Showing NP-Card for Muraymycin A1 (NP0004306)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 01:48:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:48:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004306 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Muraymycin A1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (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]-2-{[13-(N-hydroxycarbamimidamido)tridecanoyl]oxy}-3-methylbutyl]-C-hydroxycarbonimidoyl}[(4S)-2-imino-1,3-diazinan-4-yl]methyl]-(C-hydroxycarbonimidoyl)amino}-3-methylbutanoic acid belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Muraymycin A1 is found in Streptomyces sp. Muraymycin A1 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]-2-{[13-(N-hydroxycarbamimidamido)tridecanoyl]oxy}-3-methylbutyl]-C-hydroxycarbonimidoyl}[(4S)-2-imino-1,3-diazinan-4-yl]methyl]-(C-hydroxycarbonimidoyl)amino}-3-methylbutanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0004306 (Muraymycin A1)
Mrv1652307012117513D
175178 0 0 0 0 999 V2000
5.3282 3.2773 -0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0254 3.1918 1.1511 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6927 3.4150 1.3102 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9306 2.4040 2.1280 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7184 1.2305 1.4746 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9706 0.0359 2.1938 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7430 -0.8158 1.8237 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5959 -0.0823 2.2433 N 0 0 1 0 0 0 0 0 0 0 0 0
0.3268 0.1210 3.6084 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7499 1.0990 3.9159 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1343 0.8944 3.4562 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3134 0.7131 2.0348 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5634 0.6708 1.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5719 0.8094 2.0914 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6612 0.4708 -0.1389 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9012 0.8109 -0.6894 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8597 1.7666 -0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6326 2.5346 0.5990 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1473 1.9775 -1.0684 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4326 3.3666 -1.3355 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6987 4.0124 -2.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8574 3.3784 -3.0109 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9206 5.3806 -2.6242 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2510 6.1255 -3.6556 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1749 7.0236 -3.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9360 7.0744 -1.8629 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4107 7.8258 -3.9297 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1770 6.9955 -4.4749 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2267 6.1282 -5.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8877 8.0341 -3.6501 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3629 1.0498 -2.2458 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7089 1.4532 -2.8346 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3471 0.3817 -3.6485 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0067 -0.9573 -3.3505 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1800 -1.2740 -2.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8557 -2.6451 -2.1480 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5515 -0.2735 -1.6352 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3920 0.7768 -0.7809 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2582 0.1461 -2.0952 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4553 -0.9668 -2.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8921 -1.4070 -1.2536 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2608 -1.5938 -3.6224 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5538 -2.8956 -3.5660 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8150 -2.9086 -2.9557 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4103 -4.3098 -2.9921 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7305 -4.3046 -2.3006 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3490 -5.7010 -2.3080 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6225 -5.6787 -1.5324 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3168 -7.0212 -1.4915 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4804 -8.1178 -0.9476 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9482 -7.9953 0.4210 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9324 -7.8795 1.5410 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0776 -7.7753 2.8159 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8632 -7.6698 4.0068 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2054 -7.6663 3.9293 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2383 -7.5758 5.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8128 -6.9309 6.2240 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9800 -8.1772 5.5163 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9371 2.1854 -0.9136 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7239 3.0357 0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8026 2.8989 -1.9680 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7151 -2.1733 2.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2862 -2.5352 3.3982 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1492 -3.2826 1.4813 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2262 -0.6109 1.5782 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2662 0.2715 1.5218 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3341 -0.1440 2.2573 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9780 0.9467 2.9530 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7398 1.2813 4.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4097 2.3683 4.7348 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3030 3.1057 3.9809 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9373 4.1053 4.4066 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5164 2.7350 2.7006 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8685 1.6767 2.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1058 1.3673 0.9951 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9171 -1.2945 3.0775 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8940 -2.3110 3.0499 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6982 -1.8275 2.3203 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1610 -2.8109 1.4476 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7266 3.1590 2.3004 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1851 4.3493 2.8255 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1805 5.4678 2.6433 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6831 6.7125 3.1754 N 0 0 1 0 0 0 0 0 0 0 0 0
3.4378 4.7075 2.1101 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5123 4.9044 2.9796 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3996 3.0944 -0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7409 2.5635 -0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0758 4.2922 -0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1676 3.6138 0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3966 2.3366 3.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1594 0.2118 3.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6731 -0.7909 0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6328 0.9014 1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2850 0.3663 4.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0206 -0.8574 4.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4085 2.1519 3.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7481 1.1727 5.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6764 1.8811 3.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7171 0.1771 4.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4431 0.5840 1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7031 -0.7030 -0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1713 0.2191 -1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0170 1.6687 -0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1415 3.8720 -0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6227 5.9109 -2.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6748 5.4376 -4.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4691 7.5062 -4.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5761 7.5180 -5.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9046 5.9764 -6.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2156 6.5976 -5.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2305 5.1305 -4.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6405 8.5020 -4.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5217 7.5056 -2.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2435 8.7959 -3.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5500 1.0590 -2.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3879 1.6809 -1.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5220 2.3300 -3.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4776 0.4644 -3.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1284 0.5626 -4.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1373 -3.1091 -2.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3776 -3.1127 -1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2575 -0.5078 -0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6410 0.2022 -0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1981 -1.6168 -4.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5393 -0.8851 -4.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4918 -3.3208 -4.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1726 -3.6290 -2.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9015 -2.5213 -1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5092 -2.2946 -3.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7336 -5.0708 -2.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6056 -4.5474 -4.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4529 -3.6778 -2.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7359 -3.8917 -1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6182 -6.3635 -1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4527 -6.1141 -3.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3300 -4.9945 -2.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4807 -5.3021 -0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5802 -7.3077 -2.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2429 -6.9297 -0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1261 -9.0507 -0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6177 -8.3850 -1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1324 -7.2122 0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3690 -8.9506 0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6045 -7.0131 1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5124 -8.8333 1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4755 -8.7241 2.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3651 -6.9557 2.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6345 -7.2068 4.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4006 -6.8237 7.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8519 -9.1446 5.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2222 -7.6880 6.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9095 2.1485 -1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8388 2.7831 0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4405 4.0742 -0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5623 3.2397 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6003 3.5130 -1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3340 2.2074 -2.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1687 3.6554 -2.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7320 -3.9854 1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9826 -0.9387 0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0962 -0.5340 1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0431 0.7077 4.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2279 2.6545 5.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2039 3.2916 2.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6814 -1.1186 4.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7724 -1.9029 2.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9924 -2.2760 3.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8418 -3.3674 1.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4181 4.2952 3.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1973 5.2087 3.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0096 5.6050 1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8581 7.3899 3.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0764 6.6058 4.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3424 5.5795 1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9635 5.7610 2.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
24 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
19 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
15 38 1 0 0 0 0
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84 3 1 0 0 0 0
37 31 1 0 0 0 0
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74 68 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
3 89 1 6 0 0 0
4 90 1 1 0 0 0
6 91 1 1 0 0 0
7 92 1 6 0 0 0
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9 95 1 0 0 0 0
10 96 1 0 0 0 0
10 97 1 0 0 0 0
11 98 1 0 0 0 0
11 99 1 0 0 0 0
12100 1 0 0 0 0
15101 1 1 0 0 0
16102 1 0 0 0 0
19103 1 1 0 0 0
20104 1 0 0 0 0
23105 1 0 0 0 0
24106 1 6 0 0 0
27107 1 0 0 0 0
28108 1 6 0 0 0
29109 1 0 0 0 0
29110 1 0 0 0 0
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30112 1 0 0 0 0
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30114 1 0 0 0 0
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82170 1 0 0 0 0
82171 1 0 0 0 0
83172 1 0 0 0 0
83173 1 0 0 0 0
84174 1 6 0 0 0
85175 1 0 0 0 0
M END
3D MOL for NP0004306 (Muraymycin A1)
RDKit 3D
175178 0 0 0 0 0 0 0 0999 V2000
5.3282 3.2773 -0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0254 3.1918 1.1511 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6927 3.4150 1.3102 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9306 2.4040 2.1280 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7184 1.2305 1.4746 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9706 0.0359 2.1938 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7430 -0.8158 1.8237 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5959 -0.0823 2.2433 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3268 0.1210 3.6084 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7499 1.0990 3.9159 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1343 0.8944 3.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3134 0.7131 2.0348 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5634 0.6708 1.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5719 0.8094 2.0914 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6612 0.4708 -0.1389 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9012 0.8109 -0.6894 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8597 1.7666 -0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6326 2.5346 0.5990 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0004306 (Muraymycin A1)
Mrv1652307012117513D
175178 0 0 0 0 999 V2000
5.3282 3.2773 -0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0254 3.1918 1.1511 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6927 3.4150 1.3102 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9306 2.4040 2.1280 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7184 1.2305 1.4746 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9706 0.0359 2.1938 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7430 -0.8158 1.8237 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5959 -0.0823 2.2433 N 0 0 1 0 0 0 0 0 0 0 0 0
0.3268 0.1210 3.6084 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7499 1.0990 3.9159 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1343 0.8944 3.4562 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.7305 -4.3046 -2.3006 C 0 0 1 0 0 0 0 0 0 0 0 0
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6.3341 -0.1440 2.2573 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9780 0.9467 2.9530 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7398 1.2813 4.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4097 2.3683 4.7348 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3030 3.1057 3.9809 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9373 4.1053 4.4066 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5164 2.7350 2.7006 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8685 1.6767 2.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1058 1.3673 0.9951 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9171 -1.2945 3.0775 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.1805 5.4678 2.6433 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.4378 4.7075 2.1101 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5123 4.9044 2.9796 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3996 3.0944 -0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7409 2.5635 -0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0758 4.2922 -0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1676 3.6138 0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3966 2.3366 3.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1594 0.2118 3.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6731 -0.7909 0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6328 0.9014 1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2850 0.3663 4.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0206 -0.8574 4.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4085 2.1519 3.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7481 1.1727 5.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6764 1.8811 3.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7171 0.1771 4.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4431 0.5840 1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7031 -0.7030 -0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1713 0.2191 -1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0170 1.6687 -0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1415 3.8720 -0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6227 5.9109 -2.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6748 5.4376 -4.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4691 7.5062 -4.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5761 7.5180 -5.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9046 5.9764 -6.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2156 6.5976 -5.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2305 5.1305 -4.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6405 8.5020 -4.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5217 7.5056 -2.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2435 8.7959 -3.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5500 1.0590 -2.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3879 1.6809 -1.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5220 2.3300 -3.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4776 0.4644 -3.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1284 0.5626 -4.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6410 0.2022 -0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1981 -1.6168 -4.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5393 -0.8851 -4.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4918 -3.3208 -4.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1726 -3.6290 -2.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9015 -2.5213 -1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5092 -2.2946 -3.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7336 -5.0708 -2.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6056 -4.5474 -4.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4529 -3.6778 -2.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7359 -3.8917 -1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6182 -6.3635 -1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4527 -6.1141 -3.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3300 -4.9945 -2.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4807 -5.3021 -0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5802 -7.3077 -2.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2429 -6.9297 -0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1261 -9.0507 -0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6177 -8.3850 -1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1324 -7.2122 0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3690 -8.9506 0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6045 -7.0131 1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5124 -8.8333 1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4755 -8.7241 2.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3651 -6.9557 2.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6345 -7.2068 4.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4006 -6.8237 7.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8519 -9.1446 5.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2222 -7.6880 6.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9095 2.1485 -1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8388 2.7831 0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4405 4.0742 -0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5623 3.2397 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6003 3.5130 -1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3340 2.2074 -2.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1687 3.6554 -2.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7320 -3.9854 1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9826 -0.9387 0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0962 -0.5340 1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0431 0.7077 4.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2279 2.6545 5.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2039 3.2916 2.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6814 -1.1186 4.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7724 -1.9029 2.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9924 -2.2760 3.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8418 -3.3674 1.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4181 4.2952 3.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1973 5.2087 3.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0096 5.6050 1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8581 7.3899 3.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0764 6.6058 4.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3424 5.5795 1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9635 5.7610 2.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
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8 9 1 0 0 0 0
9 10 1 0 0 0 0
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12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
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19 20 1 0 0 0 0
20 21 1 0 0 0 0
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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
54 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
38 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
7 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
6 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
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70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
67 76 1 0 0 0 0
76 77 1 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
4 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
81 84 1 0 0 0 0
84 85 1 0 0 0 0
84 3 1 0 0 0 0
37 31 1 0 0 0 0
78 65 1 0 0 0 0
74 68 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
3 89 1 6 0 0 0
4 90 1 1 0 0 0
6 91 1 1 0 0 0
7 92 1 6 0 0 0
8 93 1 0 0 0 0
9 94 1 0 0 0 0
9 95 1 0 0 0 0
10 96 1 0 0 0 0
10 97 1 0 0 0 0
11 98 1 0 0 0 0
11 99 1 0 0 0 0
12100 1 0 0 0 0
15101 1 1 0 0 0
16102 1 0 0 0 0
19103 1 1 0 0 0
20104 1 0 0 0 0
23105 1 0 0 0 0
24106 1 6 0 0 0
27107 1 0 0 0 0
28108 1 6 0 0 0
29109 1 0 0 0 0
29110 1 0 0 0 0
29111 1 0 0 0 0
30112 1 0 0 0 0
30113 1 0 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
33118 1 0 0 0 0
33119 1 0 0 0 0
36120 1 0 0 0 0
36121 1 0 0 0 0
37122 1 0 0 0 0
38123 1 1 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
45131 1 0 0 0 0
46132 1 0 0 0 0
46133 1 0 0 0 0
47134 1 0 0 0 0
47135 1 0 0 0 0
48136 1 0 0 0 0
48137 1 0 0 0 0
49138 1 0 0 0 0
49139 1 0 0 0 0
50140 1 0 0 0 0
50141 1 0 0 0 0
51142 1 0 0 0 0
51143 1 0 0 0 0
52144 1 0 0 0 0
52145 1 0 0 0 0
53146 1 0 0 0 0
53147 1 0 0 0 0
55148 1 0 0 0 0
57149 1 0 0 0 0
58150 1 0 0 0 0
58151 1 0 0 0 0
59152 1 6 0 0 0
60153 1 0 0 0 0
60154 1 0 0 0 0
60155 1 0 0 0 0
61156 1 0 0 0 0
61157 1 0 0 0 0
61158 1 0 0 0 0
64159 1 0 0 0 0
65160 1 6 0 0 0
67161 1 6 0 0 0
69162 1 0 0 0 0
70163 1 0 0 0 0
73164 1 0 0 0 0
76165 1 1 0 0 0
77166 1 0 0 0 0
78167 1 1 0 0 0
79168 1 0 0 0 0
81169 1 1 0 0 0
82170 1 0 0 0 0
82171 1 0 0 0 0
83172 1 0 0 0 0
83173 1 0 0 0 0
84174 1 6 0 0 0
85175 1 0 0 0 0
M END
> <DATABASE_ID>
NP0004306
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]ON(C(=N[H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)O[C@]([H])([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(=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])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])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C52H90N14O19/c1-26(2)32(46(74)75)63-51(78)64-33(28-18-22-59-50(56)60-28)44(73)62-34(39(27(3)4)83-31(68)17-14-12-10-8-6-7-9-11-13-15-23-66(80)49(54)55)43(72)58-21-16-20-57-35(47(76)77)40(85-48-42(81-5)36(69)29(25-53)82-48)41-37(70)38(71)45(84-41)65-24-19-30(67)61-52(65)79/h19,24,26-29,32-42,45,48,57,69-71,80H,6-18,20-23,25,53H2,1-5H3,(H3,54,55)(H,58,72)(H,62,73)(H,74,75)(H,76,77)(H3,56,59,60)(H,61,67,79)(H2,63,64,78)/t28-,29+,32-,33-,34-,35-,36+,37-,38+,39-,40-,41-,42+,45+,48-/m0/s1
> <INCHI_KEY>
SIMBTKIJSDLMPW-SDTQCLEHSA-N
> <FORMULA>
C52H90N14O19
> <MOLECULAR_WEIGHT>
1215.371
> <EXACT_MASS>
1214.650666734
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_ATOM_COUNT>
175
> <JCHEM_AVERAGE_POLARIZABILITY>
125.59741522578977
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-({[(S)-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]({[(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]-2-{[13-(N-hydroxycarbamimidamido)tridecanoyl]oxy}-3-methylbutyl]carbamoyl})methyl]carbamoyl}amino)-3-methylbutanoic acid
> <ALOGPS_LOGP>
-0.64
> <JCHEM_LOGP>
-6.590872396062354
> <ALOGPS_LOGS>
-3.91
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
3.3064098071823516
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3744872855126538
> <JCHEM_PKA_STRONGEST_BASIC>
10.700107810244395
> <JCHEM_POLAR_SURFACE_AREA>
509.05
> <JCHEM_REFRACTIVITY>
305.4270000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.51e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({[(S)-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]({[(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]-2-{[13-(N-hydroxycarbamimidamido)tridecanoyl]oxy}-3-methylbutyl]carbamoyl})methyl]carbamoyl}amino)-3-methylbutanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0004306 (Muraymycin A1)
RDKit 3D
175178 0 0 0 0 0 0 0 0999 V2000
5.3282 3.2773 -0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0254 3.1918 1.1511 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6927 3.4150 1.3102 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9306 2.4040 2.1280 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7184 1.2305 1.4746 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9706 0.0359 2.1938 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7430 -0.8158 1.8237 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5959 -0.0823 2.2433 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3268 0.1210 3.6084 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7499 1.0990 3.9159 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1343 0.8944 3.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3134 0.7131 2.0348 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5634 0.6708 1.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5719 0.8094 2.0914 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6612 0.4708 -0.1389 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9012 0.8109 -0.6894 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8597 1.7666 -0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6326 2.5346 0.5990 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1473 1.9775 -1.0684 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4326 3.3666 -1.3355 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6987 4.0124 -2.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8574 3.3784 -3.0109 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9206 5.3806 -2.6242 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2510 6.1255 -3.6556 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1749 7.0236 -3.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9360 7.0744 -1.8629 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4107 7.8258 -3.9297 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1770 6.9955 -4.4749 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2267 6.1282 -5.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8877 8.0341 -3.6501 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3629 1.0498 -2.2458 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7089 1.4532 -2.8346 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3471 0.3817 -3.6485 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0067 -0.9573 -3.3505 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1800 -1.2740 -2.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8557 -2.6451 -2.1480 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5515 -0.2735 -1.6352 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3920 0.7768 -0.7809 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2582 0.1461 -2.0952 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4553 -0.9668 -2.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8921 -1.4070 -1.2536 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2608 -1.5938 -3.6224 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5538 -2.8956 -3.5660 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8150 -2.9086 -2.9557 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4103 -4.3098 -2.9921 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7305 -4.3046 -2.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3490 -5.7010 -2.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6225 -5.6787 -1.5324 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3168 -7.0212 -1.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4804 -8.1178 -0.9476 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9482 -7.9953 0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9324 -7.8795 1.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0776 -7.7753 2.8159 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8632 -7.6698 4.0068 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2054 -7.6663 3.9293 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2383 -7.5758 5.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8128 -6.9309 6.2240 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9800 -8.1772 5.5163 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9371 2.1854 -0.9136 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7239 3.0357 0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8026 2.8989 -1.9680 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7151 -2.1733 2.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2862 -2.5352 3.3982 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1492 -3.2826 1.4813 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2262 -0.6109 1.5782 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2662 0.2715 1.5218 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3341 -0.1440 2.2573 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9780 0.9467 2.9530 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7398 1.2813 4.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4097 2.3683 4.7348 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3030 3.1057 3.9809 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9373 4.1053 4.4066 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5164 2.7350 2.7006 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8685 1.6767 2.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1058 1.3673 0.9951 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9171 -1.2945 3.0775 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8940 -2.3110 3.0499 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6982 -1.8275 2.3203 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1610 -2.8109 1.4476 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7266 3.1590 2.3004 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1851 4.3493 2.8255 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0004306 (Muraymycin A1)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 5.328 3.277 -0.206 0.00 0.00 C+0 HETATM 2 O UNK 0 5.025 3.192 1.151 0.00 0.00 O+0 HETATM 3 C UNK 0 3.693 3.415 1.310 0.00 0.00 C+0 HETATM 4 C UNK 0 2.931 2.404 2.128 0.00 0.00 C+0 HETATM 5 O UNK 0 2.718 1.230 1.475 0.00 0.00 O+0 HETATM 6 C UNK 0 2.971 0.036 2.194 0.00 0.00 C+0 HETATM 7 C UNK 0 1.743 -0.816 1.824 0.00 0.00 C+0 HETATM 8 N UNK 0 0.596 -0.082 2.243 0.00 0.00 N+0 HETATM 9 C UNK 0 0.327 0.121 3.608 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.750 1.099 3.916 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.134 0.894 3.456 0.00 0.00 C+0 HETATM 12 N UNK 0 -2.313 0.713 2.035 0.00 0.00 N+0 HETATM 13 C UNK 0 -3.563 0.671 1.367 0.00 0.00 C+0 HETATM 14 O UNK 0 -4.572 0.809 2.091 0.00 0.00 O+0 HETATM 15 C UNK 0 -3.661 0.471 -0.139 0.00 0.00 C+0 HETATM 16 N UNK 0 -4.901 0.811 -0.689 0.00 0.00 N+0 HETATM 17 C UNK 0 -5.860 1.767 -0.367 0.00 0.00 C+0 HETATM 18 O UNK 0 -5.633 2.535 0.599 0.00 0.00 O+0 HETATM 19 C UNK 0 -7.147 1.978 -1.068 0.00 0.00 C+0 HETATM 20 N UNK 0 -7.433 3.367 -1.335 0.00 0.00 N+0 HETATM 21 C UNK 0 -6.699 4.012 -2.352 0.00 0.00 C+0 HETATM 22 O UNK 0 -5.857 3.378 -3.011 0.00 0.00 O+0 HETATM 23 N UNK 0 -6.921 5.381 -2.624 0.00 0.00 N+0 HETATM 24 C UNK 0 -6.251 6.125 -3.656 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.175 7.024 -3.110 0.00 0.00 C+0 HETATM 26 O UNK 0 -4.936 7.074 -1.863 0.00 0.00 O+0 HETATM 27 O UNK 0 -4.411 7.826 -3.930 0.00 0.00 O+0 HETATM 28 C UNK 0 -7.177 6.995 -4.475 0.00 0.00 C+0 HETATM 29 C UNK 0 -8.227 6.128 -5.151 0.00 0.00 C+0 HETATM 30 C UNK 0 -7.888 8.034 -3.650 0.00 0.00 C+0 HETATM 31 C UNK 0 -7.363 1.050 -2.246 0.00 0.00 C+0 HETATM 32 C UNK 0 -8.709 1.453 -2.835 0.00 0.00 C+0 HETATM 33 C UNK 0 -9.347 0.382 -3.648 0.00 0.00 C+0 HETATM 34 N UNK 0 -9.007 -0.957 -3.350 0.00 0.00 N+0 HETATM 35 C UNK 0 -8.180 -1.274 -2.429 0.00 0.00 C+0 HETATM 36 N UNK 0 -7.856 -2.645 -2.148 0.00 0.00 N+0 HETATM 37 N UNK 0 -7.551 -0.274 -1.635 0.00 0.00 N+0 HETATM 38 C UNK 0 -2.392 0.777 -0.781 0.00 0.00 C+0 HETATM 39 O UNK 0 -2.258 0.146 -2.095 0.00 0.00 O+0 HETATM 40 C UNK 0 -1.455 -0.967 -2.300 0.00 0.00 C+0 HETATM 41 O UNK 0 -0.892 -1.407 -1.254 0.00 0.00 O+0 HETATM 42 C UNK 0 -1.261 -1.594 -3.622 0.00 0.00 C+0 HETATM 43 C UNK 0 -0.554 -2.896 -3.566 0.00 0.00 C+0 HETATM 44 C UNK 0 0.815 -2.909 -2.956 0.00 0.00 C+0 HETATM 45 C UNK 0 1.410 -4.310 -2.992 0.00 0.00 C+0 HETATM 46 C UNK 0 2.731 -4.305 -2.301 0.00 0.00 C+0 HETATM 47 C UNK 0 3.349 -5.701 -2.308 0.00 0.00 C+0 HETATM 48 C UNK 0 4.622 -5.679 -1.532 0.00 0.00 C+0 HETATM 49 C UNK 0 5.317 -7.021 -1.492 0.00 0.00 C+0 HETATM 50 C UNK 0 4.480 -8.118 -0.948 0.00 0.00 C+0 HETATM 51 C UNK 0 3.948 -7.995 0.421 0.00 0.00 C+0 HETATM 52 C UNK 0 4.932 -7.880 1.541 0.00 0.00 C+0 HETATM 53 C UNK 0 4.078 -7.775 2.816 0.00 0.00 C+0 HETATM 54 N UNK 0 4.863 -7.670 4.007 0.00 0.00 N+0 HETATM 55 O UNK 0 6.205 -7.666 3.929 0.00 0.00 O+0 HETATM 56 C UNK 0 4.238 -7.576 5.271 0.00 0.00 C+0 HETATM 57 N UNK 0 4.813 -6.931 6.224 0.00 0.00 N+0 HETATM 58 N UNK 0 2.980 -8.177 5.516 0.00 0.00 N+0 HETATM 59 C UNK 0 -1.937 2.185 -0.914 0.00 0.00 C+0 HETATM 60 C UNK 0 -1.724 3.036 0.251 0.00 0.00 C+0 HETATM 61 C UNK 0 -2.803 2.899 -1.968 0.00 0.00 C+0 HETATM 62 C UNK 0 1.715 -2.173 2.259 0.00 0.00 C+0 HETATM 63 O UNK 0 1.286 -2.535 3.398 0.00 0.00 O+0 HETATM 64 O UNK 0 2.149 -3.283 1.481 0.00 0.00 O+0 HETATM 65 C UNK 0 4.226 -0.611 1.578 0.00 0.00 C+0 HETATM 66 O UNK 0 5.266 0.272 1.522 0.00 0.00 O+0 HETATM 67 C UNK 0 6.334 -0.144 2.257 0.00 0.00 C+0 HETATM 68 N UNK 0 6.978 0.947 2.953 0.00 0.00 N+0 HETATM 69 C UNK 0 6.740 1.281 4.225 0.00 0.00 C+0 HETATM 70 C UNK 0 7.410 2.368 4.735 0.00 0.00 C+0 HETATM 71 C UNK 0 8.303 3.106 3.981 0.00 0.00 C+0 HETATM 72 O UNK 0 8.937 4.105 4.407 0.00 0.00 O+0 HETATM 73 N UNK 0 8.516 2.735 2.701 0.00 0.00 N+0 HETATM 74 C UNK 0 7.869 1.677 2.196 0.00 0.00 C+0 HETATM 75 O UNK 0 8.106 1.367 0.995 0.00 0.00 O+0 HETATM 76 C UNK 0 5.917 -1.295 3.078 0.00 0.00 C+0 HETATM 77 O UNK 0 6.894 -2.311 3.050 0.00 0.00 O+0 HETATM 78 C UNK 0 4.698 -1.827 2.320 0.00 0.00 C+0 HETATM 79 O UNK 0 5.161 -2.811 1.448 0.00 0.00 O+0 HETATM 80 O UNK 0 1.727 3.159 2.300 0.00 0.00 O+0 HETATM 81 C UNK 0 2.185 4.349 2.825 0.00 0.00 C+0 HETATM 82 C UNK 0 1.181 5.468 2.643 0.00 0.00 C+0 HETATM 83 N UNK 0 1.683 6.713 3.175 0.00 0.00 N+0 HETATM 84 C UNK 0 3.438 4.707 2.110 0.00 0.00 C+0 HETATM 85 O UNK 0 4.512 4.904 2.980 0.00 0.00 O+0 HETATM 86 H UNK 0 6.400 3.094 -0.362 0.00 0.00 H+0 HETATM 87 H UNK 0 4.741 2.563 -0.814 0.00 0.00 H+0 HETATM 88 H UNK 0 5.076 4.292 -0.584 0.00 0.00 H+0 HETATM 89 H UNK 0 3.168 3.614 0.333 0.00 0.00 H+0 HETATM 90 H UNK 0 3.397 2.337 3.131 0.00 0.00 H+0 HETATM 91 H UNK 0 3.159 0.212 3.207 0.00 0.00 H+0 HETATM 92 H UNK 0 1.673 -0.791 0.671 0.00 0.00 H+0 HETATM 93 H UNK 0 0.633 0.901 1.799 0.00 0.00 H+0 HETATM 94 H UNK 0 1.285 0.366 4.135 0.00 0.00 H+0 HETATM 95 H UNK 0 0.021 -0.857 4.105 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.409 2.152 3.648 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.748 1.173 5.066 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.676 1.881 3.664 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.717 0.177 4.079 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.443 0.584 1.497 0.00 0.00 H+0 HETATM 101 H UNK 0 -3.703 -0.703 -0.110 0.00 0.00 H+0 HETATM 102 H UNK 0 -5.171 0.219 -1.556 0.00 0.00 H+0 HETATM 103 H UNK 0 -8.017 1.669 -0.371 0.00 0.00 H+0 HETATM 104 H UNK 0 -8.142 3.872 -0.811 0.00 0.00 H+0 HETATM 105 H UNK 0 -7.623 5.911 -2.036 0.00 0.00 H+0 HETATM 106 H UNK 0 -5.675 5.438 -4.343 0.00 0.00 H+0 HETATM 107 H UNK 0 -3.469 7.506 -4.199 0.00 0.00 H+0 HETATM 108 H UNK 0 -6.576 7.518 -5.251 0.00 0.00 H+0 HETATM 109 H UNK 0 -7.905 5.976 -6.193 0.00 0.00 H+0 HETATM 110 H UNK 0 -9.216 6.598 -5.149 0.00 0.00 H+0 HETATM 111 H UNK 0 -8.230 5.130 -4.673 0.00 0.00 H+0 HETATM 112 H UNK 0 -8.640 8.502 -4.345 0.00 0.00 H+0 HETATM 113 H UNK 0 -8.522 7.506 -2.889 0.00 0.00 H+0 HETATM 114 H UNK 0 -7.244 8.796 -3.210 0.00 0.00 H+0 HETATM 115 H UNK 0 -6.550 1.059 -2.967 0.00 0.00 H+0 HETATM 116 H UNK 0 -9.388 1.681 -1.969 0.00 0.00 H+0 HETATM 117 H UNK 0 -8.522 2.330 -3.474 0.00 0.00 H+0 HETATM 118 H UNK 0 -10.478 0.464 -3.610 0.00 0.00 H+0 HETATM 119 H UNK 0 -9.128 0.563 -4.745 0.00 0.00 H+0 HETATM 120 H UNK 0 -7.137 -3.109 -2.693 0.00 0.00 H+0 HETATM 121 H UNK 0 -8.378 -3.113 -1.394 0.00 0.00 H+0 HETATM 122 H UNK 0 -7.258 -0.508 -0.665 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.641 0.202 -0.208 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.198 -1.617 -4.222 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.539 -0.885 -4.155 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.492 -3.321 -4.606 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.173 -3.629 -2.997 0.00 0.00 H+0 HETATM 128 H UNK 0 0.902 -2.521 -1.942 0.00 0.00 H+0 HETATM 129 H UNK 0 1.509 -2.295 -3.598 0.00 0.00 H+0 HETATM 130 H UNK 0 0.734 -5.071 -2.583 0.00 0.00 H+0 HETATM 131 H UNK 0 1.606 -4.547 -4.071 0.00 0.00 H+0 HETATM 132 H UNK 0 3.453 -3.678 -2.896 0.00 0.00 H+0 HETATM 133 H UNK 0 2.736 -3.892 -1.287 0.00 0.00 H+0 HETATM 134 H UNK 0 2.618 -6.364 -1.763 0.00 0.00 H+0 HETATM 135 H UNK 0 3.453 -6.114 -3.309 0.00 0.00 H+0 HETATM 136 H UNK 0 5.330 -4.995 -2.094 0.00 0.00 H+0 HETATM 137 H UNK 0 4.481 -5.302 -0.523 0.00 0.00 H+0 HETATM 138 H UNK 0 5.580 -7.308 -2.547 0.00 0.00 H+0 HETATM 139 H UNK 0 6.243 -6.930 -0.919 0.00 0.00 H+0 HETATM 140 H UNK 0 5.126 -9.051 -0.966 0.00 0.00 H+0 HETATM 141 H UNK 0 3.618 -8.385 -1.614 0.00 0.00 H+0 HETATM 142 H UNK 0 3.132 -7.212 0.498 0.00 0.00 H+0 HETATM 143 H UNK 0 3.369 -8.951 0.627 0.00 0.00 H+0 HETATM 144 H UNK 0 5.604 -7.013 1.492 0.00 0.00 H+0 HETATM 145 H UNK 0 5.512 -8.833 1.580 0.00 0.00 H+0 HETATM 146 H UNK 0 3.475 -8.724 2.914 0.00 0.00 H+0 HETATM 147 H UNK 0 3.365 -6.956 2.724 0.00 0.00 H+0 HETATM 148 H UNK 0 6.635 -7.207 4.688 0.00 0.00 H+0 HETATM 149 H UNK 0 4.401 -6.824 7.184 0.00 0.00 H+0 HETATM 150 H UNK 0 2.852 -9.145 5.162 0.00 0.00 H+0 HETATM 151 H UNK 0 2.222 -7.688 6.024 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.910 2.148 -1.428 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.839 2.783 0.874 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.440 4.074 -0.149 0.00 0.00 H+0 HETATM 155 H UNK 0 -2.562 3.240 0.919 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.600 3.513 -1.449 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.334 2.207 -2.622 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.169 3.655 -2.480 0.00 0.00 H+0 HETATM 159 H UNK 0 2.732 -3.985 1.949 0.00 0.00 H+0 HETATM 160 H UNK 0 3.983 -0.939 0.534 0.00 0.00 H+0 HETATM 161 H UNK 0 7.096 -0.534 1.512 0.00 0.00 H+0 HETATM 162 H UNK 0 6.043 0.708 4.802 0.00 0.00 H+0 HETATM 163 H UNK 0 7.228 2.655 5.758 0.00 0.00 H+0 HETATM 164 H UNK 0 9.204 3.292 2.112 0.00 0.00 H+0 HETATM 165 H UNK 0 5.681 -1.119 4.133 0.00 0.00 H+0 HETATM 166 H UNK 0 7.772 -1.903 2.801 0.00 0.00 H+0 HETATM 167 H UNK 0 3.992 -2.276 3.023 0.00 0.00 H+0 HETATM 168 H UNK 0 5.842 -3.367 1.868 0.00 0.00 H+0 HETATM 169 H UNK 0 2.418 4.295 3.915 0.00 0.00 H+0 HETATM 170 H UNK 0 0.197 5.209 3.114 0.00 0.00 H+0 HETATM 171 H UNK 0 1.010 5.605 1.558 0.00 0.00 H+0 HETATM 172 H UNK 0 0.858 7.390 3.160 0.00 0.00 H+0 HETATM 173 H UNK 0 2.076 6.606 4.115 0.00 0.00 H+0 HETATM 174 H UNK 0 3.342 5.580 1.434 0.00 0.00 H+0 HETATM 175 H UNK 0 4.963 5.761 2.753 0.00 0.00 H+0 CONECT 1 2 86 87 88 CONECT 2 1 3 CONECT 3 2 4 84 89 CONECT 4 3 5 80 90 CONECT 5 4 6 CONECT 6 5 7 65 91 CONECT 7 6 8 62 92 CONECT 8 7 9 93 CONECT 9 8 10 94 95 CONECT 10 9 11 96 97 CONECT 11 10 12 98 99 CONECT 12 11 13 100 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 38 101 CONECT 16 15 17 102 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 31 103 CONECT 20 19 21 104 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 105 CONECT 24 23 25 28 106 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 107 CONECT 28 24 29 30 108 CONECT 29 28 109 110 111 CONECT 30 28 112 113 114 CONECT 31 19 32 37 115 CONECT 32 31 33 116 117 CONECT 33 32 34 118 119 CONECT 34 33 35 CONECT 35 34 36 37 CONECT 36 35 120 121 CONECT 37 35 31 122 CONECT 38 15 39 59 123 CONECT 39 38 40 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 124 125 CONECT 43 42 44 126 127 CONECT 44 43 45 128 129 CONECT 45 44 46 130 131 CONECT 46 45 47 132 133 CONECT 47 46 48 134 135 CONECT 48 47 49 136 137 CONECT 49 48 50 138 139 CONECT 50 49 51 140 141 CONECT 51 50 52 142 143 CONECT 52 51 53 144 145 CONECT 53 52 54 146 147 CONECT 54 53 55 56 CONECT 55 54 148 CONECT 56 54 57 58 CONECT 57 56 149 CONECT 58 56 150 151 CONECT 59 38 60 61 152 CONECT 60 59 153 154 155 CONECT 61 59 156 157 158 CONECT 62 7 63 64 CONECT 63 62 CONECT 64 62 159 CONECT 65 6 66 78 160 CONECT 66 65 67 CONECT 67 66 68 76 161 CONECT 68 67 69 74 CONECT 69 68 70 162 CONECT 70 69 71 163 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 164 CONECT 74 73 75 68 CONECT 75 74 CONECT 76 67 77 78 165 CONECT 77 76 166 CONECT 78 76 79 65 167 CONECT 79 78 168 CONECT 80 4 81 CONECT 81 80 82 84 169 CONECT 82 81 83 170 171 CONECT 83 82 172 173 CONECT 84 81 85 3 174 CONECT 85 84 175 CONECT 86 1 CONECT 87 1 CONECT 88 1 CONECT 89 3 CONECT 90 4 CONECT 91 6 CONECT 92 7 CONECT 93 8 CONECT 94 9 CONECT 95 9 CONECT 96 10 CONECT 97 10 CONECT 98 11 CONECT 99 11 CONECT 100 12 CONECT 101 15 CONECT 102 16 CONECT 103 19 CONECT 104 20 CONECT 105 23 CONECT 106 24 CONECT 107 27 CONECT 108 28 CONECT 109 29 CONECT 110 29 CONECT 111 29 CONECT 112 30 CONECT 113 30 CONECT 114 30 CONECT 115 31 CONECT 116 32 CONECT 117 32 CONECT 118 33 CONECT 119 33 CONECT 120 36 CONECT 121 36 CONECT 122 37 CONECT 123 38 CONECT 124 42 CONECT 125 42 CONECT 126 43 CONECT 127 43 CONECT 128 44 CONECT 129 44 CONECT 130 45 CONECT 131 45 CONECT 132 46 CONECT 133 46 CONECT 134 47 CONECT 135 47 CONECT 136 48 CONECT 137 48 CONECT 138 49 CONECT 139 49 CONECT 140 50 CONECT 141 50 CONECT 142 51 CONECT 143 51 CONECT 144 52 CONECT 145 52 CONECT 146 53 CONECT 147 53 CONECT 148 55 CONECT 149 57 CONECT 150 58 CONECT 151 58 CONECT 152 59 CONECT 153 60 CONECT 154 60 CONECT 155 60 CONECT 156 61 CONECT 157 61 CONECT 158 61 CONECT 159 64 CONECT 160 65 CONECT 161 67 CONECT 162 69 CONECT 163 70 CONECT 164 73 CONECT 165 76 CONECT 166 77 CONECT 167 78 CONECT 168 79 CONECT 169 81 CONECT 170 82 CONECT 171 82 CONECT 172 83 CONECT 173 83 CONECT 174 84 CONECT 175 85 MASTER 0 0 0 0 0 0 0 0 175 0 356 0 END SMILES for NP0004306 (Muraymycin A1)[H]ON(C(=N[H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)O[C@]([H])([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(=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])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])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0004306 (Muraymycin A1)InChI=1S/C52H90N14O19/c1-26(2)32(46(74)75)63-51(78)64-33(28-18-22-59-50(56)60-28)44(73)62-34(39(27(3)4)83-31(68)17-14-12-10-8-6-7-9-11-13-15-23-66(80)49(54)55)43(72)58-21-16-20-57-35(47(76)77)40(85-48-42(81-5)36(69)29(25-53)82-48)41-37(70)38(71)45(84-41)65-24-19-30(67)61-52(65)79/h19,24,26-29,32-42,45,48,57,69-71,80H,6-18,20-23,25,53H2,1-5H3,(H3,54,55)(H,58,72)(H,62,73)(H,74,75)(H,76,77)(H3,56,59,60)(H,61,67,79)(H2,63,64,78)/t28-,29+,32-,33-,34-,35-,36+,37-,38+,39-,40-,41-,42+,45+,48-/m0/s1 3D Structure for NP0004306 (Muraymycin A1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C52H90N14O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1215.3710 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1214.65067 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-({[(S)-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]({[(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]-2-{[13-(N-hydroxycarbamimidamido)tridecanoyl]oxy}-3-methylbutyl]carbamoyl})methyl]carbamoyl}amino)-3-methylbutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-({[(S)-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]({[(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]-2-{[13-(N-hydroxycarbamimidamido)tridecanoyl]oxy}-3-methylbutyl]carbamoyl})methyl]carbamoyl}amino)-3-methylbutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@@H]1[C@H](O)[C@@H](CN)O[C@H]1O[C@@H]([C@H](NCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)N[C@@H](C(C)C)C(O)=O)[C@@H]1CCN=C(N)N1)[C@@H](OC(=O)CCCCCCCCCCCCN(O)C(N)=N)C(C)C)C(O)=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C52H90N14O19/c1-26(2)32(46(74)75)63-51(78)64-33(28-18-22-59-50(56)60-28)44(73)62-34(39(27(3)4)83-31(68)17-14-12-10-8-6-7-9-11-13-15-23-66(80)49(54)55)43(72)58-21-16-20-57-35(47(76)77)40(85-48-42(81-5)36(69)29(25-53)82-48)41-37(70)38(71)45(84-41)65-24-19-30(67)61-52(65)79/h19,24,26-29,32-42,45,48,57,69-71,80H,6-18,20-23,25,53H2,1-5H3,(H3,54,55)(H,58,72)(H,62,73)(H,74,75)(H,76,77)(H3,56,59,60)(H,61,67,79)(H2,63,64,78)/t28-,29+,32-,33-,34-,35-,36+,37-,38+,39-,40-,41-,42+,45+,48-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SIMBTKIJSDLMPW-SDTQCLEHSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Dipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA016505 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 34500886 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 101515119 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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