Showing NP-Card for Gageopeptin B (NP0014279)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:29:43 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:16:51 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0014279 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Gageopeptin B | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Gageopeptin B is found in Bacillus. Based on a literature review very few articles have been published on Gageopeptin B. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0014279 (Gageopeptin B)
Mrv1652307042107013D
163163 0 0 0 0 999 V2000
13.0926 0.4410 0.8174 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2712 1.3215 -0.0867 C 0 0 1 0 0 0 0 0 0 0 0 0
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5.2946 -0.7205 1.8006 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4915 -1.7029 1.0403 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.1334 3.8864 -1.3046 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.3488 4.5330 -3.7073 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1886 6.0183 0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 75 1 0 0 0 0
2 76 1 0 0 0 0
2 77 1 0 0 0 0
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6 84 1 0 0 0 0
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7 86 1 0 0 0 0
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11 94 1 0 0 0 0
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12 96 1 0 0 0 0
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M END
3D MOL for NP0014279 (Gageopeptin B)
RDKit 3D
163163 0 0 0 0 0 0 0 0999 V2000
13.0926 0.4410 0.8174 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2712 1.3215 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4445 0.4317 -1.0122 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3995 -0.4217 -1.8250 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6041 -0.4655 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7416 -1.3954 -0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9514 -2.2677 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0481 -1.4764 0.8645 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0798 -0.6887 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1271 0.1284 0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2946 -0.7205 1.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4915 -1.7029 1.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.5182 -0.2024 0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4986 0.5179 -0.0571 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.6898 -1.2338 -2.5910 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7467 4.0810 -2.4121 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4668 2.6761 1.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5273 1.4546 1.7780 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4658 3.4616 1.9139 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2978 4.0787 1.3087 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9483 5.3239 2.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1456 6.2442 2.0343 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4329 6.6222 0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7736 7.5282 2.7647 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1868 3.1050 1.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5805 1.8895 1.4802 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1870 3.2902 1.1111 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9281 3.7578 -0.0331 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1334 3.8864 -1.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0813 4.3864 -2.4104 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3488 4.5330 -3.7073 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5495 5.7825 -1.9815 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1363 2.9286 -0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2577 3.5160 -0.0854 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0589 1.6523 -0.7164 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4764 0.2356 1.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0360 0.9133 1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2749 -0.5283 0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5821 1.9293 0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9362 1.9932 -0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8171 1.0058 -1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0617 -0.4753 -2.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3843 0.0900 -1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5387 -1.4370 -1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2881 -1.1183 0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0108 0.1958 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4280 -2.0488 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1259 -0.8089 -1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.3240 -2.9601 -0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6008 -0.8169 1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4510 -2.1905 1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6118 0.0423 -0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5680 -1.3924 -0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7549 0.7931 1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5086 0.7684 0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6398 -0.0385 2.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9731 -1.2875 2.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0830 -2.4922 0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8487 -2.2550 1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0822 -0.4153 -0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0281 -1.9059 -0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0229 -0.7387 1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1175 0.6002 1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8390 1.0094 0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2369 0.5674 -1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7897 -3.4711 -2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6269 -4.2259 -0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6996 -3.0655 1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5720 -4.2466 1.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4710 -4.5879 -0.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7451 -5.2290 0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -7.3594 -1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6457 -1.3181 0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6473 -4.2817 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6069 -2.1914 -1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5344 -2.9813 -3.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.8805 -4.1059 -1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1704 -2.5737 2.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5201 -2.6991 0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7358 -5.0977 0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3172 -4.4449 2.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3364 -3.4516 1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3322 -5.6503 0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6795 -6.3813 0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3131 -5.6975 2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6721 -4.2217 -1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1688 -5.1581 -1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0637 -3.3256 -1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8474 -0.4232 1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0445 -0.1518 0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5518 -0.9587 -1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6930 0.4510 -1.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7752 -1.0489 -1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2027 3.1644 1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6271 4.1263 0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4414 1.4741 -1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9852 3.0803 -1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5160 3.6548 2.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4761 4.4299 0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1028 5.8600 1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0476 5.7919 2.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1886 6.0183 0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8207 7.6735 0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4670 6.6615 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6696 8.1649 2.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2604 7.2461 3.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0310 8.0497 2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8736 3.0586 1.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2310 4.8179 0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2223 2.8936 -1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7214 4.5600 -1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9537 3.7260 -2.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7476 4.4194 -3.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5354 5.5378 -4.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7572 3.8180 -4.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5479 6.4582 -2.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8898 6.2338 -1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5897 5.7675 -1.6046 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
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
20 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
30 32 1 0
29 33 1 0
33 34 2 0
33 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
38 40 1 0
36 41 1 0
41 42 2 0
41 43 1 0
43 44 1 0
44 45 1 0
44 46 1 0
46 47 2 0
46 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 2 0
51 53 1 0
49 54 1 0
54 55 2 0
54 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
59 61 1 0
57 62 1 0
62 63 2 0
62 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
67 69 1 0
65 70 1 0
70 71 2 0
70 72 1 0
72 15 1 0
1 73 1 0
1 74 1 0
1 75 1 0
2 76 1 0
2 77 1 0
3 78 1 6
4 79 1 0
4 80 1 0
4 81 1 0
5 82 1 0
5 83 1 0
6 84 1 0
6 85 1 0
7 86 1 0
7 87 1 0
8 88 1 0
8 89 1 0
9 90 1 0
9 91 1 0
10 92 1 0
10 93 1 0
11 94 1 0
11 95 1 0
12 96 1 0
12 97 1 0
13 98 1 0
13 99 1 0
14100 1 0
14101 1 0
15102 1 1
16103 1 0
16104 1 0
19105 1 0
20106 1 6
21107 1 0
21108 1 0
22109 1 0
22110 1 0
25111 1 0
28112 1 0
29113 1 6
30114 1 1
31115 1 0
31116 1 0
31117 1 0
32118 1 0
32119 1 0
32120 1 0
35121 1 0
36122 1 6
37123 1 0
37124 1 0
38125 1 1
39126 1 0
39127 1 0
39128 1 0
40129 1 0
40130 1 0
40131 1 0
43132 1 0
44133 1 1
45134 1 0
45135 1 0
45136 1 0
48137 1 0
49138 1 6
50139 1 0
50140 1 0
53141 1 0
56142 1 0
57143 1 6
58144 1 0
58145 1 0
59146 1 1
60147 1 0
60148 1 0
60149 1 0
61150 1 0
61151 1 0
61152 1 0
64153 1 0
65154 1 1
66155 1 0
66156 1 0
67157 1 6
68158 1 0
68159 1 0
68160 1 0
69161 1 0
69162 1 0
69163 1 0
M END
3D SDF for NP0014279 (Gageopeptin B)
Mrv1652307042107013D
163163 0 0 0 0 999 V2000
13.0926 0.4410 0.8174 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2712 1.3215 -0.0867 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4445 0.4317 -1.0122 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3995 -0.4217 -1.8250 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6041 -0.4655 -0.1234 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7416 -1.3954 -0.9532 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9514 -2.2677 -0.0407 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0481 -1.4764 0.8645 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0798 -0.6887 0.0183 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1271 0.1284 0.8652 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2946 -0.7205 1.8006 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4915 -1.7029 1.0403 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5129 -1.0505 0.0654 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5182 -0.2024 0.7432 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4986 0.5179 -0.0571 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5344 -0.2044 -0.8955 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9190 -1.4472 -1.5673 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6898 -1.2338 -2.5910 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5774 -2.7712 -1.2678 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0034 -3.3583 -0.1030 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0509 -3.9144 0.8503 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9132 -4.9750 0.2474 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1811 -6.1827 -0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0352 -6.3063 0.0964 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8588 -7.1986 -0.8492 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9461 -2.4940 0.6579 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4537 -1.9299 1.7024 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2934 -2.2884 0.2896 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2586 -3.3618 0.0185 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0525 -3.1143 -1.2289 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9994 -3.0223 -2.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8272 -4.3753 -1.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0546 -3.6575 1.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5883 -4.6222 1.9548 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2128 -3.0517 1.6907 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5177 -2.9584 1.0725 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3139 -4.2541 1.3289 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6698 -4.2203 0.7198 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.3244 -5.5661 1.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6085 -4.1785 -0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3712 -1.9119 1.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6374 -2.1077 2.9434 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8788 -0.7658 1.1040 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1111 0.0491 0.1386 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5795 -0.4731 -1.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5359 1.4456 0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7628 1.6757 0.0171 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8097 2.5442 0.8019 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4869 2.9990 0.3353 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2196 2.5373 -1.0537 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9131 2.9517 -1.6103 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8754 2.2805 -1.3726 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7467 4.0810 -2.4121 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4668 2.6761 1.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5273 1.4546 1.7780 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4658 3.4616 1.9139 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2978 4.0787 1.3087 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9483 5.3239 2.1119 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1456 6.2442 2.0343 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4329 6.6222 0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7736 7.5282 2.7647 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1868 3.1050 1.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5805 1.8895 1.4802 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1870 3.2902 1.1111 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9281 3.7578 -0.0331 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1334 3.8864 -1.3046 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0813 4.3864 -2.4104 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3488 4.5330 -3.7073 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5495 5.7825 -1.9815 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1363 2.9286 -0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2577 3.5160 -0.0854 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0589 1.6523 -0.7164 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4764 0.2356 1.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0360 0.9133 1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2749 -0.5283 0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5821 1.9293 0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9362 1.9932 -0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8171 1.0058 -1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0617 -0.4753 -2.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3843 0.0900 -1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5387 -1.4370 -1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2881 -1.1183 0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0108 0.1958 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4280 -2.0488 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1259 -0.8089 -1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6465 -2.8355 0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3240 -2.9601 -0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6008 -0.8169 1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4510 -2.1905 1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6118 0.0423 -0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5680 -1.3924 -0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7549 0.7931 1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5086 0.7684 0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6398 -0.0385 2.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9731 -1.2875 2.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0830 -2.4922 0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8487 -2.2550 1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0822 -0.4153 -0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0281 -1.9059 -0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0229 -0.7387 1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1175 0.6002 1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8390 1.0094 0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2369 0.5674 -1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4958 -0.3053 -0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7897 -3.4711 -2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6269 -4.2259 -0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6996 -3.0655 1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5720 -4.2466 1.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4710 -4.5879 -0.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7451 -5.2290 0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -7.3594 -1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1704 -2.5737 2.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5201 -2.6991 0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.3172 -4.4449 2.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3364 -3.4516 1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3322 -5.6503 0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6795 -6.3813 0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3131 -5.6975 2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6721 -4.2217 -1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1688 -5.1581 -1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0637 -3.3256 -1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8474 -0.4232 1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0445 -0.1518 0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.2027 3.1644 1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6271 4.1263 0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4414 1.4741 -1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9852 3.0803 -1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1790 4.9476 -2.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5160 3.6548 2.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4761 4.4299 0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1028 5.8600 1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7856 5.0878 3.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0476 5.7919 2.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1886 6.0183 0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8207 7.6735 0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4670 6.6615 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6696 8.1649 2.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2604 7.2461 3.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0310 8.0497 2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8736 3.0586 1.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2310 4.8179 0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2223 2.8936 -1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7214 4.5600 -1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9537 3.7260 -2.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7476 4.4194 -3.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5354 5.5378 -4.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7572 3.8180 -4.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5479 6.4582 -2.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8898 6.2338 -1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5897 5.7675 -1.6046 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
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
20 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
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
29 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 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
38 40 1 0 0 0 0
36 41 1 0 0 0 0
41 42 2 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
44 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
49 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
57 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
65 70 1 0 0 0 0
70 71 2 0 0 0 0
70 72 1 0 0 0 0
72 15 1 0 0 0 0
1 73 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
2 76 1 0 0 0 0
2 77 1 0 0 0 0
3 78 1 6 0 0 0
4 79 1 0 0 0 0
4 80 1 0 0 0 0
4 81 1 0 0 0 0
5 82 1 0 0 0 0
5 83 1 0 0 0 0
6 84 1 0 0 0 0
6 85 1 0 0 0 0
7 86 1 0 0 0 0
7 87 1 0 0 0 0
8 88 1 0 0 0 0
8 89 1 0 0 0 0
9 90 1 0 0 0 0
9 91 1 0 0 0 0
10 92 1 0 0 0 0
10 93 1 0 0 0 0
11 94 1 0 0 0 0
11 95 1 0 0 0 0
12 96 1 0 0 0 0
12 97 1 0 0 0 0
13 98 1 0 0 0 0
13 99 1 0 0 0 0
14100 1 0 0 0 0
14101 1 0 0 0 0
15102 1 1 0 0 0
16103 1 0 0 0 0
16104 1 0 0 0 0
19105 1 0 0 0 0
20106 1 6 0 0 0
21107 1 0 0 0 0
21108 1 0 0 0 0
22109 1 0 0 0 0
22110 1 0 0 0 0
25111 1 0 0 0 0
28112 1 0 0 0 0
29113 1 6 0 0 0
30114 1 1 0 0 0
31115 1 0 0 0 0
31116 1 0 0 0 0
31117 1 0 0 0 0
32118 1 0 0 0 0
32119 1 0 0 0 0
32120 1 0 0 0 0
35121 1 0 0 0 0
36122 1 6 0 0 0
37123 1 0 0 0 0
37124 1 0 0 0 0
38125 1 1 0 0 0
39126 1 0 0 0 0
39127 1 0 0 0 0
39128 1 0 0 0 0
40129 1 0 0 0 0
40130 1 0 0 0 0
40131 1 0 0 0 0
43132 1 0 0 0 0
44133 1 1 0 0 0
45134 1 0 0 0 0
45135 1 0 0 0 0
45136 1 0 0 0 0
48137 1 0 0 0 0
49138 1 6 0 0 0
50139 1 0 0 0 0
50140 1 0 0 0 0
53141 1 0 0 0 0
56142 1 0 0 0 0
57143 1 6 0 0 0
58144 1 0 0 0 0
58145 1 0 0 0 0
59146 1 1 0 0 0
60147 1 0 0 0 0
60148 1 0 0 0 0
60149 1 0 0 0 0
61150 1 0 0 0 0
61151 1 0 0 0 0
61152 1 0 0 0 0
64153 1 0 0 0 0
65154 1 1 0 0 0
66155 1 0 0 0 0
66156 1 0 0 0 0
67157 1 6 0 0 0
68158 1 0 0 0 0
68159 1 0 0 0 0
68160 1 0 0 0 0
69161 1 0 0 0 0
69162 1 0 0 0 0
69163 1 0 0 0 0
M END
> <DATABASE_ID>
NP0014279
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)C([H])([H])[C@]([H])(OC(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C52H91N7O13/c1-12-34(10)21-19-17-15-13-14-16-18-20-22-36-28-42(60)54-37(23-24-43(61)62)47(66)59-45(33(8)9)51(70)57-38(25-30(2)3)48(67)53-35(11)46(65)55-40(29-44(63)64)50(69)56-39(26-31(4)5)49(68)58-41(27-32(6)7)52(71)72-36/h30-41,45H,12-29H2,1-11H3,(H,53,67)(H,54,60)(H,55,65)(H,56,69)(H,57,70)(H,58,68)(H,59,66)(H,61,62)(H,63,64)/t34-,35+,36-,37+,38+,39+,40-,41-,45-/m1/s1
> <INCHI_KEY>
ZJBYJHYERISUES-HNAGHXPISA-N
> <FORMULA>
C52H91N7O13
> <MOLECULAR_WEIGHT>
1022.336
> <EXACT_MASS>
1021.667486018
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
163
> <JCHEM_AVERAGE_POLARIZABILITY>
113.41167659524116
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(3R,6S,9R,12S,15S,18R,21S,25R)-9-(carboxymethyl)-12-methyl-3,6,15-tris(2-methylpropyl)-25-[(11R)-11-methyltridecyl]-2,5,8,11,14,17,20,23-octaoxo-18-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-21-yl]propanoic acid
> <ALOGPS_LOGP>
3.28
> <JCHEM_LOGP>
5.876492025666664
> <ALOGPS_LOGS>
-5.32
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.429229318064496
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.826075512776501
> <JCHEM_POLAR_SURFACE_AREA>
304.59999999999997
> <JCHEM_REFRACTIVITY>
267.5795000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.87e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(3R,6S,9R,12S,15S,18R,21S,25R)-9-(carboxymethyl)-18-isopropyl-12-methyl-3,6,15-tris(2-methylpropyl)-25-[(11R)-11-methyltridecyl]-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-21-yl]propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0014279 (Gageopeptin B)
RDKit 3D
163163 0 0 0 0 0 0 0 0999 V2000
13.0926 0.4410 0.8174 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2712 1.3215 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4445 0.4317 -1.0122 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3995 -0.4217 -1.8250 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6041 -0.4655 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7416 -1.3954 -0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9514 -2.2677 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0481 -1.4764 0.8645 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0798 -0.6887 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1271 0.1284 0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2946 -0.7205 1.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4915 -1.7029 1.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5129 -1.0505 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5182 -0.2024 0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4986 0.5179 -0.0571 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5344 -0.2044 -0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9190 -1.4472 -1.5673 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6898 -1.2338 -2.5910 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5774 -2.7712 -1.2678 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0034 -3.3583 -0.1030 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0509 -3.9144 0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9132 -4.9750 0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1811 -6.1827 -0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0352 -6.3063 0.0964 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8588 -7.1986 -0.8492 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9461 -2.4940 0.6579 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4537 -1.9299 1.7024 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2934 -2.2884 0.2896 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2586 -3.3618 0.0185 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0525 -3.1143 -1.2289 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9994 -3.0223 -2.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8272 -4.3753 -1.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0546 -3.6575 1.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5883 -4.6222 1.9548 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2128 -3.0517 1.6907 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5177 -2.9584 1.0725 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3139 -4.2541 1.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6698 -4.2203 0.7198 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.3244 -5.5661 1.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6085 -4.1785 -0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3712 -1.9119 1.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6374 -2.1077 2.9434 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8788 -0.7658 1.1040 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1111 0.0491 0.1386 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5795 -0.4731 -1.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5359 1.4456 0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7628 1.6757 0.0171 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8097 2.5442 0.8019 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4869 2.9990 0.3353 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2196 2.5373 -1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9131 2.9517 -1.6103 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8754 2.2805 -1.3726 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7467 4.0810 -2.4121 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4668 2.6761 1.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5273 1.4546 1.7780 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4658 3.4616 1.9139 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2978 4.0787 1.3087 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9483 5.3239 2.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1456 6.2442 2.0343 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4329 6.6222 0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7736 7.5282 2.7647 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1868 3.1050 1.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5805 1.8895 1.4802 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1870 3.2902 1.1111 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9281 3.7578 -0.0331 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1334 3.8864 -1.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0813 4.3864 -2.4104 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3488 4.5330 -3.7073 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5495 5.7825 -1.9815 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1363 2.9286 -0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2577 3.5160 -0.0854 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0589 1.6523 -0.7164 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4764 0.2356 1.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0360 0.9133 1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2749 -0.5283 0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5821 1.9293 0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9362 1.9932 -0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8171 1.0058 -1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0617 -0.4753 -2.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3843 0.0900 -1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5387 -1.4370 -1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2881 -1.1183 0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0108 0.1958 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4280 -2.0488 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1259 -0.8089 -1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6465 -2.8355 0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3240 -2.9601 -0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6008 -0.8169 1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4510 -2.1905 1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6118 0.0423 -0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5680 -1.3924 -0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7549 0.7931 1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5086 0.7684 0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6398 -0.0385 2.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9731 -1.2875 2.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0830 -2.4922 0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8487 -2.2550 1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0822 -0.4153 -0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0281 -1.9059 -0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0229 -0.7387 1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1175 0.6002 1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8390 1.0094 0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2369 0.5674 -1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4958 -0.3053 -0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7897 -3.4711 -2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6269 -4.2259 -0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6996 -3.0655 1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5720 -4.2466 1.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4710 -4.5879 -0.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7451 -5.2290 0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -7.3594 -1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6457 -1.3181 0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6473 -4.2817 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6069 -2.1914 -1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3604 -2.1463 -2.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5344 -2.9813 -3.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4066 -3.9624 -2.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3624 -4.9819 -2.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8971 -5.0120 -0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8805 -4.1059 -1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1704 -2.5737 2.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5201 -2.6991 0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7358 -5.0977 0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3172 -4.4449 2.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3364 -3.4516 1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3322 -5.6503 0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6795 -6.3813 0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3131 -5.6975 2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6721 -4.2217 -1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1688 -5.1581 -1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0637 -3.3256 -1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8474 -0.4232 1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0445 -0.1518 0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5518 -0.9587 -1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6930 0.4510 -1.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7752 -1.0489 -1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2027 3.1644 1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6271 4.1263 0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4414 1.4741 -1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9852 3.0803 -1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1790 4.9476 -2.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5160 3.6548 2.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4761 4.4299 0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1028 5.8600 1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7856 5.0878 3.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0476 5.7919 2.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1886 6.0183 0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8207 7.6735 0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4670 6.6615 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6696 8.1649 2.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2604 7.2461 3.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0310 8.0497 2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8736 3.0586 1.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2310 4.8179 0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2223 2.8936 -1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7214 4.5600 -1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9537 3.7260 -2.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7476 4.4194 -3.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5354 5.5378 -4.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7572 3.8180 -4.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5479 6.4582 -2.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8898 6.2338 -1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5897 5.7675 -1.6046 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
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
20 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
30 32 1 0
29 33 1 0
33 34 2 0
33 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
38 40 1 0
36 41 1 0
41 42 2 0
41 43 1 0
43 44 1 0
44 45 1 0
44 46 1 0
46 47 2 0
46 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 2 0
51 53 1 0
49 54 1 0
54 55 2 0
54 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
59 61 1 0
57 62 1 0
62 63 2 0
62 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
67 69 1 0
65 70 1 0
70 71 2 0
70 72 1 0
72 15 1 0
1 73 1 0
1 74 1 0
1 75 1 0
2 76 1 0
2 77 1 0
3 78 1 6
4 79 1 0
4 80 1 0
4 81 1 0
5 82 1 0
5 83 1 0
6 84 1 0
6 85 1 0
7 86 1 0
7 87 1 0
8 88 1 0
8 89 1 0
9 90 1 0
9 91 1 0
10 92 1 0
10 93 1 0
11 94 1 0
11 95 1 0
12 96 1 0
12 97 1 0
13 98 1 0
13 99 1 0
14100 1 0
14101 1 0
15102 1 1
16103 1 0
16104 1 0
19105 1 0
20106 1 6
21107 1 0
21108 1 0
22109 1 0
22110 1 0
25111 1 0
28112 1 0
29113 1 6
30114 1 1
31115 1 0
31116 1 0
31117 1 0
32118 1 0
32119 1 0
32120 1 0
35121 1 0
36122 1 6
37123 1 0
37124 1 0
38125 1 1
39126 1 0
39127 1 0
39128 1 0
40129 1 0
40130 1 0
40131 1 0
43132 1 0
44133 1 1
45134 1 0
45135 1 0
45136 1 0
48137 1 0
49138 1 6
50139 1 0
50140 1 0
53141 1 0
56142 1 0
57143 1 6
58144 1 0
58145 1 0
59146 1 1
60147 1 0
60148 1 0
60149 1 0
61150 1 0
61151 1 0
61152 1 0
64153 1 0
65154 1 1
66155 1 0
66156 1 0
67157 1 6
68158 1 0
68159 1 0
68160 1 0
69161 1 0
69162 1 0
69163 1 0
M END
PDB for NP0014279 (Gageopeptin B)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 13.093 0.441 0.817 0.00 0.00 C+0 HETATM 2 C UNK 0 12.271 1.321 -0.087 0.00 0.00 C+0 HETATM 3 C UNK 0 11.444 0.432 -1.012 0.00 0.00 C+0 HETATM 4 C UNK 0 12.399 -0.422 -1.825 0.00 0.00 C+0 HETATM 5 C UNK 0 10.604 -0.466 -0.123 0.00 0.00 C+0 HETATM 6 C UNK 0 9.742 -1.395 -0.953 0.00 0.00 C+0 HETATM 7 C UNK 0 8.951 -2.268 -0.041 0.00 0.00 C+0 HETATM 8 C UNK 0 8.048 -1.476 0.865 0.00 0.00 C+0 HETATM 9 C UNK 0 7.080 -0.689 0.018 0.00 0.00 C+0 HETATM 10 C UNK 0 6.127 0.128 0.865 0.00 0.00 C+0 HETATM 11 C UNK 0 5.295 -0.721 1.801 0.00 0.00 C+0 HETATM 12 C UNK 0 4.492 -1.703 1.040 0.00 0.00 C+0 HETATM 13 C UNK 0 3.513 -1.050 0.065 0.00 0.00 C+0 HETATM 14 C UNK 0 2.518 -0.202 0.743 0.00 0.00 C+0 HETATM 15 C UNK 0 1.499 0.518 -0.057 0.00 0.00 C+0 HETATM 16 C UNK 0 0.534 -0.204 -0.896 0.00 0.00 C+0 HETATM 17 C UNK 0 0.919 -1.447 -1.567 0.00 0.00 C+0 HETATM 18 O UNK 0 1.690 -1.234 -2.591 0.00 0.00 O+0 HETATM 19 N UNK 0 0.577 -2.771 -1.268 0.00 0.00 N+0 HETATM 20 C UNK 0 0.003 -3.358 -0.103 0.00 0.00 C+0 HETATM 21 C UNK 0 1.051 -3.914 0.850 0.00 0.00 C+0 HETATM 22 C UNK 0 1.913 -4.975 0.247 0.00 0.00 C+0 HETATM 23 C UNK 0 1.181 -6.183 -0.163 0.00 0.00 C+0 HETATM 24 O UNK 0 -0.035 -6.306 0.096 0.00 0.00 O+0 HETATM 25 O UNK 0 1.859 -7.199 -0.849 0.00 0.00 O+0 HETATM 26 C UNK 0 -0.946 -2.494 0.658 0.00 0.00 C+0 HETATM 27 O UNK 0 -0.454 -1.930 1.702 0.00 0.00 O+0 HETATM 28 N UNK 0 -2.293 -2.288 0.290 0.00 0.00 N+0 HETATM 29 C UNK 0 -3.259 -3.362 0.019 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.053 -3.114 -1.229 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.999 -3.022 -2.355 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.827 -4.375 -1.541 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.055 -3.658 1.229 0.00 0.00 C+0 HETATM 34 O UNK 0 -3.588 -4.622 1.955 0.00 0.00 O+0 HETATM 35 N UNK 0 -5.213 -3.052 1.691 0.00 0.00 N+0 HETATM 36 C UNK 0 -6.518 -2.958 1.073 0.00 0.00 C+0 HETATM 37 C UNK 0 -7.314 -4.254 1.329 0.00 0.00 C+0 HETATM 38 C UNK 0 -8.670 -4.220 0.720 0.00 0.00 C+0 HETATM 39 C UNK 0 -9.324 -5.566 1.068 0.00 0.00 C+0 HETATM 40 C UNK 0 -8.608 -4.178 -0.791 0.00 0.00 C+0 HETATM 41 C UNK 0 -7.371 -1.912 1.729 0.00 0.00 C+0 HETATM 42 O UNK 0 -7.637 -2.108 2.943 0.00 0.00 O+0 HETATM 43 N UNK 0 -7.879 -0.766 1.104 0.00 0.00 N+0 HETATM 44 C UNK 0 -7.111 0.049 0.139 0.00 0.00 C+0 HETATM 45 C UNK 0 -7.580 -0.473 -1.234 0.00 0.00 C+0 HETATM 46 C UNK 0 -7.536 1.446 0.331 0.00 0.00 C+0 HETATM 47 O UNK 0 -8.763 1.676 0.017 0.00 0.00 O+0 HETATM 48 N UNK 0 -6.810 2.544 0.802 0.00 0.00 N+0 HETATM 49 C UNK 0 -5.487 2.999 0.335 0.00 0.00 C+0 HETATM 50 C UNK 0 -5.220 2.537 -1.054 0.00 0.00 C+0 HETATM 51 C UNK 0 -3.913 2.952 -1.610 0.00 0.00 C+0 HETATM 52 O UNK 0 -2.875 2.281 -1.373 0.00 0.00 O+0 HETATM 53 O UNK 0 -3.747 4.081 -2.412 0.00 0.00 O+0 HETATM 54 C UNK 0 -4.467 2.676 1.349 0.00 0.00 C+0 HETATM 55 O UNK 0 -4.527 1.455 1.778 0.00 0.00 O+0 HETATM 56 N UNK 0 -3.466 3.462 1.914 0.00 0.00 N+0 HETATM 57 C UNK 0 -2.298 4.079 1.309 0.00 0.00 C+0 HETATM 58 C UNK 0 -1.948 5.324 2.112 0.00 0.00 C+0 HETATM 59 C UNK 0 -3.146 6.244 2.034 0.00 0.00 C+0 HETATM 60 C UNK 0 -3.433 6.622 0.597 0.00 0.00 C+0 HETATM 61 C UNK 0 -2.774 7.528 2.765 0.00 0.00 C+0 HETATM 62 C UNK 0 -1.187 3.105 1.292 0.00 0.00 C+0 HETATM 63 O UNK 0 -1.581 1.890 1.480 0.00 0.00 O+0 HETATM 64 N UNK 0 0.187 3.290 1.111 0.00 0.00 N+0 HETATM 65 C UNK 0 0.928 3.758 -0.033 0.00 0.00 C+0 HETATM 66 C UNK 0 0.133 3.886 -1.305 0.00 0.00 C+0 HETATM 67 C UNK 0 1.081 4.386 -2.410 0.00 0.00 C+0 HETATM 68 C UNK 0 0.349 4.533 -3.707 0.00 0.00 C+0 HETATM 69 C UNK 0 1.550 5.782 -1.982 0.00 0.00 C+0 HETATM 70 C UNK 0 2.136 2.929 -0.292 0.00 0.00 C+0 HETATM 71 O UNK 0 3.258 3.516 -0.085 0.00 0.00 O+0 HETATM 72 O UNK 0 2.059 1.652 -0.716 0.00 0.00 O+0 HETATM 73 H UNK 0 12.476 0.236 1.734 0.00 0.00 H+0 HETATM 74 H UNK 0 14.036 0.913 1.129 0.00 0.00 H+0 HETATM 75 H UNK 0 13.275 -0.528 0.335 0.00 0.00 H+0 HETATM 76 H UNK 0 11.582 1.929 0.514 0.00 0.00 H+0 HETATM 77 H UNK 0 12.936 1.993 -0.674 0.00 0.00 H+0 HETATM 78 H UNK 0 10.817 1.006 -1.703 0.00 0.00 H+0 HETATM 79 H UNK 0 12.062 -0.475 -2.875 0.00 0.00 H+0 HETATM 80 H UNK 0 13.384 0.090 -1.842 0.00 0.00 H+0 HETATM 81 H UNK 0 12.539 -1.437 -1.363 0.00 0.00 H+0 HETATM 82 H UNK 0 11.288 -1.118 0.463 0.00 0.00 H+0 HETATM 83 H UNK 0 10.011 0.196 0.522 0.00 0.00 H+0 HETATM 84 H UNK 0 10.428 -2.049 -1.553 0.00 0.00 H+0 HETATM 85 H UNK 0 9.126 -0.809 -1.658 0.00 0.00 H+0 HETATM 86 H UNK 0 9.646 -2.836 0.618 0.00 0.00 H+0 HETATM 87 H UNK 0 8.324 -2.960 -0.656 0.00 0.00 H+0 HETATM 88 H UNK 0 8.601 -0.817 1.553 0.00 0.00 H+0 HETATM 89 H UNK 0 7.451 -2.191 1.513 0.00 0.00 H+0 HETATM 90 H UNK 0 7.612 0.042 -0.634 0.00 0.00 H+0 HETATM 91 H UNK 0 6.568 -1.392 -0.646 0.00 0.00 H+0 HETATM 92 H UNK 0 6.755 0.793 1.502 0.00 0.00 H+0 HETATM 93 H UNK 0 5.509 0.768 0.237 0.00 0.00 H+0 HETATM 94 H UNK 0 4.640 -0.039 2.370 0.00 0.00 H+0 HETATM 95 H UNK 0 5.973 -1.288 2.483 0.00 0.00 H+0 HETATM 96 H UNK 0 5.083 -2.492 0.544 0.00 0.00 H+0 HETATM 97 H UNK 0 3.849 -2.255 1.786 0.00 0.00 H+0 HETATM 98 H UNK 0 4.082 -0.415 -0.649 0.00 0.00 H+0 HETATM 99 H UNK 0 3.028 -1.906 -0.434 0.00 0.00 H+0 HETATM 100 H UNK 0 2.023 -0.739 1.596 0.00 0.00 H+0 HETATM 101 H UNK 0 3.118 0.600 1.299 0.00 0.00 H+0 HETATM 102 H UNK 0 0.839 1.009 0.765 0.00 0.00 H+0 HETATM 103 H UNK 0 0.237 0.567 -1.719 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.496 -0.305 -0.407 0.00 0.00 H+0 HETATM 105 H UNK 0 0.790 -3.471 -2.067 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.627 -4.226 -0.409 0.00 0.00 H+0 HETATM 107 H UNK 0 1.700 -3.066 1.147 0.00 0.00 H+0 HETATM 108 H UNK 0 0.572 -4.247 1.802 0.00 0.00 H+0 HETATM 109 H UNK 0 2.471 -4.588 -0.653 0.00 0.00 H+0 HETATM 110 H UNK 0 2.745 -5.229 0.964 0.00 0.00 H+0 HETATM 111 H UNK 0 1.650 -7.359 -1.834 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.646 -1.318 0.205 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.647 -4.282 -0.254 0.00 0.00 H+0 HETATM 114 H UNK 0 -4.607 -2.191 -1.285 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.360 -2.146 -2.235 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.534 -2.981 -3.325 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.407 -3.962 -2.371 0.00 0.00 H+0 HETATM 118 H UNK 0 -4.362 -4.982 -2.342 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.897 -5.012 -0.643 0.00 0.00 H+0 HETATM 120 H UNK 0 -5.880 -4.106 -1.821 0.00 0.00 H+0 HETATM 121 H UNK 0 -5.170 -2.574 2.658 0.00 0.00 H+0 HETATM 122 H UNK 0 -6.520 -2.699 0.016 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.736 -5.098 0.886 0.00 0.00 H+0 HETATM 124 H UNK 0 -7.317 -4.445 2.420 0.00 0.00 H+0 HETATM 125 H UNK 0 -9.336 -3.452 1.137 0.00 0.00 H+0 HETATM 126 H UNK 0 -10.332 -5.650 0.661 0.00 0.00 H+0 HETATM 127 H UNK 0 -8.680 -6.381 0.682 0.00 0.00 H+0 HETATM 128 H UNK 0 -9.313 -5.697 2.190 0.00 0.00 H+0 HETATM 129 H UNK 0 -9.672 -4.222 -1.140 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.169 -5.158 -1.124 0.00 0.00 H+0 HETATM 131 H UNK 0 -8.064 -3.326 -1.191 0.00 0.00 H+0 HETATM 132 H UNK 0 -8.847 -0.423 1.295 0.00 0.00 H+0 HETATM 133 H UNK 0 -6.045 -0.152 0.240 0.00 0.00 H+0 HETATM 134 H UNK 0 -8.552 -0.959 -1.173 0.00 0.00 H+0 HETATM 135 H UNK 0 -7.693 0.451 -1.875 0.00 0.00 H+0 HETATM 136 H UNK 0 -6.775 -1.049 -1.695 0.00 0.00 H+0 HETATM 137 H UNK 0 -7.203 3.164 1.590 0.00 0.00 H+0 HETATM 138 H UNK 0 -5.627 4.126 0.238 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.441 1.474 -1.264 0.00 0.00 H+0 HETATM 140 H UNK 0 -5.985 3.080 -1.701 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.179 4.948 -2.058 0.00 0.00 H+0 HETATM 142 H UNK 0 -3.516 3.655 2.976 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.476 4.430 0.297 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.103 5.860 1.638 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.786 5.088 3.180 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.048 5.792 2.501 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.189 6.018 0.103 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.821 7.673 0.596 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.467 6.662 0.043 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.670 8.165 2.955 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.260 7.246 3.703 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.031 8.050 2.126 0.00 0.00 H+0 HETATM 153 H UNK 0 0.874 3.059 1.922 0.00 0.00 H+0 HETATM 154 H UNK 0 1.231 4.818 0.253 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.222 2.894 -1.633 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.721 4.560 -1.247 0.00 0.00 H+0 HETATM 157 H UNK 0 1.954 3.726 -2.496 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.748 4.419 -3.600 0.00 0.00 H+0 HETATM 159 H UNK 0 0.535 5.538 -4.129 0.00 0.00 H+0 HETATM 160 H UNK 0 0.757 3.818 -4.459 0.00 0.00 H+0 HETATM 161 H UNK 0 1.548 6.458 -2.876 0.00 0.00 H+0 HETATM 162 H UNK 0 0.890 6.234 -1.238 0.00 0.00 H+0 HETATM 163 H UNK 0 2.590 5.768 -1.605 0.00 0.00 H+0 CONECT 1 2 73 74 75 CONECT 2 1 3 76 77 CONECT 3 2 4 5 78 CONECT 4 3 79 80 81 CONECT 5 3 6 82 83 CONECT 6 5 7 84 85 CONECT 7 6 8 86 87 CONECT 8 7 9 88 89 CONECT 9 8 10 90 91 CONECT 10 9 11 92 93 CONECT 11 10 12 94 95 CONECT 12 11 13 96 97 CONECT 13 12 14 98 99 CONECT 14 13 15 100 101 CONECT 15 14 16 72 102 CONECT 16 15 17 103 104 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 105 CONECT 20 19 21 26 106 CONECT 21 20 22 107 108 CONECT 22 21 23 109 110 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 111 CONECT 26 20 27 28 CONECT 27 26 CONECT 28 26 29 112 CONECT 29 28 30 33 113 CONECT 30 29 31 32 114 CONECT 31 30 115 116 117 CONECT 32 30 118 119 120 CONECT 33 29 34 35 CONECT 34 33 CONECT 35 33 36 121 CONECT 36 35 37 41 122 CONECT 37 36 38 123 124 CONECT 38 37 39 40 125 CONECT 39 38 126 127 128 CONECT 40 38 129 130 131 CONECT 41 36 42 43 CONECT 42 41 CONECT 43 41 44 132 CONECT 44 43 45 46 133 CONECT 45 44 134 135 136 CONECT 46 44 47 48 CONECT 47 46 CONECT 48 46 49 137 CONECT 49 48 50 54 138 CONECT 50 49 51 139 140 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 141 CONECT 54 49 55 56 CONECT 55 54 CONECT 56 54 57 142 CONECT 57 56 58 62 143 CONECT 58 57 59 144 145 CONECT 59 58 60 61 146 CONECT 60 59 147 148 149 CONECT 61 59 150 151 152 CONECT 62 57 63 64 CONECT 63 62 CONECT 64 62 65 153 CONECT 65 64 66 70 154 CONECT 66 65 67 155 156 CONECT 67 66 68 69 157 CONECT 68 67 158 159 160 CONECT 69 67 161 162 163 CONECT 70 65 71 72 CONECT 71 70 CONECT 72 70 15 CONECT 73 1 CONECT 74 1 CONECT 75 1 CONECT 76 2 CONECT 77 2 CONECT 78 3 CONECT 79 4 CONECT 80 4 CONECT 81 4 CONECT 82 5 CONECT 83 5 CONECT 84 6 CONECT 85 6 CONECT 86 7 CONECT 87 7 CONECT 88 8 CONECT 89 8 CONECT 90 9 CONECT 91 9 CONECT 92 10 CONECT 93 10 CONECT 94 11 CONECT 95 11 CONECT 96 12 CONECT 97 12 CONECT 98 13 CONECT 99 13 CONECT 100 14 CONECT 101 14 CONECT 102 15 CONECT 103 16 CONECT 104 16 CONECT 105 19 CONECT 106 20 CONECT 107 21 CONECT 108 21 CONECT 109 22 CONECT 110 22 CONECT 111 25 CONECT 112 28 CONECT 113 29 CONECT 114 30 CONECT 115 31 CONECT 116 31 CONECT 117 31 CONECT 118 32 CONECT 119 32 CONECT 120 32 CONECT 121 35 CONECT 122 36 CONECT 123 37 CONECT 124 37 CONECT 125 38 CONECT 126 39 CONECT 127 39 CONECT 128 39 CONECT 129 40 CONECT 130 40 CONECT 131 40 CONECT 132 43 CONECT 133 44 CONECT 134 45 CONECT 135 45 CONECT 136 45 CONECT 137 48 CONECT 138 49 CONECT 139 50 CONECT 140 50 CONECT 141 53 CONECT 142 56 CONECT 143 57 CONECT 144 58 CONECT 145 58 CONECT 146 59 CONECT 147 60 CONECT 148 60 CONECT 149 60 CONECT 150 61 CONECT 151 61 CONECT 152 61 CONECT 153 64 CONECT 154 65 CONECT 155 66 CONECT 156 66 CONECT 157 67 CONECT 158 68 CONECT 159 68 CONECT 160 68 CONECT 161 69 CONECT 162 69 CONECT 163 69 MASTER 0 0 0 0 0 0 0 0 163 0 326 0 END SMILES for NP0014279 (Gageopeptin B)[H]OC(=O)C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)C([H])([H])[C@]([H])(OC(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0014279 (Gageopeptin B)InChI=1S/C52H91N7O13/c1-12-34(10)21-19-17-15-13-14-16-18-20-22-36-28-42(60)54-37(23-24-43(61)62)47(66)59-45(33(8)9)51(70)57-38(25-30(2)3)48(67)53-35(11)46(65)55-40(29-44(63)64)50(69)56-39(26-31(4)5)49(68)58-41(27-32(6)7)52(71)72-36/h30-41,45H,12-29H2,1-11H3,(H,53,67)(H,54,60)(H,55,65)(H,56,69)(H,57,70)(H,58,68)(H,59,66)(H,61,62)(H,63,64)/t34-,35+,36-,37+,38+,39+,40-,41-,45-/m1/s1 3D Structure for NP0014279 (Gageopeptin B) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C52H91N7O13 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1022.3360 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1021.66749 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(3R,6S,9R,12S,15S,18R,21S,25R)-9-(carboxymethyl)-12-methyl-3,6,15-tris(2-methylpropyl)-25-[(11R)-11-methyltridecyl]-2,5,8,11,14,17,20,23-octaoxo-18-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-21-yl]propanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-[(3R,6S,9R,12S,15S,18R,21S,25R)-9-(carboxymethyl)-18-isopropyl-12-methyl-3,6,15-tris(2-methylpropyl)-25-[(11R)-11-methyltridecyl]-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-21-yl]propanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)CCCCCCCCCC[C@@H]1CC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)O1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C52H91N7O13/c1-12-34(10)21-19-17-15-13-14-16-18-20-22-36-28-42(60)54-37(23-24-43(61)62)47(66)59-45(33(8)9)51(70)57-38(25-30(2)3)48(67)53-35(11)46(65)55-40(29-44(63)64)50(69)56-39(26-31(4)5)49(68)58-41(27-32(6)7)52(71)72-36/h30-41,45H,12-29H2,1-11H3,(H,53,67)(H,54,60)(H,55,65)(H,56,69)(H,57,70)(H,58,68)(H,59,66)(H,61,62)(H,63,64)/t34?,35-,36+,37-,38-,39-,40+,41+,45+/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZJBYJHYERISUES-HNAGHXPISA-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 | NPA020188 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78439864 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588719 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
