Showing NP-Card for Muraymycin B5 (NP0004314)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 01:48:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:48:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004314 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Muraymycin B5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Muraymycin B5 is found in Streptomyces sp. 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,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-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-[(7-methyloctanoyl)oxy]butyl]-C-hydroxycarbonimidoyl}[(4S)-2-imino-1,3-diazinan-4-yl]methyl]-(C-hydroxycarbonimidoyl)amino}-3-methylbutanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0004314 (Muraymycin B5)
Mrv1652307012117523D
152155 0 0 0 0 999 V2000
1.1489 -6.1966 -5.9064 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0864 -5.3429 -4.6564 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4565 -5.2667 -4.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0714 -5.9549 -3.7101 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0521 -5.1761 -2.4334 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4985 -3.7417 -2.6450 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5607 -3.1013 -1.2977 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9741 -1.6671 -1.3098 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0282 -0.8591 -2.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9800 -1.2957 -2.6529 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2517 0.5126 -2.1706 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5840 1.4080 -2.8768 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1919 2.2180 -3.8335 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9295 1.4043 -4.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6587 3.2088 -4.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2384 2.2973 -1.7807 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9966 1.3450 -0.9915 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4286 1.3456 -1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9348 2.2105 -1.8595 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3355 0.4486 -0.3489 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6978 0.7135 -0.8116 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4344 -0.2454 -1.5744 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8625 -1.3298 -1.8380 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7416 -0.0090 -2.0203 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4388 -0.9972 -2.7950 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6459 -1.4275 -2.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9311 -0.9529 -0.9362 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5295 -2.3830 -2.5796 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8595 -0.4752 -4.1605 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7702 0.7033 -4.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6509 -0.1781 -5.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2735 0.6014 1.1540 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2745 -0.3801 1.7362 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8273 -1.0216 3.0092 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5666 -1.7158 2.7392 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6647 -1.0168 2.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4332 -1.6367 1.7968 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9781 0.3312 1.6887 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0940 2.8122 -0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4457 2.0418 -0.1798 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3739 4.1339 -1.1374 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4319 4.8561 -0.5686 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6216 5.0599 0.8518 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8886 4.0969 1.8972 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9798 3.2797 2.0750 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3546 2.1446 1.3952 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7513 2.3131 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2965 3.3549 -0.4605 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5065 1.2728 -0.9429 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5150 1.3789 2.0276 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7084 2.0780 2.0533 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6504 1.5689 1.2085 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1258 2.5143 0.2746 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0049 1.6805 -0.4608 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8277 2.5121 -1.4195 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6938 1.6118 -2.1541 N 0 0 2 0 0 0 0 0 0 0 0 0
-8.8492 1.0169 0.6105 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9449 -0.3427 0.2822 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9676 1.1874 1.8620 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9427 -0.0260 2.5005 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2169 0.7153 3.3044 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9886 0.1277 3.3573 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8401 -0.3564 4.6476 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.5246 0.2507 4.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8227 0.1751 4.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2290 -0.6832 5.6119 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4614 -0.7473 5.8796 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2834 1.5476 4.5500 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6070 1.5871 5.0359 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0038 -1.5377 -1.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3817 0.8402 -3.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9690 2.8590 -3.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2212 0.9971 -5.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6036 2.1218 -5.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5680 0.6227 -4.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1818 2.6484 -5.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3263 3.8090 -3.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0405 3.9077 -5.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8961 3.0262 -2.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5307 0.6512 -0.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1342 -0.6301 -0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1675 1.6146 -0.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2043 0.8855 -1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8109 -1.9034 -2.9437 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1008 -3.2215 -2.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4000 -1.2997 -4.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6766 1.2566 -3.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8165 0.3816 -4.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5179 1.3944 -4.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0067 0.3620 -5.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8812 0.3708 -4.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1866 -1.1096 -5.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6435 1.6189 1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4380 -1.1829 0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2534 0.1135 1.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5640 -1.7895 3.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6978 -0.3100 3.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5477 -1.1582 2.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4122 -2.5784 1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2339 1.0470 1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2298 4.6951 -1.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2119 5.9784 -0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3949 4.7305 -1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6541 5.6547 1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3542 5.9690 0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9357 3.4536 2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8265 4.7283 2.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8196 3.8044 2.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5201 1.3820 1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1465 1.1041 -1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6977 0.5409 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3275 0.6930 0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3411 0.9715 -0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1941 3.1510 -2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5067 3.1486 -0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1704 0.7274 -2.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0471 2.0514 -3.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8404 1.4773 0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7688 -0.5158 -0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3627 1.9643 2.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9703 -0.8108 1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9489 -0.1498 3.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3720 -1.3358 4.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8145 0.9364 3.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5381 0.7789 4.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6250 -2.0590 6.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2921 0.0945 6.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8761 2.5494 4.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1358 0.9488 4.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
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38 32 1 0 0 0 0
59 52 1 0 0 0 0
74 61 1 0 0 0 0
70 64 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
2 79 1 6 0 0 0
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5 86 1 0 0 0 0
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6 88 1 0 0 0 0
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12 93 1 6 0 0 0
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16101 1 6 0 0 0
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M END
3D MOL for NP0004314 (Muraymycin B5)
RDKit 3D
152155 0 0 0 0 0 0 0 0999 V2000
1.1489 -6.1966 -5.9064 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0864 -5.3429 -4.6564 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4565 -5.2667 -4.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0714 -5.9549 -3.7101 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0521 -5.1761 -2.4334 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4985 -3.7417 -2.6450 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5607 -3.1013 -1.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9741 -1.6671 -1.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0282 -0.8591 -2.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9800 -1.2957 -2.6529 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2517 0.5126 -2.1706 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5840 1.4080 -2.8768 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1919 2.2180 -3.8335 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9295 1.4043 -4.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6587 3.2088 -4.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2384 2.2973 -1.7807 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9966 1.3450 -0.9915 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4286 1.3456 -1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9348 2.2105 -1.8595 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3355 0.4486 -0.3489 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6978 0.7135 -0.8116 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4344 -0.2454 -1.5744 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8625 -1.3298 -1.8380 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7416 -0.0090 -2.0203 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4388 -0.9972 -2.7950 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6459 -1.4275 -2.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9311 -0.9529 -0.9362 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.8595 -0.4752 -4.1605 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7702 0.7033 -4.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6509 -0.1781 -5.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2735 0.6014 1.1540 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2745 -0.3801 1.7362 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8273 -1.0216 3.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5666 -1.7158 2.7392 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6647 -1.0168 2.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4332 -1.6367 1.7968 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9781 0.3312 1.6887 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0940 2.8122 -0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0
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75152 1 0
M END
3D SDF for NP0004314 (Muraymycin B5)
Mrv1652307012117523D
152155 0 0 0 0 999 V2000
1.1489 -6.1966 -5.9064 C 0 0 0 0 0 0 0 0 0 0 0 0
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18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
25 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
20 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
16 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 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 2 0 0 0 0
47 49 1 0 0 0 0
46 50 1 0 0 0 0
50 51 1 0 0 0 0
51 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
54 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
50 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
63 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
38 32 1 0 0 0 0
59 52 1 0 0 0 0
74 61 1 0 0 0 0
70 64 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
2 79 1 6 0 0 0
3 80 1 0 0 0 0
3 81 1 0 0 0 0
3 82 1 0 0 0 0
4 83 1 0 0 0 0
4 84 1 0 0 0 0
5 85 1 0 0 0 0
5 86 1 0 0 0 0
6 87 1 0 0 0 0
6 88 1 0 0 0 0
7 89 1 0 0 0 0
7 90 1 0 0 0 0
8 91 1 0 0 0 0
8 92 1 0 0 0 0
12 93 1 6 0 0 0
13 94 1 1 0 0 0
14 95 1 0 0 0 0
14 96 1 0 0 0 0
14 97 1 0 0 0 0
15 98 1 0 0 0 0
15 99 1 0 0 0 0
15100 1 0 0 0 0
16101 1 6 0 0 0
17102 1 0 0 0 0
20103 1 1 0 0 0
21104 1 0 0 0 0
24105 1 0 0 0 0
25106 1 6 0 0 0
28107 1 0 0 0 0
29108 1 6 0 0 0
30109 1 0 0 0 0
30110 1 0 0 0 0
30111 1 0 0 0 0
31112 1 0 0 0 0
31113 1 0 0 0 0
31114 1 0 0 0 0
32115 1 6 0 0 0
33116 1 0 0 0 0
33117 1 0 0 0 0
34118 1 0 0 0 0
34119 1 0 0 0 0
37120 1 0 0 0 0
37121 1 0 0 0 0
38122 1 0 0 0 0
41123 1 0 0 0 0
42124 1 0 0 0 0
42125 1 0 0 0 0
43126 1 0 0 0 0
43127 1 0 0 0 0
44128 1 0 0 0 0
44129 1 0 0 0 0
45130 1 0 0 0 0
46131 1 6 0 0 0
49132 1 0 0 0 0
50133 1 6 0 0 0
52134 1 6 0 0 0
54135 1 6 0 0 0
55136 1 0 0 0 0
55137 1 0 0 0 0
56138 1 0 0 0 0
56139 1 0 0 0 0
57140 1 1 0 0 0
58141 1 0 0 0 0
59142 1 1 0 0 0
60143 1 0 0 0 0
61144 1 1 0 0 0
63145 1 6 0 0 0
65146 1 0 0 0 0
66147 1 0 0 0 0
69148 1 0 0 0 0
72149 1 1 0 0 0
73150 1 0 0 0 0
74151 1 6 0 0 0
75152 1 0 0 0 0
M END
> <DATABASE_ID>
NP0004314
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])N([H])[C@]([H])(C(=O)O[H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])N([H])[H])[C@@]([H])(O[H])[C@@]1([H])O[H])[C@@]1([H])O[C@@]([H])(N2C([H])=C([H])C(=O)N([H])C2=O)[C@]([H])(O[H])[C@]1([H])O[H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[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])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C46H77N11O18/c1-20(2)11-8-7-9-12-26(59)73-35(22(5)6)29(54-39(65)28(23-13-17-51-44(48)52-23)56-45(70)55-27(21(3)4)41(66)67)38(64)50-16-10-15-49-30(42(68)69)36(75-43-34(63)31(60)24(19-47)72-43)37-32(61)33(62)40(74-37)57-18-14-25(58)53-46(57)71/h14,18,20-24,27-37,40,43,49,60-63H,7-13,15-17,19,47H2,1-6H3,(H,50,64)(H,54,65)(H,66,67)(H,68,69)(H3,48,51,52)(H,53,58,71)(H2,55,56,70)/t23-,24+,27-,28-,29-,30-,31+,32-,33+,34+,35-,36-,37-,40+,43-/m0/s1
> <INCHI_KEY>
KBHDQLSLVZLPRC-VPCIQXBHSA-N
> <FORMULA>
C46H77N11O18
> <MOLECULAR_WEIGHT>
1072.181
> <EXACT_MASS>
1071.544804683
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
152
> <JCHEM_AVERAGE_POLARIZABILITY>
109.27049832070978
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <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,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-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-[(7-methyloctanoyl)oxy]butyl]carbamoyl})methyl]carbamoyl}amino)-3-methylbutanoic acid
> <ALOGPS_LOGP>
-0.84
> <JCHEM_LOGP>
-7.257723925613754
> <ALOGPS_LOGS>
-3.39
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
3.315767621375933
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3374613225316336
> <JCHEM_PKA_STRONGEST_BASIC>
10.582302473521683
> <JCHEM_POLAR_SURFACE_AREA>
446.7100000000001
> <JCHEM_REFRACTIVITY>
256.1540000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
30
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.38e-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,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-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-[(7-methyloctanoyl)oxy]butyl]carbamoyl})methyl]carbamoyl}amino)-3-methylbutanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0004314 (Muraymycin B5)
RDKit 3D
152155 0 0 0 0 0 0 0 0999 V2000
1.1489 -6.1966 -5.9064 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0864 -5.3429 -4.6564 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4565 -5.2667 -4.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0714 -5.9549 -3.7101 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0521 -5.1761 -2.4334 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4985 -3.7417 -2.6450 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0282 -0.8591 -2.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9800 -1.2957 -2.6529 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2517 0.5126 -2.1706 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5840 1.4080 -2.8768 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1919 2.2180 -3.8335 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9295 1.4043 -4.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6587 3.2088 -4.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2384 2.2973 -1.7807 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9966 1.3450 -0.9915 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4286 1.3456 -1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9348 2.2105 -1.8595 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3355 0.4486 -0.3489 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6978 0.7135 -0.8116 N 0 0 0 0 0 0 0 0 0 0 0 0
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5.8625 -1.3298 -1.8380 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7416 -0.0090 -2.0203 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4388 -0.9972 -2.7950 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6459 -1.4275 -2.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9311 -0.9529 -0.9362 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5295 -2.3830 -2.5796 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8595 -0.4752 -4.1605 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7702 0.7033 -4.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6509 -0.1781 -5.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2735 0.6014 1.1540 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2745 -0.3801 1.7362 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8273 -1.0216 3.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5666 -1.7158 2.7392 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6647 -1.0168 2.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4332 -1.6367 1.7968 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9781 0.3312 1.6887 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0940 2.8122 -0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4457 2.0418 -0.1798 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3739 4.1339 -1.1374 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4319 4.8561 -0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6216 5.0599 0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8886 4.0969 1.8972 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9798 3.2797 2.0750 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3546 2.1446 1.3952 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7513 2.3131 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.6504 1.5689 1.2085 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.2290 -0.6832 5.6119 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4614 -0.7473 5.8796 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2973 -1.3993 6.2371 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0265 -1.3168 5.9349 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8018 -2.0441 6.5974 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3359 0.0937 6.4919 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2834 1.5476 4.5500 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6070 1.5871 5.0359 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0806 -6.8226 -5.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3817 0.8402 -3.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1818 2.6484 -5.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3263 3.8090 -3.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0405 3.9077 -5.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8961 3.0262 -2.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5307 0.6512 -0.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1342 -0.6301 -0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1675 1.6146 -0.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2043 0.8855 -1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8109 -1.9034 -2.9437 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1008 -3.2215 -2.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4000 -1.2997 -4.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6766 1.2566 -3.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8165 0.3816 -4.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5179 1.3944 -4.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0067 0.3620 -5.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8812 0.3708 -4.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1866 -1.1096 -5.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6435 1.6189 1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4380 -1.1829 0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2534 0.1135 1.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5640 -1.7895 3.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6978 -0.3100 3.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5477 -1.1582 2.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4122 -2.5784 1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2339 1.0470 1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2298 4.6951 -1.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5381 0.7789 4.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6250 -2.0590 6.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
2 3 1 0
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4 5 1 0
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8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 1 0
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13 15 1 0
12 16 1 0
16 17 1 0
17 18 1 0
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20103 1 1
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49132 1 0
50133 1 6
52134 1 6
54135 1 6
55136 1 0
55137 1 0
56138 1 0
56139 1 0
57140 1 1
58141 1 0
59142 1 1
60143 1 0
61144 1 1
63145 1 6
65146 1 0
66147 1 0
69148 1 0
72149 1 1
73150 1 0
74151 1 6
75152 1 0
M END
PDB for NP0004314 (Muraymycin B5)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 1.149 -6.197 -5.906 0.00 0.00 C+0 HETATM 2 C UNK 0 1.086 -5.343 -4.656 0.00 0.00 C+0 HETATM 3 C UNK 0 2.457 -5.267 -4.031 0.00 0.00 C+0 HETATM 4 C UNK 0 0.071 -5.955 -3.710 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.052 -5.176 -2.433 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.499 -3.742 -2.645 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.561 -3.101 -1.298 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.974 -1.667 -1.310 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.028 -0.859 -2.073 0.00 0.00 C+0 HETATM 10 O UNK 0 0.980 -1.296 -2.653 0.00 0.00 O+0 HETATM 11 O UNK 0 -0.252 0.513 -2.171 0.00 0.00 O+0 HETATM 12 C UNK 0 0.584 1.408 -2.877 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.192 2.218 -3.833 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.930 1.404 -4.870 0.00 0.00 C+0 HETATM 15 C UNK 0 0.659 3.209 -4.606 0.00 0.00 C+0 HETATM 16 C UNK 0 1.238 2.297 -1.781 0.00 0.00 C+0 HETATM 17 N UNK 0 1.997 1.345 -0.992 0.00 0.00 N+0 HETATM 18 C UNK 0 3.429 1.346 -1.074 0.00 0.00 C+0 HETATM 19 O UNK 0 3.935 2.211 -1.859 0.00 0.00 O+0 HETATM 20 C UNK 0 4.335 0.449 -0.349 0.00 0.00 C+0 HETATM 21 N UNK 0 5.698 0.714 -0.812 0.00 0.00 N+0 HETATM 22 C UNK 0 6.434 -0.245 -1.574 0.00 0.00 C+0 HETATM 23 O UNK 0 5.862 -1.330 -1.838 0.00 0.00 O+0 HETATM 24 N UNK 0 7.742 -0.009 -2.020 0.00 0.00 N+0 HETATM 25 C UNK 0 8.439 -0.997 -2.795 0.00 0.00 C+0 HETATM 26 C UNK 0 9.646 -1.428 -2.062 0.00 0.00 C+0 HETATM 27 O UNK 0 9.931 -0.953 -0.936 0.00 0.00 O+0 HETATM 28 O UNK 0 10.530 -2.383 -2.580 0.00 0.00 O+0 HETATM 29 C UNK 0 8.860 -0.475 -4.160 0.00 0.00 C+0 HETATM 30 C UNK 0 9.770 0.703 -4.064 0.00 0.00 C+0 HETATM 31 C UNK 0 7.651 -0.178 -5.041 0.00 0.00 C+0 HETATM 32 C UNK 0 4.274 0.601 1.154 0.00 0.00 C+0 HETATM 33 C UNK 0 5.274 -0.380 1.736 0.00 0.00 C+0 HETATM 34 C UNK 0 4.827 -1.022 3.009 0.00 0.00 C+0 HETATM 35 N UNK 0 3.567 -1.716 2.739 0.00 0.00 N+0 HETATM 36 C UNK 0 2.665 -1.017 2.081 0.00 0.00 C+0 HETATM 37 N UNK 0 1.433 -1.637 1.797 0.00 0.00 N+0 HETATM 38 N UNK 0 2.978 0.331 1.689 0.00 0.00 N+0 HETATM 39 C UNK 0 0.094 2.812 -0.983 0.00 0.00 C+0 HETATM 40 O UNK 0 -0.446 2.042 -0.180 0.00 0.00 O+0 HETATM 41 N UNK 0 -0.374 4.134 -1.137 0.00 0.00 N+0 HETATM 42 C UNK 0 -1.432 4.856 -0.569 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.622 5.060 0.852 0.00 0.00 C+0 HETATM 44 C UNK 0 -1.889 4.097 1.897 0.00 0.00 C+0 HETATM 45 N UNK 0 -2.980 3.280 2.075 0.00 0.00 N+0 HETATM 46 C UNK 0 -3.355 2.145 1.395 0.00 0.00 C+0 HETATM 47 C UNK 0 -3.751 2.313 -0.040 0.00 0.00 C+0 HETATM 48 O UNK 0 -4.297 3.355 -0.461 0.00 0.00 O+0 HETATM 49 O UNK 0 -3.506 1.273 -0.943 0.00 0.00 O+0 HETATM 50 C UNK 0 -4.515 1.379 2.028 0.00 0.00 C+0 HETATM 51 O UNK 0 -5.708 2.078 2.053 0.00 0.00 O+0 HETATM 52 C UNK 0 -6.650 1.569 1.208 0.00 0.00 C+0 HETATM 53 O UNK 0 -7.126 2.514 0.275 0.00 0.00 O+0 HETATM 54 C UNK 0 -8.005 1.681 -0.461 0.00 0.00 C+0 HETATM 55 C UNK 0 -8.828 2.512 -1.420 0.00 0.00 C+0 HETATM 56 N UNK 0 -9.694 1.612 -2.154 0.00 0.00 N+0 HETATM 57 C UNK 0 -8.849 1.017 0.611 0.00 0.00 C+0 HETATM 58 O UNK 0 -8.945 -0.343 0.282 0.00 0.00 O+0 HETATM 59 C UNK 0 -7.968 1.187 1.862 0.00 0.00 C+0 HETATM 60 O UNK 0 -7.943 -0.026 2.501 0.00 0.00 O+0 HETATM 61 C UNK 0 -4.217 0.715 3.304 0.00 0.00 C+0 HETATM 62 O UNK 0 -2.989 0.128 3.357 0.00 0.00 O+0 HETATM 63 C UNK 0 -2.840 -0.356 4.648 0.00 0.00 C+0 HETATM 64 N UNK 0 -1.444 -0.478 4.960 0.00 0.00 N+0 HETATM 65 C UNK 0 -0.525 0.251 4.318 0.00 0.00 C+0 HETATM 66 C UNK 0 0.823 0.175 4.617 0.00 0.00 C+0 HETATM 67 C UNK 0 1.229 -0.683 5.612 0.00 0.00 C+0 HETATM 68 O UNK 0 2.461 -0.747 5.880 0.00 0.00 O+0 HETATM 69 N UNK 0 0.297 -1.399 6.237 0.00 0.00 N+0 HETATM 70 C UNK 0 -1.026 -1.317 5.935 0.00 0.00 C+0 HETATM 71 O UNK 0 -1.802 -2.044 6.597 0.00 0.00 O+0 HETATM 72 C UNK 0 -3.510 0.667 5.530 0.00 0.00 C+0 HETATM 73 O UNK 0 -4.336 0.094 6.492 0.00 0.00 O+0 HETATM 74 C UNK 0 -4.283 1.548 4.550 0.00 0.00 C+0 HETATM 75 O UNK 0 -5.607 1.587 5.036 0.00 0.00 O+0 HETATM 76 H UNK 0 2.081 -6.823 -5.907 0.00 0.00 H+0 HETATM 77 H UNK 0 0.284 -6.887 -5.999 0.00 0.00 H+0 HETATM 78 H UNK 0 1.135 -5.545 -6.810 0.00 0.00 H+0 HETATM 79 H UNK 0 0.803 -4.295 -4.938 0.00 0.00 H+0 HETATM 80 H UNK 0 2.616 -4.289 -3.499 0.00 0.00 H+0 HETATM 81 H UNK 0 2.579 -6.054 -3.236 0.00 0.00 H+0 HETATM 82 H UNK 0 3.283 -5.342 -4.775 0.00 0.00 H+0 HETATM 83 H UNK 0 0.383 -6.979 -3.451 0.00 0.00 H+0 HETATM 84 H UNK 0 -0.929 -6.009 -4.175 0.00 0.00 H+0 HETATM 85 H UNK 0 0.940 -5.236 -1.913 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.773 -5.687 -1.775 0.00 0.00 H+0 HETATM 87 H UNK 0 0.062 -3.216 -3.415 0.00 0.00 H+0 HETATM 88 H UNK 0 -1.566 -3.775 -3.025 0.00 0.00 H+0 HETATM 89 H UNK 0 0.434 -3.246 -0.814 0.00 0.00 H+0 HETATM 90 H UNK 0 -1.269 -3.716 -0.671 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.003 -1.290 -0.250 0.00 0.00 H+0 HETATM 92 H UNK 0 -2.004 -1.538 -1.752 0.00 0.00 H+0 HETATM 93 H UNK 0 1.382 0.840 -3.369 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.969 2.859 -3.322 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.221 0.997 -5.607 0.00 0.00 H+0 HETATM 96 H UNK 0 -1.604 2.122 -5.419 0.00 0.00 H+0 HETATM 97 H UNK 0 -1.568 0.623 -4.391 0.00 0.00 H+0 HETATM 98 H UNK 0 1.182 2.648 -5.416 0.00 0.00 H+0 HETATM 99 H UNK 0 1.326 3.809 -3.993 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.041 3.908 -5.106 0.00 0.00 H+0 HETATM 101 H UNK 0 1.896 3.026 -2.216 0.00 0.00 H+0 HETATM 102 H UNK 0 1.531 0.651 -0.372 0.00 0.00 H+0 HETATM 103 H UNK 0 4.134 -0.630 -0.590 0.00 0.00 H+0 HETATM 104 H UNK 0 6.168 1.615 -0.603 0.00 0.00 H+0 HETATM 105 H UNK 0 8.204 0.886 -1.785 0.00 0.00 H+0 HETATM 106 H UNK 0 7.811 -1.903 -2.944 0.00 0.00 H+0 HETATM 107 H UNK 0 10.101 -3.221 -2.978 0.00 0.00 H+0 HETATM 108 H UNK 0 9.400 -1.300 -4.674 0.00 0.00 H+0 HETATM 109 H UNK 0 9.677 1.257 -3.120 0.00 0.00 H+0 HETATM 110 H UNK 0 10.816 0.382 -4.250 0.00 0.00 H+0 HETATM 111 H UNK 0 9.518 1.394 -4.890 0.00 0.00 H+0 HETATM 112 H UNK 0 8.007 0.362 -5.943 0.00 0.00 H+0 HETATM 113 H UNK 0 6.881 0.371 -4.474 0.00 0.00 H+0 HETATM 114 H UNK 0 7.187 -1.110 -5.419 0.00 0.00 H+0 HETATM 115 H UNK 0 4.644 1.619 1.469 0.00 0.00 H+0 HETATM 116 H UNK 0 5.438 -1.183 0.986 0.00 0.00 H+0 HETATM 117 H UNK 0 6.253 0.114 1.903 0.00 0.00 H+0 HETATM 118 H UNK 0 5.564 -1.790 3.304 0.00 0.00 H+0 HETATM 119 H UNK 0 4.698 -0.310 3.840 0.00 0.00 H+0 HETATM 120 H UNK 0 0.548 -1.158 2.025 0.00 0.00 H+0 HETATM 121 H UNK 0 1.412 -2.578 1.357 0.00 0.00 H+0 HETATM 122 H UNK 0 2.234 1.047 1.822 0.00 0.00 H+0 HETATM 123 H UNK 0 0.230 4.695 -1.857 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.212 5.978 -0.956 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.395 4.731 -1.166 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.654 5.655 1.194 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.354 5.969 0.947 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.936 3.454 2.090 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.827 4.728 2.894 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.820 3.804 2.517 0.00 0.00 H+0 HETATM 131 H UNK 0 -2.520 1.382 1.387 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.146 1.104 -1.718 0.00 0.00 H+0 HETATM 133 H UNK 0 -4.698 0.541 1.276 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.327 0.693 0.626 0.00 0.00 H+0 HETATM 135 H UNK 0 -7.341 0.972 -0.994 0.00 0.00 H+0 HETATM 136 H UNK 0 -8.194 3.151 -2.047 0.00 0.00 H+0 HETATM 137 H UNK 0 -9.507 3.149 -0.789 0.00 0.00 H+0 HETATM 138 H UNK 0 -9.170 0.727 -2.346 0.00 0.00 H+0 HETATM 139 H UNK 0 -10.047 2.051 -3.038 0.00 0.00 H+0 HETATM 140 H UNK 0 -9.840 1.477 0.733 0.00 0.00 H+0 HETATM 141 H UNK 0 -9.769 -0.516 -0.256 0.00 0.00 H+0 HETATM 142 H UNK 0 -8.363 1.964 2.531 0.00 0.00 H+0 HETATM 143 H UNK 0 -7.970 -0.811 1.881 0.00 0.00 H+0 HETATM 144 H UNK 0 -4.949 -0.150 3.495 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.372 -1.336 4.692 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.815 0.936 3.524 0.00 0.00 H+0 HETATM 147 H UNK 0 1.538 0.779 4.081 0.00 0.00 H+0 HETATM 148 H UNK 0 0.625 -2.059 6.999 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.760 1.277 6.047 0.00 0.00 H+0 HETATM 150 H UNK 0 -5.292 0.095 6.229 0.00 0.00 H+0 HETATM 151 H UNK 0 -3.876 2.549 4.489 0.00 0.00 H+0 HETATM 152 H UNK 0 -6.136 0.949 4.496 0.00 0.00 H+0 CONECT 1 2 76 77 78 CONECT 2 1 3 4 79 CONECT 3 2 80 81 82 CONECT 4 2 5 83 84 CONECT 5 4 6 85 86 CONECT 6 5 7 87 88 CONECT 7 6 8 89 90 CONECT 8 7 9 91 92 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 CONECT 12 11 13 16 93 CONECT 13 12 14 15 94 CONECT 14 13 95 96 97 CONECT 15 13 98 99 100 CONECT 16 12 17 39 101 CONECT 17 16 18 102 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 32 103 CONECT 21 20 22 104 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 105 CONECT 25 24 26 29 106 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 107 CONECT 29 25 30 31 108 CONECT 30 29 109 110 111 CONECT 31 29 112 113 114 CONECT 32 20 33 38 115 CONECT 33 32 34 116 117 CONECT 34 33 35 118 119 CONECT 35 34 36 CONECT 36 35 37 38 CONECT 37 36 120 121 CONECT 38 36 32 122 CONECT 39 16 40 41 CONECT 40 39 CONECT 41 39 42 123 CONECT 42 41 43 124 125 CONECT 43 42 44 126 127 CONECT 44 43 45 128 129 CONECT 45 44 46 130 CONECT 46 45 47 50 131 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 132 CONECT 50 46 51 61 133 CONECT 51 50 52 CONECT 52 51 53 59 134 CONECT 53 52 54 CONECT 54 53 55 57 135 CONECT 55 54 56 136 137 CONECT 56 55 138 139 CONECT 57 54 58 59 140 CONECT 58 57 141 CONECT 59 57 60 52 142 CONECT 60 59 143 CONECT 61 50 62 74 144 CONECT 62 61 63 CONECT 63 62 64 72 145 CONECT 64 63 65 70 CONECT 65 64 66 146 CONECT 66 65 67 147 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 148 CONECT 70 69 71 64 CONECT 71 70 CONECT 72 63 73 74 149 CONECT 73 72 150 CONECT 74 72 75 61 151 CONECT 75 74 152 CONECT 76 1 CONECT 77 1 CONECT 78 1 CONECT 79 2 CONECT 80 3 CONECT 81 3 CONECT 82 3 CONECT 83 4 CONECT 84 4 CONECT 85 5 CONECT 86 5 CONECT 87 6 CONECT 88 6 CONECT 89 7 CONECT 90 7 CONECT 91 8 CONECT 92 8 CONECT 93 12 CONECT 94 13 CONECT 95 14 CONECT 96 14 CONECT 97 14 CONECT 98 15 CONECT 99 15 CONECT 100 15 CONECT 101 16 CONECT 102 17 CONECT 103 20 CONECT 104 21 CONECT 105 24 CONECT 106 25 CONECT 107 28 CONECT 108 29 CONECT 109 30 CONECT 110 30 CONECT 111 30 CONECT 112 31 CONECT 113 31 CONECT 114 31 CONECT 115 32 CONECT 116 33 CONECT 117 33 CONECT 118 34 CONECT 119 34 CONECT 120 37 CONECT 121 37 CONECT 122 38 CONECT 123 41 CONECT 124 42 CONECT 125 42 CONECT 126 43 CONECT 127 43 CONECT 128 44 CONECT 129 44 CONECT 130 45 CONECT 131 46 CONECT 132 49 CONECT 133 50 CONECT 134 52 CONECT 135 54 CONECT 136 55 CONECT 137 55 CONECT 138 56 CONECT 139 56 CONECT 140 57 CONECT 141 58 CONECT 142 59 CONECT 143 60 CONECT 144 61 CONECT 145 63 CONECT 146 65 CONECT 147 66 CONECT 148 69 CONECT 149 72 CONECT 150 73 CONECT 151 74 CONECT 152 75 MASTER 0 0 0 0 0 0 0 0 152 0 310 0 END SMILES for NP0004314 (Muraymycin B5)[H]OC(=O)[C@@]([H])(N([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])N([H])[C@]([H])(C(=O)O[H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])N([H])[H])[C@@]([H])(O[H])[C@@]1([H])O[H])[C@@]1([H])O[C@@]([H])(N2C([H])=C([H])C(=O)N([H])C2=O)[C@]([H])(O[H])[C@]1([H])O[H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[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])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0004314 (Muraymycin B5)InChI=1S/C46H77N11O18/c1-20(2)11-8-7-9-12-26(59)73-35(22(5)6)29(54-39(65)28(23-13-17-51-44(48)52-23)56-45(70)55-27(21(3)4)41(66)67)38(64)50-16-10-15-49-30(42(68)69)36(75-43-34(63)31(60)24(19-47)72-43)37-32(61)33(62)40(74-37)57-18-14-25(58)53-46(57)71/h14,18,20-24,27-37,40,43,49,60-63H,7-13,15-17,19,47H2,1-6H3,(H,50,64)(H,54,65)(H,66,67)(H,68,69)(H3,48,51,52)(H,53,58,71)(H2,55,56,70)/t23-,24+,27-,28-,29-,30-,31+,32-,33+,34+,35-,36-,37-,40+,43-/m0/s1 3D Structure for NP0004314 (Muraymycin B5) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C46H77N11O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1072.1810 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1071.54480 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,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-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-[(7-methyloctanoyl)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,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-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-[(7-methyloctanoyl)oxy]butyl]carbamoyl})methyl]carbamoyl}amino)-3-methylbutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)CCCCCC(=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]1O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C46H77N11O18/c1-20(2)11-8-7-9-12-26(59)73-35(22(5)6)29(54-39(65)28(23-13-17-51-44(48)52-23)56-45(70)55-27(21(3)4)41(66)67)38(64)50-16-10-15-49-30(42(68)69)36(75-43-34(63)31(60)24(19-47)72-43)37-32(61)33(62)40(74-37)57-18-14-25(58)53-46(57)71/h14,18,20-24,27-37,40,43,49,60-63H,7-13,15-17,19,47H2,1-6H3,(H,50,64)(H,54,65)(H,66,67)(H,68,69)(H3,48,51,52)(H,53,58,71)(H2,55,56,70)/t23-,24+,27-,28-,29-,30-,31+,32-,33+,34+,35-,36-,37-,40+,43-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KBHDQLSLVZLPRC-VPCIQXBHSA-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 | NPA006500 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 34500891 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139584935 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
