Showing NP-Card for Muraminomicin B (NP0020360)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 05:47:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:33:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0020360 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Muraminomicin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Muraminomicin B 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-[(3-{[5-({4-[(3-carboxypropanoyl)oxy]-6-ethyl-3,5-dimethoxyoxan-2-yl}oxy)-3-methyl-5-oxopentanoyl]oxy}tridecanoyl)oxy]-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0020360 (Muraminomicin B)
Mrv1652307042107513D
167171 0 0 0 0 999 V2000
-1.8124 -0.2024 8.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7805 -0.8390 6.8394 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9217 -0.0316 5.8774 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4702 1.3710 5.7349 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5732 2.1153 4.7832 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5072 1.4754 3.4180 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9231 1.4775 2.8459 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8373 0.8466 1.4906 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1835 0.7944 0.7715 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8878 0.1425 -0.5567 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0417 -0.0047 -1.4769 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1236 -0.8323 -0.8758 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7402 -2.2199 -0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5714 -2.9801 0.0667 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5345 -2.7729 -0.8418 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1652 -4.1052 -0.5278 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9340 -4.1948 0.3463 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0867 -5.2775 0.0405 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1536 -6.4609 0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0456 -5.0315 -0.7811 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0728 -4.1911 -0.0915 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4727 -4.9025 1.0621 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3685 -4.1749 2.2192 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5400 -4.9077 3.2455 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.2192 -3.4377 5.0500 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4276 -3.8252 4.1451 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4779 -4.4207 5.0760 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8062 -3.9633 4.7197 N 0 0 2 0 0 0 0 0 0 0 0 0
2.6319 -4.1678 2.8271 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.6981 -3.5274 -0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8522 -2.9462 0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.6442 -0.9807 0.5056 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5319 -1.5703 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5059 -0.8433 -0.0638 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5116 -4.9707 -1.0002 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0338 -5.3579 -1.0622 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.4311 -4.4774 -2.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7907 -4.1956 -2.4766 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9325 -3.2345 -3.5414 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9546 -4.8083 -1.8748 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1762 -4.7239 -2.6704 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5110 1.2351 -1.9850 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3674 1.5943 -3.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7802 0.7158 -4.0353 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8380 2.8797 -3.8823 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2965 3.0993 -5.2731 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8297 4.4100 -5.8014 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7988 3.1525 -5.3063 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2130 4.2343 -4.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9846 5.1836 -4.1965 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9118 4.3403 -4.0779 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4693 5.4632 -3.3300 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6822 5.9593 -3.8169 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4692 6.7159 -2.9482 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9859 8.1239 -2.8446 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8599 8.9120 -1.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7498 6.0797 -1.6438 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0698 6.0014 -1.2509 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2311 6.4509 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1616 4.6473 -1.7438 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6287 4.0451 -2.9071 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3226 2.8479 -2.9379 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5273 2.3034 -1.8405 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6391 0.9145 3.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4278 -0.1789 1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1863 1.4817 0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6866 1.7541 0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5076 -0.3620 0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9112 10.0021 -2.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9025 8.5779 -1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1824 6.5843 -0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3348 6.3477 0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7388 5.8023 0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9342 7.4675 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4007 4.0852 -0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5511 2.8113 -4.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.7302 0.2236 -3.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3423 1.0582 -3.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
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82167 1 0 0 0 0
M END
3D MOL for NP0020360 (Muraminomicin B)
RDKit 3D
167171 0 0 0 0 0 0 0 0999 V2000
-1.8124 -0.2024 8.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7805 -0.8390 6.8394 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9217 -0.0316 5.8774 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4702 1.3710 5.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5732 2.1153 4.7832 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5072 1.4754 3.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9231 1.4775 2.8459 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8373 0.8466 1.4906 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1835 0.7944 0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8878 0.1425 -0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0417 -0.0047 -1.4769 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1236 -0.8323 -0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7402 -2.2199 -0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5714 -2.9801 0.0667 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5345 -2.7729 -0.8418 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1652 -4.1052 -0.5278 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9340 -4.1948 0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0867 -5.2775 0.0405 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1536 -6.4609 0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0456 -5.0315 -0.7811 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0728 -4.1911 -0.0915 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4727 -4.9025 1.0621 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3685 -4.1749 2.2192 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5400 -4.9077 3.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0931 -4.3963 4.5500 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2192 -3.4377 5.0500 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.4779 -4.4207 5.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8062 -3.9633 4.7197 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6319 -4.1678 2.8271 O 0 0 0 0 0 0 0 0 0 0 0 0
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7.8522 -2.9462 0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
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82167 1 0
M END
3D SDF for NP0020360 (Muraminomicin B)
Mrv1652307042107513D
167171 0 0 0 0 999 V2000
-1.8124 -0.2024 8.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.4594 -2.7204 4.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3875 -5.5073 5.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2502 -4.0474 6.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3305 -3.5981 5.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7722 -3.2492 3.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2288 -3.4499 -1.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0638 -3.0572 -1.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8005 -4.5557 -0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7847 -3.4978 0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6322 0.0083 0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9245 -5.2478 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0839 -5.3158 -1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7524 -6.0102 -0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0706 -6.9434 -2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5199 3.3518 -6.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.4677 6.7761 -3.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0780 8.2300 -2.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1612 8.5859 -3.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4555 8.9545 -0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9112 10.0021 -2.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9025 8.5779 -1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1824 6.5843 -0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3348 6.3477 0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7388 5.8023 0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9342 7.4675 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4007 4.0852 -0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5511 2.8113 -4.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0234 1.9043 -4.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7302 0.2236 -3.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3423 1.0582 -3.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3807 -1.8403 -5.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9738 4.0784 -1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6297 4.7592 0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
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8 9 1 0 0 0 0
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42 43 1 0 0 0 0
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50 51 2 0 0 0 0
50 52 1 0 0 0 0
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53 54 1 0 0 0 0
54 55 2 0 0 0 0
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57 59 1 0 0 0 0
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65 68 1 0 0 0 0
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71 80 1 0 0 0 0
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49 16 1 0 0 0 0
80 63 1 0 0 0 0
30 23 1 0 0 0 0
43 31 1 0 0 0 0
40 34 1 0 0 0 0
1 83 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
2 86 1 0 0 0 0
2 87 1 0 0 0 0
3 88 1 0 0 0 0
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4 90 1 0 0 0 0
4 91 1 0 0 0 0
5 92 1 0 0 0 0
5 93 1 0 0 0 0
6 94 1 0 0 0 0
6 95 1 0 0 0 0
7 96 1 0 0 0 0
7 97 1 0 0 0 0
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9100 1 0 0 0 0
9101 1 0 0 0 0
10102 1 0 0 0 0
10103 1 0 0 0 0
11104 1 6 0 0 0
12105 1 0 0 0 0
12106 1 0 0 0 0
16107 1 1 0 0 0
17108 1 0 0 0 0
17109 1 0 0 0 0
19110 1 0 0 0 0
19111 1 0 0 0 0
19112 1 0 0 0 0
20113 1 6 0 0 0
21114 1 1 0 0 0
23115 1 6 0 0 0
24116 1 0 0 0 0
24117 1 0 0 0 0
25118 1 1 0 0 0
26119 1 0 0 0 0
27120 1 6 0 0 0
28121 1 0 0 0 0
28122 1 0 0 0 0
29123 1 0 0 0 0
29124 1 0 0 0 0
31125 1 6 0 0 0
33126 1 6 0 0 0
35127 1 0 0 0 0
36128 1 0 0 0 0
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42130 1 0 0 0 0
42131 1 0 0 0 0
43132 1 1 0 0 0
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57141 1 6 0 0 0
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58144 1 0 0 0 0
59145 1 0 0 0 0
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76161 1 0 0 0 0
76162 1 0 0 0 0
79163 1 0 0 0 0
80164 1 6 0 0 0
82165 1 0 0 0 0
82166 1 0 0 0 0
82167 1 0 0 0 0
M END
> <DATABASE_ID>
NP0020360
> <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])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])O[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]1([H])OC([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C54H85N5O23/c1-8-10-11-12-13-14-15-16-17-30(75-40(66)22-29(3)23-41(67)81-53-50(74-7)49(47(73-6)33(9-2)78-53)80-39(65)19-18-38(63)64)24-42(68)76-35-28-57(4)45(51(69)58(5)44(35)52(70)71)48(82-43-26-31(60)34(27-55)77-43)46-32(61)25-37(79-46)59-21-20-36(62)56-54(59)72/h20-21,29-35,37,43-50,53,60-61H,8-19,22-28,55H2,1-7H3,(H,63,64)(H,70,71)(H,56,62,72)/t29-,30+,31+,32+,33+,34-,35-,37-,43+,44+,45-,46+,47+,48-,49+,50-,53+/m1/s1
> <INCHI_KEY>
RAMUMLAKGUHXBF-OWBPSHCYSA-N
> <FORMULA>
C54H85N5O23
> <MOLECULAR_WEIGHT>
1172.286
> <EXACT_MASS>
1171.563534017
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
167
> <JCHEM_AVERAGE_POLARIZABILITY>
120.29372460399179
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,5S,6R)-2-[(R)-{[(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-{[(3S)-3-{[(3R)-5-{[(2S,3R,4S,5S,6S)-4-[(3-carboxypropanoyl)oxy]-6-ethyl-3,5-dimethoxyoxan-2-yl]oxy}-3-methyl-5-oxopentanoyl]oxy}tridecanoyl]oxy}-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid
> <ALOGPS_LOGP>
0.16
> <JCHEM_LOGP>
-2.2110843259150825
> <ALOGPS_LOGS>
-3.92
> <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>
278.06770000000023
> <JCHEM_ROTATABLE_BOND_COUNT>
36
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.42e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,6R)-2-[(R)-{[(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-{[(3S)-3-{[(3R)-5-{[(2S,3R,4S,5S,6S)-4-[(3-carboxypropanoyl)oxy]-6-ethyl-3,5-dimethoxyoxan-2-yl]oxy}-3-methyl-5-oxopentanoyl]oxy}tridecanoyl]oxy}-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0020360 (Muraminomicin B)
RDKit 3D
167171 0 0 0 0 0 0 0 0999 V2000
-1.8124 -0.2024 8.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7805 -0.8390 6.8394 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9217 -0.0316 5.8774 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4702 1.3710 5.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5732 2.1153 4.7832 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5072 1.4754 3.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9231 1.4775 2.8459 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8373 0.8466 1.4906 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1835 0.7944 0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8878 0.1425 -0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0417 -0.0047 -1.4769 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1236 -0.8323 -0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7402 -2.2199 -0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5714 -2.9801 0.0667 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5345 -2.7729 -0.8418 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1652 -4.1052 -0.5278 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9340 -4.1948 0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0867 -5.2775 0.0405 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1536 -6.4609 0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0456 -5.0315 -0.7811 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0728 -4.1911 -0.0915 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4727 -4.9025 1.0621 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3685 -4.1749 2.2192 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5400 -4.9077 3.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0931 -4.3963 4.5500 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2192 -3.4377 5.0500 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4276 -3.8252 4.1451 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4779 -4.4207 5.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8062 -3.9633 4.7197 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6319 -4.1678 2.8271 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3338 -4.0458 -0.9147 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2697 -3.3258 -0.1246 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3904 -3.4428 -0.9822 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5531 -2.8401 -0.4426 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6981 -3.5274 -0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8522 -2.9462 0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8171 -1.6554 0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8444 -1.1035 1.0982 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6442 -0.9807 0.5056 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5319 -1.5703 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5059 -0.8433 -0.0638 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5116 -4.9707 -1.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0338 -5.3579 -1.0622 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8173 -5.9923 -2.2615 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4311 -4.4774 -2.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3880 -4.1956 -2.9766 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7907 -4.1956 -2.4766 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9325 -3.2345 -3.5414 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9546 -4.8083 -1.8748 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1762 -4.7239 -2.6704 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2037 -4.1976 -3.7812 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3542 -5.2638 -2.1454 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5110 1.2351 -1.9850 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3674 1.5943 -3.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7802 0.7158 -4.0353 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8380 2.8797 -3.8823 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2965 3.0993 -5.2731 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8297 4.4100 -5.8014 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7988 3.1525 -5.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2130 4.2343 -4.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9846 5.1836 -4.1965 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9118 4.3403 -4.0779 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4693 5.4632 -3.3300 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6822 5.9593 -3.8169 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4692 6.7159 -2.9482 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9859 8.1239 -2.8446 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8599 8.9120 -1.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7498 6.0797 -1.6438 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0698 6.0014 -1.2509 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2311 6.4509 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1616 4.6473 -1.7438 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6287 4.0451 -2.9071 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3226 2.8479 -2.9379 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5273 2.3034 -1.8405 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8290 2.1794 -4.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5290 0.8868 -3.7866 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0179 0.2519 -5.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8528 0.7163 -6.1725 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7106 -0.9571 -4.8612 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3088 4.9112 -1.8903 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6906 5.9601 -1.0334 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7841 5.5949 -0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8469 0.2923 8.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6749 0.5229 8.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9465 -0.9994 8.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7964 -0.9144 6.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3395 -1.8469 6.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0070 -0.5478 4.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1356 -0.0332 6.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5165 1.3422 5.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4560 1.8510 6.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4378 2.2615 5.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9956 3.1585 4.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0619 0.4824 3.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0754 2.1885 2.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6391 0.9145 3.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2026 2.5338 2.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4278 -0.1789 1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1863 1.4817 0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6866 1.7541 0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8125 0.1153 1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4568 -0.8484 -0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0389 0.7191 -1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6444 -0.5644 -2.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5076 -0.3620 0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0274 -0.8921 -1.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0058 -4.6444 -0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2820 -4.2860 1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4517 -3.1948 0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7040 -6.3590 1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1522 -6.9574 0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7416 -7.2328 0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5247 -6.0076 -1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7566 -3.2010 0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9838 -3.1482 2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7684 -6.0122 3.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5424 -4.6989 3.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1900 -5.1870 5.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.3348 6.3477 0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0927 6.4906 0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6297 4.7592 0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
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2 3 1 0
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82167 1 0
M END
PDB for NP0020360 (Muraminomicin B)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 -1.812 -0.202 8.206 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.781 -0.839 6.839 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.922 -0.032 5.877 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.470 1.371 5.735 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.573 2.115 4.783 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.507 1.475 3.418 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.923 1.478 2.846 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.837 0.847 1.491 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.184 0.794 0.772 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.888 0.143 -0.557 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.042 -0.005 -1.477 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.124 -0.832 -0.876 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.740 -2.220 -0.542 0.00 0.00 C+0 HETATM 14 O UNK 0 -5.571 -2.980 0.067 0.00 0.00 O+0 HETATM 15 O UNK 0 -3.535 -2.773 -0.842 0.00 0.00 O+0 HETATM 16 C UNK 0 -3.165 -4.105 -0.528 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.934 -4.195 0.346 0.00 0.00 C+0 HETATM 18 N UNK 0 -1.087 -5.277 0.041 0.00 0.00 N+0 HETATM 19 C UNK 0 -1.154 -6.461 0.784 0.00 0.00 C+0 HETATM 20 C UNK 0 0.046 -5.032 -0.781 0.00 0.00 C+0 HETATM 21 C UNK 0 1.073 -4.191 -0.092 0.00 0.00 C+0 HETATM 22 O UNK 0 1.473 -4.902 1.062 0.00 0.00 O+0 HETATM 23 C UNK 0 1.369 -4.175 2.219 0.00 0.00 C+0 HETATM 24 C UNK 0 0.540 -4.908 3.245 0.00 0.00 C+0 HETATM 25 C UNK 0 1.093 -4.396 4.550 0.00 0.00 C+0 HETATM 26 O UNK 0 0.219 -3.438 5.050 0.00 0.00 O+0 HETATM 27 C UNK 0 2.428 -3.825 4.145 0.00 0.00 C+0 HETATM 28 C UNK 0 3.478 -4.421 5.076 0.00 0.00 C+0 HETATM 29 N UNK 0 4.806 -3.963 4.720 0.00 0.00 N+0 HETATM 30 O UNK 0 2.632 -4.168 2.827 0.00 0.00 O+0 HETATM 31 C UNK 0 2.334 -4.046 -0.915 0.00 0.00 C+0 HETATM 32 O UNK 0 3.270 -3.326 -0.125 0.00 0.00 O+0 HETATM 33 C UNK 0 4.390 -3.443 -0.982 0.00 0.00 C+0 HETATM 34 N UNK 0 5.553 -2.840 -0.443 0.00 0.00 N+0 HETATM 35 C UNK 0 6.698 -3.527 -0.348 0.00 0.00 C+0 HETATM 36 C UNK 0 7.852 -2.946 0.183 0.00 0.00 C+0 HETATM 37 C UNK 0 7.817 -1.655 0.613 0.00 0.00 C+0 HETATM 38 O UNK 0 8.844 -1.103 1.098 0.00 0.00 O+0 HETATM 39 N UNK 0 6.644 -0.981 0.506 0.00 0.00 N+0 HETATM 40 C UNK 0 5.532 -1.570 -0.016 0.00 0.00 C+0 HETATM 41 O UNK 0 4.506 -0.843 -0.064 0.00 0.00 O+0 HETATM 42 C UNK 0 4.512 -4.971 -1.000 0.00 0.00 C+0 HETATM 43 C UNK 0 3.034 -5.358 -1.062 0.00 0.00 C+0 HETATM 44 O UNK 0 2.817 -5.992 -2.261 0.00 0.00 O+0 HETATM 45 C UNK 0 -0.431 -4.477 -2.075 0.00 0.00 C+0 HETATM 46 O UNK 0 0.388 -4.196 -2.977 0.00 0.00 O+0 HETATM 47 N UNK 0 -1.791 -4.196 -2.477 0.00 0.00 N+0 HETATM 48 C UNK 0 -1.933 -3.235 -3.541 0.00 0.00 C+0 HETATM 49 C UNK 0 -2.955 -4.808 -1.875 0.00 0.00 C+0 HETATM 50 C UNK 0 -4.176 -4.724 -2.670 0.00 0.00 C+0 HETATM 51 O UNK 0 -4.204 -4.198 -3.781 0.00 0.00 O+0 HETATM 52 O UNK 0 -5.354 -5.264 -2.145 0.00 0.00 O+0 HETATM 53 O UNK 0 -4.511 1.235 -1.985 0.00 0.00 O+0 HETATM 54 C UNK 0 -4.367 1.594 -3.313 0.00 0.00 C+0 HETATM 55 O UNK 0 -3.780 0.716 -4.035 0.00 0.00 O+0 HETATM 56 C UNK 0 -4.838 2.880 -3.882 0.00 0.00 C+0 HETATM 57 C UNK 0 -4.297 3.099 -5.273 0.00 0.00 C+0 HETATM 58 C UNK 0 -4.830 4.410 -5.801 0.00 0.00 C+0 HETATM 59 C UNK 0 -2.799 3.152 -5.306 0.00 0.00 C+0 HETATM 60 C UNK 0 -2.213 4.234 -4.518 0.00 0.00 C+0 HETATM 61 O UNK 0 -2.985 5.184 -4.197 0.00 0.00 O+0 HETATM 62 O UNK 0 -0.912 4.340 -4.078 0.00 0.00 O+0 HETATM 63 C UNK 0 -0.469 5.463 -3.330 0.00 0.00 C+0 HETATM 64 O UNK 0 0.682 5.959 -3.817 0.00 0.00 O+0 HETATM 65 C UNK 0 1.469 6.716 -2.948 0.00 0.00 C+0 HETATM 66 C UNK 0 0.986 8.124 -2.845 0.00 0.00 C+0 HETATM 67 C UNK 0 1.860 8.912 -1.912 0.00 0.00 C+0 HETATM 68 C UNK 0 1.750 6.080 -1.644 0.00 0.00 C+0 HETATM 69 O UNK 0 3.070 6.001 -1.251 0.00 0.00 O+0 HETATM 70 C UNK 0 3.231 6.451 0.026 0.00 0.00 C+0 HETATM 71 C UNK 0 1.162 4.647 -1.744 0.00 0.00 C+0 HETATM 72 O UNK 0 1.629 4.045 -2.907 0.00 0.00 O+0 HETATM 73 C UNK 0 2.323 2.848 -2.938 0.00 0.00 C+0 HETATM 74 O UNK 0 2.527 2.303 -1.841 0.00 0.00 O+0 HETATM 75 C UNK 0 2.829 2.179 -4.160 0.00 0.00 C+0 HETATM 76 C UNK 0 3.529 0.887 -3.787 0.00 0.00 C+0 HETATM 77 C UNK 0 4.018 0.252 -5.034 0.00 0.00 C+0 HETATM 78 O UNK 0 3.853 0.716 -6.173 0.00 0.00 O+0 HETATM 79 O UNK 0 4.711 -0.957 -4.861 0.00 0.00 O+0 HETATM 80 C UNK 0 -0.309 4.911 -1.890 0.00 0.00 C+0 HETATM 81 O UNK 0 -0.691 5.960 -1.033 0.00 0.00 O+0 HETATM 82 C UNK 0 -1.784 5.595 -0.289 0.00 0.00 C+0 HETATM 83 H UNK 0 -0.847 0.292 8.414 0.00 0.00 H+0 HETATM 84 H UNK 0 -2.675 0.523 8.287 0.00 0.00 H+0 HETATM 85 H UNK 0 -1.946 -0.999 8.966 0.00 0.00 H+0 HETATM 86 H UNK 0 -2.796 -0.914 6.398 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.339 -1.847 6.951 0.00 0.00 H+0 HETATM 88 H UNK 0 -1.007 -0.548 4.904 0.00 0.00 H+0 HETATM 89 H UNK 0 0.136 -0.033 6.187 0.00 0.00 H+0 HETATM 90 H UNK 0 -2.517 1.342 5.435 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.456 1.851 6.758 0.00 0.00 H+0 HETATM 92 H UNK 0 0.438 2.261 5.223 0.00 0.00 H+0 HETATM 93 H UNK 0 -0.996 3.159 4.705 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.062 0.482 3.450 0.00 0.00 H+0 HETATM 95 H UNK 0 0.075 2.188 2.769 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.639 0.915 3.475 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.203 2.534 2.727 0.00 0.00 H+0 HETATM 98 H UNK 0 -1.428 -0.179 1.497 0.00 0.00 H+0 HETATM 99 H UNK 0 -1.186 1.482 0.852 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.687 1.754 0.721 0.00 0.00 H+0 HETATM 101 H UNK 0 -3.813 0.115 1.384 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.457 -0.848 -0.341 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.039 0.719 -1.008 0.00 0.00 H+0 HETATM 104 H UNK 0 -3.644 -0.564 -2.367 0.00 0.00 H+0 HETATM 105 H UNK 0 -5.508 -0.362 0.084 0.00 0.00 H+0 HETATM 106 H UNK 0 -6.027 -0.892 -1.531 0.00 0.00 H+0 HETATM 107 H UNK 0 -4.006 -4.644 -0.016 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.282 -4.286 1.408 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.452 -3.195 0.301 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.704 -6.359 1.749 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.152 -6.957 0.957 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.742 -7.233 0.202 0.00 0.00 H+0 HETATM 113 H UNK 0 0.525 -6.008 -1.011 0.00 0.00 H+0 HETATM 114 H UNK 0 0.757 -3.201 0.229 0.00 0.00 H+0 HETATM 115 H UNK 0 0.984 -3.148 2.071 0.00 0.00 H+0 HETATM 116 H UNK 0 0.768 -6.012 3.171 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.542 -4.699 3.134 0.00 0.00 H+0 HETATM 118 H UNK 0 1.190 -5.187 5.313 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.570 -3.320 4.472 0.00 0.00 H+0 HETATM 120 H UNK 0 2.459 -2.720 4.227 0.00 0.00 H+0 HETATM 121 H UNK 0 3.388 -5.507 5.086 0.00 0.00 H+0 HETATM 122 H UNK 0 3.250 -4.047 6.100 0.00 0.00 H+0 HETATM 123 H UNK 0 5.330 -3.598 5.537 0.00 0.00 H+0 HETATM 124 H UNK 0 4.772 -3.249 3.967 0.00 0.00 H+0 HETATM 125 H UNK 0 2.229 -3.450 -1.819 0.00 0.00 H+0 HETATM 126 H UNK 0 4.064 -3.057 -1.960 0.00 0.00 H+0 HETATM 127 H UNK 0 6.801 -4.556 -0.668 0.00 0.00 H+0 HETATM 128 H UNK 0 8.785 -3.498 0.263 0.00 0.00 H+0 HETATM 129 H UNK 0 6.632 0.008 0.839 0.00 0.00 H+0 HETATM 130 H UNK 0 4.925 -5.248 -0.016 0.00 0.00 H+0 HETATM 131 H UNK 0 5.084 -5.316 -1.864 0.00 0.00 H+0 HETATM 132 H UNK 0 2.752 -6.010 -0.214 0.00 0.00 H+0 HETATM 133 H UNK 0 3.071 -6.943 -2.154 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.722 -2.491 -3.394 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.973 -2.673 -3.622 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.036 -3.778 -4.503 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.714 -5.893 -1.615 0.00 0.00 H+0 HETATM 138 H UNK 0 -5.749 -6.060 -2.656 0.00 0.00 H+0 HETATM 139 H UNK 0 -4.616 3.705 -3.208 0.00 0.00 H+0 HETATM 140 H UNK 0 -5.941 2.811 -3.980 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.641 2.288 -5.916 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.026 5.015 -6.286 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.629 4.186 -6.529 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.297 4.966 -4.963 0.00 0.00 H+0 HETATM 145 H UNK 0 -2.520 3.352 -6.386 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.380 2.185 -5.051 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.283 6.224 -3.303 0.00 0.00 H+0 HETATM 148 H UNK 0 2.468 6.776 -3.486 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.078 8.230 -2.554 0.00 0.00 H+0 HETATM 150 H UNK 0 1.161 8.586 -3.865 0.00 0.00 H+0 HETATM 151 H UNK 0 1.456 8.954 -0.879 0.00 0.00 H+0 HETATM 152 H UNK 0 1.911 10.002 -2.218 0.00 0.00 H+0 HETATM 153 H UNK 0 2.902 8.578 -1.901 0.00 0.00 H+0 HETATM 154 H UNK 0 1.182 6.584 -0.828 0.00 0.00 H+0 HETATM 155 H UNK 0 4.335 6.348 0.273 0.00 0.00 H+0 HETATM 156 H UNK 0 2.739 5.802 0.791 0.00 0.00 H+0 HETATM 157 H UNK 0 2.934 7.468 0.261 0.00 0.00 H+0 HETATM 158 H UNK 0 1.401 4.085 -0.820 0.00 0.00 H+0 HETATM 159 H UNK 0 3.551 2.811 -4.713 0.00 0.00 H+0 HETATM 160 H UNK 0 2.023 1.904 -4.871 0.00 0.00 H+0 HETATM 161 H UNK 0 2.730 0.224 -3.375 0.00 0.00 H+0 HETATM 162 H UNK 0 4.342 1.058 -3.055 0.00 0.00 H+0 HETATM 163 H UNK 0 4.381 -1.840 -5.192 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.974 4.078 -1.716 0.00 0.00 H+0 HETATM 165 H UNK 0 -2.672 5.344 -0.907 0.00 0.00 H+0 HETATM 166 H UNK 0 -2.093 6.491 0.323 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.630 4.759 0.407 0.00 0.00 H+0 CONECT 1 2 83 84 85 CONECT 2 1 3 86 87 CONECT 3 2 4 88 89 CONECT 4 3 5 90 91 CONECT 5 4 6 92 93 CONECT 6 5 7 94 95 CONECT 7 6 8 96 97 CONECT 8 7 9 98 99 CONECT 9 8 10 100 101 CONECT 10 9 11 102 103 CONECT 11 10 12 53 104 CONECT 12 11 13 105 106 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 CONECT 16 15 17 49 107 CONECT 17 16 18 108 109 CONECT 18 17 19 20 CONECT 19 18 110 111 112 CONECT 20 18 21 45 113 CONECT 21 20 22 31 114 CONECT 22 21 23 CONECT 23 22 24 30 115 CONECT 24 23 25 116 117 CONECT 25 24 26 27 118 CONECT 26 25 119 CONECT 27 25 28 30 120 CONECT 28 27 29 121 122 CONECT 29 28 123 124 CONECT 30 27 23 CONECT 31 21 32 43 125 CONECT 32 31 33 CONECT 33 32 34 42 126 CONECT 34 33 35 40 CONECT 35 34 36 127 CONECT 36 35 37 128 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 129 CONECT 40 39 41 34 CONECT 41 40 CONECT 42 33 43 130 131 CONECT 43 42 44 31 132 CONECT 44 43 133 CONECT 45 20 46 47 CONECT 46 45 CONECT 47 45 48 49 CONECT 48 47 134 135 136 CONECT 49 47 50 16 137 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 138 CONECT 53 11 54 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 139 140 CONECT 57 56 58 59 141 CONECT 58 57 142 143 144 CONECT 59 57 60 145 146 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 CONECT 63 62 64 80 147 CONECT 64 63 65 CONECT 65 64 66 68 148 CONECT 66 65 67 149 150 CONECT 67 66 151 152 153 CONECT 68 65 69 71 154 CONECT 69 68 70 CONECT 70 69 155 156 157 CONECT 71 68 72 80 158 CONECT 72 71 73 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 159 160 CONECT 76 75 77 161 162 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 163 CONECT 80 71 81 63 164 CONECT 81 80 82 CONECT 82 81 165 166 167 CONECT 83 1 CONECT 84 1 CONECT 85 1 CONECT 86 2 CONECT 87 2 CONECT 88 3 CONECT 89 3 CONECT 90 4 CONECT 91 4 CONECT 92 5 CONECT 93 5 CONECT 94 6 CONECT 95 6 CONECT 96 7 CONECT 97 7 CONECT 98 8 CONECT 99 8 CONECT 100 9 CONECT 101 9 CONECT 102 10 CONECT 103 10 CONECT 104 11 CONECT 105 12 CONECT 106 12 CONECT 107 16 CONECT 108 17 CONECT 109 17 CONECT 110 19 CONECT 111 19 CONECT 112 19 CONECT 113 20 CONECT 114 21 CONECT 115 23 CONECT 116 24 CONECT 117 24 CONECT 118 25 CONECT 119 26 CONECT 120 27 CONECT 121 28 CONECT 122 28 CONECT 123 29 CONECT 124 29 CONECT 125 31 CONECT 126 33 CONECT 127 35 CONECT 128 36 CONECT 129 39 CONECT 130 42 CONECT 131 42 CONECT 132 43 CONECT 133 44 CONECT 134 48 CONECT 135 48 CONECT 136 48 CONECT 137 49 CONECT 138 52 CONECT 139 56 CONECT 140 56 CONECT 141 57 CONECT 142 58 CONECT 143 58 CONECT 144 58 CONECT 145 59 CONECT 146 59 CONECT 147 63 CONECT 148 65 CONECT 149 66 CONECT 150 66 CONECT 151 67 CONECT 152 67 CONECT 153 67 CONECT 154 68 CONECT 155 70 CONECT 156 70 CONECT 157 70 CONECT 158 71 CONECT 159 75 CONECT 160 75 CONECT 161 76 CONECT 162 76 CONECT 163 79 CONECT 164 80 CONECT 165 82 CONECT 166 82 CONECT 167 82 MASTER 0 0 0 0 0 0 0 0 167 0 342 0 END SMILES for NP0020360 (Muraminomicin B)[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])([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 NP0020360 (Muraminomicin B)InChI=1S/C54H85N5O23/c1-8-10-11-12-13-14-15-16-17-30(75-40(66)22-29(3)23-41(67)81-53-50(74-7)49(47(73-6)33(9-2)78-53)80-39(65)19-18-38(63)64)24-42(68)76-35-28-57(4)45(51(69)58(5)44(35)52(70)71)48(82-43-26-31(60)34(27-55)77-43)46-32(61)25-37(79-46)59-21-20-36(62)56-54(59)72/h20-21,29-35,37,43-50,53,60-61H,8-19,22-28,55H2,1-7H3,(H,63,64)(H,70,71)(H,56,62,72)/t29-,30+,31+,32+,33+,34-,35-,37-,43+,44+,45-,46+,47+,48-,49+,50-,53+/m1/s1 3D Structure for NP0020360 (Muraminomicin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C54H85N5O23 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1172.2860 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1171.56353 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,5S,6R)-2-[(R)-{[(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-{[(3S)-3-{[(3R)-5-{[(2S,3R,4S,5S,6S)-4-[(3-carboxypropanoyl)oxy]-6-ethyl-3,5-dimethoxyoxan-2-yl]oxy}-3-methyl-5-oxopentanoyl]oxy}tridecanoyl]oxy}-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,5S,6R)-2-[(R)-{[(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-{[(3S)-3-{[(3R)-5-{[(2S,3R,4S,5S,6S)-4-[(3-carboxypropanoyl)oxy]-6-ethyl-3,5-dimethoxyoxan-2-yl]oxy}-3-methyl-5-oxopentanoyl]oxy}tridecanoyl]oxy}-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCC(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/C54H85N5O23/c1-8-10-11-12-13-14-15-16-17-30(75-40(66)22-29(3)23-41(67)81-53-50(74-7)49(47(73-6)33(9-2)78-53)80-39(65)19-18-38(63)64)24-42(68)76-35-28-57(4)45(51(69)58(5)44(35)52(70)71)48(82-43-26-31(60)34(27-55)77-43)46-32(61)25-37(79-46)59-21-20-36(62)56-54(59)72/h20-21,29-35,37,43-50,53,60-61H,8-19,22-28,55H2,1-7H3,(H,63,64)(H,70,71)(H,56,62,72)/t29?,30?,31-,32-,33?,34+,35?,37+,43-,44?,45?,46-,47?,48?,49?,50?,53?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RAMUMLAKGUHXBF-OWBPSHCYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA024947 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 145720726 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
