Showing NP-Card for GE2270 C1 (NP0022370)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:33:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:38:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022370 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | GE2270 C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | GE2270 C1 is found in Planobispora rosea. Based on a literature review very few articles have been published on 1-[2-(2-{16,23,30,33-tetrahydroxy-35-[hydroxy(phenyl)methyl]-21-methyl-18-[(methyl-C-hydroxycarbonimidoyl)methyl]-25-(propan-2-yl)-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1²,⁵.1¹²,¹⁵.1¹⁹,²².1²⁶,²⁹.0⁶,¹¹]Tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,16,19(41),21,23,26(40),28,30,33,36(39)-heptadecaen-8-yl}-1,3-thiazol-4-yl)-4,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboximidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022370 (GE2270 C1)
Mrv1652307042108073D
135145 0 0 0 0 999 V2000
-2.4790 5.9561 4.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8067 4.8964 3.4129 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5521 3.8160 2.8548 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7973 3.8145 2.9973 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8454 2.7092 2.1141 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8961 1.7915 1.6230 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4528 0.6318 0.8914 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3776 0.4726 -0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1140 -0.4414 -1.0587 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5165 1.2664 -1.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0336 1.9715 -2.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6199 2.6570 -3.1946 S 0 0 0 0 0 0 0 0 0 0 0 0
0.5360 2.0049 -2.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2163 1.3202 -1.2756 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0035 2.1831 -2.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3888 3.5454 -2.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7251 3.8897 -2.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6740 2.9013 -1.9781 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1139 3.2113 -1.9964 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0865 2.3175 -2.0094 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3240 2.7003 -2.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4441 1.7067 -2.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3319 0.4409 -2.0891 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5709 -0.2721 -2.1417 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9222 -1.0865 -0.9842 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8345 -1.9731 -1.2081 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4053 -1.0289 0.3199 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7877 -1.9217 1.3784 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2837 -1.3441 2.6617 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0161 -0.6351 2.1865 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4476 -0.0790 0.8149 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0964 1.2292 1.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4982 1.3997 0.9600 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3658 2.1501 1.5800 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5575 0.8556 -2.3886 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7872 2.0065 -2.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5583 4.0564 -2.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9682 4.6812 -2.0182 S 0 0 0 0 0 0 0 0 0 0 0 0
4.2597 1.6547 -1.9677 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9485 1.2295 -1.9934 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7788 -0.2606 -1.9888 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6188 -1.1168 -2.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0493 -2.6528 -2.2956 S 0 0 0 0 0 0 0 0 0 0 0 0
1.7765 -2.1494 -1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8843 -0.8652 -1.2515 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8503 -3.0265 -0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3087 -3.9022 0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1266 -4.6784 1.0612 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.2144 -3.8884 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4449 -3.0758 -0.6411 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6765 -3.9556 -0.2834 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9275 -4.7563 -1.5489 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3046 -4.7929 -1.7577 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3511 -6.1232 -1.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9830 -7.1319 -0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4796 -8.4112 -0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2907 -8.7452 -1.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6484 -7.7510 -2.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1659 -6.4820 -2.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3387 -4.6486 0.7906 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7113 -4.4384 1.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4074 -5.4159 1.4382 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3005 -3.1057 0.7864 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7043 -2.2020 1.7658 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3999 -1.6064 2.8395 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7866 -1.6018 3.9687 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7506 -1.0054 2.7483 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7537 -1.1711 3.6863 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0112 -0.2328 3.0119 S 0 0 0 0 0 0 0 0 0 0 0 0
-8.1885 0.3111 1.5856 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0207 -0.2597 1.7257 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5616 1.1834 0.4433 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7776 2.5855 0.9232 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9188 2.4977 1.9531 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3463 3.4260 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6713 1.0216 -0.6487 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8079 1.9606 -1.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9899 2.2428 -2.4981 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6835 2.6814 -0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8658 2.0253 0.1767 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8511 2.6056 0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9966 4.2128 0.2292 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.4144 4.0290 -0.7525 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1040 5.0809 -1.5501 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8035 6.4004 4.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4742 5.7068 4.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6374 6.8075 3.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7724 4.9385 3.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1410 2.2132 2.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3495 3.1913 1.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5094 1.4536 2.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1571 -0.2235 1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0829 2.0679 -2.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6750 4.3532 -2.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0541 4.9319 -2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5273 -0.9285 -3.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3026 -2.9245 1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8932 -2.0575 1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0165 -0.6166 3.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0385 -2.0783 3.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1965 -1.3687 2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7864 0.1635 2.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5798 0.0149 0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1829 0.6308 1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9166 2.2826 0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7842 0.8867 -3.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4303 0.7148 -1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5365 4.5691 -2.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4347 -0.8516 -3.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3487 -4.0565 0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0620 -2.9615 -0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4364 -4.2296 -2.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6254 -5.7200 -1.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9157 -6.9488 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9815 -9.1935 -0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9383 -9.7619 -1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2846 -8.0206 -2.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6166 -5.7424 -2.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7661 -5.2967 1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1513 -2.7014 -0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3939 -3.2055 0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6792 -2.0235 1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7376 -1.7574 4.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6093 0.8423 0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9410 3.0640 1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6168 1.6602 1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5571 3.4023 1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5605 2.2521 2.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6071 3.8015 -0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8318 4.2995 0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1737 2.8585 -0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6819 0.0418 -1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3440 5.8670 -1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9701 5.5219 -1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3833 4.6348 -2.5451 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 2 0 0 0 0
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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 2 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 2 0 0 0 0
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17 18 2 0 0 0 0
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21 22 1 0 0 0 0
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27 28 1 0 0 0 0
28 29 1 0 0 0 0
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30 31 1 0 0 0 0
31 32 1 0 0 0 0
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32 34 2 0 0 0 0
24 35 1 0 0 0 0
35 36 1 0 0 0 0
21 37 2 0 0 0 0
37 38 1 0 0 0 0
18 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
51 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 2 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
72 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
77 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
81 82 1 0 0 0 0
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83 84 1 0 0 0 0
81 6 1 0 0 0 0
14 10 1 0 0 0 0
40 15 1 0 0 0 0
45 41 1 0 0 0 0
50 46 1 0 0 0 0
59 54 1 0 0 0 0
71 67 1 0 0 0 0
83 79 2 0 0 0 0
38 19 1 0 0 0 0
36 22 1 0 0 0 0
31 27 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
2 88 1 0 0 0 0
5 89 1 0 0 0 0
5 90 1 0 0 0 0
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11 93 1 0 0 0 0
16 94 1 0 0 0 0
17 95 1 0 0 0 0
24 96 1 6 0 0 0
28 97 1 0 0 0 0
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30101 1 0 0 0 0
30102 1 0 0 0 0
31103 1 6 0 0 0
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72124 1 6 0 0 0
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84133 1 0 0 0 0
84134 1 0 0 0 0
84135 1 0 0 0 0
M END
3D MOL for NP0022370 (GE2270 C1)
RDKit 3D
135145 0 0 0 0 0 0 0 0999 V2000
-2.4790 5.9561 4.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8067 4.8964 3.4129 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5521 3.8160 2.8548 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7973 3.8145 2.9973 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8454 2.7092 2.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8961 1.7915 1.6230 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4528 0.6318 0.8914 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3776 0.4726 -0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1140 -0.4414 -1.0587 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5165 1.2664 -1.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0336 1.9715 -2.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6199 2.6570 -3.1946 S 0 0 0 0 0 0 0 0 0 0 0 0
0.5360 2.0049 -2.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2163 1.3202 -1.2756 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0035 2.1831 -2.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3888 3.5454 -2.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7251 3.8897 -2.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6740 2.9013 -1.9781 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1139 3.2113 -1.9964 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0865 2.3175 -2.0094 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3240 2.7003 -2.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4441 1.7067 -2.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3319 0.4409 -2.0891 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5709 -0.2721 -2.1417 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9222 -1.0865 -0.9842 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8345 -1.9731 -1.2081 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4053 -1.0289 0.3199 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7877 -1.9217 1.3784 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2837 -1.3441 2.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0161 -0.6351 2.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4476 -0.0790 0.8149 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0964 1.2292 1.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4982 1.3997 0.9600 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3658 2.1501 1.5800 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5575 0.8556 -2.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7872 2.0065 -2.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5583 4.0564 -2.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9682 4.6812 -2.0182 S 0 0 0 0 0 0 0 0 0 0 0 0
4.2597 1.6547 -1.9677 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9485 1.2295 -1.9934 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7788 -0.2606 -1.9888 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6188 -1.1168 -2.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0493 -2.6528 -2.2956 S 0 0 0 0 0 0 0 0 0 0 0 0
1.7765 -2.1494 -1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8843 -0.8652 -1.2515 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8503 -3.0265 -0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3087 -3.9022 0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1266 -4.6784 1.0612 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.2144 -3.8884 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4449 -3.0758 -0.6411 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6765 -3.9556 -0.2834 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9275 -4.7563 -1.5489 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3046 -4.7929 -1.7577 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3511 -6.1232 -1.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9830 -7.1319 -0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4796 -8.4112 -0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2907 -8.7452 -1.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6484 -7.7510 -2.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1659 -6.4820 -2.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3387 -4.6486 0.7906 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7113 -4.4384 1.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4074 -5.4159 1.4382 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3005 -3.1057 0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7043 -2.2020 1.7658 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3999 -1.6064 2.8395 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7866 -1.6018 3.9687 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7506 -1.0054 2.7483 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7537 -1.1711 3.6863 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0112 -0.2328 3.0119 S 0 0 0 0 0 0 0 0 0 0 0 0
-8.1885 0.3111 1.5856 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0207 -0.2597 1.7257 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5616 1.1834 0.4433 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7776 2.5855 0.9232 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9188 2.4977 1.9531 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0022370 (GE2270 C1)
Mrv1652307042108073D
135145 0 0 0 0 999 V2000
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M END
> <DATABASE_ID>
NP0022370
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])(C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]1([H])N([H])C(=O)C([H])([H])N([H])C(=O)C2=C([H])SC(=N2)[C@]([H])(N([H])C(=O)C2=C(SC(=N2)[C@@]([H])(N([H])C(=O)C2=C([H])SC(=N2)C2=C([H])C([H])=C(N=C2C2=C([H])SC(=N2)C2=C([H])SC1=N2)C1=NC(=C([H])S1)C1=N[C@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])[H])C([H])([H])O1)C([H])([H])C(=O)N([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C54H51N15O9S6/c1-23(2)38-52-63-31(19-82-52)44(74)57-16-37(71)66-41(42(72)25-9-6-5-7-10-25)53-65-34(22-83-53)50-61-30(18-80-50)40-26(48-62-32(20-79-48)45(75)59-28(15-36(70)56-4)51-68-39(24(3)84-51)46(76)67-38)12-13-27(58-40)49-64-33(21-81-49)47-60-29(17-78-47)54(77)69-14-8-11-35(69)43(55)73/h5-7,9-10,12-13,18-23,28-29,35,38,41-42,72H,8,11,14-17H2,1-4H3,(H2,55,73)(H,56,70)(H,57,74)(H,59,75)(H,66,71)(H,67,76)/t28-,29-,35-,38+,41+,42+/m0/s1
> <INCHI_KEY>
OXJLNUWTKYJDKK-UHFFFAOYSA-N
> <FORMULA>
C54H51N15O9S6
> <MOLECULAR_WEIGHT>
1246.46
> <EXACT_MASS>
1245.231845326
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
135
> <JCHEM_AVERAGE_POLARIZABILITY>
126.38047993974227
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-1-[(4S)-2-{2-[(18S,25R,35R)-35-[(R)-hydroxy(phenyl)methyl]-21-methyl-18-[(methylcarbamoyl)methyl]-16,23,30,33-tetraoxo-25-(propan-2-yl)-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1^{2,5}.1^{12,15}.1^{19,22}.1^{26,29}.0^{6,11}]tritetraconta-1(38),2(43),4,6,8,10,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl}-4,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide
> <ALOGPS_LOGP>
3.98
> <JCHEM_LOGP>
4.260274534666666
> <ALOGPS_LOGS>
-4.93
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.42426213365908
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.941968277716338
> <JCHEM_PKA_STRONGEST_BASIC>
0.3033056623530319
> <JCHEM_POLAR_SURFACE_AREA>
340.9499999999998
> <JCHEM_REFRACTIVITY>
339.13809999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.46e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(4S)-2-{2-[(18S,25R,35R)-35-[(R)-hydroxy(phenyl)methyl]-25-isopropyl-21-methyl-18-[(methylcarbamoyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1^{2,5}.1^{12,15}.1^{19,22}.1^{26,29}.0^{6,11}]tritetraconta-1(38),2(43),4,6,8,10,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl}-4,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022370 (GE2270 C1)
RDKit 3D
135145 0 0 0 0 0 0 0 0999 V2000
-2.4790 5.9561 4.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8067 4.8964 3.4129 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5521 3.8160 2.8548 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7973 3.8145 2.9973 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8454 2.7092 2.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8961 1.7915 1.6230 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4528 0.6318 0.8914 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3776 0.4726 -0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1140 -0.4414 -1.0587 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5165 1.2664 -1.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0336 1.9715 -2.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6199 2.6570 -3.1946 S 0 0 0 0 0 0 0 0 0 0 0 0
0.5360 2.0049 -2.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2163 1.3202 -1.2756 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0035 2.1831 -2.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3888 3.5454 -2.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7251 3.8897 -2.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6740 2.9013 -1.9781 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1139 3.2113 -1.9964 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0865 2.3175 -2.0094 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3240 2.7003 -2.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4441 1.7067 -2.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3319 0.4409 -2.0891 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5709 -0.2721 -2.1417 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9222 -1.0865 -0.9842 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8345 -1.9731 -1.2081 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4053 -1.0289 0.3199 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7877 -1.9217 1.3784 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2837 -1.3441 2.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0161 -0.6351 2.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4476 -0.0790 0.8149 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0964 1.2292 1.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4982 1.3997 0.9600 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3658 2.1501 1.5800 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5575 0.8556 -2.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7872 2.0065 -2.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5583 4.0564 -2.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9682 4.6812 -2.0182 S 0 0 0 0 0 0 0 0 0 0 0 0
4.2597 1.6547 -1.9677 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9485 1.2295 -1.9934 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7788 -0.2606 -1.9888 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6188 -1.1168 -2.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0493 -2.6528 -2.2956 S 0 0 0 0 0 0 0 0 0 0 0 0
1.7765 -2.1494 -1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8843 -0.8652 -1.2515 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8503 -3.0265 -0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3087 -3.9022 0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6765 -3.9556 -0.2834 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9275 -4.7563 -1.5489 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3046 -4.7929 -1.7577 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3511 -6.1232 -1.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9830 -7.1319 -0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3387 -4.6486 0.7906 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7113 -4.4384 1.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4074 -5.4159 1.4382 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3005 -3.1057 0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7043 -2.2020 1.7658 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3999 -1.6064 2.8395 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7866 -1.6018 3.9687 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7506 -1.0054 2.7483 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7537 -1.1711 3.6863 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0112 -0.2328 3.0119 S 0 0 0 0 0 0 0 0 0 0 0 0
-8.1885 0.3111 1.5856 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0207 -0.2597 1.7257 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5616 1.1834 0.4433 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7776 2.5855 0.9232 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9188 2.4977 1.9531 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3463 3.4260 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6713 1.0216 -0.6487 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8079 1.9606 -1.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9899 2.2428 -2.4981 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6835 2.6814 -0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8658 2.0253 0.1767 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8511 2.6056 0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9966 4.2128 0.2292 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.4144 4.0290 -0.7525 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1040 5.0809 -1.5501 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8035 6.4004 4.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4742 5.7068 4.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6374 6.8075 3.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7724 4.9385 3.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1410 2.2132 2.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3495 3.1913 1.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5094 1.4536 2.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1571 -0.2235 1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0829 2.0679 -2.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6750 4.3532 -2.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0541 4.9319 -2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5273 -0.9285 -3.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3026 -2.9245 1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8932 -2.0575 1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0165 -0.6166 3.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0385 -2.0783 3.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1965 -1.3687 2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7864 0.1635 2.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5798 0.0149 0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1829 0.6308 1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9166 2.2826 0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7842 0.8867 -3.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4303 0.7148 -1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5365 4.5691 -2.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4347 -0.8516 -3.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3487 -4.0565 0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0620 -2.9615 -0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4364 -4.2296 -2.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.3939 -3.2055 0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.7376 -1.7574 4.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6093 0.8423 0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9410 3.0640 1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6168 1.6602 1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5571 3.4023 1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5605 2.2521 2.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6071 3.8015 -0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8318 4.2995 0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1737 2.8585 -0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6819 0.0418 -1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3440 5.8670 -1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9701 5.5219 -1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3833 4.6348 -2.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 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 2 0
11 12 1 0
12 13 1 0
13 14 2 0
13 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
32 34 2 0
24 35 1 0
35 36 1 0
21 37 2 0
37 38 1 0
18 39 1 0
39 40 2 0
40 41 1 0
41 42 2 0
42 43 1 0
43 44 1 0
44 45 2 0
44 46 1 0
46 47 2 0
47 48 1 0
48 49 1 0
49 50 2 0
49 51 1 0
51 52 1 0
52 53 1 0
52 54 1 0
54 55 2 0
55 56 1 0
56 57 2 0
57 58 1 0
58 59 2 0
51 60 1 0
60 61 1 0
61 62 2 0
61 63 1 0
63 64 1 0
64 65 1 0
65 66 2 0
65 67 1 0
67 68 2 0
68 69 1 0
69 70 1 0
70 71 2 0
70 72 1 0
72 73 1 0
73 74 1 0
73 75 1 0
72 76 1 0
76 77 1 0
77 78 2 0
77 79 1 0
79 80 1 0
80 81 2 0
81 82 1 0
82 83 1 0
83 84 1 0
81 6 1 0
14 10 1 0
40 15 1 0
45 41 1 0
50 46 1 0
59 54 1 0
71 67 1 0
83 79 2 0
38 19 1 0
36 22 1 0
31 27 1 0
1 85 1 0
1 86 1 0
1 87 1 0
2 88 1 0
5 89 1 0
5 90 1 0
6 91 1 1
7 92 1 0
11 93 1 0
16 94 1 0
17 95 1 0
24 96 1 6
28 97 1 0
28 98 1 0
29 99 1 0
29100 1 0
30101 1 0
30102 1 0
31103 1 6
33104 1 0
33105 1 0
35106 1 0
35107 1 0
37108 1 0
42109 1 0
47110 1 0
51111 1 6
52112 1 6
53113 1 0
55114 1 0
56115 1 0
57116 1 0
58117 1 0
59118 1 0
60119 1 0
63120 1 0
63121 1 0
64122 1 0
68123 1 0
72124 1 6
73125 1 1
74126 1 0
74127 1 0
74128 1 0
75129 1 0
75130 1 0
75131 1 0
76132 1 0
84133 1 0
84134 1 0
84135 1 0
M END
PDB for NP0022370 (GE2270 C1)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 -2.479 5.956 4.119 0.00 0.00 C+0 HETATM 2 N UNK 0 -1.807 4.896 3.413 0.00 0.00 N+0 HETATM 3 C UNK 0 -2.552 3.816 2.855 0.00 0.00 C+0 HETATM 4 O UNK 0 -3.797 3.814 2.997 0.00 0.00 O+0 HETATM 5 C UNK 0 -1.845 2.709 2.114 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.896 1.792 1.623 0.00 0.00 C+0 HETATM 7 N UNK 0 -2.453 0.632 0.891 0.00 0.00 N+0 HETATM 8 C UNK 0 -2.378 0.473 -0.510 0.00 0.00 C+0 HETATM 9 O UNK 0 -3.114 -0.441 -1.059 0.00 0.00 O+0 HETATM 10 C UNK 0 -1.517 1.266 -1.445 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.034 1.972 -2.516 0.00 0.00 C+0 HETATM 12 S UNK 0 -0.620 2.657 -3.195 0.00 0.00 S+0 HETATM 13 C UNK 0 0.536 2.005 -2.077 0.00 0.00 C+0 HETATM 14 N UNK 0 -0.216 1.320 -1.276 0.00 0.00 N+0 HETATM 15 C UNK 0 2.003 2.183 -2.032 0.00 0.00 C+0 HETATM 16 C UNK 0 2.389 3.545 -2.046 0.00 0.00 C+0 HETATM 17 C UNK 0 3.725 3.890 -2.017 0.00 0.00 C+0 HETATM 18 C UNK 0 4.674 2.901 -1.978 0.00 0.00 C+0 HETATM 19 C UNK 0 6.114 3.211 -1.996 0.00 0.00 C+0 HETATM 20 N UNK 0 7.087 2.317 -2.009 0.00 0.00 N+0 HETATM 21 C UNK 0 8.324 2.700 -2.034 0.00 0.00 C+0 HETATM 22 C UNK 0 9.444 1.707 -2.080 0.00 0.00 C+0 HETATM 23 N UNK 0 9.332 0.441 -2.089 0.00 0.00 N+0 HETATM 24 C UNK 0 10.571 -0.272 -2.142 0.00 0.00 C+0 HETATM 25 C UNK 0 10.922 -1.087 -0.984 0.00 0.00 C+0 HETATM 26 O UNK 0 11.835 -1.973 -1.208 0.00 0.00 O+0 HETATM 27 N UNK 0 10.405 -1.029 0.320 0.00 0.00 N+0 HETATM 28 C UNK 0 10.788 -1.922 1.378 0.00 0.00 C+0 HETATM 29 C UNK 0 10.284 -1.344 2.662 0.00 0.00 C+0 HETATM 30 C UNK 0 9.016 -0.635 2.187 0.00 0.00 C+0 HETATM 31 C UNK 0 9.448 -0.079 0.815 0.00 0.00 C+0 HETATM 32 C UNK 0 10.096 1.229 1.144 0.00 0.00 C+0 HETATM 33 N UNK 0 11.498 1.400 0.960 0.00 0.00 N+0 HETATM 34 O UNK 0 9.366 2.150 1.580 0.00 0.00 O+0 HETATM 35 C UNK 0 11.557 0.856 -2.389 0.00 0.00 C+0 HETATM 36 O UNK 0 10.787 2.006 -2.120 0.00 0.00 O+0 HETATM 37 C UNK 0 8.558 4.056 -2.045 0.00 0.00 C+0 HETATM 38 S UNK 0 6.968 4.681 -2.018 0.00 0.00 S+0 HETATM 39 N UNK 0 4.260 1.655 -1.968 0.00 0.00 N+0 HETATM 40 C UNK 0 2.949 1.230 -1.993 0.00 0.00 C+0 HETATM 41 C UNK 0 2.779 -0.261 -1.989 0.00 0.00 C+0 HETATM 42 C UNK 0 3.619 -1.117 -2.730 0.00 0.00 C+0 HETATM 43 S UNK 0 3.049 -2.653 -2.296 0.00 0.00 S+0 HETATM 44 C UNK 0 1.777 -2.149 -1.199 0.00 0.00 C+0 HETATM 45 N UNK 0 1.884 -0.865 -1.252 0.00 0.00 N+0 HETATM 46 C UNK 0 0.850 -3.026 -0.411 0.00 0.00 C+0 HETATM 47 C UNK 0 1.309 -3.902 0.580 0.00 0.00 C+0 HETATM 48 S UNK 0 -0.127 -4.678 1.061 0.00 0.00 S+0 HETATM 49 C UNK 0 -1.214 -3.888 0.018 0.00 0.00 C+0 HETATM 50 N UNK 0 -0.445 -3.076 -0.641 0.00 0.00 N+0 HETATM 51 C UNK 0 -2.676 -3.956 -0.283 0.00 0.00 C+0 HETATM 52 C UNK 0 -2.928 -4.756 -1.549 0.00 0.00 C+0 HETATM 53 O UNK 0 -4.305 -4.793 -1.758 0.00 0.00 O+0 HETATM 54 C UNK 0 -2.351 -6.123 -1.493 0.00 0.00 C+0 HETATM 55 C UNK 0 -2.983 -7.132 -0.796 0.00 0.00 C+0 HETATM 56 C UNK 0 -2.480 -8.411 -0.726 0.00 0.00 C+0 HETATM 57 C UNK 0 -1.291 -8.745 -1.367 0.00 0.00 C+0 HETATM 58 C UNK 0 -0.648 -7.751 -2.066 0.00 0.00 C+0 HETATM 59 C UNK 0 -1.166 -6.482 -2.125 0.00 0.00 C+0 HETATM 60 N UNK 0 -3.339 -4.649 0.791 0.00 0.00 N+0 HETATM 61 C UNK 0 -4.711 -4.438 1.024 0.00 0.00 C+0 HETATM 62 O UNK 0 -5.407 -5.416 1.438 0.00 0.00 O+0 HETATM 63 C UNK 0 -5.301 -3.106 0.786 0.00 0.00 C+0 HETATM 64 N UNK 0 -4.704 -2.202 1.766 0.00 0.00 N+0 HETATM 65 C UNK 0 -5.400 -1.606 2.840 0.00 0.00 C+0 HETATM 66 O UNK 0 -4.787 -1.602 3.969 0.00 0.00 O+0 HETATM 67 C UNK 0 -6.751 -1.005 2.748 0.00 0.00 C+0 HETATM 68 C UNK 0 -7.754 -1.171 3.686 0.00 0.00 C+0 HETATM 69 S UNK 0 -9.011 -0.233 3.012 0.00 0.00 S+0 HETATM 70 C UNK 0 -8.188 0.311 1.586 0.00 0.00 C+0 HETATM 71 N UNK 0 -7.021 -0.260 1.726 0.00 0.00 N+0 HETATM 72 C UNK 0 -8.562 1.183 0.443 0.00 0.00 C+0 HETATM 73 C UNK 0 -8.778 2.586 0.923 0.00 0.00 C+0 HETATM 74 C UNK 0 -9.919 2.498 1.953 0.00 0.00 C+0 HETATM 75 C UNK 0 -9.346 3.426 -0.208 0.00 0.00 C+0 HETATM 76 N UNK 0 -7.671 1.022 -0.649 0.00 0.00 N+0 HETATM 77 C UNK 0 -6.808 1.961 -1.249 0.00 0.00 C+0 HETATM 78 O UNK 0 -6.990 2.243 -2.498 0.00 0.00 O+0 HETATM 79 C UNK 0 -5.684 2.681 -0.591 0.00 0.00 C+0 HETATM 80 N UNK 0 -4.866 2.025 0.177 0.00 0.00 N+0 HETATM 81 C UNK 0 -3.851 2.606 0.758 0.00 0.00 C+0 HETATM 82 S UNK 0 -3.997 4.213 0.229 0.00 0.00 S+0 HETATM 83 C UNK 0 -5.414 4.029 -0.753 0.00 0.00 C+0 HETATM 84 C UNK 0 -6.104 5.081 -1.550 0.00 0.00 C+0 HETATM 85 H UNK 0 -1.804 6.400 4.905 0.00 0.00 H+0 HETATM 86 H UNK 0 -3.474 5.707 4.502 0.00 0.00 H+0 HETATM 87 H UNK 0 -2.637 6.808 3.401 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.772 4.939 3.320 0.00 0.00 H+0 HETATM 89 H UNK 0 -1.141 2.213 2.786 0.00 0.00 H+0 HETATM 90 H UNK 0 -1.349 3.191 1.229 0.00 0.00 H+0 HETATM 91 H UNK 0 -3.509 1.454 2.459 0.00 0.00 H+0 HETATM 92 H UNK 0 -2.157 -0.224 1.472 0.00 0.00 H+0 HETATM 93 H UNK 0 -3.083 2.068 -2.866 0.00 0.00 H+0 HETATM 94 H UNK 0 1.675 4.353 -2.098 0.00 0.00 H+0 HETATM 95 H UNK 0 4.054 4.932 -2.023 0.00 0.00 H+0 HETATM 96 H UNK 0 10.527 -0.929 -3.053 0.00 0.00 H+0 HETATM 97 H UNK 0 10.303 -2.925 1.274 0.00 0.00 H+0 HETATM 98 H UNK 0 11.893 -2.058 1.444 0.00 0.00 H+0 HETATM 99 H UNK 0 11.017 -0.617 3.097 0.00 0.00 H+0 HETATM 100 H UNK 0 10.039 -2.078 3.435 0.00 0.00 H+0 HETATM 101 H UNK 0 8.197 -1.369 2.087 0.00 0.00 H+0 HETATM 102 H UNK 0 8.786 0.164 2.889 0.00 0.00 H+0 HETATM 103 H UNK 0 8.580 0.015 0.159 0.00 0.00 H+0 HETATM 104 H UNK 0 12.183 0.631 1.177 0.00 0.00 H+0 HETATM 105 H UNK 0 11.917 2.283 0.606 0.00 0.00 H+0 HETATM 106 H UNK 0 11.784 0.887 -3.485 0.00 0.00 H+0 HETATM 107 H UNK 0 12.430 0.715 -1.755 0.00 0.00 H+0 HETATM 108 H UNK 0 9.537 4.569 -2.064 0.00 0.00 H+0 HETATM 109 H UNK 0 4.435 -0.852 -3.411 0.00 0.00 H+0 HETATM 110 H UNK 0 2.349 -4.056 0.943 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.062 -2.962 -0.468 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.436 -4.230 -2.375 0.00 0.00 H+0 HETATM 113 H UNK 0 -4.625 -5.720 -1.812 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.916 -6.949 -0.271 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.982 -9.194 -0.177 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.938 -9.762 -1.282 0.00 0.00 H+0 HETATM 117 H UNK 0 0.285 -8.021 -2.566 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.617 -5.742 -2.689 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.766 -5.297 1.374 0.00 0.00 H+0 HETATM 120 H UNK 0 -5.151 -2.701 -0.214 0.00 0.00 H+0 HETATM 121 H UNK 0 -6.394 -3.205 0.944 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.679 -2.023 1.622 0.00 0.00 H+0 HETATM 123 H UNK 0 -7.738 -1.757 4.628 0.00 0.00 H+0 HETATM 124 H UNK 0 -9.609 0.842 0.120 0.00 0.00 H+0 HETATM 125 H UNK 0 -7.941 3.064 1.419 0.00 0.00 H+0 HETATM 126 H UNK 0 -10.617 1.660 1.654 0.00 0.00 H+0 HETATM 127 H UNK 0 -10.557 3.402 1.907 0.00 0.00 H+0 HETATM 128 H UNK 0 -9.560 2.252 2.951 0.00 0.00 H+0 HETATM 129 H UNK 0 -8.607 3.801 -0.905 0.00 0.00 H+0 HETATM 130 H UNK 0 -9.832 4.300 0.268 0.00 0.00 H+0 HETATM 131 H UNK 0 -10.174 2.858 -0.692 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.682 0.042 -1.089 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.344 5.867 -1.803 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.970 5.522 -1.042 0.00 0.00 H+0 HETATM 135 H UNK 0 -6.383 4.635 -2.545 0.00 0.00 H+0 CONECT 1 2 85 86 87 CONECT 2 1 3 88 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 89 90 CONECT 6 5 7 81 91 CONECT 7 6 8 92 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 14 CONECT 11 10 12 93 CONECT 12 11 13 CONECT 13 12 14 15 CONECT 14 13 10 CONECT 15 13 16 40 CONECT 16 15 17 94 CONECT 17 16 18 95 CONECT 18 17 19 39 CONECT 19 18 20 38 CONECT 20 19 21 CONECT 21 20 22 37 CONECT 22 21 23 36 CONECT 23 22 24 CONECT 24 23 25 35 96 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 31 CONECT 28 27 29 97 98 CONECT 29 28 30 99 100 CONECT 30 29 31 101 102 CONECT 31 30 32 27 103 CONECT 32 31 33 34 CONECT 33 32 104 105 CONECT 34 32 CONECT 35 24 36 106 107 CONECT 36 35 22 CONECT 37 21 38 108 CONECT 38 37 19 CONECT 39 18 40 CONECT 40 39 41 15 CONECT 41 40 42 45 CONECT 42 41 43 109 CONECT 43 42 44 CONECT 44 43 45 46 CONECT 45 44 41 CONECT 46 44 47 50 CONECT 47 46 48 110 CONECT 48 47 49 CONECT 49 48 50 51 CONECT 50 49 46 CONECT 51 49 52 60 111 CONECT 52 51 53 54 112 CONECT 53 52 113 CONECT 54 52 55 59 CONECT 55 54 56 114 CONECT 56 55 57 115 CONECT 57 56 58 116 CONECT 58 57 59 117 CONECT 59 58 54 118 CONECT 60 51 61 119 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 120 121 CONECT 64 63 65 122 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 71 CONECT 68 67 69 123 CONECT 69 68 70 CONECT 70 69 71 72 CONECT 71 70 67 CONECT 72 70 73 76 124 CONECT 73 72 74 75 125 CONECT 74 73 126 127 128 CONECT 75 73 129 130 131 CONECT 76 72 77 132 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 80 83 CONECT 80 79 81 CONECT 81 80 82 6 CONECT 82 81 83 CONECT 83 82 84 79 CONECT 84 83 133 134 135 CONECT 85 1 CONECT 86 1 CONECT 87 1 CONECT 88 2 CONECT 89 5 CONECT 90 5 CONECT 91 6 CONECT 92 7 CONECT 93 11 CONECT 94 16 CONECT 95 17 CONECT 96 24 CONECT 97 28 CONECT 98 28 CONECT 99 29 CONECT 100 29 CONECT 101 30 CONECT 102 30 CONECT 103 31 CONECT 104 33 CONECT 105 33 CONECT 106 35 CONECT 107 35 CONECT 108 37 CONECT 109 42 CONECT 110 47 CONECT 111 51 CONECT 112 52 CONECT 113 53 CONECT 114 55 CONECT 115 56 CONECT 116 57 CONECT 117 58 CONECT 118 59 CONECT 119 60 CONECT 120 63 CONECT 121 63 CONECT 122 64 CONECT 123 68 CONECT 124 72 CONECT 125 73 CONECT 126 74 CONECT 127 74 CONECT 128 74 CONECT 129 75 CONECT 130 75 CONECT 131 75 CONECT 132 76 CONECT 133 84 CONECT 134 84 CONECT 135 84 MASTER 0 0 0 0 0 0 0 0 135 0 290 0 END SMILES for NP0022370 (GE2270 C1)[H]O[C@]([H])(C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]1([H])N([H])C(=O)C([H])([H])N([H])C(=O)C2=C([H])SC(=N2)[C@]([H])(N([H])C(=O)C2=C(SC(=N2)[C@@]([H])(N([H])C(=O)C2=C([H])SC(=N2)C2=C([H])C([H])=C(N=C2C2=C([H])SC(=N2)C2=C([H])SC1=N2)C1=NC(=C([H])S1)C1=N[C@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])[H])C([H])([H])O1)C([H])([H])C(=O)N([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0022370 (GE2270 C1)InChI=1S/C54H51N15O9S6/c1-23(2)38-52-63-31(19-82-52)44(74)57-16-37(71)66-41(42(72)25-9-6-5-7-10-25)53-65-34(22-83-53)50-61-30(18-80-50)40-26(48-62-32(20-79-48)45(75)59-28(15-36(70)56-4)51-68-39(24(3)84-51)46(76)67-38)12-13-27(58-40)49-64-33(21-81-49)47-60-29(17-78-47)54(77)69-14-8-11-35(69)43(55)73/h5-7,9-10,12-13,18-23,28-29,35,38,41-42,72H,8,11,14-17H2,1-4H3,(H2,55,73)(H,56,70)(H,57,74)(H,59,75)(H,66,71)(H,67,76)/t28-,29-,35-,38+,41+,42+/m0/s1 3D Structure for NP0022370 (GE2270 C1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C54H51N15O9S6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1246.4600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1245.23185 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-1-[(4S)-2-{2-[(18S,25R,35R)-35-[(R)-hydroxy(phenyl)methyl]-21-methyl-18-[(methylcarbamoyl)methyl]-16,23,30,33-tetraoxo-25-(propan-2-yl)-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1^{2,5}.1^{12,15}.1^{19,22}.1^{26,29}.0^{6,11}]tritetraconta-1(38),2(43),4,6,8,10,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl}-4,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-1-[(4S)-2-{2-[(18S,25R,35R)-35-[(R)-hydroxy(phenyl)methyl]-25-isopropyl-21-methyl-18-[(methylcarbamoyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1^{2,5}.1^{12,15}.1^{19,22}.1^{26,29}.0^{6,11}]tritetraconta-1(38),2(43),4,6,8,10,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl}-4,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CNC(=O)CC1NC(=O)C2=CSC(=N2)C2=C(N=C(C=C2)C2=NC(=CS2)C2=NC(CO2)C(=O)N2CCCC2C(N)=O)C2=CSC(=N2)C2=CSC(=N2)C(NC(=O)CNC(=O)C2=CSC(=N2)C(NC(=O)C2=C(C)SC1=N2)C(C)C)C(O)C1=CC=CC=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H51N15O9S6/c1-23(2)38-52-63-31(19-82-52)44(74)57-16-37(71)66-41(42(72)25-9-6-5-7-10-25)53-65-34(22-83-53)50-61-30(18-80-50)40-26(48-62-32(20-79-48)45(75)59-28(15-36(70)56-4)51-68-39(24(3)84-51)46(76)67-38)12-13-27(58-40)49-64-33(21-81-49)47-60-29(17-78-47)54(77)69-14-8-11-35(69)43(55)73/h5-7,9-10,12-13,18-23,28-29,35,38,41-42,72H,8,11,14-17H2,1-4H3,(H2,55,73)(H,56,70)(H,57,74)(H,59,75)(H,66,71)(H,67,76) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OXJLNUWTKYJDKK-UHFFFAOYSA-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 | This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Alpha amino acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic 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 | NPA007647 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 17299297 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 16142796 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
