Showing NP-Card for IB-01212 (NP0006288)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:20:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:54:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0006288 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | IB-01212 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | IB-01212 is found in Clonostachys. IB-01212 was first documented in 2006 (PMID: 16626111). Based on a literature review very few articles have been published on (2S)-N-[(3S,6S,9S,13S,16S,19S)-3,13-dibenzyl-19-{[(2S)-2-(dimethylamino)-1-hydroxy-4-methylpentylidene]amino}-4,7,14,17-tetramethyl-6,16-bis(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-1,11-dioxa-4,7,14,17-tetraazacycloicosan-9-yl]-2-(dimethylamino)-4-methylpentanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0006288 (IB-01212)
Mrv1652307012119043D
162164 0 0 0 0 999 V2000
9.2529 0.7355 2.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9616 -0.6724 2.1213 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0220 -1.2199 1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5912 -1.0032 1.6886 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0322 -0.3039 0.5056 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6659 -0.8605 0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5300 -2.1046 0.3056 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5558 -0.0798 -0.1460 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2394 -0.6896 -0.4283 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2775 -0.4689 0.6772 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0032 -0.9572 0.5736 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4259 -1.8653 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3759 -1.4711 -1.1791 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6405 -3.3467 -0.2118 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2475 -3.9761 -1.5072 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4293 -5.4138 -1.6635 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6987 -5.8932 -2.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9645 -7.2183 -2.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9716 -8.1508 -2.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2706 -7.6924 -1.7333 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5614 -6.3520 -1.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1595 -3.9343 1.0098 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7141 -5.2790 1.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7153 -3.4063 1.9787 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2347 -3.4880 3.1907 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0353 -2.7874 1.9426 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9150 -3.0467 0.7859 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2035 -4.5578 0.7555 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9143 -4.9920 2.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0821 -4.9209 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1279 -1.4795 2.5655 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6952 -1.4186 4.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5693 -0.2730 2.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5828 0.7374 2.8633 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0440 0.0786 0.6977 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4955 0.2905 0.6789 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3281 -0.2693 -0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7775 -0.9996 -1.1874 O 0 0 0 0 0 0 0 0 0 0 0 0
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-8.6509 0.1514 -2.1182 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.3742 1.3176 -1.5356 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4449 -1.0993 -1.7705 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3042 0.8486 0.5176 N 0 0 2 0 0 0 0 0 0 0 0 0
-6.8342 2.1862 0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3922 0.4078 1.8733 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4669 1.4800 0.3710 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1245 1.4113 0.5819 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1503 2.1336 1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2366 1.9149 2.3179 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5328 3.2313 0.3987 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5585 4.5390 1.0797 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6687 5.2126 1.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2249 6.2004 0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3962 6.8474 0.9755 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0808 6.5346 2.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5541 5.5565 2.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3837 4.9095 2.6082 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2683 3.1924 -0.9929 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8618 3.9305 -1.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0347 2.4524 -1.9368 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3806 1.9559 -2.9170 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4804 2.1916 -1.9209 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2516 3.1645 -2.7785 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1435 4.5955 -2.3937 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6557 4.8957 -0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9176 5.5022 -3.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7755 0.8626 -2.4609 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0021 0.8446 -3.9211 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8564 -0.3487 -1.7806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5198 -1.3631 -2.5213 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0286 1.1126 0.5215 N 0 0 2 0 0 0 0 0 0 0 0 0
6.2241 1.7437 1.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9529 1.7682 -0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0778 1.4076 1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3604 0.7710 2.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6795 1.0793 3.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1402 -1.2831 3.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8629 -2.3118 1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0594 -0.6757 0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0332 -1.1078 1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9159 -0.8358 2.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.6440 -0.6235 -0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6693 0.9461 -0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4808 -1.8043 -0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7028 -0.8995 1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3172 0.6394 0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7825 -3.4298 -0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7733 -3.6373 -1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9157 -3.4918 -2.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4638 -5.1193 -2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9480 -7.5411 -2.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1677 -9.2162 -2.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0854 -8.4080 -1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0409 -6.0734 1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5855 -5.5389 0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1040 -5.2321 2.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6254 -3.4391 2.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5101 -2.8267 -0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8662 -2.5445 0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2762 -5.1232 0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5093 -4.1635 2.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1900 -5.4000 2.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6002 -5.8360 1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9069 -5.9883 -0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9318 -4.2383 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1577 -4.8524 -0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3765 -0.7091 4.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6344 -1.1585 4.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8616 -2.4030 4.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8914 0.8805 1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2030 -1.1185 -0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8155 -0.8747 -2.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6919 0.8812 -2.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7741 0.2453 -3.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4304 1.2712 -0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4005 1.4230 -1.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8500 2.2565 -1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.4660 -0.9431 -2.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6117 -1.1997 -0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6117 2.9310 0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9320 2.2406 -0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5521 2.5383 1.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7900 -0.4991 2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0198 1.2192 2.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4201 0.1914 2.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0747 2.1728 0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7055 1.6374 -0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6553 2.8756 0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1827 5.2786 0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1767 4.4898 2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7455 6.5032 -0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7816 7.6124 0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0162 7.0407 2.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0954 5.3114 3.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9872 4.1461 3.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2553 3.3601 -2.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5833 4.9002 -1.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7289 3.9194 -0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8716 2.2582 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9544 3.1121 -3.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3344 2.9000 -2.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1032 4.9888 -2.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2103 5.8575 -0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5197 4.0903 -0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7778 5.0389 -1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9934 5.3321 -3.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5341 5.3219 -4.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6685 6.5603 -3.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1702 -0.2049 -4.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9511 1.3737 -4.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2071 1.3486 -4.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6591 2.6086 1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8554 2.1647 2.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5601 1.0026 1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6193 1.1122 -1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9975 2.1509 -0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2652 2.6490 -0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 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
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12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
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19 20 1 0 0 0 0
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31 32 1 0 0 0 0
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57 58 2 0 0 0 0
51 59 1 0 0 0 0
59 60 1 0 0 0 0
59 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
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65 66 1 0 0 0 0
65 67 1 0 0 0 0
63 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 2 0 0 0 0
5 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
70 9 1 0 0 0 0
21 16 1 0 0 0 0
58 53 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
2 78 1 1 0 0 0
3 79 1 0 0 0 0
3 80 1 0 0 0 0
3 81 1 0 0 0 0
4 82 1 0 0 0 0
4 83 1 0 0 0 0
5 84 1 6 0 0 0
8 85 1 0 0 0 0
9 86 1 6 0 0 0
10 87 1 0 0 0 0
10 88 1 0 0 0 0
14 89 1 1 0 0 0
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17 92 1 0 0 0 0
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35113 1 6 0 0 0
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74162 1 0 0 0 0
M END
3D MOL for NP0006288 (IB-01212)
RDKit 3D
162164 0 0 0 0 0 0 0 0999 V2000
9.2529 0.7355 2.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9616 -0.6724 2.1213 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0220 -1.2199 1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5912 -1.0032 1.6886 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0322 -0.3039 0.5056 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6659 -0.8605 0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5300 -2.1046 0.3056 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5558 -0.0798 -0.1460 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2394 -0.6896 -0.4283 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2775 -0.4689 0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0032 -0.9572 0.5736 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4259 -1.8653 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3759 -1.4711 -1.1791 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6405 -3.3467 -0.2118 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2475 -3.9761 -1.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4293 -5.4138 -1.6635 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6987 -5.8932 -2.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9645 -7.2183 -2.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9716 -8.1508 -2.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2706 -7.6924 -1.7333 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5614 -6.3520 -1.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1595 -3.9343 1.0098 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7141 -5.2790 1.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7153 -3.4063 1.9787 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2347 -3.4880 3.1907 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0353 -2.7874 1.9426 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9150 -3.0467 0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2035 -4.5578 0.7555 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9143 -4.9920 2.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0821 -4.9209 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1279 -1.4795 2.5655 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6952 -1.4186 4.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5693 -0.2730 2.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5828 0.7374 2.8633 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0440 0.0786 0.6977 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4955 0.2905 0.6789 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3281 -0.2693 -0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.8008 -0.1153 -0.4001 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2125 0.0226 -1.8221 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6509 0.1514 -2.1182 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.3742 1.3176 -1.5356 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4449 -1.0993 -1.7705 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3042 0.8486 0.5176 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8342 2.1862 0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3922 0.4078 1.8733 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4669 1.4800 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2366 1.9149 2.3179 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5328 3.2313 0.3987 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5585 4.5390 1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6687 5.2126 1.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.4804 2.1916 -1.9209 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.9176 5.5022 -3.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7755 0.8626 -2.4609 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.6553 2.8756 0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.9975 2.1509 -0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2652 2.6490 -0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
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6 7 2 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
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14 22 1 0
22 23 1 0
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44 45 1 0
44 46 1 0
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49 51 1 0
51 52 1 0
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70 9 1 0
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8 85 1 0
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10 87 1 0
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14 89 1 1
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26100 1 1
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30107 1 0
30108 1 0
30109 1 0
32110 1 0
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35113 1 6
36114 1 0
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41118 1 6
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42120 1 0
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69155 1 0
69156 1 0
73157 1 0
73158 1 0
73159 1 0
74160 1 0
74161 1 0
74162 1 0
M END
3D SDF for NP0006288 (IB-01212)
Mrv1652307012119043D
162164 0 0 0 0 999 V2000
9.2529 0.7355 2.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9616 -0.6724 2.1213 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0220 -1.2199 1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5912 -1.0032 1.6886 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0322 -0.3039 0.5056 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6659 -0.8605 0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5300 -2.1046 0.3056 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5558 -0.0798 -0.1460 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2394 -0.6896 -0.4283 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2775 -0.4689 0.6772 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0032 -0.9572 0.5736 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4259 -1.8653 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3759 -1.4711 -1.1791 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6405 -3.3467 -0.2118 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2475 -3.9761 -1.5072 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4293 -5.4138 -1.6635 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6987 -5.8932 -2.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9645 -7.2183 -2.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9716 -8.1508 -2.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1595 -3.9343 1.0098 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7141 -5.2790 1.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2366 1.9149 2.3179 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5328 3.2313 0.3987 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5585 4.5390 1.0797 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.2683 3.1924 -0.9929 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.0347 2.4524 -1.9368 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3806 1.9559 -2.9170 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4804 2.1916 -1.9209 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2516 3.1645 -2.7785 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1435 4.5955 -2.3937 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6557 4.8957 -0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9176 5.5022 -3.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7755 0.8626 -2.4609 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0021 0.8446 -3.9211 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8564 -0.3487 -1.7806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5198 -1.3631 -2.5213 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0286 1.1126 0.5215 N 0 0 2 0 0 0 0 0 0 0 0 0
6.2241 1.7437 1.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9529 1.7682 -0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0778 1.4076 1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3604 0.7710 2.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6795 1.0793 3.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1402 -1.2831 3.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.0594 -0.6757 0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4808 -1.8043 -0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7028 -0.8995 1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3172 0.6394 0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1040 -5.2321 2.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6553 2.8756 0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1827 5.2786 0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1767 4.4898 2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7455 6.5032 -0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7816 7.6124 0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0162 7.0407 2.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0954 5.3114 3.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9872 4.1461 3.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2553 3.3601 -2.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5833 4.9002 -1.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7289 3.9194 -0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8716 2.2582 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9544 3.1121 -3.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3344 2.9000 -2.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1032 4.9888 -2.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2103 5.8575 -0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5197 4.0903 -0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7778 5.0389 -1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9934 5.3321 -3.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5341 5.3219 -4.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6685 6.5603 -3.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1702 -0.2049 -4.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9511 1.3737 -4.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2071 1.3486 -4.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6591 2.6086 1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8554 2.1647 2.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5601 1.0026 1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6193 1.1122 -1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9975 2.1509 -0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2652 2.6490 -0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
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6 7 2 0 0 0 0
6 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 2 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
14 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
26 31 1 0 0 0 0
31 32 1 0 0 0 0
31 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 2 0 0 0 0
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40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
39 44 1 0 0 0 0
44 45 1 0 0 0 0
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35 47 1 0 0 0 0
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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
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
51 59 1 0 0 0 0
59 60 1 0 0 0 0
59 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 1 0 0 0 0
65 67 1 0 0 0 0
63 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 2 0 0 0 0
5 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
70 9 1 0 0 0 0
21 16 1 0 0 0 0
58 53 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
2 78 1 1 0 0 0
3 79 1 0 0 0 0
3 80 1 0 0 0 0
3 81 1 0 0 0 0
4 82 1 0 0 0 0
4 83 1 0 0 0 0
5 84 1 6 0 0 0
8 85 1 0 0 0 0
9 86 1 6 0 0 0
10 87 1 0 0 0 0
10 88 1 0 0 0 0
14 89 1 1 0 0 0
15 90 1 0 0 0 0
15 91 1 0 0 0 0
17 92 1 0 0 0 0
18 93 1 0 0 0 0
19 94 1 0 0 0 0
20 95 1 0 0 0 0
21 96 1 0 0 0 0
23 97 1 0 0 0 0
23 98 1 0 0 0 0
23 99 1 0 0 0 0
26100 1 1 0 0 0
27101 1 0 0 0 0
27102 1 0 0 0 0
28103 1 6 0 0 0
29104 1 0 0 0 0
29105 1 0 0 0 0
29106 1 0 0 0 0
30107 1 0 0 0 0
30108 1 0 0 0 0
30109 1 0 0 0 0
32110 1 0 0 0 0
32111 1 0 0 0 0
32112 1 0 0 0 0
35113 1 6 0 0 0
36114 1 0 0 0 0
39115 1 1 0 0 0
40116 1 0 0 0 0
40117 1 0 0 0 0
41118 1 6 0 0 0
42119 1 0 0 0 0
42120 1 0 0 0 0
42121 1 0 0 0 0
43122 1 0 0 0 0
43123 1 0 0 0 0
43124 1 0 0 0 0
45125 1 0 0 0 0
45126 1 0 0 0 0
45127 1 0 0 0 0
46128 1 0 0 0 0
46129 1 0 0 0 0
46130 1 0 0 0 0
47131 1 0 0 0 0
47132 1 0 0 0 0
51133 1 6 0 0 0
52134 1 0 0 0 0
52135 1 0 0 0 0
54136 1 0 0 0 0
55137 1 0 0 0 0
56138 1 0 0 0 0
57139 1 0 0 0 0
58140 1 0 0 0 0
60141 1 0 0 0 0
60142 1 0 0 0 0
60143 1 0 0 0 0
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65147 1 1 0 0 0
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66149 1 0 0 0 0
66150 1 0 0 0 0
67151 1 0 0 0 0
67152 1 0 0 0 0
67153 1 0 0 0 0
69154 1 0 0 0 0
69155 1 0 0 0 0
69156 1 0 0 0 0
73157 1 0 0 0 0
73158 1 0 0 0 0
73159 1 0 0 0 0
74160 1 0 0 0 0
74161 1 0 0 0 0
74162 1 0 0 0 0
M END
> <DATABASE_ID>
NP0006288
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]N(C(=O)[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]1([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)OC([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)OC1([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C56H88N8O10/c1-35(2)27-43(59(9)10)49(65)57-41-33-73-55(71)47(31-39-23-19-17-20-24-39)63(15)54(70)46(30-38(7)8)62(14)52(68)42(58-50(66)44(60(11)12)28-36(3)4)34-74-56(72)48(32-40-25-21-18-22-26-40)64(16)53(69)45(29-37(5)6)61(13)51(41)67/h17-26,35-38,41-48H,27-34H2,1-16H3,(H,57,65)(H,58,66)/t41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
> <INCHI_KEY>
XTOBKTSIRIHFRH-VTWSTLNFSA-N
> <FORMULA>
C56H88N8O10
> <MOLECULAR_WEIGHT>
1033.366
> <EXACT_MASS>
1032.662341066
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
162
> <JCHEM_AVERAGE_POLARIZABILITY>
114.36022626794397
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-N-[(3S,9S,13S,16S,19S)-3,13-dibenzyl-19-[(2S)-2-(dimethylamino)-4-methylpentanamido]-4,7,14,17-tetramethyl-6,16-bis(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-1,11-dioxa-4,7,14,17-tetraazacycloicosan-9-yl]-2-(dimethylamino)-4-methylpentanamide
> <ALOGPS_LOGP>
4.77
> <JCHEM_LOGP>
5.713639987999997
> <ALOGPS_LOGS>
-5.38
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
12.388549789677391
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.788247013710295
> <JCHEM_PKA_STRONGEST_BASIC>
8.102214670227559
> <JCHEM_POLAR_SURFACE_AREA>
198.52
> <JCHEM_REFRACTIVITY>
284.5398000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.31e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(3S,9S,13S,16S,19S)-3,13-dibenzyl-19-[(2S)-2-(dimethylamino)-4-methylpentanamido]-4,7,14,17-tetramethyl-6,16-bis(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-1,11-dioxa-4,7,14,17-tetraazacycloicosan-9-yl]-2-(dimethylamino)-4-methylpentanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0006288 (IB-01212)
RDKit 3D
162164 0 0 0 0 0 0 0 0999 V2000
9.2529 0.7355 2.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9616 -0.6724 2.1213 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0220 -1.2199 1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5912 -1.0032 1.6886 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0322 -0.3039 0.5056 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6659 -0.8605 0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5300 -2.1046 0.3056 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5558 -0.0798 -0.1460 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2394 -0.6896 -0.4283 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2775 -0.4689 0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0032 -0.9572 0.5736 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4259 -1.8653 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3759 -1.4711 -1.1791 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6405 -3.3467 -0.2118 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2475 -3.9761 -1.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4293 -5.4138 -1.6635 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6987 -5.8932 -2.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9645 -7.2183 -2.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9716 -8.1508 -2.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2706 -7.6924 -1.7333 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5614 -6.3520 -1.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1595 -3.9343 1.0098 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7141 -5.2790 1.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7153 -3.4063 1.9787 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2347 -3.4880 3.1907 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0353 -2.7874 1.9426 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9150 -3.0467 0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2035 -4.5578 0.7555 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9143 -4.9920 2.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0821 -4.9209 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1279 -1.4795 2.5655 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6952 -1.4186 4.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5693 -0.2730 2.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5828 0.7374 2.8633 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0440 0.0786 0.6977 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4955 0.2905 0.6789 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3281 -0.2693 -0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7775 -0.9996 -1.1874 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8008 -0.1153 -0.4001 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2125 0.0226 -1.8221 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6509 0.1514 -2.1182 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.3742 1.3176 -1.5356 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4449 -1.0993 -1.7705 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3042 0.8486 0.5176 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8342 2.1862 0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3922 0.4078 1.8733 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4669 1.4800 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1245 1.4113 0.5819 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1503 2.1336 1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2366 1.9149 2.3179 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5328 3.2313 0.3987 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5585 4.5390 1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6687 5.2126 1.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2249 6.2004 0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3962 6.8474 0.9755 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0808 6.5346 2.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5541 5.5565 2.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3837 4.9095 2.6082 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2683 3.1924 -0.9929 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8618 3.9305 -1.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0347 2.4524 -1.9368 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3806 1.9559 -2.9170 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4804 2.1916 -1.9209 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2516 3.1645 -2.7785 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1435 4.5955 -2.3937 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6557 4.8957 -0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9176 5.5022 -3.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7755 0.8626 -2.4609 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0021 0.8446 -3.9211 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8564 -0.3487 -1.7806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5198 -1.3631 -2.5213 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0286 1.1126 0.5215 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2241 1.7437 1.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9529 1.7682 -0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0778 1.4076 1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3604 0.7710 2.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6795 1.0793 3.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1402 -1.2831 3.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8629 -2.3118 1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0594 -0.6757 0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0332 -1.1078 1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9159 -0.8358 2.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5637 -2.1137 1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6440 -0.6235 -0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6693 0.9461 -0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4808 -1.8043 -0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7028 -0.8995 1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3172 0.6394 0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7825 -3.4298 -0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7733 -3.6373 -1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9157 -3.4918 -2.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4638 -5.1193 -2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9480 -7.5411 -2.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1677 -9.2162 -2.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0854 -8.4080 -1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5642 -6.0667 -1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0409 -6.0734 1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5855 -5.5389 0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1040 -5.2321 2.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6254 -3.4391 2.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5101 -2.8267 -0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8662 -2.5445 0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2762 -5.1232 0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5093 -4.1635 2.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1900 -5.4000 2.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6002 -5.8360 1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9069 -5.9883 -0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9318 -4.2383 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1577 -4.8524 -0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3765 -0.7091 4.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6344 -1.1585 4.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8616 -2.4030 4.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7094 -0.5395 -0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8914 0.8805 1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2030 -1.1185 -0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8155 -0.8747 -2.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6919 0.8812 -2.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7741 0.2453 -3.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4304 1.2712 -0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4005 1.4230 -1.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8500 2.2565 -1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0365 -2.0083 -2.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4660 -0.9431 -2.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6117 -1.1997 -0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6117 2.9310 0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9320 2.2406 -0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5521 2.5383 1.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7900 -0.4991 2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0198 1.2192 2.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4201 0.1914 2.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0747 2.1728 0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7055 1.6374 -0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6553 2.8756 0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1827 5.2786 0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1767 4.4898 2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7455 6.5032 -0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7816 7.6124 0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0162 7.0407 2.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0954 5.3114 3.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9872 4.1461 3.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2553 3.3601 -2.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5833 4.9002 -1.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7289 3.9194 -0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8716 2.2582 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9544 3.1121 -3.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3344 2.9000 -2.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1032 4.9888 -2.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2103 5.8575 -0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5197 4.0903 -0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7778 5.0389 -1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9934 5.3321 -3.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5341 5.3219 -4.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6685 6.5603 -3.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1702 -0.2049 -4.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9511 1.3737 -4.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2071 1.3486 -4.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6591 2.6086 1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8554 2.1647 2.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5601 1.0026 1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6193 1.1122 -1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9975 2.1509 -0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2652 2.6490 -0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
14 22 1 0
22 23 1 0
22 24 1 0
24 25 2 0
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26 27 1 0
27 28 1 0
28 29 1 0
28 30 1 0
26 31 1 0
31 32 1 0
31 33 1 0
33 34 2 0
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35 36 1 0
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40 41 1 0
41 42 1 0
41 43 1 0
39 44 1 0
44 45 1 0
44 46 1 0
35 47 1 0
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49 51 1 0
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51 59 1 0
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61 63 1 0
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70 71 2 0
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21 16 1 0
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1 75 1 0
1 76 1 0
1 77 1 0
2 78 1 1
3 79 1 0
3 80 1 0
3 81 1 0
4 82 1 0
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5 84 1 6
8 85 1 0
9 86 1 6
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10 88 1 0
14 89 1 1
15 90 1 0
15 91 1 0
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26100 1 1
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39115 1 1
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41118 1 6
42119 1 0
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42121 1 0
43122 1 0
43123 1 0
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45125 1 0
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45127 1 0
46128 1 0
46129 1 0
46130 1 0
47131 1 0
47132 1 0
51133 1 6
52134 1 0
52135 1 0
54136 1 0
55137 1 0
56138 1 0
57139 1 0
58140 1 0
60141 1 0
60142 1 0
60143 1 0
63144 1 1
64145 1 0
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65147 1 1
66148 1 0
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66150 1 0
67151 1 0
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67153 1 0
69154 1 0
69155 1 0
69156 1 0
73157 1 0
73158 1 0
73159 1 0
74160 1 0
74161 1 0
74162 1 0
M END
PDB for NP0006288 (IB-01212)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 9.253 0.736 2.511 0.00 0.00 C+0 HETATM 2 C UNK 0 8.962 -0.672 2.121 0.00 0.00 C+0 HETATM 3 C UNK 0 10.022 -1.220 1.165 0.00 0.00 C+0 HETATM 4 C UNK 0 7.591 -1.003 1.689 0.00 0.00 C+0 HETATM 5 C UNK 0 7.032 -0.304 0.506 0.00 0.00 C+0 HETATM 6 C UNK 0 5.666 -0.861 0.216 0.00 0.00 C+0 HETATM 7 O UNK 0 5.530 -2.105 0.306 0.00 0.00 O+0 HETATM 8 N UNK 0 4.556 -0.080 -0.146 0.00 0.00 N+0 HETATM 9 C UNK 0 3.239 -0.690 -0.428 0.00 0.00 C+0 HETATM 10 C UNK 0 2.277 -0.469 0.677 0.00 0.00 C+0 HETATM 11 O UNK 0 1.003 -0.957 0.574 0.00 0.00 O+0 HETATM 12 C UNK 0 0.426 -1.865 -0.260 0.00 0.00 C+0 HETATM 13 O UNK 0 -0.376 -1.471 -1.179 0.00 0.00 O+0 HETATM 14 C UNK 0 0.641 -3.347 -0.212 0.00 0.00 C+0 HETATM 15 C UNK 0 0.248 -3.976 -1.507 0.00 0.00 C+0 HETATM 16 C UNK 0 0.429 -5.414 -1.664 0.00 0.00 C+0 HETATM 17 C UNK 0 1.699 -5.893 -2.043 0.00 0.00 C+0 HETATM 18 C UNK 0 1.964 -7.218 -2.256 0.00 0.00 C+0 HETATM 19 C UNK 0 0.972 -8.151 -2.103 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.271 -7.692 -1.733 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.561 -6.352 -1.512 0.00 0.00 C+0 HETATM 22 N UNK 0 0.160 -3.934 1.010 0.00 0.00 N+0 HETATM 23 C UNK 0 0.714 -5.279 1.332 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.715 -3.406 1.979 0.00 0.00 C+0 HETATM 25 O UNK 0 -0.235 -3.488 3.191 0.00 0.00 O+0 HETATM 26 C UNK 0 -2.035 -2.787 1.943 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.915 -3.047 0.786 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.204 -4.558 0.756 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.914 -4.992 2.040 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.082 -4.921 -0.407 0.00 0.00 C+0 HETATM 31 N UNK 0 -2.128 -1.480 2.566 0.00 0.00 N+0 HETATM 32 C UNK 0 -1.695 -1.419 4.004 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.569 -0.273 2.052 0.00 0.00 C+0 HETATM 34 O UNK 0 -2.583 0.737 2.863 0.00 0.00 O+0 HETATM 35 C UNK 0 -3.044 0.079 0.698 0.00 0.00 C+0 HETATM 36 N UNK 0 -4.495 0.291 0.679 0.00 0.00 N+0 HETATM 37 C UNK 0 -5.328 -0.269 -0.289 0.00 0.00 C+0 HETATM 38 O UNK 0 -4.777 -1.000 -1.187 0.00 0.00 O+0 HETATM 39 C UNK 0 -6.801 -0.115 -0.400 0.00 0.00 C+0 HETATM 40 C UNK 0 -7.213 0.023 -1.822 0.00 0.00 C+0 HETATM 41 C UNK 0 -8.651 0.151 -2.118 0.00 0.00 C+0 HETATM 42 C UNK 0 -9.374 1.318 -1.536 0.00 0.00 C+0 HETATM 43 C UNK 0 -9.445 -1.099 -1.771 0.00 0.00 C+0 HETATM 44 N UNK 0 -7.304 0.849 0.518 0.00 0.00 N+0 HETATM 45 C UNK 0 -6.834 2.186 0.370 0.00 0.00 C+0 HETATM 46 C UNK 0 -7.392 0.408 1.873 0.00 0.00 C+0 HETATM 47 C UNK 0 -2.467 1.480 0.371 0.00 0.00 C+0 HETATM 48 O UNK 0 -1.125 1.411 0.582 0.00 0.00 O+0 HETATM 49 C UNK 0 -0.150 2.134 1.138 0.00 0.00 C+0 HETATM 50 O UNK 0 0.237 1.915 2.318 0.00 0.00 O+0 HETATM 51 C UNK 0 0.533 3.231 0.399 0.00 0.00 C+0 HETATM 52 C UNK 0 0.559 4.539 1.080 0.00 0.00 C+0 HETATM 53 C UNK 0 -0.669 5.213 1.439 0.00 0.00 C+0 HETATM 54 C UNK 0 -1.225 6.200 0.650 0.00 0.00 C+0 HETATM 55 C UNK 0 -2.396 6.847 0.976 0.00 0.00 C+0 HETATM 56 C UNK 0 -3.081 6.535 2.125 0.00 0.00 C+0 HETATM 57 C UNK 0 -2.554 5.556 2.933 0.00 0.00 C+0 HETATM 58 C UNK 0 -1.384 4.910 2.608 0.00 0.00 C+0 HETATM 59 N UNK 0 0.268 3.192 -0.993 0.00 0.00 N+0 HETATM 60 C UNK 0 -0.862 3.930 -1.559 0.00 0.00 C+0 HETATM 61 C UNK 0 1.035 2.452 -1.937 0.00 0.00 C+0 HETATM 62 O UNK 0 0.381 1.956 -2.917 0.00 0.00 O+0 HETATM 63 C UNK 0 2.480 2.192 -1.921 0.00 0.00 C+0 HETATM 64 C UNK 0 3.252 3.164 -2.779 0.00 0.00 C+0 HETATM 65 C UNK 0 3.143 4.596 -2.394 0.00 0.00 C+0 HETATM 66 C UNK 0 3.656 4.896 -1.000 0.00 0.00 C+0 HETATM 67 C UNK 0 3.918 5.502 -3.350 0.00 0.00 C+0 HETATM 68 N UNK 0 2.776 0.863 -2.461 0.00 0.00 N+0 HETATM 69 C UNK 0 3.002 0.845 -3.921 0.00 0.00 C+0 HETATM 70 C UNK 0 2.856 -0.349 -1.781 0.00 0.00 C+0 HETATM 71 O UNK 0 2.520 -1.363 -2.521 0.00 0.00 O+0 HETATM 72 N UNK 0 7.029 1.113 0.522 0.00 0.00 N+0 HETATM 73 C UNK 0 6.224 1.744 1.500 0.00 0.00 C+0 HETATM 74 C UNK 0 6.953 1.768 -0.748 0.00 0.00 C+0 HETATM 75 H UNK 0 9.078 1.408 1.663 0.00 0.00 H+0 HETATM 76 H UNK 0 10.360 0.771 2.756 0.00 0.00 H+0 HETATM 77 H UNK 0 8.680 1.079 3.392 0.00 0.00 H+0 HETATM 78 H UNK 0 9.140 -1.283 3.069 0.00 0.00 H+0 HETATM 79 H UNK 0 9.863 -2.312 1.076 0.00 0.00 H+0 HETATM 80 H UNK 0 10.059 -0.676 0.220 0.00 0.00 H+0 HETATM 81 H UNK 0 11.033 -1.108 1.647 0.00 0.00 H+0 HETATM 82 H UNK 0 6.916 -0.836 2.574 0.00 0.00 H+0 HETATM 83 H UNK 0 7.564 -2.114 1.501 0.00 0.00 H+0 HETATM 84 H UNK 0 7.644 -0.624 -0.390 0.00 0.00 H+0 HETATM 85 H UNK 0 4.669 0.946 -0.221 0.00 0.00 H+0 HETATM 86 H UNK 0 3.481 -1.804 -0.374 0.00 0.00 H+0 HETATM 87 H UNK 0 2.703 -0.900 1.644 0.00 0.00 H+0 HETATM 88 H UNK 0 2.317 0.639 0.929 0.00 0.00 H+0 HETATM 89 H UNK 0 1.783 -3.430 -0.227 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.773 -3.637 -1.846 0.00 0.00 H+0 HETATM 91 H UNK 0 0.916 -3.492 -2.289 0.00 0.00 H+0 HETATM 92 H UNK 0 2.464 -5.119 -2.154 0.00 0.00 H+0 HETATM 93 H UNK 0 2.948 -7.541 -2.543 0.00 0.00 H+0 HETATM 94 H UNK 0 1.168 -9.216 -2.269 0.00 0.00 H+0 HETATM 95 H UNK 0 -1.085 -8.408 -1.602 0.00 0.00 H+0 HETATM 96 H UNK 0 -1.564 -6.067 -1.240 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.041 -6.073 1.239 0.00 0.00 H+0 HETATM 98 H UNK 0 1.585 -5.539 0.750 0.00 0.00 H+0 HETATM 99 H UNK 0 1.104 -5.232 2.405 0.00 0.00 H+0 HETATM 100 H UNK 0 -2.625 -3.439 2.760 0.00 0.00 H+0 HETATM 101 H UNK 0 -2.510 -2.827 -0.218 0.00 0.00 H+0 HETATM 102 H UNK 0 -3.866 -2.545 0.917 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.276 -5.123 0.729 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.509 -4.163 2.480 0.00 0.00 H+0 HETATM 105 H UNK 0 -3.190 -5.400 2.760 0.00 0.00 H+0 HETATM 106 H UNK 0 -4.600 -5.836 1.774 0.00 0.00 H+0 HETATM 107 H UNK 0 -3.907 -5.988 -0.726 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.932 -4.238 -1.283 0.00 0.00 H+0 HETATM 109 H UNK 0 -5.158 -4.852 -0.161 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.377 -0.709 4.544 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.634 -1.159 4.083 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.862 -2.403 4.449 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.709 -0.540 -0.117 0.00 0.00 H+0 HETATM 114 H UNK 0 -4.891 0.881 1.435 0.00 0.00 H+0 HETATM 115 H UNK 0 -7.203 -1.119 -0.027 0.00 0.00 H+0 HETATM 116 H UNK 0 -6.816 -0.875 -2.385 0.00 0.00 H+0 HETATM 117 H UNK 0 -6.692 0.881 -2.337 0.00 0.00 H+0 HETATM 118 H UNK 0 -8.774 0.245 -3.243 0.00 0.00 H+0 HETATM 119 H UNK 0 -9.430 1.271 -0.431 0.00 0.00 H+0 HETATM 120 H UNK 0 -10.400 1.423 -1.969 0.00 0.00 H+0 HETATM 121 H UNK 0 -8.850 2.256 -1.813 0.00 0.00 H+0 HETATM 122 H UNK 0 -9.037 -2.008 -2.229 0.00 0.00 H+0 HETATM 123 H UNK 0 -10.466 -0.943 -2.218 0.00 0.00 H+0 HETATM 124 H UNK 0 -9.612 -1.200 -0.679 0.00 0.00 H+0 HETATM 125 H UNK 0 -7.612 2.931 0.070 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.932 2.241 -0.233 0.00 0.00 H+0 HETATM 127 H UNK 0 -6.552 2.538 1.412 0.00 0.00 H+0 HETATM 128 H UNK 0 -6.790 -0.499 2.030 0.00 0.00 H+0 HETATM 129 H UNK 0 -7.020 1.219 2.535 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.420 0.191 2.220 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.075 2.173 0.960 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.705 1.637 -0.704 0.00 0.00 H+0 HETATM 133 H UNK 0 1.655 2.876 0.523 0.00 0.00 H+0 HETATM 134 H UNK 0 1.183 5.279 0.480 0.00 0.00 H+0 HETATM 135 H UNK 0 1.177 4.490 2.042 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.746 6.503 -0.252 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.782 7.612 0.319 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.016 7.041 2.400 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.095 5.311 3.835 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.987 4.146 3.260 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.255 3.360 -2.467 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.583 4.900 -1.961 0.00 0.00 H+0 HETATM 143 H UNK 0 -1.729 3.919 -0.875 0.00 0.00 H+0 HETATM 144 H UNK 0 2.872 2.258 -0.915 0.00 0.00 H+0 HETATM 145 H UNK 0 2.954 3.112 -3.866 0.00 0.00 H+0 HETATM 146 H UNK 0 4.334 2.900 -2.789 0.00 0.00 H+0 HETATM 147 H UNK 0 2.103 4.989 -2.420 0.00 0.00 H+0 HETATM 148 H UNK 0 3.210 5.857 -0.635 0.00 0.00 H+0 HETATM 149 H UNK 0 3.520 4.090 -0.283 0.00 0.00 H+0 HETATM 150 H UNK 0 4.778 5.039 -1.088 0.00 0.00 H+0 HETATM 151 H UNK 0 4.993 5.332 -3.327 0.00 0.00 H+0 HETATM 152 H UNK 0 3.534 5.322 -4.389 0.00 0.00 H+0 HETATM 153 H UNK 0 3.668 6.560 -3.134 0.00 0.00 H+0 HETATM 154 H UNK 0 3.170 -0.205 -4.288 0.00 0.00 H+0 HETATM 155 H UNK 0 3.951 1.374 -4.139 0.00 0.00 H+0 HETATM 156 H UNK 0 2.207 1.349 -4.470 0.00 0.00 H+0 HETATM 157 H UNK 0 5.659 2.609 1.064 0.00 0.00 H+0 HETATM 158 H UNK 0 6.855 2.165 2.333 0.00 0.00 H+0 HETATM 159 H UNK 0 5.560 1.003 1.989 0.00 0.00 H+0 HETATM 160 H UNK 0 6.619 1.112 -1.570 0.00 0.00 H+0 HETATM 161 H UNK 0 7.997 2.151 -0.955 0.00 0.00 H+0 HETATM 162 H UNK 0 6.265 2.649 -0.725 0.00 0.00 H+0 CONECT 1 2 75 76 77 CONECT 2 1 3 4 78 CONECT 3 2 79 80 81 CONECT 4 2 5 82 83 CONECT 5 4 6 72 84 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 85 CONECT 9 8 10 70 86 CONECT 10 9 11 87 88 CONECT 11 10 12 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 22 89 CONECT 15 14 16 90 91 CONECT 16 15 17 21 CONECT 17 16 18 92 CONECT 18 17 19 93 CONECT 19 18 20 94 CONECT 20 19 21 95 CONECT 21 20 16 96 CONECT 22 14 23 24 CONECT 23 22 97 98 99 CONECT 24 22 25 26 CONECT 25 24 CONECT 26 24 27 31 100 CONECT 27 26 28 101 102 CONECT 28 27 29 30 103 CONECT 29 28 104 105 106 CONECT 30 28 107 108 109 CONECT 31 26 32 33 CONECT 32 31 110 111 112 CONECT 33 31 34 35 CONECT 34 33 CONECT 35 33 36 47 113 CONECT 36 35 37 114 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 44 115 CONECT 40 39 41 116 117 CONECT 41 40 42 43 118 CONECT 42 41 119 120 121 CONECT 43 41 122 123 124 CONECT 44 39 45 46 CONECT 45 44 125 126 127 CONECT 46 44 128 129 130 CONECT 47 35 48 131 132 CONECT 48 47 49 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 59 133 CONECT 52 51 53 134 135 CONECT 53 52 54 58 CONECT 54 53 55 136 CONECT 55 54 56 137 CONECT 56 55 57 138 CONECT 57 56 58 139 CONECT 58 57 53 140 CONECT 59 51 60 61 CONECT 60 59 141 142 143 CONECT 61 59 62 63 CONECT 62 61 CONECT 63 61 64 68 144 CONECT 64 63 65 145 146 CONECT 65 64 66 67 147 CONECT 66 65 148 149 150 CONECT 67 65 151 152 153 CONECT 68 63 69 70 CONECT 69 68 154 155 156 CONECT 70 68 71 9 CONECT 71 70 CONECT 72 5 73 74 CONECT 73 72 157 158 159 CONECT 74 72 160 161 162 CONECT 75 1 CONECT 76 1 CONECT 77 1 CONECT 78 2 CONECT 79 3 CONECT 80 3 CONECT 81 3 CONECT 82 4 CONECT 83 4 CONECT 84 5 CONECT 85 8 CONECT 86 9 CONECT 87 10 CONECT 88 10 CONECT 89 14 CONECT 90 15 CONECT 91 15 CONECT 92 17 CONECT 93 18 CONECT 94 19 CONECT 95 20 CONECT 96 21 CONECT 97 23 CONECT 98 23 CONECT 99 23 CONECT 100 26 CONECT 101 27 CONECT 102 27 CONECT 103 28 CONECT 104 29 CONECT 105 29 CONECT 106 29 CONECT 107 30 CONECT 108 30 CONECT 109 30 CONECT 110 32 CONECT 111 32 CONECT 112 32 CONECT 113 35 CONECT 114 36 CONECT 115 39 CONECT 116 40 CONECT 117 40 CONECT 118 41 CONECT 119 42 CONECT 120 42 CONECT 121 42 CONECT 122 43 CONECT 123 43 CONECT 124 43 CONECT 125 45 CONECT 126 45 CONECT 127 45 CONECT 128 46 CONECT 129 46 CONECT 130 46 CONECT 131 47 CONECT 132 47 CONECT 133 51 CONECT 134 52 CONECT 135 52 CONECT 136 54 CONECT 137 55 CONECT 138 56 CONECT 139 57 CONECT 140 58 CONECT 141 60 CONECT 142 60 CONECT 143 60 CONECT 144 63 CONECT 145 64 CONECT 146 64 CONECT 147 65 CONECT 148 66 CONECT 149 66 CONECT 150 66 CONECT 151 67 CONECT 152 67 CONECT 153 67 CONECT 154 69 CONECT 155 69 CONECT 156 69 CONECT 157 73 CONECT 158 73 CONECT 159 73 CONECT 160 74 CONECT 161 74 CONECT 162 74 MASTER 0 0 0 0 0 0 0 0 162 0 328 0 END SMILES for NP0006288 (IB-01212)[H]N(C(=O)[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]1([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)OC([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)OC1([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0006288 (IB-01212)InChI=1S/C56H88N8O10/c1-35(2)27-43(59(9)10)49(65)57-41-33-73-55(71)47(31-39-23-19-17-20-24-39)63(15)54(70)46(30-38(7)8)62(14)52(68)42(58-50(66)44(60(11)12)28-36(3)4)34-74-56(72)48(32-40-25-21-18-22-26-40)64(16)53(69)45(29-37(5)6)61(13)51(41)67/h17-26,35-38,41-48H,27-34H2,1-16H3,(H,57,65)(H,58,66)/t41-,42-,43-,44-,45-,46-,47-,48-/m0/s1 3D Structure for NP0006288 (IB-01212) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C56H88N8O10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1033.3660 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1032.66234 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-N-[(3S,9S,13S,16S,19S)-3,13-dibenzyl-19-[(2S)-2-(dimethylamino)-4-methylpentanamido]-4,7,14,17-tetramethyl-6,16-bis(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-1,11-dioxa-4,7,14,17-tetraazacycloicosan-9-yl]-2-(dimethylamino)-4-methylpentanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-N-[(3S,9S,13S,16S,19S)-3,13-dibenzyl-19-[(2S)-2-(dimethylamino)-4-methylpentanamido]-4,7,14,17-tetramethyl-6,16-bis(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-1,11-dioxa-4,7,14,17-tetraazacycloicosan-9-yl]-2-(dimethylamino)-4-methylpentanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)C[C@H](N(C)C)C(=O)N[C@H]1COC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](COC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](CC(C)C)N(C)C1=O)NC(=O)[C@H](CC(C)C)N(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C56H88N8O10/c1-35(2)27-43(59(9)10)49(65)57-41-33-73-55(71)47(31-39-23-19-17-20-24-39)63(15)54(70)46(30-38(7)8)62(14)52(68)42(58-50(66)44(60(11)12)28-36(3)4)34-74-56(72)48(32-40-25-21-18-22-26-40)64(16)53(69)45(29-37(5)6)61(13)51(41)67/h17-26,35-38,41-48H,27-34H2,1-16H3,(H,57,65)(H,58,66)/t41-,42-,43-,44-,45-,46-,47-,48-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XTOBKTSIRIHFRH-VTWSTLNFSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | NPA009714 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 9695702 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 11520915 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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