Showing NP-Card for 3-amino-rifamycin S (NP0016138)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 01:12:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-12 20:15:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0016138 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 3-amino-rifamycin S | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3-Amino-rifamycin S belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 3-amino-rifamycin S is found in Micromonospora sp. Based on a literature review very few articles have been published on 3-amino-rifamycin S. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0016138 (3-amino-rifamycin S)
NP0016138
Mrv2104 05272322473D
97100 0 0 0 0 999 V2000
-3.1007 -5.4155 1.4546 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7620 -4.8416 0.1988 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3836 -3.4626 0.3022 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8803 -3.3066 0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0431 -4.2777 0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4034 -4.1779 0.5160 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0474 -2.9277 0.7401 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6051 -2.2739 2.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4833 -3.2005 0.9552 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1566 -2.1414 0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4371 -1.7621 0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2546 -2.5629 1.7324 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8858 -0.5147 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0903 -0.0731 0.7748 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1126 0.2453 -0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9293 -0.2657 -1.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4245 -1.4062 -0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0781 -1.9376 -0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1564 -1.5900 -1.1496 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3131 0.4037 -2.2855 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6360 -0.2333 -3.0817 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5804 1.8732 -2.4889 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8008 2.4664 -3.4574 N 0 0 1 0 0 0 0 0 0 0 0 0
4.5041 2.4689 -1.7106 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6771 3.8361 -1.4993 N 0 0 1 0 0 0 0 0 0 0 0 0
3.7664 4.8171 -1.8247 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2803 5.0356 -2.9257 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4116 5.6678 -0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3401 6.7976 -0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2880 5.4008 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2797 4.3946 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2951 4.0642 0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8749 3.1250 0.2770 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1345 3.9357 0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6889 1.7846 1.0341 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2524 0.9759 0.2805 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9105 0.8795 1.3864 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6252 1.3981 2.6433 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8852 0.5621 0.2147 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1201 0.3114 -0.9555 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8764 -0.6081 0.5571 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2311 0.0211 0.9729 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1207 -1.7228 -0.5242 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1405 -2.6136 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3304 -2.6916 -0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2026 -3.7156 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6480 -2.0447 -1.6388 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9013 -2.6217 -0.9014 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2193 -3.5061 -2.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4436 1.6452 -0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4291 2.1543 -0.3548 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3157 -6.4768 1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2675 -5.3142 2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9988 -4.9306 1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7757 -3.0509 1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5897 -2.2613 0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2283 -5.3253 0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3634 -1.5731 2.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6955 -1.6842 1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4415 -3.0230 2.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3959 -2.0124 2.6731 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2271 -2.7806 1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7911 -3.5233 1.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2393 0.8539 0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9456 1.9790 -3.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7956 3.4989 -3.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2496 4.0159 -0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8928 6.6013 0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0589 6.9835 -1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7767 7.7243 -0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0539 6.0314 0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2988 3.9398 -1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2978 4.5098 1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8859 2.9217 -0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0485 3.4346 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2099 4.1470 1.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1149 4.9067 0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1587 1.9907 1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2478 0.5781 -0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4638 -0.0853 1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9015 1.7392 3.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2996 2.2327 2.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2132 0.5981 3.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4705 1.4533 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7268 0.3696 -1.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5188 -1.1163 1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8735 -0.7219 1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7574 0.4197 0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1068 0.8405 1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4744 -1.2212 -1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8203 -4.7101 -0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2239 -3.6351 -0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2275 -3.5586 1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1056 -1.9574 -1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0564 -4.1873 -1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3431 -4.1055 -2.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4685 -2.8843 -2.9923 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 2 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 1 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
16 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 2 0 0 0 0
43 48 1 0 0 0 0
48 49 1 0 0 0 0
24 50 1 0 0 0 0
50 51 2 0 0 0 0
48 3 1 0 0 0 0
18 7 1 0 0 0 0
17 10 1 0 0 0 0
50 15 1 0 0 0 0
1 52 1 0 0 0 0
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3 55 1 1 0 0 0
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5 57 1 0 0 0 0
8 58 1 0 0 0 0
8 59 1 0 0 0 0
8 60 1 0 0 0 0
12 61 1 0 0 0 0
12 62 1 0 0 0 0
12 63 1 0 0 0 0
14 64 1 0 0 0 0
23 65 1 0 0 0 0
23 66 1 0 0 0 0
25 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 71 1 0 0 0 0
31 72 1 0 0 0 0
32 73 1 0 0 0 0
33 74 1 6 0 0 0
34 75 1 0 0 0 0
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34 77 1 0 0 0 0
35 78 1 1 0 0 0
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37 80 1 1 0 0 0
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38 82 1 0 0 0 0
38 83 1 0 0 0 0
39 84 1 6 0 0 0
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42 87 1 0 0 0 0
42 88 1 0 0 0 0
42 89 1 0 0 0 0
43 90 1 6 0 0 0
46 91 1 0 0 0 0
46 92 1 0 0 0 0
46 93 1 0 0 0 0
48 94 1 6 0 0 0
49 95 1 0 0 0 0
49 96 1 0 0 0 0
49 97 1 0 0 0 0
M END
3D SDF for NP0016138 (3-amino-rifamycin S)
NP0016138
Mrv2104 05272322473D
97100 0 0 0 0 999 V2000
-3.1007 -5.4155 1.4546 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7620 -4.8416 0.1988 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3836 -3.4626 0.3022 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8803 -3.3066 0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0431 -4.2777 0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4034 -4.1779 0.5160 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0474 -2.9277 0.7401 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6051 -2.2739 2.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4833 -3.2005 0.9552 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1566 -2.1414 0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4371 -1.7621 0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2546 -2.5629 1.7324 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8858 -0.5147 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0903 -0.0731 0.7748 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1126 0.2453 -0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9293 -0.2657 -1.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4245 -1.4062 -0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0781 -1.9376 -0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1564 -1.5900 -1.1496 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3131 0.4037 -2.2855 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6360 -0.2333 -3.0817 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5804 1.8732 -2.4889 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8008 2.4664 -3.4574 N 0 0 1 0 0 0 0 0 0 0 0 0
4.5041 2.4689 -1.7106 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6771 3.8361 -1.4993 N 0 0 1 0 0 0 0 0 0 0 0 0
3.7664 4.8171 -1.8247 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2803 5.0356 -2.9257 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4116 5.6678 -0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3401 6.7976 -0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2880 5.4008 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2797 4.3946 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2951 4.0642 0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8749 3.1250 0.2770 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1345 3.9357 0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6889 1.7846 1.0341 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2524 0.9759 0.2805 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9105 0.8795 1.3864 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6252 1.3981 2.6433 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8852 0.5621 0.2147 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1201 0.3114 -0.9555 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8764 -0.6081 0.5571 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2311 0.0211 0.9729 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1207 -1.7228 -0.5242 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1405 -2.6136 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3304 -2.6916 -0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2026 -3.7156 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6480 -2.0447 -1.6388 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9013 -2.6217 -0.9014 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2193 -3.5061 -2.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4436 1.6452 -0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4291 2.1543 -0.3548 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3157 -6.4768 1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2675 -5.3142 2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9988 -4.9306 1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7757 -3.0509 1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5897 -2.2613 0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2283 -5.3253 0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3634 -1.5731 2.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6955 -1.6842 1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4415 -3.0230 2.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3959 -2.0124 2.6731 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2271 -2.7806 1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7911 -3.5233 1.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2393 0.8539 0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9456 1.9790 -3.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7956 3.4989 -3.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2496 4.0159 -0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8928 6.6013 0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0589 6.9835 -1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7767 7.7243 -0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0539 6.0314 0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2988 3.9398 -1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2978 4.5098 1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8859 2.9217 -0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0485 3.4346 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2099 4.1470 1.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1149 4.9067 0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1587 1.9907 1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2996 2.2327 2.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2132 0.5981 3.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4705 1.4533 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7268 0.3696 -1.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5188 -1.1163 1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8735 -0.7219 1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7574 0.4197 0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1068 0.8405 1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4744 -1.2212 -1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8203 -4.7101 -0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2239 -3.6351 -0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2275 -3.5586 1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0564 -4.1873 -1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3431 -4.1055 -2.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4685 -2.8843 -2.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
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2 3 1 0 0 0 0
3 4 1 0 0 0 0
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6 7 1 0 0 0 0
7 8 1 1 0 0 0
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9 10 1 0 0 0 0
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11 12 1 0 0 0 0
11 13 1 0 0 0 0
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16 20 1 0 0 0 0
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31 72 1 0 0 0 0
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34 75 1 0 0 0 0
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38 81 1 0 0 0 0
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39 84 1 6 0 0 0
40 85 1 0 0 0 0
41 86 1 1 0 0 0
42 87 1 0 0 0 0
42 88 1 0 0 0 0
42 89 1 0 0 0 0
43 90 1 6 0 0 0
46 91 1 0 0 0 0
46 92 1 0 0 0 0
46 93 1 0 0 0 0
48 94 1 6 0 0 0
49 95 1 0 0 0 0
49 96 1 0 0 0 0
49 97 1 0 0 0 0
M END
> <DATABASE_ID>
NP0016138
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C2C(=O)C3=C(N([H])[H])C(=O)C2=C2C(O[C@](O\C([H])=C([H])\[C@]([H])(OC([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(\C([H])=C(/[H])\C(\[H])=C(/C(=O)N3[H])C([H])([H])[H])C([H])([H])[H])(C2=O)C([H])([H])[H])=C1C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1/C37H46N2O12/c1-15-11-10-12-16(2)36(47)39-27-26(38)31(44)23-24(32(27)45)30(43)20(6)34-25(23)35(46)37(8,51-34)49-14-13-22(48-9)17(3)33(50-21(7)40)19(5)29(42)18(4)28(15)41/h10-15,17-19,22,28-29,33,41-43H,38H2,1-9H3,(H,39,47)/b11-10+,14-13+,16-12-/t15-,17+,18+,19+,22-,28-,29+,33+,37-/s2
> <INCHI_KEY>
SMPJCQGFZSDIHE-VMSKJHGRNA-N
> <FORMULA>
C37H46N2O12
> <MOLECULAR_WEIGHT>
710.777
> <EXACT_MASS>
710.305074929
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
97
> <JCHEM_AVERAGE_POLARIZABILITY>
74.15533578154067
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-amino-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl acetate
> <JCHEM_LOGP>
2.2325288339999987
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.578810414408892
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.781170044230229
> <JCHEM_PKA_STRONGEST_BASIC>
-2.985571574193143
> <JCHEM_POLAR_SURFACE_AREA>
221.00999999999996
> <JCHEM_REFRACTIVITY>
189.342
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-amino-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl acetate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0016138 (3-amino-rifamycin S)HEADER PROTEIN 27-MAY-23 NONE TITLE NULL COMPND MOLECULE: NP0016138 SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 27-MAY-23 0 HETATM 1 C UNK 0 -3.101 -5.415 1.455 0.00 0.00 C+0 HETATM 2 O UNK 0 -2.762 -4.842 0.199 0.00 0.00 O+0 HETATM 3 C UNK 0 -2.384 -3.463 0.302 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.880 -3.307 0.397 0.00 0.00 C+0 HETATM 5 C UNK 0 0.043 -4.278 0.392 0.00 0.00 C+0 HETATM 6 O UNK 0 1.403 -4.178 0.516 0.00 0.00 O+0 HETATM 7 C UNK 0 2.047 -2.928 0.740 0.00 0.00 C+0 HETATM 8 C UNK 0 1.605 -2.274 2.065 0.00 0.00 C+0 HETATM 9 O UNK 0 3.483 -3.200 0.955 0.00 0.00 O+0 HETATM 10 C UNK 0 4.157 -2.141 0.392 0.00 0.00 C+0 HETATM 11 C UNK 0 5.437 -1.762 0.762 0.00 0.00 C+0 HETATM 12 C UNK 0 6.255 -2.563 1.732 0.00 0.00 C+0 HETATM 13 C UNK 0 5.886 -0.515 0.286 0.00 0.00 C+0 HETATM 14 O UNK 0 7.090 -0.073 0.775 0.00 0.00 O+0 HETATM 15 C UNK 0 5.113 0.245 -0.613 0.00 0.00 C+0 HETATM 16 C UNK 0 3.929 -0.266 -1.129 0.00 0.00 C+0 HETATM 17 C UNK 0 3.425 -1.406 -0.524 0.00 0.00 C+0 HETATM 18 C UNK 0 2.078 -1.938 -0.443 0.00 0.00 C+0 HETATM 19 O UNK 0 1.156 -1.590 -1.150 0.00 0.00 O+0 HETATM 20 C UNK 0 3.313 0.404 -2.285 0.00 0.00 C+0 HETATM 21 O UNK 0 2.636 -0.233 -3.082 0.00 0.00 O+0 HETATM 22 C UNK 0 3.580 1.873 -2.489 0.00 0.00 C+0 HETATM 23 N UNK 0 2.801 2.466 -3.457 0.00 0.00 N+0 HETATM 24 C UNK 0 4.504 2.469 -1.711 0.00 0.00 C+0 HETATM 25 N UNK 0 4.677 3.836 -1.499 0.00 0.00 N+0 HETATM 26 C UNK 0 3.766 4.817 -1.825 0.00 0.00 C+0 HETATM 27 O UNK 0 3.280 5.036 -2.926 0.00 0.00 O+0 HETATM 28 C UNK 0 3.412 5.668 -0.664 0.00 0.00 C+0 HETATM 29 C UNK 0 4.340 6.798 -0.347 0.00 0.00 C+0 HETATM 30 C UNK 0 2.288 5.401 0.020 0.00 0.00 C+0 HETATM 31 C UNK 0 1.280 4.395 -0.284 0.00 0.00 C+0 HETATM 32 C UNK 0 0.295 4.064 0.578 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.875 3.125 0.277 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.135 3.936 0.609 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.689 1.785 1.034 0.00 0.00 C+0 HETATM 36 O UNK 0 0.252 0.976 0.281 0.00 0.00 O+0 HETATM 37 C UNK 0 -1.911 0.880 1.386 0.00 0.00 C+0 HETATM 38 C UNK 0 -2.625 1.398 2.643 0.00 0.00 C+0 HETATM 39 C UNK 0 -2.885 0.562 0.215 0.00 0.00 C+0 HETATM 40 O UNK 0 -2.120 0.311 -0.956 0.00 0.00 O+0 HETATM 41 C UNK 0 -3.876 -0.608 0.557 0.00 0.00 C+0 HETATM 42 C UNK 0 -5.231 0.021 0.973 0.00 0.00 C+0 HETATM 43 C UNK 0 -4.121 -1.723 -0.524 0.00 0.00 C+0 HETATM 44 O UNK 0 -5.141 -2.614 0.008 0.00 0.00 O+0 HETATM 45 C UNK 0 -6.330 -2.692 -0.656 0.00 0.00 C+0 HETATM 46 C UNK 0 -7.203 -3.716 0.004 0.00 0.00 C+0 HETATM 47 O UNK 0 -6.648 -2.045 -1.639 0.00 0.00 O+0 HETATM 48 C UNK 0 -2.901 -2.622 -0.901 0.00 0.00 C+0 HETATM 49 C UNK 0 -3.219 -3.506 -2.124 0.00 0.00 C+0 HETATM 50 C UNK 0 5.444 1.645 -0.886 0.00 0.00 C+0 HETATM 51 O UNK 0 6.429 2.154 -0.355 0.00 0.00 O+0 HETATM 52 H UNK 0 -3.316 -6.477 1.311 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.268 -5.314 2.167 0.00 0.00 H+0 HETATM 54 H UNK 0 -3.999 -4.931 1.868 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.776 -3.051 1.237 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.590 -2.261 0.458 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.228 -5.325 0.282 0.00 0.00 H+0 HETATM 58 H UNK 0 2.363 -1.573 2.445 0.00 0.00 H+0 HETATM 59 H UNK 0 0.696 -1.684 1.970 0.00 0.00 H+0 HETATM 60 H UNK 0 1.442 -3.023 2.847 0.00 0.00 H+0 HETATM 61 H UNK 0 6.396 -2.012 2.673 0.00 0.00 H+0 HETATM 62 H UNK 0 7.227 -2.781 1.278 0.00 0.00 H+0 HETATM 63 H UNK 0 5.791 -3.523 1.970 0.00 0.00 H+0 HETATM 64 H UNK 0 7.239 0.854 0.469 0.00 0.00 H+0 HETATM 65 H UNK 0 1.946 1.979 -3.716 0.00 0.00 H+0 HETATM 66 H UNK 0 2.796 3.499 -3.524 0.00 0.00 H+0 HETATM 67 H UNK 0 5.250 4.016 -0.677 0.00 0.00 H+0 HETATM 68 H UNK 0 4.893 6.601 0.568 0.00 0.00 H+0 HETATM 69 H UNK 0 5.059 6.984 -1.160 0.00 0.00 H+0 HETATM 70 H UNK 0 3.777 7.724 -0.214 0.00 0.00 H+0 HETATM 71 H UNK 0 2.054 6.031 0.878 0.00 0.00 H+0 HETATM 72 H UNK 0 1.299 3.940 -1.272 0.00 0.00 H+0 HETATM 73 H UNK 0 0.298 4.510 1.572 0.00 0.00 H+0 HETATM 74 H UNK 0 -0.886 2.922 -0.804 0.00 0.00 H+0 HETATM 75 H UNK 0 -3.049 3.435 0.272 0.00 0.00 H+0 HETATM 76 H UNK 0 -2.210 4.147 1.685 0.00 0.00 H+0 HETATM 77 H UNK 0 -2.115 4.907 0.100 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.159 1.991 1.981 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.248 0.578 -0.467 0.00 0.00 H+0 HETATM 80 H UNK 0 -1.464 -0.085 1.671 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.902 1.739 3.387 0.00 0.00 H+0 HETATM 82 H UNK 0 -3.300 2.233 2.417 0.00 0.00 H+0 HETATM 83 H UNK 0 -3.213 0.598 3.109 0.00 0.00 H+0 HETATM 84 H UNK 0 -3.470 1.453 -0.008 0.00 0.00 H+0 HETATM 85 H UNK 0 -2.727 0.370 -1.721 0.00 0.00 H+0 HETATM 86 H UNK 0 -3.519 -1.116 1.464 0.00 0.00 H+0 HETATM 87 H UNK 0 -5.874 -0.722 1.455 0.00 0.00 H+0 HETATM 88 H UNK 0 -5.757 0.420 0.095 0.00 0.00 H+0 HETATM 89 H UNK 0 -5.107 0.841 1.692 0.00 0.00 H+0 HETATM 90 H UNK 0 -4.474 -1.221 -1.436 0.00 0.00 H+0 HETATM 91 H UNK 0 -6.820 -4.710 -0.226 0.00 0.00 H+0 HETATM 92 H UNK 0 -8.224 -3.635 -0.370 0.00 0.00 H+0 HETATM 93 H UNK 0 -7.228 -3.559 1.086 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.106 -1.957 -1.242 0.00 0.00 H+0 HETATM 95 H UNK 0 -4.056 -4.187 -1.948 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.343 -4.106 -2.395 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.469 -2.884 -2.992 0.00 0.00 H+0 CONECT 1 2 52 53 54 CONECT 2 1 3 CONECT 3 2 4 48 55 CONECT 4 3 5 56 CONECT 5 4 6 57 CONECT 6 5 7 CONECT 7 6 8 9 18 CONECT 8 7 58 59 60 CONECT 9 7 10 CONECT 10 9 11 17 CONECT 11 10 12 13 CONECT 12 11 61 62 63 CONECT 13 11 14 15 CONECT 14 13 64 CONECT 15 13 16 50 CONECT 16 15 17 20 CONECT 17 16 18 10 CONECT 18 17 19 7 CONECT 19 18 CONECT 20 16 21 22 CONECT 21 20 CONECT 22 20 23 24 CONECT 23 22 65 66 CONECT 24 22 25 50 CONECT 25 24 26 67 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 30 CONECT 29 28 68 69 70 CONECT 30 28 31 71 CONECT 31 30 32 72 CONECT 32 31 33 73 CONECT 33 32 34 35 74 CONECT 34 33 75 76 77 CONECT 35 33 36 37 78 CONECT 36 35 79 CONECT 37 35 38 39 80 CONECT 38 37 81 82 83 CONECT 39 37 40 41 84 CONECT 40 39 85 CONECT 41 39 42 43 86 CONECT 42 41 87 88 89 CONECT 43 41 44 48 90 CONECT 44 43 45 CONECT 45 44 46 47 CONECT 46 45 91 92 93 CONECT 47 45 CONECT 48 43 49 3 94 CONECT 49 48 95 96 97 CONECT 50 24 51 15 CONECT 51 50 CONECT 52 1 CONECT 53 1 CONECT 54 1 CONECT 55 3 CONECT 56 4 CONECT 57 5 CONECT 58 8 CONECT 59 8 CONECT 60 8 CONECT 61 12 CONECT 62 12 CONECT 63 12 CONECT 64 14 CONECT 65 23 CONECT 66 23 CONECT 67 25 CONECT 68 29 CONECT 69 29 CONECT 70 29 CONECT 71 30 CONECT 72 31 CONECT 73 32 CONECT 74 33 CONECT 75 34 CONECT 76 34 CONECT 77 34 CONECT 78 35 CONECT 79 36 CONECT 80 37 CONECT 81 38 CONECT 82 38 CONECT 83 38 CONECT 84 39 CONECT 85 40 CONECT 86 41 CONECT 87 42 CONECT 88 42 CONECT 89 42 CONECT 90 43 CONECT 91 46 CONECT 92 46 CONECT 93 46 CONECT 94 48 CONECT 95 49 CONECT 96 49 CONECT 97 49 MASTER 0 0 0 0 0 0 0 0 97 0 200 0 END SMILES for NP0016138 (3-amino-rifamycin S)[H]OC1=C2C(=O)C3=C(N([H])[H])C(=O)C2=C2C(O[C@](O\C([H])=C([H])\[C@]([H])(OC([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(\C([H])=C(/[H])\C(\[H])=C(/C(=O)N3[H])C([H])([H])[H])C([H])([H])[H])(C2=O)C([H])([H])[H])=C1C([H])([H])[H] INCHI for NP0016138 (3-amino-rifamycin S)InChI=1/C37H46N2O12/c1-15-11-10-12-16(2)36(47)39-27-26(38)31(44)23-24(32(27)45)30(43)20(6)34-25(23)35(46)37(8,51-34)49-14-13-22(48-9)17(3)33(50-21(7)40)19(5)29(42)18(4)28(15)41/h10-15,17-19,22,28-29,33,41-43H,38H2,1-9H3,(H,39,47)/b11-10+,14-13+,16-12-/t15-,17+,18+,19+,22-,28-,29+,33+,37-/s2 3D Structure for NP0016138 (3-amino-rifamycin S) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C37H46N2O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 710.7770 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 710.30507 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-amino-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-amino-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC1=C2C(=O)C3=C(N([H])[H])C(=O)C2=C2C(O[C@](O\C([H])=C([H])\[C@]([H])(OC([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(\C([H])=C(/[H])\C(\[H])=C(/C(=O)N3[H])C([H])([H])[H])C([H])([H])[H])(C2=O)C([H])([H])[H])=C1C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C37H46N2O12/c1-15-11-10-12-16(2)36(47)39-27-26(38)31(44)23-24(32(27)45)30(43)20(6)34-25(23)35(46)37(8,51-34)49-14-13-22(48-9)17(3)33(50-21(7)40)19(5)29(42)18(4)28(15)41/h10-15,17-19,22,28-29,33,41-43H,38H2,1-9H3,(H,39,47)/b11-10+,14-13+,16-12-/t15-,17+,18+,19+,22-,28-,29+,33+,37-/s2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SMPJCQGFZSDIHE-VMSKJHGRNA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Sesquiterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Sesquiterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA023819 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
