Showing NP-Card for Muraymycin B7 (NP0004316)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 01:48:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:48:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004316 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Muraymycin B7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (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-[(6-methylheptanoyl)oxy]butyl]-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 B7 is found in Streptomyces sp. It was first documented in 2002 (PMID: 12197711). Based on a literature review very few articles have been published on (2S)-2-{N-[(S)-{[(1S,2S)-1-[(3-{[(1S,2S)-2-{[(2S,3R,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-[(6-methylheptanoyl)oxy]butyl]-C-hydroxycarbonimidoyl}[(4S)-2-imino-1,3-diazinan-4-yl]methyl]-(C-hydroxycarbonimidoyl)amino}-3-methylbutanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0004316 (Muraymycin B7)
Mrv1652307012117523D
149152 0 0 0 0 999 V2000
1.5534 -6.3182 -4.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4155 -5.7038 -5.7855 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0741 -5.7960 -6.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9346 -4.3708 -6.1332 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3599 -4.1233 -6.0601 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2040 -4.0600 -4.8765 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0065 -2.9734 -3.9236 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7962 -2.7907 -3.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9116 -3.6579 -3.0684 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 -1.5916 -2.4366 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4104 -1.3717 -1.6215 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9959 -1.1586 -0.2558 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0720 -0.9029 0.8619 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8005 -2.4359 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6463 -0.2381 -2.1928 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3632 1.0093 -2.2187 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2010 1.9973 -3.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3917 1.8620 -4.1199 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0019 3.2699 -3.1639 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2291 4.4471 -3.3164 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9552 5.1954 -4.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4321 4.8041 -5.5778 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1420 6.3856 -4.3957 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2202 7.1989 -5.5124 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4866 8.5053 -5.5509 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3085 8.8410 -4.6724 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2318 9.3865 -6.5895 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7239 7.3385 -5.6567 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2637 5.9309 -5.8583 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3800 7.9127 -4.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0179 3.2803 -2.0875 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7579 4.6151 -2.1071 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7057 4.5508 -0.9137 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6264 3.4514 -1.1328 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3205 2.4104 -1.8166 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2430 1.3354 -2.0197 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0545 2.2800 -2.4005 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7834 -0.1426 -1.9064 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3673 0.8210 -2.5736 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6179 -0.8870 -1.0634 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0155 -0.5629 -1.0523 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9085 -1.1879 -0.0705 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7993 -0.7852 1.3366 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5370 -0.9841 1.9930 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.5988 -0.2808 3.2984 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6924 1.1455 3.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5214 1.6581 1.8633 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9937 2.0391 4.0400 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4248 -0.6016 4.1910 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4261 -1.9669 4.5045 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3636 -2.6714 4.0303 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8613 -3.6440 3.1201 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3093 -4.3599 2.8916 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0407 -5.6495 2.1840 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3089 -6.3510 1.9802 N 0 0 1 0 0 0 0 0 0 0 0 0
0.8591 -4.6789 4.2714 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2228 -4.8295 4.1844 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4020 -3.4812 5.0520 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5813 -2.7633 5.3663 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5618 0.2623 5.4061 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7992 0.1022 6.0413 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6151 0.6943 7.2922 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6778 0.3800 8.2018 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8949 -0.8225 8.7657 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9165 -1.0996 9.6401 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7958 -0.0727 9.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7559 -0.2655 10.7726 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5668 1.1248 9.4018 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5588 1.3433 8.5578 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3964 2.4890 8.0550 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2823 0.2084 7.7438 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5629 1.1804 8.4494 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5676 -0.1803 6.4703 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6501 0.4841 6.3311 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5242 -6.2316 -4.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7102 -6.0374 -3.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3959 -7.4427 -4.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9739 -6.4216 -6.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7163 -5.4125 -5.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2272 -5.1115 -7.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2493 -6.8431 -6.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6530 -4.2380 -7.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2983 -3.5377 -5.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6007 -3.1572 -6.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8454 -4.8901 -6.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3937 -5.0446 -4.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2872 -3.8839 -5.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8832 -2.9519 -3.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2113 -1.9584 -4.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8568 -2.3216 -1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7832 -0.3743 -0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6957 -0.7495 1.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4001 -0.0339 0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4375 -1.7757 1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3398 -2.2313 0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5621 -2.6134 -0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1383 -3.3072 0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5736 -0.5550 -3.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0502 1.1789 -1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5913 3.1870 -4.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7864 4.8211 -2.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1806 6.6286 -3.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1299 6.6610 -6.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7421 9.5631 -6.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9420 7.9368 -6.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8466 5.2477 -5.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9675 5.6083 -6.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3611 5.9323 -5.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4151 7.2097 -3.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9753 8.9086 -4.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4540 8.0957 -4.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6057 3.0864 -1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0570 5.4606 -1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3763 4.6613 -3.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2771 5.4839 -0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0685 4.3605 -0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2261 0.4789 -1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9540 1.4233 -2.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7876 1.5106 -3.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2864 -1.6667 -0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1683 0.5503 -1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4107 -0.8463 -2.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9768 -0.9376 -0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9121 -2.3164 -0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5279 -1.4631 1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2395 0.2256 1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8432 -0.4098 1.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5601 -0.5785 3.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6025 2.9612 4.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5033 -0.3507 3.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3767 -2.0836 3.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0321 -3.7136 2.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4399 -5.5061 1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6299 -6.2556 2.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0792 -5.6646 1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5387 -6.8212 2.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3845 -5.5763 4.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5878 -4.0280 3.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1604 -3.6969 5.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8025 -2.2473 4.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3230 1.3222 5.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5365 1.7991 7.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2346 -1.6271 8.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0672 -2.0496 10.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2386 1.9094 9.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3637 -0.7347 8.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2260 1.7083 8.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3797 -1.2533 6.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5761 1.3091 6.8819 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
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 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
12 14 1 0 0 0 0
11 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
38 39 2 0 0 0 0
38 40 1 0 0 0 0
40 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 2 0 0 0 0
46 48 1 0 0 0 0
45 49 1 0 0 0 0
49 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
53 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
49 60 1 0 0 0 0
60 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 2 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
62 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
37 31 1 0 0 0 0
58 51 1 0 0 0 0
73 60 1 0 0 0 0
69 63 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
2 78 1 6 0 0 0
3 79 1 0 0 0 0
3 80 1 0 0 0 0
3 81 1 0 0 0 0
4 82 1 0 0 0 0
4 83 1 0 0 0 0
5 84 1 0 0 0 0
5 85 1 0 0 0 0
6 86 1 0 0 0 0
6 87 1 0 0 0 0
7 88 1 0 0 0 0
7 89 1 0 0 0 0
11 90 1 1 0 0 0
12 91 1 6 0 0 0
13 92 1 0 0 0 0
13 93 1 0 0 0 0
13 94 1 0 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 6 0 0 0
16 99 1 0 0 0 0
19100 1 6 0 0 0
20101 1 0 0 0 0
23102 1 0 0 0 0
24103 1 6 0 0 0
27104 1 0 0 0 0
28105 1 6 0 0 0
29106 1 0 0 0 0
29107 1 0 0 0 0
29108 1 0 0 0 0
30109 1 0 0 0 0
30110 1 0 0 0 0
30111 1 0 0 0 0
31112 1 1 0 0 0
32113 1 0 0 0 0
32114 1 0 0 0 0
33115 1 0 0 0 0
33116 1 0 0 0 0
36117 1 0 0 0 0
36118 1 0 0 0 0
37119 1 0 0 0 0
40120 1 0 0 0 0
41121 1 0 0 0 0
41122 1 0 0 0 0
42123 1 0 0 0 0
42124 1 0 0 0 0
43125 1 0 0 0 0
43126 1 0 0 0 0
44127 1 0 0 0 0
45128 1 1 0 0 0
48129 1 0 0 0 0
49130 1 6 0 0 0
51131 1 6 0 0 0
53132 1 6 0 0 0
54133 1 0 0 0 0
54134 1 0 0 0 0
55135 1 0 0 0 0
55136 1 0 0 0 0
56137 1 1 0 0 0
57138 1 0 0 0 0
58139 1 1 0 0 0
59140 1 0 0 0 0
60141 1 6 0 0 0
62142 1 6 0 0 0
64143 1 0 0 0 0
65144 1 0 0 0 0
68145 1 0 0 0 0
71146 1 1 0 0 0
72147 1 0 0 0 0
73148 1 1 0 0 0
74149 1 0 0 0 0
M END
3D MOL for NP0004316 (Muraymycin B7)
RDKit 3D
149152 0 0 0 0 0 0 0 0999 V2000
1.5534 -6.3182 -4.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4155 -5.7038 -5.7855 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0741 -5.7960 -6.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9346 -4.3708 -6.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3599 -4.1233 -6.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2040 -4.0600 -4.8765 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0065 -2.9734 -3.9236 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7962 -2.7907 -3.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9116 -3.6579 -3.0684 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 -1.5916 -2.4366 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4104 -1.3717 -1.6215 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9959 -1.1586 -0.2558 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0720 -0.9029 0.8619 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8005 -2.4359 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6463 -0.2381 -2.1928 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3632 1.0093 -2.2187 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2010 1.9973 -3.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3917 1.8620 -4.1199 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0019 3.2699 -3.1639 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2291 4.4471 -3.3164 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9552 5.1954 -4.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4321 4.8041 -5.5778 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1420 6.3856 -4.3957 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2202 7.1989 -5.5124 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4866 8.5053 -5.5509 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3085 8.8410 -4.6724 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2318 9.3865 -6.5895 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7239 7.3385 -5.6567 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2637 5.9309 -5.8583 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3800 7.9127 -4.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0179 3.2803 -2.0875 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7579 4.6151 -2.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7057 4.5508 -0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6264 3.4514 -1.1328 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3205 2.4104 -1.8166 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2430 1.3354 -2.0197 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0545 2.2800 -2.4005 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7834 -0.1426 -1.9064 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3673 0.8210 -2.5736 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6179 -0.8870 -1.0634 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0155 -0.5629 -1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9085 -1.1879 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7993 -0.7852 1.3366 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5370 -0.9841 1.9930 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5988 -0.2808 3.2984 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6924 1.1455 3.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5214 1.6581 1.8633 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9937 2.0391 4.0400 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4248 -0.6016 4.1910 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4261 -1.9669 4.5045 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3636 -2.6714 4.0303 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8613 -3.6440 3.1201 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3093 -4.3599 2.8916 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0004316 (Muraymycin B7)
Mrv1652307012117523D
149152 0 0 0 0 999 V2000
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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
38 39 2 0 0 0 0
38 40 1 0 0 0 0
40 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 2 0 0 0 0
46 48 1 0 0 0 0
45 49 1 0 0 0 0
49 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
53 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
49 60 1 0 0 0 0
60 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 2 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
62 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
37 31 1 0 0 0 0
58 51 1 0 0 0 0
73 60 1 0 0 0 0
69 63 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
2 78 1 6 0 0 0
3 79 1 0 0 0 0
3 80 1 0 0 0 0
3 81 1 0 0 0 0
4 82 1 0 0 0 0
4 83 1 0 0 0 0
5 84 1 0 0 0 0
5 85 1 0 0 0 0
6 86 1 0 0 0 0
6 87 1 0 0 0 0
7 88 1 0 0 0 0
7 89 1 0 0 0 0
11 90 1 1 0 0 0
12 91 1 6 0 0 0
13 92 1 0 0 0 0
13 93 1 0 0 0 0
13 94 1 0 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 6 0 0 0
16 99 1 0 0 0 0
19100 1 6 0 0 0
20101 1 0 0 0 0
23102 1 0 0 0 0
24103 1 6 0 0 0
27104 1 0 0 0 0
28105 1 6 0 0 0
29106 1 0 0 0 0
29107 1 0 0 0 0
29108 1 0 0 0 0
30109 1 0 0 0 0
30110 1 0 0 0 0
30111 1 0 0 0 0
31112 1 1 0 0 0
32113 1 0 0 0 0
32114 1 0 0 0 0
33115 1 0 0 0 0
33116 1 0 0 0 0
36117 1 0 0 0 0
36118 1 0 0 0 0
37119 1 0 0 0 0
40120 1 0 0 0 0
41121 1 0 0 0 0
41122 1 0 0 0 0
42123 1 0 0 0 0
42124 1 0 0 0 0
43125 1 0 0 0 0
43126 1 0 0 0 0
44127 1 0 0 0 0
45128 1 1 0 0 0
48129 1 0 0 0 0
49130 1 6 0 0 0
51131 1 6 0 0 0
53132 1 6 0 0 0
54133 1 0 0 0 0
54134 1 0 0 0 0
55135 1 0 0 0 0
55136 1 0 0 0 0
56137 1 1 0 0 0
57138 1 0 0 0 0
58139 1 1 0 0 0
59140 1 0 0 0 0
60141 1 6 0 0 0
62142 1 6 0 0 0
64143 1 0 0 0 0
65144 1 0 0 0 0
68145 1 0 0 0 0
71146 1 1 0 0 0
72147 1 0 0 0 0
73148 1 1 0 0 0
74149 1 0 0 0 0
M END
> <DATABASE_ID>
NP0004316
> <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])(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/C45H75N11O18/c1-19(2)10-7-8-11-25(58)72-34(21(5)6)28(53-38(64)27(22-12-16-50-43(47)51-22)55-44(69)54-26(20(3)4)40(65)66)37(63)49-15-9-14-48-29(41(67)68)35(74-42-33(62)30(59)23(18-46)71-42)36-31(60)32(61)39(73-36)56-17-13-24(57)52-45(56)70/h13,17,19-23,26-36,39,42,48,59-62H,7-12,14-16,18,46H2,1-6H3,(H,49,63)(H,53,64)(H,65,66)(H,67,68)(H3,47,50,51)(H,52,57,70)(H2,54,55,69)/t22-,23+,26-,27-,28-,29-,30+,31-,32+,33+,34-,35-,36-,39+,42-/m0/s1
> <INCHI_KEY>
OTMLIKBHITUZTR-JHJQITOJSA-N
> <FORMULA>
C45H75N11O18
> <MOLECULAR_WEIGHT>
1058.154
> <EXACT_MASS>
1057.529154619
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
149
> <JCHEM_AVERAGE_POLARIZABILITY>
108.1253696514874
> <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-[(6-methylheptanoyl)oxy]butyl]carbamoyl})methyl]carbamoyl}amino)-3-methylbutanoic acid
> <ALOGPS_LOGP>
-1.00
> <JCHEM_LOGP>
-7.702331378336854
> <ALOGPS_LOGS>
-3.27
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
3.3157676212767213
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3374613225304737
> <JCHEM_PKA_STRONGEST_BASIC>
10.581123341953624
> <JCHEM_POLAR_SURFACE_AREA>
446.7100000000001
> <JCHEM_REFRACTIVITY>
251.55300000000014
> <JCHEM_ROTATABLE_BOND_COUNT>
29
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.72e-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-[(6-methylheptanoyl)oxy]butyl]carbamoyl})methyl]carbamoyl}amino)-3-methylbutanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0004316 (Muraymycin B7)
RDKit 3D
149152 0 0 0 0 0 0 0 0999 V2000
1.5534 -6.3182 -4.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4155 -5.7038 -5.7855 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0741 -5.7960 -6.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9346 -4.3708 -6.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3599 -4.1233 -6.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2040 -4.0600 -4.8765 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0065 -2.9734 -3.9236 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7962 -2.7907 -3.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9116 -3.6579 -3.0684 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 -1.5916 -2.4366 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4104 -1.3717 -1.6215 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9959 -1.1586 -0.2558 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0720 -0.9029 0.8619 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8005 -2.4359 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6463 -0.2381 -2.1928 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3632 1.0093 -2.2187 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2010 1.9973 -3.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3917 1.8620 -4.1199 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0019 3.2699 -3.1639 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2291 4.4471 -3.3164 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9552 5.1954 -4.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4321 4.8041 -5.5778 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1420 6.3856 -4.3957 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2202 7.1989 -5.5124 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4866 8.5053 -5.5509 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3085 8.8410 -4.6724 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2318 9.3865 -6.5895 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7239 7.3385 -5.6567 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2637 5.9309 -5.8583 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3800 7.9127 -4.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0179 3.2803 -2.0875 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7579 4.6151 -2.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7057 4.5508 -0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6264 3.4514 -1.1328 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3205 2.4104 -1.8166 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2430 1.3354 -2.0197 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0545 2.2800 -2.4005 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7834 -0.1426 -1.9064 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3673 0.8210 -2.5736 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6179 -0.8870 -1.0634 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0155 -0.5629 -1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9085 -1.1879 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7993 -0.7852 1.3366 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5370 -0.9841 1.9930 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5988 -0.2808 3.2984 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6924 1.1455 3.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5214 1.6581 1.8633 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9937 2.0391 4.0400 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4248 -0.6016 4.1910 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4261 -1.9669 4.5045 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3636 -2.6714 4.0303 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8613 -3.6440 3.1201 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3093 -4.3599 2.8916 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0407 -5.6495 2.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3089 -6.3510 1.9802 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8591 -4.6789 4.2714 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2228 -4.8295 4.1844 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4020 -3.4812 5.0520 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5813 -2.7633 5.3663 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5618 0.2623 5.4061 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7992 0.1022 6.0413 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6151 0.6943 7.2922 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6778 0.3800 8.2018 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8949 -0.8225 8.7657 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9165 -1.0996 9.6401 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7958 -0.0727 9.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7559 -0.2655 10.7726 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5668 1.1248 9.4018 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5588 1.3433 8.5578 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3964 2.4890 8.0550 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2823 0.2084 7.7438 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5629 1.1804 8.4494 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5676 -0.1803 6.4703 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6501 0.4841 6.3311 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5242 -6.2316 -4.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7102 -6.0374 -3.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3959 -7.4427 -4.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9739 -6.4216 -6.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7163 -5.4125 -5.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6530 -4.2380 -7.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2983 -3.5377 -5.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6007 -3.1572 -6.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8454 -4.8901 -6.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3937 -5.0446 -4.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2872 -3.8839 -5.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8832 -2.9519 -3.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2113 -1.9584 -4.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8568 -2.3216 -1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7832 -0.3743 -0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6957 -0.7495 1.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4001 -0.0339 0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4375 -1.7757 1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3398 -2.2313 0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5621 -2.6134 -0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1383 -3.3072 0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5736 -0.5550 -3.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0502 1.1789 -1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5913 3.1870 -4.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7864 4.8211 -2.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1806 6.6286 -3.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1299 6.6610 -6.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7421 9.5631 -6.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9420 7.9368 -6.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8466 5.2477 -5.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9675 5.6083 -6.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3611 5.9323 -5.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4151 7.2097 -3.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9753 8.9086 -4.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4540 8.0957 -4.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6057 3.0864 -1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0570 5.4606 -1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3763 4.6613 -3.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2771 5.4839 -0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0685 4.3605 -0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2261 0.4789 -1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9540 1.4233 -2.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7876 1.5106 -3.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2864 -1.6667 -0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1683 0.5503 -1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4107 -0.8463 -2.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9768 -0.9376 -0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9121 -2.3164 -0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5279 -1.4631 1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2395 0.2256 1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8432 -0.4098 1.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5601 -0.5785 3.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6025 2.9612 4.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5033 -0.3507 3.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3767 -2.0836 3.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0321 -3.7136 2.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4399 -5.5061 1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6299 -6.2556 2.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0792 -5.6646 1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5387 -6.8212 2.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3845 -5.5763 4.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5878 -4.0280 3.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1604 -3.6969 5.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8025 -2.2473 4.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3230 1.3222 5.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2260 1.7083 8.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3797 -1.2533 6.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5761 1.3091 6.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
12 14 1 0
11 15 1 0
15 16 1 0
16 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
24 28 1 0
28 29 1 0
28 30 1 0
19 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 2 0
35 36 1 0
35 37 1 0
15 38 1 0
38 39 2 0
38 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 2 0
46 48 1 0
45 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
53 56 1 0
56 57 1 0
56 58 1 0
58 59 1 0
49 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 2 0
65 66 1 0
66 67 2 0
66 68 1 0
68 69 1 0
69 70 2 0
62 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
37 31 1 0
58 51 1 0
73 60 1 0
69 63 1 0
1 75 1 0
1 76 1 0
1 77 1 0
2 78 1 6
3 79 1 0
3 80 1 0
3 81 1 0
4 82 1 0
4 83 1 0
5 84 1 0
5 85 1 0
6 86 1 0
6 87 1 0
7 88 1 0
7 89 1 0
11 90 1 1
12 91 1 6
13 92 1 0
13 93 1 0
13 94 1 0
14 95 1 0
14 96 1 0
14 97 1 0
15 98 1 6
16 99 1 0
19100 1 6
20101 1 0
23102 1 0
24103 1 6
27104 1 0
28105 1 6
29106 1 0
29107 1 0
29108 1 0
30109 1 0
30110 1 0
30111 1 0
31112 1 1
32113 1 0
32114 1 0
33115 1 0
33116 1 0
36117 1 0
36118 1 0
37119 1 0
40120 1 0
41121 1 0
41122 1 0
42123 1 0
42124 1 0
43125 1 0
43126 1 0
44127 1 0
45128 1 1
48129 1 0
49130 1 6
51131 1 6
53132 1 6
54133 1 0
54134 1 0
55135 1 0
55136 1 0
56137 1 1
57138 1 0
58139 1 1
59140 1 0
60141 1 6
62142 1 6
64143 1 0
65144 1 0
68145 1 0
71146 1 1
72147 1 0
73148 1 1
74149 1 0
M END
PDB for NP0004316 (Muraymycin B7)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 1.553 -6.318 -4.475 0.00 0.00 C+0 HETATM 2 C UNK 0 1.416 -5.704 -5.785 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.074 -5.796 -6.203 0.00 0.00 C+0 HETATM 4 C UNK 0 1.935 -4.371 -6.133 0.00 0.00 C+0 HETATM 5 C UNK 0 3.360 -4.123 -6.060 0.00 0.00 C+0 HETATM 6 C UNK 0 4.204 -4.060 -4.877 0.00 0.00 C+0 HETATM 7 C UNK 0 4.006 -2.973 -3.924 0.00 0.00 C+0 HETATM 8 C UNK 0 2.796 -2.791 -3.145 0.00 0.00 C+0 HETATM 9 O UNK 0 1.912 -3.658 -3.068 0.00 0.00 O+0 HETATM 10 O UNK 0 2.598 -1.592 -2.437 0.00 0.00 O+0 HETATM 11 C UNK 0 1.410 -1.372 -1.621 0.00 0.00 C+0 HETATM 12 C UNK 0 1.996 -1.159 -0.256 0.00 0.00 C+0 HETATM 13 C UNK 0 1.072 -0.903 0.862 0.00 0.00 C+0 HETATM 14 C UNK 0 2.801 -2.436 0.053 0.00 0.00 C+0 HETATM 15 C UNK 0 0.646 -0.238 -2.193 0.00 0.00 C+0 HETATM 16 N UNK 0 1.363 1.009 -2.219 0.00 0.00 N+0 HETATM 17 C UNK 0 1.201 1.997 -3.199 0.00 0.00 C+0 HETATM 18 O UNK 0 0.392 1.862 -4.120 0.00 0.00 O+0 HETATM 19 C UNK 0 2.002 3.270 -3.164 0.00 0.00 C+0 HETATM 20 N UNK 0 1.229 4.447 -3.316 0.00 0.00 N+0 HETATM 21 C UNK 0 0.955 5.195 -4.479 0.00 0.00 C+0 HETATM 22 O UNK 0 1.432 4.804 -5.578 0.00 0.00 O+0 HETATM 23 N UNK 0 0.142 6.386 -4.396 0.00 0.00 N+0 HETATM 24 C UNK 0 -0.220 7.199 -5.512 0.00 0.00 C+0 HETATM 25 C UNK 0 0.487 8.505 -5.551 0.00 0.00 C+0 HETATM 26 O UNK 0 1.309 8.841 -4.672 0.00 0.00 O+0 HETATM 27 O UNK 0 0.232 9.386 -6.590 0.00 0.00 O+0 HETATM 28 C UNK 0 -1.724 7.338 -5.657 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.264 5.931 -5.858 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.380 7.913 -4.430 0.00 0.00 C+0 HETATM 31 C UNK 0 3.018 3.280 -2.087 0.00 0.00 C+0 HETATM 32 C UNK 0 3.758 4.615 -2.107 0.00 0.00 C+0 HETATM 33 C UNK 0 4.706 4.551 -0.914 0.00 0.00 C+0 HETATM 34 N UNK 0 5.626 3.451 -1.133 0.00 0.00 N+0 HETATM 35 C UNK 0 5.321 2.410 -1.817 0.00 0.00 C+0 HETATM 36 N UNK 0 6.243 1.335 -2.020 0.00 0.00 N+0 HETATM 37 N UNK 0 4.054 2.280 -2.401 0.00 0.00 N+0 HETATM 38 C UNK 0 -0.783 -0.143 -1.906 0.00 0.00 C+0 HETATM 39 O UNK 0 -1.367 0.821 -2.574 0.00 0.00 O+0 HETATM 40 N UNK 0 -1.618 -0.887 -1.063 0.00 0.00 N+0 HETATM 41 C UNK 0 -3.015 -0.563 -1.052 0.00 0.00 C+0 HETATM 42 C UNK 0 -3.909 -1.188 -0.071 0.00 0.00 C+0 HETATM 43 C UNK 0 -3.799 -0.785 1.337 0.00 0.00 C+0 HETATM 44 N UNK 0 -2.537 -0.984 1.993 0.00 0.00 N+0 HETATM 45 C UNK 0 -2.599 -0.281 3.298 0.00 0.00 C+0 HETATM 46 C UNK 0 -2.692 1.145 3.014 0.00 0.00 C+0 HETATM 47 O UNK 0 -2.521 1.658 1.863 0.00 0.00 O+0 HETATM 48 O UNK 0 -2.994 2.039 4.040 0.00 0.00 O+0 HETATM 49 C UNK 0 -1.425 -0.602 4.191 0.00 0.00 C+0 HETATM 50 O UNK 0 -1.426 -1.967 4.505 0.00 0.00 O+0 HETATM 51 C UNK 0 -0.364 -2.671 4.030 0.00 0.00 C+0 HETATM 52 O UNK 0 -0.861 -3.644 3.120 0.00 0.00 O+0 HETATM 53 C UNK 0 0.309 -4.360 2.892 0.00 0.00 C+0 HETATM 54 C UNK 0 0.041 -5.649 2.184 0.00 0.00 C+0 HETATM 55 N UNK 0 1.309 -6.351 1.980 0.00 0.00 N+0 HETATM 56 C UNK 0 0.859 -4.679 4.271 0.00 0.00 C+0 HETATM 57 O UNK 0 2.223 -4.830 4.184 0.00 0.00 O+0 HETATM 58 C UNK 0 0.402 -3.481 5.052 0.00 0.00 C+0 HETATM 59 O UNK 0 1.581 -2.763 5.366 0.00 0.00 O+0 HETATM 60 C UNK 0 -1.562 0.262 5.406 0.00 0.00 C+0 HETATM 61 O UNK 0 -2.799 0.102 6.041 0.00 0.00 O+0 HETATM 62 C UNK 0 -2.615 0.694 7.292 0.00 0.00 C+0 HETATM 63 N UNK 0 -3.678 0.380 8.202 0.00 0.00 N+0 HETATM 64 C UNK 0 -3.895 -0.823 8.766 0.00 0.00 C+0 HETATM 65 C UNK 0 -4.917 -1.100 9.640 0.00 0.00 C+0 HETATM 66 C UNK 0 -5.796 -0.073 9.973 0.00 0.00 C+0 HETATM 67 O UNK 0 -6.756 -0.266 10.773 0.00 0.00 O+0 HETATM 68 N UNK 0 -5.567 1.125 9.402 0.00 0.00 N+0 HETATM 69 C UNK 0 -4.559 1.343 8.558 0.00 0.00 C+0 HETATM 70 O UNK 0 -4.396 2.489 8.055 0.00 0.00 O+0 HETATM 71 C UNK 0 -1.282 0.208 7.744 0.00 0.00 C+0 HETATM 72 O UNK 0 -0.563 1.180 8.449 0.00 0.00 O+0 HETATM 73 C UNK 0 -0.568 -0.180 6.470 0.00 0.00 C+0 HETATM 74 O UNK 0 0.650 0.484 6.331 0.00 0.00 O+0 HETATM 75 H UNK 0 2.524 -6.232 -4.008 0.00 0.00 H+0 HETATM 76 H UNK 0 0.710 -6.037 -3.786 0.00 0.00 H+0 HETATM 77 H UNK 0 1.396 -7.443 -4.589 0.00 0.00 H+0 HETATM 78 H UNK 0 1.974 -6.422 -6.521 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.716 -5.412 -5.399 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.227 -5.112 -7.082 0.00 0.00 H+0 HETATM 81 H UNK 0 -0.249 -6.843 -6.457 0.00 0.00 H+0 HETATM 82 H UNK 0 1.653 -4.238 -7.255 0.00 0.00 H+0 HETATM 83 H UNK 0 1.298 -3.538 -5.696 0.00 0.00 H+0 HETATM 84 H UNK 0 3.601 -3.157 -6.677 0.00 0.00 H+0 HETATM 85 H UNK 0 3.845 -4.890 -6.783 0.00 0.00 H+0 HETATM 86 H UNK 0 4.394 -5.045 -4.366 0.00 0.00 H+0 HETATM 87 H UNK 0 5.287 -3.884 -5.308 0.00 0.00 H+0 HETATM 88 H UNK 0 4.883 -2.952 -3.168 0.00 0.00 H+0 HETATM 89 H UNK 0 4.211 -1.958 -4.452 0.00 0.00 H+0 HETATM 90 H UNK 0 0.857 -2.322 -1.652 0.00 0.00 H+0 HETATM 91 H UNK 0 2.783 -0.374 -0.375 0.00 0.00 H+0 HETATM 92 H UNK 0 1.696 -0.750 1.798 0.00 0.00 H+0 HETATM 93 H UNK 0 0.400 -0.034 0.713 0.00 0.00 H+0 HETATM 94 H UNK 0 0.438 -1.776 1.107 0.00 0.00 H+0 HETATM 95 H UNK 0 3.340 -2.231 0.996 0.00 0.00 H+0 HETATM 96 H UNK 0 3.562 -2.613 -0.740 0.00 0.00 H+0 HETATM 97 H UNK 0 2.138 -3.307 0.219 0.00 0.00 H+0 HETATM 98 H UNK 0 0.574 -0.555 -3.353 0.00 0.00 H+0 HETATM 99 H UNK 0 2.050 1.179 -1.450 0.00 0.00 H+0 HETATM 100 H UNK 0 2.591 3.187 -4.157 0.00 0.00 H+0 HETATM 101 H UNK 0 0.786 4.821 -2.412 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.181 6.629 -3.411 0.00 0.00 H+0 HETATM 103 H UNK 0 0.130 6.661 -6.445 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.742 9.563 -6.842 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.942 7.937 -6.535 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.847 5.248 -5.120 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.968 5.608 -6.880 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.361 5.932 -5.844 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.415 7.210 -3.581 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.975 8.909 -4.163 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.454 8.096 -4.699 0.00 0.00 H+0 HETATM 112 H UNK 0 2.606 3.086 -1.069 0.00 0.00 H+0 HETATM 113 H UNK 0 3.057 5.461 -1.985 0.00 0.00 H+0 HETATM 114 H UNK 0 4.376 4.661 -3.018 0.00 0.00 H+0 HETATM 115 H UNK 0 5.277 5.484 -0.860 0.00 0.00 H+0 HETATM 116 H UNK 0 4.069 4.361 -0.011 0.00 0.00 H+0 HETATM 117 H UNK 0 6.226 0.479 -1.446 0.00 0.00 H+0 HETATM 118 H UNK 0 6.954 1.423 -2.771 0.00 0.00 H+0 HETATM 119 H UNK 0 3.788 1.511 -3.057 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.286 -1.667 -0.469 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.168 0.550 -1.018 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.411 -0.846 -2.081 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.977 -0.938 -0.397 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.912 -2.316 -0.133 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.528 -1.463 1.925 0.00 0.00 H+0 HETATM 126 H UNK 0 -4.239 0.226 1.548 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.843 -0.410 1.413 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.560 -0.579 3.785 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.603 2.961 4.021 0.00 0.00 H+0 HETATM 130 H UNK 0 -0.503 -0.351 3.618 0.00 0.00 H+0 HETATM 131 H UNK 0 0.377 -2.084 3.458 0.00 0.00 H+0 HETATM 132 H UNK 0 1.032 -3.714 2.363 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.440 -5.506 1.217 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.630 -6.256 2.849 0.00 0.00 H+0 HETATM 135 H UNK 0 2.079 -5.665 1.778 0.00 0.00 H+0 HETATM 136 H UNK 0 1.539 -6.821 2.868 0.00 0.00 H+0 HETATM 137 H UNK 0 0.385 -5.576 4.716 0.00 0.00 H+0 HETATM 138 H UNK 0 2.588 -4.028 3.701 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.160 -3.697 5.964 0.00 0.00 H+0 HETATM 140 H UNK 0 1.803 -2.247 4.555 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.323 1.322 5.221 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.537 1.799 7.187 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.235 -1.627 8.514 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.067 -2.050 10.074 0.00 0.00 H+0 HETATM 145 H UNK 0 -6.239 1.909 9.653 0.00 0.00 H+0 HETATM 146 H UNK 0 -1.364 -0.735 8.364 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.226 1.708 8.958 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.380 -1.253 6.476 0.00 0.00 H+0 HETATM 149 H UNK 0 0.576 1.309 6.882 0.00 0.00 H+0 CONECT 1 2 75 76 77 CONECT 2 1 3 4 78 CONECT 3 2 79 80 81 CONECT 4 2 5 82 83 CONECT 5 4 6 84 85 CONECT 6 5 7 86 87 CONECT 7 6 8 88 89 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 CONECT 11 10 12 15 90 CONECT 12 11 13 14 91 CONECT 13 12 92 93 94 CONECT 14 12 95 96 97 CONECT 15 11 16 38 98 CONECT 16 15 17 99 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 31 100 CONECT 20 19 21 101 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 102 CONECT 24 23 25 28 103 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 104 CONECT 28 24 29 30 105 CONECT 29 28 106 107 108 CONECT 30 28 109 110 111 CONECT 31 19 32 37 112 CONECT 32 31 33 113 114 CONECT 33 32 34 115 116 CONECT 34 33 35 CONECT 35 34 36 37 CONECT 36 35 117 118 CONECT 37 35 31 119 CONECT 38 15 39 40 CONECT 39 38 CONECT 40 38 41 120 CONECT 41 40 42 121 122 CONECT 42 41 43 123 124 CONECT 43 42 44 125 126 CONECT 44 43 45 127 CONECT 45 44 46 49 128 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 129 CONECT 49 45 50 60 130 CONECT 50 49 51 CONECT 51 50 52 58 131 CONECT 52 51 53 CONECT 53 52 54 56 132 CONECT 54 53 55 133 134 CONECT 55 54 135 136 CONECT 56 53 57 58 137 CONECT 57 56 138 CONECT 58 56 59 51 139 CONECT 59 58 140 CONECT 60 49 61 73 141 CONECT 61 60 62 CONECT 62 61 63 71 142 CONECT 63 62 64 69 CONECT 64 63 65 143 CONECT 65 64 66 144 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 145 CONECT 69 68 70 63 CONECT 70 69 CONECT 71 62 72 73 146 CONECT 72 71 147 CONECT 73 71 74 60 148 CONECT 74 73 149 CONECT 75 1 CONECT 76 1 CONECT 77 1 CONECT 78 2 CONECT 79 3 CONECT 80 3 CONECT 81 3 CONECT 82 4 CONECT 83 4 CONECT 84 5 CONECT 85 5 CONECT 86 6 CONECT 87 6 CONECT 88 7 CONECT 89 7 CONECT 90 11 CONECT 91 12 CONECT 92 13 CONECT 93 13 CONECT 94 13 CONECT 95 14 CONECT 96 14 CONECT 97 14 CONECT 98 15 CONECT 99 16 CONECT 100 19 CONECT 101 20 CONECT 102 23 CONECT 103 24 CONECT 104 27 CONECT 105 28 CONECT 106 29 CONECT 107 29 CONECT 108 29 CONECT 109 30 CONECT 110 30 CONECT 111 30 CONECT 112 31 CONECT 113 32 CONECT 114 32 CONECT 115 33 CONECT 116 33 CONECT 117 36 CONECT 118 36 CONECT 119 37 CONECT 120 40 CONECT 121 41 CONECT 122 41 CONECT 123 42 CONECT 124 42 CONECT 125 43 CONECT 126 43 CONECT 127 44 CONECT 128 45 CONECT 129 48 CONECT 130 49 CONECT 131 51 CONECT 132 53 CONECT 133 54 CONECT 134 54 CONECT 135 55 CONECT 136 55 CONECT 137 56 CONECT 138 57 CONECT 139 58 CONECT 140 59 CONECT 141 60 CONECT 142 62 CONECT 143 64 CONECT 144 65 CONECT 145 68 CONECT 146 71 CONECT 147 72 CONECT 148 73 CONECT 149 74 MASTER 0 0 0 0 0 0 0 0 149 0 304 0 END SMILES for NP0004316 (Muraymycin B7)[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])(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 NP0004316 (Muraymycin B7)InChI=1S/C45H75N11O18/c1-19(2)10-7-8-11-25(58)72-34(21(5)6)28(53-38(64)27(22-12-16-50-43(47)51-22)55-44(69)54-26(20(3)4)40(65)66)37(63)49-15-9-14-48-29(41(67)68)35(74-42-33(62)30(59)23(18-46)71-42)36-31(60)32(61)39(73-36)56-17-13-24(57)52-45(56)70/h13,17,19-23,26-36,39,42,48,59-62H,7-12,14-16,18,46H2,1-6H3,(H,49,63)(H,53,64)(H,65,66)(H,67,68)(H3,47,50,51)(H,52,57,70)(H2,54,55,69)/t22-,23+,26-,27-,28-,29-,30+,31-,32+,33+,34-,35-,36-,39+,42-/m0/s1 3D Structure for NP0004316 (Muraymycin B7) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C45H75N11O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1058.1540 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1057.52915 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-[(6-methylheptanoyl)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-[(6-methylheptanoyl)oxy]butyl]carbamoyl})methyl]carbamoyl}amino)-3-methylbutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)CCCCC(=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/C45H75N11O18/c1-19(2)10-7-8-11-25(58)72-34(21(5)6)28(53-38(64)27(22-12-16-50-43(47)51-22)55-44(69)54-26(20(3)4)40(65)66)37(63)49-15-9-14-48-29(41(67)68)35(74-42-33(62)30(59)23(18-46)71-42)36-31(60)32(61)39(73-36)56-17-13-24(57)52-45(56)70/h13,17,19-23,26-36,39,42,48,59-62H,7-12,14-16,18,46H2,1-6H3,(H,49,63)(H,53,64)(H,65,66)(H,67,68)(H3,47,50,51)(H,52,57,70)(H2,54,55,69)/t22-,23+,26-,27-,28-,29-,30+,31-,32+,33+,34-,35-,36-,39+,42-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OTMLIKBHITUZTR-JHJQITOJSA-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 | NPA010676 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78442641 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139586055 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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