Showing NP-Card for Pradimicin L (NP0022958)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:06:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:40:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022958 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Pradimicin L | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Pradimicin L is found in Actinomadura, Actinomadura verrucosospora and Actinomadura verrucosospora subsp. neohibisca subsp. nov.. Pradimicin L was first documented in 1993 (PMID: 8478257). Based on a literature review very few articles have been published on (2R)-2-({hydroxy[(10R,11S)-2,5,11,17-tetrahydroxy-10-{[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-(methylamino)-4-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-19-methoxy-7-methyl-15,22-dioxopentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]Docosa-1(14),2,4(9),5,7,12,16(21),17,19-nonaen-6-yl]methylidene}amino)propanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0022958 (Pradimicin L)
Mrv1652307042108123D
108114 0 0 0 0 999 V2000
5.6070 1.2799 4.8575 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6101 0.7399 3.5308 N 0 0 1 0 0 0 0 0 0 0 0 0
4.3873 0.0663 3.1843 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2660 1.0846 3.2256 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3268 0.7637 4.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5539 1.1110 2.0416 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9900 -0.1352 1.7034 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1764 0.0141 0.5869 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1782 -0.1183 0.9519 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9097 -1.1363 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2349 -2.3186 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7702 -3.3968 -0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0466 -4.6376 -0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0350 -3.3152 -1.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6659 -4.3987 -1.8853 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8617 -4.1720 -2.3381 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2293 -5.6824 -2.2043 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1723 -6.5500 -2.9880 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5782 -7.7495 -2.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4350 -7.0834 -4.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2323 -6.7697 -4.3406 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1462 -7.9266 -5.0060 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7664 -2.1057 -0.9985 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9857 -2.0536 -1.5183 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1945 -1.0547 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8786 0.2292 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1807 1.2491 0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8401 2.4398 0.7428 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1482 2.6200 0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8265 1.6043 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1944 0.3921 -0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9235 -0.5326 -1.1323 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2104 1.8223 -0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8989 0.9527 -1.1434 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8986 3.1079 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2256 3.3011 -0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8967 4.4760 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2319 4.6116 -0.6275 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9131 5.7974 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1912 5.4744 0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8661 5.3086 0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1326 6.3155 1.3264 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2202 4.1193 0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8329 3.8871 0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1854 4.7825 1.2842 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7573 1.2367 0.8495 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0768 2.0180 -0.1154 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0613 -1.1710 1.5776 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9015 -2.0955 2.6242 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3969 -0.4727 1.7699 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6910 0.4276 0.8154 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8217 0.3348 0.0845 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5603 1.5165 0.1292 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7385 1.4773 -0.5600 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9435 2.7878 -1.3107 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9744 3.8832 -0.4702 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8715 0.3148 -1.5001 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7508 0.7215 -2.5206 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5928 -0.0728 -2.1900 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4482 0.5256 -3.4281 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3760 0.2161 -1.3869 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8673 1.4601 -1.7472 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2171 2.3352 4.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6457 1.3496 5.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9072 0.7882 5.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9068 1.4354 2.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1760 -0.7136 3.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6712 2.1126 3.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4010 -0.2907 4.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5662 1.3644 5.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2697 0.9893 4.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3401 -0.3784 2.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2345 -0.3938 2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7843 -2.4482 0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3747 -5.5127 -0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2539 -4.8112 -1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0311 -4.4471 -0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3725 -6.1543 -2.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0854 -6.0052 -3.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2882 -7.4932 -1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6863 -8.3051 -1.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1142 -8.4279 -2.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8219 -8.8632 -5.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6097 -2.6026 -2.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3287 3.2611 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8554 -0.6013 -1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7670 2.5010 -1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0505 5.8178 0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8922 5.8724 -0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3456 6.7074 -0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7053 6.3834 0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6117 7.1835 1.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6397 1.8104 1.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2021 2.9839 0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0379 -1.7274 0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8030 -3.0063 2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1758 -1.2582 1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5174 -0.4877 0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5629 1.4061 0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9032 2.7789 -1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1389 2.9675 -2.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2505 4.5466 -0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3506 -0.5634 -1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6967 0.7015 -2.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6224 -1.1776 -2.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4097 -0.1758 -4.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5767 -0.5455 -1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7351 1.5730 -2.7181 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
4 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 2 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
14 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
30 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
37 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
27 46 1 0 0 0 0
46 47 1 0 0 0 0
7 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
54 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
50 3 1 0 0 0 0
61 52 1 0 0 0 0
46 9 1 0 0 0 0
25 10 1 0 0 0 0
31 26 1 0 0 0 0
43 35 1 0 0 0 0
44 29 1 0 0 0 0
1 63 1 0 0 0 0
1 64 1 0 0 0 0
1 65 1 0 0 0 0
2 66 1 0 0 0 0
3 67 1 1 0 0 0
4 68 1 1 0 0 0
5 69 1 0 0 0 0
5 70 1 0 0 0 0
5 71 1 0 0 0 0
7 72 1 1 0 0 0
9 73 1 1 0 0 0
11 74 1 0 0 0 0
13 75 1 0 0 0 0
13 76 1 0 0 0 0
13 77 1 0 0 0 0
17 78 1 0 0 0 0
18 79 1 6 0 0 0
19 80 1 0 0 0 0
19 81 1 0 0 0 0
19 82 1 0 0 0 0
22 83 1 0 0 0 0
24 84 1 0 0 0 0
28 85 1 0 0 0 0
32 86 1 0 0 0 0
36 87 1 0 0 0 0
39 88 1 0 0 0 0
39 89 1 0 0 0 0
39 90 1 0 0 0 0
40 91 1 0 0 0 0
42 92 1 0 0 0 0
46 93 1 1 0 0 0
47 94 1 0 0 0 0
48 95 1 6 0 0 0
49 96 1 0 0 0 0
50 97 1 1 0 0 0
52 98 1 1 0 0 0
54 99 1 1 0 0 0
55100 1 0 0 0 0
55101 1 0 0 0 0
56102 1 0 0 0 0
57103 1 1 0 0 0
58104 1 0 0 0 0
59105 1 6 0 0 0
60106 1 0 0 0 0
61107 1 1 0 0 0
62108 1 0 0 0 0
M END
3D MOL for NP0022958 (Pradimicin L)
RDKit 3D
108114 0 0 0 0 0 0 0 0999 V2000
5.6070 1.2799 4.8575 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6101 0.7399 3.5308 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3873 0.0663 3.1843 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2660 1.0846 3.2256 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3268 0.7637 4.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5539 1.1110 2.0416 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9900 -0.1352 1.7034 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1764 0.0141 0.5869 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1782 -0.1183 0.9519 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9097 -1.1363 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2349 -2.3186 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7702 -3.3968 -0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0466 -4.6376 -0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0350 -3.3152 -1.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6659 -4.3987 -1.8853 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8617 -4.1720 -2.3381 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2293 -5.6824 -2.2043 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1723 -6.5500 -2.9880 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5782 -7.7495 -2.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4350 -7.0834 -4.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2323 -6.7697 -4.3406 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1462 -7.9266 -5.0060 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7664 -2.1057 -0.9985 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9857 -2.0536 -1.5183 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1945 -1.0547 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8786 0.2292 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1807 1.2491 0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8401 2.4398 0.7428 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1482 2.6200 0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8265 1.6043 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1944 0.3921 -0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9235 -0.5326 -1.1323 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2104 1.8223 -0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8989 0.9527 -1.1434 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8986 3.1079 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2256 3.3011 -0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8967 4.4760 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2319 4.6116 -0.6275 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9131 5.7974 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1912 5.4744 0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8661 5.3086 0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1326 6.3155 1.3264 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2202 4.1193 0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8329 3.8871 0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1854 4.7825 1.2842 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7573 1.2367 0.8495 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0768 2.0180 -0.1154 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0613 -1.1710 1.5776 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9015 -2.0955 2.6242 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3969 -0.4727 1.7699 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6910 0.4276 0.8154 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8217 0.3348 0.0845 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5603 1.5165 0.1292 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7385 1.4773 -0.5600 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9435 2.7878 -1.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9744 3.8832 -0.4702 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8715 0.3148 -1.5001 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7508 0.7215 -2.5206 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5928 -0.0728 -2.1900 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4482 0.5256 -3.4281 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3760 0.2161 -1.3869 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8673 1.4601 -1.7472 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2171 2.3352 4.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6457 1.3496 5.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9072 0.7882 5.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9068 1.4354 2.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1760 -0.7136 3.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6712 2.1126 3.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4010 -0.2907 4.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5662 1.3644 5.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2697 0.9893 4.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3401 -0.3784 2.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2345 -0.3938 2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7843 -2.4482 0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3747 -5.5127 -0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2539 -4.8112 -1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0311 -4.4471 -0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3725 -6.1543 -2.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0854 -6.0052 -3.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2882 -7.4932 -1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6863 -8.3051 -1.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1142 -8.4279 -2.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8219 -8.8632 -5.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6097 -2.6026 -2.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3287 3.2611 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8554 -0.6013 -1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7670 2.5010 -1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0505 5.8178 0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8922 5.8724 -0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3456 6.7074 -0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7053 6.3834 0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6117 7.1835 1.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6397 1.8104 1.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2021 2.9839 0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0379 -1.7274 0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8030 -3.0063 2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1758 -1.2582 1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5174 -0.4877 0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5629 1.4061 0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9032 2.7789 -1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1389 2.9675 -2.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2505 4.5466 -0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3506 -0.5634 -1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6967 0.7015 -2.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6224 -1.1776 -2.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4097 -0.1758 -4.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5767 -0.5455 -1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7351 1.5730 -2.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 1 0
12 14 2 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
18 20 1 0
20 21 2 0
20 22 1 0
14 23 1 0
23 24 1 0
23 25 2 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
31 32 1 0
30 33 1 0
33 34 2 0
33 35 1 0
35 36 2 0
36 37 1 0
37 38 1 0
38 39 1 0
37 40 2 0
40 41 1 0
41 42 1 0
41 43 2 0
43 44 1 0
44 45 2 0
27 46 1 0
46 47 1 0
7 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
54 57 1 0
57 58 1 0
57 59 1 0
59 60 1 0
59 61 1 0
61 62 1 0
50 3 1 0
61 52 1 0
46 9 1 0
25 10 1 0
31 26 1 0
43 35 1 0
44 29 1 0
1 63 1 0
1 64 1 0
1 65 1 0
2 66 1 0
3 67 1 1
4 68 1 1
5 69 1 0
5 70 1 0
5 71 1 0
7 72 1 1
9 73 1 1
11 74 1 0
13 75 1 0
13 76 1 0
13 77 1 0
17 78 1 0
18 79 1 6
19 80 1 0
19 81 1 0
19 82 1 0
22 83 1 0
24 84 1 0
28 85 1 0
32 86 1 0
36 87 1 0
39 88 1 0
39 89 1 0
39 90 1 0
40 91 1 0
42 92 1 0
46 93 1 1
47 94 1 0
48 95 1 6
49 96 1 0
50 97 1 1
52 98 1 1
54 99 1 1
55100 1 0
55101 1 0
56102 1 0
57103 1 1
58104 1 0
59105 1 6
60106 1 0
61107 1 1
62108 1 0
M END
3D SDF for NP0022958 (Pradimicin L)
Mrv1652307042108123D
108114 0 0 0 0 999 V2000
5.6070 1.2799 4.8575 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6101 0.7399 3.5308 N 0 0 1 0 0 0 0 0 0 0 0 0
4.3873 0.0663 3.1843 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2660 1.0846 3.2256 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3268 0.7637 4.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5539 1.1110 2.0416 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9900 -0.1352 1.7034 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1764 0.0141 0.5869 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1782 -0.1183 0.9519 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9097 -1.1363 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2349 -2.3186 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7702 -3.3968 -0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0466 -4.6376 -0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0350 -3.3152 -1.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6659 -4.3987 -1.8853 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8617 -4.1720 -2.3381 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2293 -5.6824 -2.2043 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1723 -6.5500 -2.9880 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5782 -7.7495 -2.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4350 -7.0834 -4.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2323 -6.7697 -4.3406 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1462 -7.9266 -5.0060 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7664 -2.1057 -0.9985 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9857 -2.0536 -1.5183 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1945 -1.0547 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8786 0.2292 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1807 1.2491 0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8401 2.4398 0.7428 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1482 2.6200 0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8265 1.6043 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1944 0.3921 -0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9235 -0.5326 -1.1323 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2104 1.8223 -0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8989 0.9527 -1.1434 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8986 3.1079 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2256 3.3011 -0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8967 4.4760 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2319 4.6116 -0.6275 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9131 5.7974 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1912 5.4744 0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8661 5.3086 0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1326 6.3155 1.3264 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2202 4.1193 0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8329 3.8871 0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1854 4.7825 1.2842 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7573 1.2367 0.8495 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0768 2.0180 -0.1154 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0613 -1.1710 1.5776 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9015 -2.0955 2.6242 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3969 -0.4727 1.7699 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6910 0.4276 0.8154 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8217 0.3348 0.0845 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5603 1.5165 0.1292 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7385 1.4773 -0.5600 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9435 2.7878 -1.3107 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9744 3.8832 -0.4702 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8715 0.3148 -1.5001 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7508 0.7215 -2.5206 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5928 -0.0728 -2.1900 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4482 0.5256 -3.4281 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3760 0.2161 -1.3869 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8673 1.4601 -1.7472 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2171 2.3352 4.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6457 1.3496 5.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9072 0.7882 5.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9068 1.4354 2.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1760 -0.7136 3.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6712 2.1126 3.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4010 -0.2907 4.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5662 1.3644 5.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2697 0.9893 4.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3401 -0.3784 2.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2345 -0.3938 2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7843 -2.4482 0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3747 -5.5127 -0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2539 -4.8112 -1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0311 -4.4471 -0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3725 -6.1543 -2.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0854 -6.0052 -3.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2882 -7.4932 -1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6863 -8.3051 -1.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1142 -8.4279 -2.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8219 -8.8632 -5.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6097 -2.6026 -2.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3287 3.2611 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8554 -0.6013 -1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7670 2.5010 -1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0505 5.8178 0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8922 5.8724 -0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3456 6.7074 -0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7053 6.3834 0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6117 7.1835 1.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6397 1.8104 1.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2021 2.9839 0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0379 -1.7274 0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8030 -3.0063 2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1758 -1.2582 1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5174 -0.4877 0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5629 1.4061 0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9032 2.7789 -1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1389 2.9675 -2.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2505 4.5466 -0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3506 -0.5634 -1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6967 0.7015 -2.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6224 -1.1776 -2.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4097 -0.1758 -4.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5767 -0.5455 -1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7351 1.5730 -2.7181 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
4 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 2 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
14 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
30 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
37 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
27 46 1 0 0 0 0
46 47 1 0 0 0 0
7 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
54 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
50 3 1 0 0 0 0
61 52 1 0 0 0 0
46 9 1 0 0 0 0
25 10 1 0 0 0 0
31 26 1 0 0 0 0
43 35 1 0 0 0 0
44 29 1 0 0 0 0
1 63 1 0 0 0 0
1 64 1 0 0 0 0
1 65 1 0 0 0 0
2 66 1 0 0 0 0
3 67 1 1 0 0 0
4 68 1 1 0 0 0
5 69 1 0 0 0 0
5 70 1 0 0 0 0
5 71 1 0 0 0 0
7 72 1 1 0 0 0
9 73 1 1 0 0 0
11 74 1 0 0 0 0
13 75 1 0 0 0 0
13 76 1 0 0 0 0
13 77 1 0 0 0 0
17 78 1 0 0 0 0
18 79 1 6 0 0 0
19 80 1 0 0 0 0
19 81 1 0 0 0 0
19 82 1 0 0 0 0
22 83 1 0 0 0 0
24 84 1 0 0 0 0
28 85 1 0 0 0 0
32 86 1 0 0 0 0
36 87 1 0 0 0 0
39 88 1 0 0 0 0
39 89 1 0 0 0 0
39 90 1 0 0 0 0
40 91 1 0 0 0 0
42 92 1 0 0 0 0
46 93 1 1 0 0 0
47 94 1 0 0 0 0
48 95 1 6 0 0 0
49 96 1 0 0 0 0
50 97 1 1 0 0 0
52 98 1 1 0 0 0
54 99 1 1 0 0 0
55100 1 0 0 0 0
55101 1 0 0 0 0
56102 1 0 0 0 0
57103 1 1 0 0 0
58104 1 0 0 0 0
59105 1 6 0 0 0
60106 1 0 0 0 0
61107 1 1 0 0 0
62108 1 0 0 0 0
M END
> <DATABASE_ID>
NP0022958
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]([H])(N([H])C(=O)C1=C(C([H])=C2C(=C1O[H])C1=C(C([H])=C3C(=O)C4=C(O[H])C([H])=C(OC([H])([H])[H])C([H])=C4C(=O)C3=C1O[H])[C@]([H])(O[H])[C@]2([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(N([H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])O[H])[C@@]1([H])O[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C41H46N2O19/c1-11-6-18-24(31(50)21(11)38(55)43-12(2)39(56)57)23-16(9-17-25(32(23)51)28(47)15-7-14(58-5)8-19(45)22(15)27(17)46)29(48)36(18)61-41-35(54)37(26(42-4)13(3)59-41)62-40-34(53)33(52)30(49)20(10-44)60-40/h6-9,12-13,20,26,29-30,33-37,40-42,44-45,48-54H,10H2,1-5H3,(H,43,55)(H,56,57)/t12-,13+,20-,26+,29+,30+,33+,34+,35-,36-,37+,40+,41+/m1/s1
> <INCHI_KEY>
GHJAVLVTKGUJCU-DCPRIWAJSA-N
> <FORMULA>
C41H46N2O19
> <MOLECULAR_WEIGHT>
870.814
> <EXACT_MASS>
870.269477269
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
108
> <JCHEM_AVERAGE_POLARIZABILITY>
89.86271288943097
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-{[(10R,11S)-2,5,11,17-tetrahydroxy-10-{[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-(methylamino)-4-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-19-methoxy-7-methyl-15,22-dioxopentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1,3(12),4,6,8,13,16,18,20-nonaen-6-yl]formamido}propanoic acid
> <ALOGPS_LOGP>
0.53
> <JCHEM_LOGP>
-1.15063720841291
> <ALOGPS_LOGS>
-2.93
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.007284589322697
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7360597637652915
> <JCHEM_PKA_STRONGEST_BASIC>
8.996683758336568
> <JCHEM_POLAR_SURFACE_AREA>
340.79
> <JCHEM_REFRACTIVITY>
209.00609999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.02e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(10R,11S)-2,5,11,17-tetrahydroxy-10-{[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-(methylamino)-4-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-19-methoxy-7-methyl-15,22-dioxopentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1,3(12),4,6,8,13,16,18,20-nonaen-6-yl]formamido}propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022958 (Pradimicin L)
RDKit 3D
108114 0 0 0 0 0 0 0 0999 V2000
5.6070 1.2799 4.8575 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6101 0.7399 3.5308 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3873 0.0663 3.1843 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2660 1.0846 3.2256 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3268 0.7637 4.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5539 1.1110 2.0416 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9900 -0.1352 1.7034 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1764 0.0141 0.5869 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1782 -0.1183 0.9519 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9097 -1.1363 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2349 -2.3186 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7702 -3.3968 -0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0466 -4.6376 -0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0350 -3.3152 -1.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6659 -4.3987 -1.8853 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8617 -4.1720 -2.3381 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2293 -5.6824 -2.2043 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1723 -6.5500 -2.9880 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5782 -7.7495 -2.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4350 -7.0834 -4.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2323 -6.7697 -4.3406 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1462 -7.9266 -5.0060 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7664 -2.1057 -0.9985 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9857 -2.0536 -1.5183 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1945 -1.0547 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8786 0.2292 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1807 1.2491 0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8401 2.4398 0.7428 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1482 2.6200 0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8265 1.6043 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1944 0.3921 -0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9235 -0.5326 -1.1323 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2104 1.8223 -0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8989 0.9527 -1.1434 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8986 3.1079 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2256 3.3011 -0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8967 4.4760 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2319 4.6116 -0.6275 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9131 5.7974 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1912 5.4744 0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8661 5.3086 0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1326 6.3155 1.3264 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2202 4.1193 0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8329 3.8871 0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1854 4.7825 1.2842 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7573 1.2367 0.8495 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0768 2.0180 -0.1154 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0613 -1.1710 1.5776 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9015 -2.0955 2.6242 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3969 -0.4727 1.7699 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6910 0.4276 0.8154 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8217 0.3348 0.0845 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5603 1.5165 0.1292 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7385 1.4773 -0.5600 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9435 2.7878 -1.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9744 3.8832 -0.4702 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8715 0.3148 -1.5001 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7508 0.7215 -2.5206 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5928 -0.0728 -2.1900 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4482 0.5256 -3.4281 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3760 0.2161 -1.3869 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8673 1.4601 -1.7472 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2171 2.3352 4.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6457 1.3496 5.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9072 0.7882 5.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9068 1.4354 2.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1760 -0.7136 3.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6712 2.1126 3.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4010 -0.2907 4.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5662 1.3644 5.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2697 0.9893 4.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3401 -0.3784 2.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2345 -0.3938 2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7843 -2.4482 0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3747 -5.5127 -0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2539 -4.8112 -1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0311 -4.4471 -0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3725 -6.1543 -2.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0854 -6.0052 -3.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2882 -7.4932 -1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6863 -8.3051 -1.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1142 -8.4279 -2.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8219 -8.8632 -5.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6097 -2.6026 -2.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3287 3.2611 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8554 -0.6013 -1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7670 2.5010 -1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0505 5.8178 0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8922 5.8724 -0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3456 6.7074 -0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7053 6.3834 0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6117 7.1835 1.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6397 1.8104 1.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2021 2.9839 0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0379 -1.7274 0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8030 -3.0063 2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1758 -1.2582 1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5174 -0.4877 0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5629 1.4061 0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9032 2.7789 -1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1389 2.9675 -2.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2505 4.5466 -0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3506 -0.5634 -1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6967 0.7015 -2.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6224 -1.1776 -2.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4097 -0.1758 -4.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5767 -0.5455 -1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7351 1.5730 -2.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 1 0
12 14 2 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
18 20 1 0
20 21 2 0
20 22 1 0
14 23 1 0
23 24 1 0
23 25 2 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
31 32 1 0
30 33 1 0
33 34 2 0
33 35 1 0
35 36 2 0
36 37 1 0
37 38 1 0
38 39 1 0
37 40 2 0
40 41 1 0
41 42 1 0
41 43 2 0
43 44 1 0
44 45 2 0
27 46 1 0
46 47 1 0
7 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
54 57 1 0
57 58 1 0
57 59 1 0
59 60 1 0
59 61 1 0
61 62 1 0
50 3 1 0
61 52 1 0
46 9 1 0
25 10 1 0
31 26 1 0
43 35 1 0
44 29 1 0
1 63 1 0
1 64 1 0
1 65 1 0
2 66 1 0
3 67 1 1
4 68 1 1
5 69 1 0
5 70 1 0
5 71 1 0
7 72 1 1
9 73 1 1
11 74 1 0
13 75 1 0
13 76 1 0
13 77 1 0
17 78 1 0
18 79 1 6
19 80 1 0
19 81 1 0
19 82 1 0
22 83 1 0
24 84 1 0
28 85 1 0
32 86 1 0
36 87 1 0
39 88 1 0
39 89 1 0
39 90 1 0
40 91 1 0
42 92 1 0
46 93 1 1
47 94 1 0
48 95 1 6
49 96 1 0
50 97 1 1
52 98 1 1
54 99 1 1
55100 1 0
55101 1 0
56102 1 0
57103 1 1
58104 1 0
59105 1 6
60106 1 0
61107 1 1
62108 1 0
M END
PDB for NP0022958 (Pradimicin L)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 5.607 1.280 4.857 0.00 0.00 C+0 HETATM 2 N UNK 0 5.610 0.740 3.531 0.00 0.00 N+0 HETATM 3 C UNK 0 4.387 0.066 3.184 0.00 0.00 C+0 HETATM 4 C UNK 0 3.266 1.085 3.226 0.00 0.00 C+0 HETATM 5 C UNK 0 2.327 0.764 4.353 0.00 0.00 C+0 HETATM 6 O UNK 0 2.554 1.111 2.042 0.00 0.00 O+0 HETATM 7 C UNK 0 1.990 -0.135 1.703 0.00 0.00 C+0 HETATM 8 O UNK 0 1.176 0.014 0.587 0.00 0.00 O+0 HETATM 9 C UNK 0 -0.178 -0.118 0.952 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.910 -1.136 0.199 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.235 -2.319 0.022 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.770 -3.397 -0.642 0.00 0.00 C+0 HETATM 13 C UNK 0 0.047 -4.638 -0.771 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.035 -3.315 -1.162 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.666 -4.399 -1.885 0.00 0.00 C+0 HETATM 16 O UNK 0 -3.862 -4.172 -2.338 0.00 0.00 O+0 HETATM 17 N UNK 0 -2.229 -5.682 -2.204 0.00 0.00 N+0 HETATM 18 C UNK 0 -3.172 -6.550 -2.988 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.578 -7.750 -2.143 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.435 -7.083 -4.157 0.00 0.00 C+0 HETATM 21 O UNK 0 -1.232 -6.770 -4.341 0.00 0.00 O+0 HETATM 22 O UNK 0 -3.146 -7.927 -5.006 0.00 0.00 O+0 HETATM 23 C UNK 0 -2.766 -2.106 -0.999 0.00 0.00 C+0 HETATM 24 O UNK 0 -3.986 -2.054 -1.518 0.00 0.00 O+0 HETATM 25 C UNK 0 -2.195 -1.055 -0.328 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.879 0.229 -0.171 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.181 1.249 0.466 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.840 2.440 0.743 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.148 2.620 0.400 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.827 1.604 -0.232 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.194 0.392 -0.525 0.00 0.00 C+0 HETATM 32 O UNK 0 -4.923 -0.533 -1.132 0.00 0.00 O+0 HETATM 33 C UNK 0 -6.210 1.822 -0.570 0.00 0.00 C+0 HETATM 34 O UNK 0 -6.899 0.953 -1.143 0.00 0.00 O+0 HETATM 35 C UNK 0 -6.899 3.108 -0.250 0.00 0.00 C+0 HETATM 36 C UNK 0 -8.226 3.301 -0.570 0.00 0.00 C+0 HETATM 37 C UNK 0 -8.897 4.476 -0.281 0.00 0.00 C+0 HETATM 38 O UNK 0 -10.232 4.612 -0.628 0.00 0.00 O+0 HETATM 39 C UNK 0 -10.913 5.797 -0.333 0.00 0.00 C+0 HETATM 40 C UNK 0 -8.191 5.474 0.352 0.00 0.00 C+0 HETATM 41 C UNK 0 -6.866 5.309 0.683 0.00 0.00 C+0 HETATM 42 O UNK 0 -6.133 6.316 1.326 0.00 0.00 O+0 HETATM 43 C UNK 0 -6.220 4.119 0.380 0.00 0.00 C+0 HETATM 44 C UNK 0 -4.833 3.887 0.713 0.00 0.00 C+0 HETATM 45 O UNK 0 -4.185 4.782 1.284 0.00 0.00 O+0 HETATM 46 C UNK 0 -0.757 1.237 0.850 0.00 0.00 C+0 HETATM 47 O UNK 0 -0.077 2.018 -0.115 0.00 0.00 O+0 HETATM 48 C UNK 0 3.061 -1.171 1.578 0.00 0.00 C+0 HETATM 49 O UNK 0 2.902 -2.095 2.624 0.00 0.00 O+0 HETATM 50 C UNK 0 4.397 -0.473 1.770 0.00 0.00 C+0 HETATM 51 O UNK 0 4.691 0.428 0.815 0.00 0.00 O+0 HETATM 52 C UNK 0 5.822 0.335 0.085 0.00 0.00 C+0 HETATM 53 O UNK 0 6.560 1.517 0.129 0.00 0.00 O+0 HETATM 54 C UNK 0 7.739 1.477 -0.560 0.00 0.00 C+0 HETATM 55 C UNK 0 7.944 2.788 -1.311 0.00 0.00 C+0 HETATM 56 O UNK 0 7.974 3.883 -0.470 0.00 0.00 O+0 HETATM 57 C UNK 0 7.872 0.315 -1.500 0.00 0.00 C+0 HETATM 58 O UNK 0 8.751 0.722 -2.521 0.00 0.00 O+0 HETATM 59 C UNK 0 6.593 -0.073 -2.190 0.00 0.00 C+0 HETATM 60 O UNK 0 6.448 0.526 -3.428 0.00 0.00 O+0 HETATM 61 C UNK 0 5.376 0.216 -1.387 0.00 0.00 C+0 HETATM 62 O UNK 0 4.867 1.460 -1.747 0.00 0.00 O+0 HETATM 63 H UNK 0 5.217 2.335 4.755 0.00 0.00 H+0 HETATM 64 H UNK 0 6.646 1.350 5.225 0.00 0.00 H+0 HETATM 65 H UNK 0 4.907 0.788 5.542 0.00 0.00 H+0 HETATM 66 H UNK 0 5.907 1.435 2.807 0.00 0.00 H+0 HETATM 67 H UNK 0 4.176 -0.714 3.923 0.00 0.00 H+0 HETATM 68 H UNK 0 3.671 2.113 3.460 0.00 0.00 H+0 HETATM 69 H UNK 0 2.401 -0.291 4.613 0.00 0.00 H+0 HETATM 70 H UNK 0 2.566 1.364 5.274 0.00 0.00 H+0 HETATM 71 H UNK 0 1.270 0.989 4.085 0.00 0.00 H+0 HETATM 72 H UNK 0 1.340 -0.378 2.565 0.00 0.00 H+0 HETATM 73 H UNK 0 -0.235 -0.394 2.048 0.00 0.00 H+0 HETATM 74 H UNK 0 0.784 -2.448 0.417 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.375 -5.513 -0.272 0.00 0.00 H+0 HETATM 76 H UNK 0 0.254 -4.811 -1.828 0.00 0.00 H+0 HETATM 77 H UNK 0 1.031 -4.447 -0.225 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.373 -6.154 -2.000 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.085 -6.005 -3.228 0.00 0.00 H+0 HETATM 80 H UNK 0 -4.288 -7.493 -1.346 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.686 -8.305 -1.783 0.00 0.00 H+0 HETATM 82 H UNK 0 -4.114 -8.428 -2.854 0.00 0.00 H+0 HETATM 83 H UNK 0 -2.822 -8.863 -5.233 0.00 0.00 H+0 HETATM 84 H UNK 0 -4.610 -2.603 -2.026 0.00 0.00 H+0 HETATM 85 H UNK 0 -2.329 3.261 1.242 0.00 0.00 H+0 HETATM 86 H UNK 0 -5.855 -0.601 -1.457 0.00 0.00 H+0 HETATM 87 H UNK 0 -8.767 2.501 -1.071 0.00 0.00 H+0 HETATM 88 H UNK 0 -11.050 5.818 0.784 0.00 0.00 H+0 HETATM 89 H UNK 0 -11.892 5.872 -0.823 0.00 0.00 H+0 HETATM 90 H UNK 0 -10.346 6.707 -0.582 0.00 0.00 H+0 HETATM 91 H UNK 0 -8.705 6.383 0.577 0.00 0.00 H+0 HETATM 92 H UNK 0 -6.612 7.184 1.547 0.00 0.00 H+0 HETATM 93 H UNK 0 -0.640 1.810 1.813 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.202 2.984 0.056 0.00 0.00 H+0 HETATM 95 H UNK 0 3.038 -1.727 0.612 0.00 0.00 H+0 HETATM 96 H UNK 0 2.803 -3.006 2.292 0.00 0.00 H+0 HETATM 97 H UNK 0 5.176 -1.258 1.779 0.00 0.00 H+0 HETATM 98 H UNK 0 6.517 -0.488 0.333 0.00 0.00 H+0 HETATM 99 H UNK 0 8.563 1.406 0.178 0.00 0.00 H+0 HETATM 100 H UNK 0 8.903 2.779 -1.873 0.00 0.00 H+0 HETATM 101 H UNK 0 7.139 2.967 -2.050 0.00 0.00 H+0 HETATM 102 H UNK 0 7.250 4.547 -0.657 0.00 0.00 H+0 HETATM 103 H UNK 0 8.351 -0.563 -1.020 0.00 0.00 H+0 HETATM 104 H UNK 0 9.697 0.702 -2.229 0.00 0.00 H+0 HETATM 105 H UNK 0 6.622 -1.178 -2.348 0.00 0.00 H+0 HETATM 106 H UNK 0 6.410 -0.176 -4.121 0.00 0.00 H+0 HETATM 107 H UNK 0 4.577 -0.546 -1.491 0.00 0.00 H+0 HETATM 108 H UNK 0 4.735 1.573 -2.718 0.00 0.00 H+0 CONECT 1 2 63 64 65 CONECT 2 1 3 66 CONECT 3 2 4 50 67 CONECT 4 3 5 6 68 CONECT 5 4 69 70 71 CONECT 6 4 7 CONECT 7 6 8 48 72 CONECT 8 7 9 CONECT 9 8 10 46 73 CONECT 10 9 11 25 CONECT 11 10 12 74 CONECT 12 11 13 14 CONECT 13 12 75 76 77 CONECT 14 12 15 23 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 78 CONECT 18 17 19 20 79 CONECT 19 18 80 81 82 CONECT 20 18 21 22 CONECT 21 20 CONECT 22 20 83 CONECT 23 14 24 25 CONECT 24 23 84 CONECT 25 23 26 10 CONECT 26 25 27 31 CONECT 27 26 28 46 CONECT 28 27 29 85 CONECT 29 28 30 44 CONECT 30 29 31 33 CONECT 31 30 32 26 CONECT 32 31 86 CONECT 33 30 34 35 CONECT 34 33 CONECT 35 33 36 43 CONECT 36 35 37 87 CONECT 37 36 38 40 CONECT 38 37 39 CONECT 39 38 88 89 90 CONECT 40 37 41 91 CONECT 41 40 42 43 CONECT 42 41 92 CONECT 43 41 44 35 CONECT 44 43 45 29 CONECT 45 44 CONECT 46 27 47 9 93 CONECT 47 46 94 CONECT 48 7 49 50 95 CONECT 49 48 96 CONECT 50 48 51 3 97 CONECT 51 50 52 CONECT 52 51 53 61 98 CONECT 53 52 54 CONECT 54 53 55 57 99 CONECT 55 54 56 100 101 CONECT 56 55 102 CONECT 57 54 58 59 103 CONECT 58 57 104 CONECT 59 57 60 61 105 CONECT 60 59 106 CONECT 61 59 62 52 107 CONECT 62 61 108 CONECT 63 1 CONECT 64 1 CONECT 65 1 CONECT 66 2 CONECT 67 3 CONECT 68 4 CONECT 69 5 CONECT 70 5 CONECT 71 5 CONECT 72 7 CONECT 73 9 CONECT 74 11 CONECT 75 13 CONECT 76 13 CONECT 77 13 CONECT 78 17 CONECT 79 18 CONECT 80 19 CONECT 81 19 CONECT 82 19 CONECT 83 22 CONECT 84 24 CONECT 85 28 CONECT 86 32 CONECT 87 36 CONECT 88 39 CONECT 89 39 CONECT 90 39 CONECT 91 40 CONECT 92 42 CONECT 93 46 CONECT 94 47 CONECT 95 48 CONECT 96 49 CONECT 97 50 CONECT 98 52 CONECT 99 54 CONECT 100 55 CONECT 101 55 CONECT 102 56 CONECT 103 57 CONECT 104 58 CONECT 105 59 CONECT 106 60 CONECT 107 61 CONECT 108 62 MASTER 0 0 0 0 0 0 0 0 108 0 228 0 END SMILES for NP0022958 (Pradimicin L)[H]OC(=O)[C@]([H])(N([H])C(=O)C1=C(C([H])=C2C(=C1O[H])C1=C(C([H])=C3C(=O)C4=C(O[H])C([H])=C(OC([H])([H])[H])C([H])=C4C(=O)C3=C1O[H])[C@]([H])(O[H])[C@]2([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(N([H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])O[H])[C@@]1([H])O[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0022958 (Pradimicin L)InChI=1S/C41H46N2O19/c1-11-6-18-24(31(50)21(11)38(55)43-12(2)39(56)57)23-16(9-17-25(32(23)51)28(47)15-7-14(58-5)8-19(45)22(15)27(17)46)29(48)36(18)61-41-35(54)37(26(42-4)13(3)59-41)62-40-34(53)33(52)30(49)20(10-44)60-40/h6-9,12-13,20,26,29-30,33-37,40-42,44-45,48-54H,10H2,1-5H3,(H,43,55)(H,56,57)/t12-,13+,20-,26+,29+,30+,33+,34+,35-,36-,37+,40+,41+/m1/s1 3D Structure for NP0022958 (Pradimicin L) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C41H46N2O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 870.8140 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 870.26948 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-2-{[(10R,11S)-2,5,11,17-tetrahydroxy-10-{[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-(methylamino)-4-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-19-methoxy-7-methyl-15,22-dioxopentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1,3(12),4,6,8,13,16,18,20-nonaen-6-yl]formamido}propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-2-{[(10R,11S)-2,5,11,17-tetrahydroxy-10-{[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-(methylamino)-4-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-19-methoxy-7-methyl-15,22-dioxopentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1,3(12),4,6,8,13,16,18,20-nonaen-6-yl]formamido}propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CN[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@@H](O)C3=C(C(O)=C4C(=O)C5=CC(OC)=CC(O)=C5C(=O)C4=C3)C3=C(O)C(C(=O)N[C@H](C)C(O)=O)=C(C)C=C23)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C41H46N2O19/c1-11-6-18-24(31(50)21(11)38(55)43-12(2)39(56)57)23-16(9-17-25(32(23)51)28(47)15-7-14(58-5)8-19(45)22(15)27(17)46)29(48)36(18)61-41-35(54)37(26(42-4)13(3)59-41)62-40-34(53)33(52)30(49)20(10-44)60-40/h6-9,12-13,20,26,29-30,33-37,40-42,44-45,48-54H,10H2,1-5H3,(H,43,55)(H,56,57)/t12-,13+,20-,26+,29+,30+,33+,34+,35-,36-,37+,40+,41+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GHJAVLVTKGUJCU-DCPRIWAJSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA020615 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78442901 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588900 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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