41(66)53-19-13-18-52-33(45(70)71)38(78-46-40(74-7)34(63)27(22-50)75-46)39-35(64)36(65)43(77-39)60-21-17-28(61)56-49(60)73/h17,21,23-27,30-40,43,46,52,63-65H,8-16,18-20,22,50H2,1-7H3,(H,53,66)(H,57,67)(H,68,69)(H,70,71)(H3,51,54,55)(H,56,61,73)(H2,58,59,72)/t25?,26-,27+,30-,31-,32-,33-,34+,35-,36+,37-,38-,39-,40+,43+,46-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VSULGNIXRPZMLV-AIQNNSQFSA-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 | NPA011335 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78442651 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139586241 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
