Showing NP-Card for Aureobasidin T1 (NP0022345)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:32:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:38:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022345 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Aureobasidin T1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Aureobasidin T1 is found in Aureobasidium and Aureobasidium pullulans. Based on a literature review very few articles have been published on (3S,6S,9S,12S,15R,18S,21S,24S,29aS)-21,24-dibenzyl-3-[(2R)-butan-2-yl]-15-[(2S)-butan-2-yl]-1,7,19-trihydroxy-12-(2-hydroxypropan-2-yl)-5,11,17,23-tetramethyl-9-(2-methylpropyl)-6,18-bis(propan-2-yl)-3H,4H,5H,6H,9H,10H,11H,12H,13H,15H,16H,17H,18H,21H,22H,23H,24H,25H,27H,28H,29H,29aH-pyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-4,10,13,16,22,25-hexone. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022345 (Aureobasidin T1)
Mrv1652307042108063D
171174 0 0 0 0 999 V2000
4.0442 -6.4294 1.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2542 -6.5020 2.2992 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8003 -6.2510 2.1557 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1440 -7.2047 1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4505 -4.7958 1.8607 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9501 -4.2530 0.7307 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2556 -3.1616 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2547 -2.4660 -0.4697 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5207 -2.4945 -0.3031 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1952 -3.0620 -1.5438 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2027 -3.5517 -2.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1481 -4.1983 -1.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9971 -2.0903 -2.1836 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4170 -2.0947 0.7356 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4119 -2.7421 2.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4044 -1.0799 0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6035 -1.4176 0.9719 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2512 0.2914 0.0779 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2507 1.1912 0.7290 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2185 1.4379 2.1617 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3668 0.3451 3.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3935 2.4112 2.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8936 0.8131 0.2038 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1053 1.4635 -0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9268 0.9595 -0.9087 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3688 2.6480 -1.5683 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5266 2.5478 -2.4821 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2706 1.3489 -3.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6607 3.7351 -3.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5003 3.8288 -0.7414 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7909 4.4510 -0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4046 4.4236 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5936 4.8489 1.1092 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0259 4.5931 -0.6250 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8993 6.0218 -1.1722 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9312 6.2762 -2.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0124 7.0610 -0.0961 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8773 8.4188 -0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1368 4.4380 0.4976 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8881 3.5138 0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7835 2.7079 1.7175 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1314 3.2865 -0.0580 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3571 4.1967 -1.2148 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9088 5.4466 -0.6331 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0176 5.1662 0.8806 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2101 3.7063 0.8500 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1083 2.7894 1.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2646 2.8968 2.6804 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8170 1.7780 0.6736 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0717 2.4144 0.1139 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0158 2.9255 1.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8889 4.1987 1.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7668 4.7314 2.5288 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8027 3.9118 2.9347 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9698 2.6276 2.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0628 2.1589 1.5403 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0482 0.5356 1.3687 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2315 0.6237 2.8333 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1171 -0.7402 0.7438 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1871 -1.4112 0.9748 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0831 -1.3671 -0.1391 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4406 -1.3155 -1.5766 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6642 -1.9923 -2.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6478 -3.2854 -2.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8104 -3.8901 -2.8526 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0193 -3.2332 -2.8122 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0793 -1.9305 -2.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9018 -1.3486 -1.9715 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0651 -2.7746 0.2890 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0896 -3.4955 0.9369 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3156 -3.8130 2.1801 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7489 -3.9878 0.3911 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9199 -4.5676 -0.9629 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6931 -5.0831 -1.6495 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0032 -5.6099 -1.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1759 -4.8668 1.3916 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0647 -6.0250 1.7107 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0111 -4.7737 2.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2008 -4.6266 3.4475 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4282 -5.9387 0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3417 -7.4652 0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9677 -5.8792 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4211 -7.5387 2.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7285 -5.8304 3.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3714 -6.4100 3.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5299 -7.9186 1.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9370 -7.8140 0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5146 -6.6800 0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9271 -4.2656 2.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2196 -1.4336 -0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3278 -2.8791 -2.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9042 -4.6100 -2.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7175 -3.5475 -3.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6944 -5.1664 -1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5844 -4.1558 -0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0396 -4.1187 -1.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0642 -2.3662 -3.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6603 -2.1944 2.6619 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3847 -2.6353 2.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1000 -3.7797 1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5436 0.2440 -1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2584 0.7404 0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2526 2.1631 0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3278 2.1101 2.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5404 -0.3600 3.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3882 -0.0956 3.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3328 0.8653 4.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4616 2.4645 3.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2929 1.9259 2.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1660 3.3997 2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5042 0.6367 1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4605 2.8876 -2.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5018 2.3358 -2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4852 1.6589 -4.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0227 0.4533 -2.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2018 1.2634 -4.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1119 3.5141 -4.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2862 4.6862 -2.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7515 3.9075 -3.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6133 4.0355 -1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7731 5.5615 -0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0919 4.3131 0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8462 3.9146 -1.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0898 6.1478 -1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5307 7.0448 -2.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0125 5.3421 -2.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9102 6.5686 -1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9467 6.9982 0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1018 6.9897 0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2218 8.3653 -1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4676 9.1505 -0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8797 8.7810 -1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3244 5.1436 1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2518 2.2090 -0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1357 3.6834 -1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4929 4.3021 -1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9480 5.5958 -1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2761 6.3050 -0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0442 5.3822 1.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8532 5.7191 1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1783 1.4941 -0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6965 3.2840 -0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5563 1.7550 -0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0783 4.8653 1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6499 5.7442 2.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5132 4.2965 3.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8124 2.0073 2.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2271 1.1378 1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8787 1.4191 3.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6579 -0.3171 3.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2043 0.6725 3.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0823 -0.8892 -0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5139 -0.2456 -1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6148 -1.7301 -2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6808 -3.8034 -2.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7830 -4.9139 -3.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9561 -3.7074 -3.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0310 -1.3797 -2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9418 -0.3253 -1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9998 -3.2477 0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1899 -3.0383 0.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2785 -3.7048 -1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7518 -6.2095 -1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2156 -4.9357 -1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4995 -4.5923 -2.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1860 -5.6590 -2.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7160 -6.6266 -0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9774 -5.2562 -0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0819 -5.8869 1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0302 -6.2054 2.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7057 -6.9657 1.2661 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 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 6 0 0 0
9 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
18 23 1 0 0 0 0
23 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
27 29 1 0 0 0 0
26 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
34 39 1 0 0 0 0
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67 68 2 0 0 0 0
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70 71 2 0 0 0 0
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78 5 1 0 0 0 0
46 42 1 0 0 0 0
56 51 1 0 0 0 0
68 63 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
2 83 1 0 0 0 0
2 84 1 0 0 0 0
3 85 1 1 0 0 0
4 86 1 0 0 0 0
4 87 1 0 0 0 0
4 88 1 0 0 0 0
5 89 1 1 0 0 0
9 90 1 6 0 0 0
11 91 1 0 0 0 0
11 92 1 0 0 0 0
11 93 1 0 0 0 0
12 94 1 0 0 0 0
12 95 1 0 0 0 0
12 96 1 0 0 0 0
13 97 1 0 0 0 0
15 98 1 0 0 0 0
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15100 1 0 0 0 0
18101 1 6 0 0 0
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26112 1 6 0 0 0
27113 1 1 0 0 0
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28116 1 0 0 0 0
29117 1 0 0 0 0
29118 1 0 0 0 0
29119 1 0 0 0 0
31120 1 0 0 0 0
31121 1 0 0 0 0
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34123 1 6 0 0 0
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49141 1 6 0 0 0
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58151 1 0 0 0 0
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65156 1 0 0 0 0
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77170 1 0 0 0 0
77171 1 0 0 0 0
M END
3D MOL for NP0022345 (Aureobasidin T1)
RDKit 3D
171174 0 0 0 0 0 0 0 0999 V2000
4.0442 -6.4294 1.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2542 -6.5020 2.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8003 -6.2510 2.1557 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1440 -7.2047 1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4505 -4.7958 1.8607 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9501 -4.2530 0.7307 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2556 -3.1616 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2547 -2.4660 -0.4697 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5207 -2.4945 -0.3031 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1952 -3.0620 -1.5438 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2027 -3.5517 -2.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1481 -4.1983 -1.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9971 -2.0903 -2.1836 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4170 -2.0947 0.7356 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4119 -2.7421 2.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4044 -1.0799 0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6035 -1.4176 0.9719 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2512 0.2914 0.0779 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2507 1.1912 0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2185 1.4379 2.1617 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3668 0.3451 3.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3935 2.4112 2.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8936 0.8131 0.2038 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1053 1.4635 -0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9268 0.9595 -0.9087 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3688 2.6480 -1.5683 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5266 2.5478 -2.4821 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2706 1.3489 -3.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6607 3.7351 -3.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5003 3.8288 -0.7414 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7909 4.4510 -0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4046 4.4236 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5936 4.8489 1.1092 O 0 0 0 0 0 0 0 0 0 0 0 0
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77169 1 0
77170 1 0
77171 1 0
M END
3D SDF for NP0022345 (Aureobasidin T1)
Mrv1652307042108063D
171174 0 0 0 0 999 V2000
4.0442 -6.4294 1.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2542 -6.5020 2.2992 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8003 -6.2510 2.1557 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1440 -7.2047 1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4505 -4.7958 1.8607 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9501 -4.2530 0.7307 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2556 -3.1616 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2547 -2.4660 -0.4697 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5207 -2.4945 -0.3031 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1952 -3.0620 -1.5438 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2027 -3.5517 -2.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1481 -4.1983 -1.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9971 -2.0903 -2.1836 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4170 -2.0947 0.7356 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4119 -2.7421 2.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4044 -1.0799 0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6035 -1.4176 0.9719 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2512 0.2914 0.0779 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2507 1.1912 0.7290 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2185 1.4379 2.1617 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3668 0.3451 3.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3935 2.4112 2.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8936 0.8131 0.2038 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1053 1.4635 -0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9268 0.9595 -0.9087 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3688 2.6480 -1.5683 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5266 2.5478 -2.4821 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2706 1.3489 -3.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6607 3.7351 -3.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5003 3.8288 -0.7414 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7909 4.4510 -0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4046 4.4236 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5936 4.8489 1.1092 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0259 4.5931 -0.6250 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8993 6.0218 -1.1722 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9312 6.2762 -2.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0124 7.0610 -0.0961 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8773 8.4188 -0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1368 4.4380 0.4976 N 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0176 5.1662 0.8806 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.1083 2.7894 1.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3156 -3.8130 2.1801 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0032 -5.6099 -1.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.4282 -5.9387 0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.9677 -5.8792 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4211 -7.5387 2.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3714 -6.4100 3.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5299 -7.9186 1.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9370 -7.8140 0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5146 -6.6800 0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9271 -4.2656 2.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2196 -1.4336 -0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3278 -2.8791 -2.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9042 -4.6100 -2.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7175 -3.5475 -3.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6944 -5.1664 -1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5844 -4.1558 -0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0396 -4.1187 -1.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0642 -2.3662 -3.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6603 -2.1944 2.6619 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3847 -2.6353 2.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1000 -3.7797 1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5436 0.2440 -1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2584 0.7404 0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2526 2.1631 0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3278 2.1101 2.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5404 -0.3600 3.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3882 -0.0956 3.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3328 0.8653 4.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4616 2.4645 3.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2929 1.9259 2.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1660 3.3997 2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5042 0.6367 1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4605 2.8876 -2.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5018 2.3358 -2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4852 1.6589 -4.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0227 0.4533 -2.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2018 1.2634 -4.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1119 3.5141 -4.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2862 4.6862 -2.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7515 3.9075 -3.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6133 4.0355 -1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7731 5.5615 -0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0919 4.3131 0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8462 3.9146 -1.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0898 6.1478 -1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5307 7.0448 -2.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0125 5.3421 -2.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9102 6.5686 -1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9467 6.9982 0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1018 6.9897 0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2218 8.3653 -1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4676 9.1505 -0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8797 8.7810 -1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3244 5.1436 1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4929 4.3021 -1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2761 6.3050 -0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.0310 -1.3797 -2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7057 -6.9657 1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
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68 63 1 0 0 0 0
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11 91 1 0 0 0 0
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12 94 1 0 0 0 0
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15100 1 0 0 0 0
18101 1 6 0 0 0
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21105 1 0 0 0 0
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21107 1 0 0 0 0
22108 1 0 0 0 0
22109 1 0 0 0 0
22110 1 0 0 0 0
23111 1 0 0 0 0
26112 1 6 0 0 0
27113 1 1 0 0 0
28114 1 0 0 0 0
28115 1 0 0 0 0
28116 1 0 0 0 0
29117 1 0 0 0 0
29118 1 0 0 0 0
29119 1 0 0 0 0
31120 1 0 0 0 0
31121 1 0 0 0 0
31122 1 0 0 0 0
34123 1 6 0 0 0
35124 1 6 0 0 0
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37128 1 0 0 0 0
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38130 1 0 0 0 0
38131 1 0 0 0 0
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39133 1 0 0 0 0
42134 1 6 0 0 0
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61152 1 6 0 0 0
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75167 1 0 0 0 0
75168 1 0 0 0 0
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77170 1 0 0 0 0
77171 1 0 0 0 0
M END
> <DATABASE_ID>
NP0022345
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@]([H])(OC1=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([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])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C2([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([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])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C60H92N8O11/c1-17-38(9)46-57(75)65(14)47(36(5)6)52(70)61-42(32-35(3)4)55(73)67(16)50(60(11,12)78)59(77)79-49(39(10)18-2)58(76)66(15)48(37(7)8)53(71)62-43(33-40-26-21-19-22-27-40)54(72)64(13)45(34-41-28-23-20-24-29-41)56(74)68-31-25-30-44(68)51(69)63-46/h19-24,26-29,35-39,42-50,78H,17-18,25,30-34H2,1-16H3,(H,61,70)(H,62,71)(H,63,69)/t38-,39+,42+,43+,44+,45+,46+,47+,48+,49-,50-/m1/s1
> <INCHI_KEY>
RLMLFADXHJLPSQ-QLLGQPFOSA-N
> <FORMULA>
C60H92N8O11
> <MOLECULAR_WEIGHT>
1101.441
> <EXACT_MASS>
1100.688555814
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
171
> <JCHEM_AVERAGE_POLARIZABILITY>
122.12692217300713
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,6S,9S,12S,15R,18S,21S,24S,29aS)-21,24-dibenzyl-3-[(2R)-butan-2-yl]-15-[(2S)-butan-2-yl]-12-(2-hydroxypropan-2-yl)-5,11,17,23-tetramethyl-9-(2-methylpropyl)-6,18-bis(propan-2-yl)-octacosahydropyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-1,4,7,10,13,16,19,22,25-nonone
> <ALOGPS_LOGP>
4.91
> <JCHEM_LOGP>
5.723982301666669
> <ALOGPS_LOGS>
-5.22
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.329700938438258
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.877813881390097
> <JCHEM_PKA_STRONGEST_BASIC>
-2.5072065096225393
> <JCHEM_POLAR_SURFACE_AREA>
235.38
> <JCHEM_REFRACTIVITY>
299.69939999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.65e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S,15R,18S,21S,24S,29aS)-21,24-dibenzyl-3-[(2R)-butan-2-yl]-15-[(2S)-butan-2-yl]-12-(2-hydroxypropan-2-yl)-6,18-diisopropyl-5,11,17,23-tetramethyl-9-(2-methylpropyl)-tetradecahydro-2H-pyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-1,4,7,10,13,16,19,22,25-nonone
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022345 (Aureobasidin T1)
RDKit 3D
171174 0 0 0 0 0 0 0 0999 V2000
4.0442 -6.4294 1.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2542 -6.5020 2.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8003 -6.2510 2.1557 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1440 -7.2047 1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4505 -4.7958 1.8607 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9501 -4.2530 0.7307 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2556 -3.1616 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2547 -2.4660 -0.4697 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5207 -2.4945 -0.3031 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1952 -3.0620 -1.5438 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2027 -3.5517 -2.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1481 -4.1983 -1.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9971 -2.0903 -2.1836 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4170 -2.0947 0.7356 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4119 -2.7421 2.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4044 -1.0799 0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6035 -1.4176 0.9719 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2512 0.2914 0.0779 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2507 1.1912 0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2185 1.4379 2.1617 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3668 0.3451 3.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3935 2.4112 2.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8936 0.8131 0.2038 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1053 1.4635 -0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9268 0.9595 -0.9087 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3688 2.6480 -1.5683 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5266 2.5478 -2.4821 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2706 1.3489 -3.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6607 3.7351 -3.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5003 3.8288 -0.7414 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7909 4.4510 -0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4046 4.4236 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5936 4.8489 1.1092 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0259 4.5931 -0.6250 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8993 6.0218 -1.1722 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9312 6.2762 -2.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0124 7.0610 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8773 8.4188 -0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1368 4.4380 0.4976 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8881 3.5138 0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7835 2.7079 1.7175 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1314 3.2865 -0.0580 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3571 4.1967 -1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9088 5.4466 -0.6331 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0176 5.1662 0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2101 3.7063 0.8500 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1083 2.7894 1.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2646 2.8968 2.6804 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8170 1.7780 0.6736 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0717 2.4144 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0158 2.9255 1.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8889 4.1987 1.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7668 4.7314 2.5288 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8027 3.9118 2.9347 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9698 2.6276 2.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0628 2.1589 1.5403 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0482 0.5356 1.3687 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2315 0.6237 2.8333 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1171 -0.7402 0.7438 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1871 -1.4112 0.9748 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0831 -1.3671 -0.1391 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4406 -1.3155 -1.5766 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6642 -1.9923 -2.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6478 -3.2854 -2.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8104 -3.8901 -2.8526 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0193 -3.2332 -2.8122 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0793 -1.9305 -2.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9018 -1.3486 -1.9715 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0651 -2.7746 0.2890 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0896 -3.4955 0.9369 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3156 -3.8130 2.1801 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7489 -3.9878 0.3911 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9199 -4.5676 -0.9629 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6931 -5.0831 -1.6495 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0032 -5.6099 -1.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1759 -4.8668 1.3916 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0647 -6.0250 1.7107 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0111 -4.7737 2.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2008 -4.6266 3.4475 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4282 -5.9387 0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3417 -7.4652 0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9677 -5.8792 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4211 -7.5387 2.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7285 -5.8304 3.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3714 -6.4100 3.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5299 -7.9186 1.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9370 -7.8140 0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5146 -6.6800 0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9271 -4.2656 2.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2196 -1.4336 -0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3278 -2.8791 -2.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9042 -4.6100 -2.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7175 -3.5475 -3.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6944 -5.1664 -1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5844 -4.1558 -0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0396 -4.1187 -1.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0642 -2.3662 -3.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6603 -2.1944 2.6619 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3847 -2.6353 2.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1000 -3.7797 1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5436 0.2440 -1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2584 0.7404 0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2526 2.1631 0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3278 2.1101 2.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5404 -0.3600 3.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3882 -0.0956 3.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3328 0.8653 4.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4616 2.4645 3.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2929 1.9259 2.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0022345 (Aureobasidin T1)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 4.044 -6.429 1.017 0.00 0.00 C+0 HETATM 2 C UNK 0 3.254 -6.502 2.299 0.00 0.00 C+0 HETATM 3 C UNK 0 1.800 -6.251 2.156 0.00 0.00 C+0 HETATM 4 C UNK 0 1.144 -7.205 1.205 0.00 0.00 C+0 HETATM 5 C UNK 0 1.450 -4.796 1.861 0.00 0.00 C+0 HETATM 6 O UNK 0 1.950 -4.253 0.731 0.00 0.00 O+0 HETATM 7 C UNK 0 2.256 -3.162 0.047 0.00 0.00 C+0 HETATM 8 O UNK 0 1.255 -2.466 -0.470 0.00 0.00 O+0 HETATM 9 C UNK 0 3.521 -2.494 -0.303 0.00 0.00 C+0 HETATM 10 C UNK 0 4.195 -3.062 -1.544 0.00 0.00 C+0 HETATM 11 C UNK 0 3.203 -3.552 -2.559 0.00 0.00 C+0 HETATM 12 C UNK 0 5.148 -4.198 -1.254 0.00 0.00 C+0 HETATM 13 O UNK 0 4.997 -2.090 -2.184 0.00 0.00 O+0 HETATM 14 N UNK 0 4.417 -2.095 0.736 0.00 0.00 N+0 HETATM 15 C UNK 0 4.412 -2.742 2.063 0.00 0.00 C+0 HETATM 16 C UNK 0 5.404 -1.080 0.595 0.00 0.00 C+0 HETATM 17 O UNK 0 6.604 -1.418 0.972 0.00 0.00 O+0 HETATM 18 C UNK 0 5.251 0.291 0.078 0.00 0.00 C+0 HETATM 19 C UNK 0 6.251 1.191 0.729 0.00 0.00 C+0 HETATM 20 C UNK 0 6.218 1.438 2.162 0.00 0.00 C+0 HETATM 21 C UNK 0 6.367 0.345 3.143 0.00 0.00 C+0 HETATM 22 C UNK 0 7.394 2.411 2.456 0.00 0.00 C+0 HETATM 23 N UNK 0 3.894 0.813 0.204 0.00 0.00 N+0 HETATM 24 C UNK 0 3.105 1.464 -0.728 0.00 0.00 C+0 HETATM 25 O UNK 0 1.927 0.960 -0.909 0.00 0.00 O+0 HETATM 26 C UNK 0 3.369 2.648 -1.568 0.00 0.00 C+0 HETATM 27 C UNK 0 4.527 2.548 -2.482 0.00 0.00 C+0 HETATM 28 C UNK 0 4.271 1.349 -3.437 0.00 0.00 C+0 HETATM 29 C UNK 0 4.661 3.735 -3.410 0.00 0.00 C+0 HETATM 30 N UNK 0 3.500 3.829 -0.741 0.00 0.00 N+0 HETATM 31 C UNK 0 4.791 4.451 -0.567 0.00 0.00 C+0 HETATM 32 C UNK 0 2.405 4.424 -0.063 0.00 0.00 C+0 HETATM 33 O UNK 0 2.594 4.849 1.109 0.00 0.00 O+0 HETATM 34 C UNK 0 1.026 4.593 -0.625 0.00 0.00 C+0 HETATM 35 C UNK 0 0.899 6.022 -1.172 0.00 0.00 C+0 HETATM 36 C UNK 0 1.931 6.276 -2.264 0.00 0.00 C+0 HETATM 37 C UNK 0 1.012 7.061 -0.096 0.00 0.00 C+0 HETATM 38 C UNK 0 0.877 8.419 -0.771 0.00 0.00 C+0 HETATM 39 N UNK 0 0.137 4.438 0.498 0.00 0.00 N+0 HETATM 40 C UNK 0 -0.888 3.514 0.707 0.00 0.00 C+0 HETATM 41 O UNK 0 -0.784 2.708 1.718 0.00 0.00 O+0 HETATM 42 C UNK 0 -2.131 3.287 -0.058 0.00 0.00 C+0 HETATM 43 C UNK 0 -2.357 4.197 -1.215 0.00 0.00 C+0 HETATM 44 C UNK 0 -2.909 5.447 -0.633 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.018 5.166 0.881 0.00 0.00 C+0 HETATM 46 N UNK 0 -3.210 3.706 0.850 0.00 0.00 N+0 HETATM 47 C UNK 0 -4.108 2.789 1.444 0.00 0.00 C+0 HETATM 48 O UNK 0 -4.265 2.897 2.680 0.00 0.00 O+0 HETATM 49 C UNK 0 -4.817 1.778 0.674 0.00 0.00 C+0 HETATM 50 C UNK 0 -6.072 2.414 0.114 0.00 0.00 C+0 HETATM 51 C UNK 0 -7.016 2.926 1.101 0.00 0.00 C+0 HETATM 52 C UNK 0 -6.889 4.199 1.605 0.00 0.00 C+0 HETATM 53 C UNK 0 -7.767 4.731 2.529 0.00 0.00 C+0 HETATM 54 C UNK 0 -8.803 3.912 2.935 0.00 0.00 C+0 HETATM 55 C UNK 0 -8.970 2.628 2.456 0.00 0.00 C+0 HETATM 56 C UNK 0 -8.063 2.159 1.540 0.00 0.00 C+0 HETATM 57 N UNK 0 -5.048 0.536 1.369 0.00 0.00 N+0 HETATM 58 C UNK 0 -5.231 0.624 2.833 0.00 0.00 C+0 HETATM 59 C UNK 0 -5.117 -0.740 0.744 0.00 0.00 C+0 HETATM 60 O UNK 0 -6.187 -1.411 0.975 0.00 0.00 O+0 HETATM 61 C UNK 0 -4.083 -1.367 -0.139 0.00 0.00 C+0 HETATM 62 C UNK 0 -4.441 -1.315 -1.577 0.00 0.00 C+0 HETATM 63 C UNK 0 -5.664 -1.992 -2.002 0.00 0.00 C+0 HETATM 64 C UNK 0 -5.648 -3.285 -2.455 0.00 0.00 C+0 HETATM 65 C UNK 0 -6.810 -3.890 -2.853 0.00 0.00 C+0 HETATM 66 C UNK 0 -8.019 -3.233 -2.812 0.00 0.00 C+0 HETATM 67 C UNK 0 -8.079 -1.931 -2.363 0.00 0.00 C+0 HETATM 68 C UNK 0 -6.902 -1.349 -1.972 0.00 0.00 C+0 HETATM 69 N UNK 0 -4.065 -2.775 0.289 0.00 0.00 N+0 HETATM 70 C UNK 0 -3.090 -3.495 0.937 0.00 0.00 C+0 HETATM 71 O UNK 0 -3.316 -3.813 2.180 0.00 0.00 O+0 HETATM 72 C UNK 0 -1.749 -3.988 0.391 0.00 0.00 C+0 HETATM 73 C UNK 0 -1.920 -4.568 -0.963 0.00 0.00 C+0 HETATM 74 C UNK 0 -0.693 -5.083 -1.650 0.00 0.00 C+0 HETATM 75 C UNK 0 -3.003 -5.610 -1.109 0.00 0.00 C+0 HETATM 76 N UNK 0 -1.176 -4.867 1.392 0.00 0.00 N+0 HETATM 77 C UNK 0 -2.065 -6.025 1.711 0.00 0.00 C+0 HETATM 78 C UNK 0 -0.011 -4.774 2.130 0.00 0.00 C+0 HETATM 79 O UNK 0 -0.201 -4.627 3.447 0.00 0.00 O+0 HETATM 80 H UNK 0 3.428 -5.939 0.263 0.00 0.00 H+0 HETATM 81 H UNK 0 4.342 -7.465 0.710 0.00 0.00 H+0 HETATM 82 H UNK 0 4.968 -5.879 1.206 0.00 0.00 H+0 HETATM 83 H UNK 0 3.421 -7.539 2.743 0.00 0.00 H+0 HETATM 84 H UNK 0 3.728 -5.830 3.068 0.00 0.00 H+0 HETATM 85 H UNK 0 1.371 -6.410 3.207 0.00 0.00 H+0 HETATM 86 H UNK 0 0.530 -7.919 1.791 0.00 0.00 H+0 HETATM 87 H UNK 0 1.937 -7.814 0.718 0.00 0.00 H+0 HETATM 88 H UNK 0 0.515 -6.680 0.488 0.00 0.00 H+0 HETATM 89 H UNK 0 1.927 -4.266 2.793 0.00 0.00 H+0 HETATM 90 H UNK 0 3.220 -1.434 -0.718 0.00 0.00 H+0 HETATM 91 H UNK 0 2.328 -2.879 -2.667 0.00 0.00 H+0 HETATM 92 H UNK 0 2.904 -4.610 -2.386 0.00 0.00 H+0 HETATM 93 H UNK 0 3.717 -3.547 -3.553 0.00 0.00 H+0 HETATM 94 H UNK 0 4.694 -5.166 -1.553 0.00 0.00 H+0 HETATM 95 H UNK 0 5.584 -4.156 -0.260 0.00 0.00 H+0 HETATM 96 H UNK 0 6.040 -4.119 -1.956 0.00 0.00 H+0 HETATM 97 H UNK 0 5.064 -2.366 -3.139 0.00 0.00 H+0 HETATM 98 H UNK 0 3.660 -2.194 2.662 0.00 0.00 H+0 HETATM 99 H UNK 0 5.385 -2.635 2.588 0.00 0.00 H+0 HETATM 100 H UNK 0 4.100 -3.780 1.986 0.00 0.00 H+0 HETATM 101 H UNK 0 5.544 0.244 -1.005 0.00 0.00 H+0 HETATM 102 H UNK 0 7.258 0.740 0.472 0.00 0.00 H+0 HETATM 103 H UNK 0 6.253 2.163 0.191 0.00 0.00 H+0 HETATM 104 H UNK 0 5.328 2.110 2.434 0.00 0.00 H+0 HETATM 105 H UNK 0 5.540 -0.360 3.206 0.00 0.00 H+0 HETATM 106 H UNK 0 7.388 -0.096 3.158 0.00 0.00 H+0 HETATM 107 H UNK 0 6.333 0.865 4.171 0.00 0.00 H+0 HETATM 108 H UNK 0 7.462 2.465 3.548 0.00 0.00 H+0 HETATM 109 H UNK 0 8.293 1.926 2.021 0.00 0.00 H+0 HETATM 110 H UNK 0 7.166 3.400 2.012 0.00 0.00 H+0 HETATM 111 H UNK 0 3.504 0.637 1.189 0.00 0.00 H+0 HETATM 112 H UNK 0 2.461 2.888 -2.217 0.00 0.00 H+0 HETATM 113 H UNK 0 5.502 2.336 -2.071 0.00 0.00 H+0 HETATM 114 H UNK 0 3.485 1.659 -4.156 0.00 0.00 H+0 HETATM 115 H UNK 0 4.023 0.453 -2.856 0.00 0.00 H+0 HETATM 116 H UNK 0 5.202 1.263 -4.033 0.00 0.00 H+0 HETATM 117 H UNK 0 4.112 3.514 -4.357 0.00 0.00 H+0 HETATM 118 H UNK 0 4.286 4.686 -2.956 0.00 0.00 H+0 HETATM 119 H UNK 0 5.752 3.908 -3.646 0.00 0.00 H+0 HETATM 120 H UNK 0 5.613 4.035 -1.137 0.00 0.00 H+0 HETATM 121 H UNK 0 4.773 5.561 -0.770 0.00 0.00 H+0 HETATM 122 H UNK 0 5.092 4.313 0.521 0.00 0.00 H+0 HETATM 123 H UNK 0 0.846 3.915 -1.450 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.090 6.148 -1.650 0.00 0.00 H+0 HETATM 125 H UNK 0 1.531 7.045 -2.988 0.00 0.00 H+0 HETATM 126 H UNK 0 2.013 5.342 -2.839 0.00 0.00 H+0 HETATM 127 H UNK 0 2.910 6.569 -1.863 0.00 0.00 H+0 HETATM 128 H UNK 0 1.947 6.998 0.483 0.00 0.00 H+0 HETATM 129 H UNK 0 0.102 6.990 0.566 0.00 0.00 H+0 HETATM 130 H UNK 0 0.222 8.365 -1.651 0.00 0.00 H+0 HETATM 131 H UNK 0 0.468 9.150 -0.035 0.00 0.00 H+0 HETATM 132 H UNK 0 1.880 8.781 -1.081 0.00 0.00 H+0 HETATM 133 H UNK 0 0.324 5.144 1.283 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.252 2.209 -0.326 0.00 0.00 H+0 HETATM 135 H UNK 0 -3.136 3.683 -1.851 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.493 4.302 -1.886 0.00 0.00 H+0 HETATM 137 H UNK 0 -3.948 5.596 -1.043 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.276 6.305 -0.830 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.044 5.382 1.332 0.00 0.00 H+0 HETATM 140 H UNK 0 -3.853 5.719 1.293 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.178 1.494 -0.224 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.697 3.284 -0.511 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.556 1.755 -0.628 0.00 0.00 H+0 HETATM 144 H UNK 0 -6.078 4.865 1.294 0.00 0.00 H+0 HETATM 145 H UNK 0 -7.650 5.744 2.920 0.00 0.00 H+0 HETATM 146 H UNK 0 -9.513 4.297 3.661 0.00 0.00 H+0 HETATM 147 H UNK 0 -9.812 2.007 2.809 0.00 0.00 H+0 HETATM 148 H UNK 0 -8.227 1.138 1.182 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.879 1.419 3.159 0.00 0.00 H+0 HETATM 150 H UNK 0 -5.658 -0.317 3.253 0.00 0.00 H+0 HETATM 151 H UNK 0 -4.204 0.673 3.273 0.00 0.00 H+0 HETATM 152 H UNK 0 -3.082 -0.889 -0.041 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.514 -0.246 -1.947 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.615 -1.730 -2.230 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.681 -3.803 -2.496 0.00 0.00 H+0 HETATM 156 H UNK 0 -6.783 -4.914 -3.210 0.00 0.00 H+0 HETATM 157 H UNK 0 -8.956 -3.707 -3.130 0.00 0.00 H+0 HETATM 158 H UNK 0 -9.031 -1.380 -2.320 0.00 0.00 H+0 HETATM 159 H UNK 0 -6.942 -0.325 -1.620 0.00 0.00 H+0 HETATM 160 H UNK 0 -5.000 -3.248 0.066 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.190 -3.038 0.278 0.00 0.00 H+0 HETATM 162 H UNK 0 -2.279 -3.705 -1.617 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.752 -6.210 -1.794 0.00 0.00 H+0 HETATM 164 H UNK 0 0.216 -4.936 -1.056 0.00 0.00 H+0 HETATM 165 H UNK 0 -0.500 -4.592 -2.634 0.00 0.00 H+0 HETATM 166 H UNK 0 -3.186 -5.659 -2.235 0.00 0.00 H+0 HETATM 167 H UNK 0 -2.716 -6.627 -0.852 0.00 0.00 H+0 HETATM 168 H UNK 0 -3.977 -5.256 -0.723 0.00 0.00 H+0 HETATM 169 H UNK 0 -3.082 -5.887 1.358 0.00 0.00 H+0 HETATM 170 H UNK 0 -2.030 -6.205 2.831 0.00 0.00 H+0 HETATM 171 H UNK 0 -1.706 -6.966 1.266 0.00 0.00 H+0 CONECT 1 2 80 81 82 CONECT 2 1 3 83 84 CONECT 3 2 4 5 85 CONECT 4 3 86 87 88 CONECT 5 3 6 78 89 CONECT 6 5 7 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 14 90 CONECT 10 9 11 12 13 CONECT 11 10 91 92 93 CONECT 12 10 94 95 96 CONECT 13 10 97 CONECT 14 9 15 16 CONECT 15 14 98 99 100 CONECT 16 14 17 18 CONECT 17 16 CONECT 18 16 19 23 101 CONECT 19 18 20 102 103 CONECT 20 19 21 22 104 CONECT 21 20 105 106 107 CONECT 22 20 108 109 110 CONECT 23 18 24 111 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 30 112 CONECT 27 26 28 29 113 CONECT 28 27 114 115 116 CONECT 29 27 117 118 119 CONECT 30 26 31 32 CONECT 31 30 120 121 122 CONECT 32 30 33 34 CONECT 33 32 CONECT 34 32 35 39 123 CONECT 35 34 36 37 124 CONECT 36 35 125 126 127 CONECT 37 35 38 128 129 CONECT 38 37 130 131 132 CONECT 39 34 40 133 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 46 134 CONECT 43 42 44 135 136 CONECT 44 43 45 137 138 CONECT 45 44 46 139 140 CONECT 46 45 47 42 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 57 141 CONECT 50 49 51 142 143 CONECT 51 50 52 56 CONECT 52 51 53 144 CONECT 53 52 54 145 CONECT 54 53 55 146 CONECT 55 54 56 147 CONECT 56 55 51 148 CONECT 57 49 58 59 CONECT 58 57 149 150 151 CONECT 59 57 60 61 CONECT 60 59 CONECT 61 59 62 69 152 CONECT 62 61 63 153 154 CONECT 63 62 64 68 CONECT 64 63 65 155 CONECT 65 64 66 156 CONECT 66 65 67 157 CONECT 67 66 68 158 CONECT 68 67 63 159 CONECT 69 61 70 160 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 73 76 161 CONECT 73 72 74 75 162 CONECT 74 73 163 164 165 CONECT 75 73 166 167 168 CONECT 76 72 77 78 CONECT 77 76 169 170 171 CONECT 78 76 79 5 CONECT 79 78 CONECT 80 1 CONECT 81 1 CONECT 82 1 CONECT 83 2 CONECT 84 2 CONECT 85 3 CONECT 86 4 CONECT 87 4 CONECT 88 4 CONECT 89 5 CONECT 90 9 CONECT 91 11 CONECT 92 11 CONECT 93 11 CONECT 94 12 CONECT 95 12 CONECT 96 12 CONECT 97 13 CONECT 98 15 CONECT 99 15 CONECT 100 15 CONECT 101 18 CONECT 102 19 CONECT 103 19 CONECT 104 20 CONECT 105 21 CONECT 106 21 CONECT 107 21 CONECT 108 22 CONECT 109 22 CONECT 110 22 CONECT 111 23 CONECT 112 26 CONECT 113 27 CONECT 114 28 CONECT 115 28 CONECT 116 28 CONECT 117 29 CONECT 118 29 CONECT 119 29 CONECT 120 31 CONECT 121 31 CONECT 122 31 CONECT 123 34 CONECT 124 35 CONECT 125 36 CONECT 126 36 CONECT 127 36 CONECT 128 37 CONECT 129 37 CONECT 130 38 CONECT 131 38 CONECT 132 38 CONECT 133 39 CONECT 134 42 CONECT 135 43 CONECT 136 43 CONECT 137 44 CONECT 138 44 CONECT 139 45 CONECT 140 45 CONECT 141 49 CONECT 142 50 CONECT 143 50 CONECT 144 52 CONECT 145 53 CONECT 146 54 CONECT 147 55 CONECT 148 56 CONECT 149 58 CONECT 150 58 CONECT 151 58 CONECT 152 61 CONECT 153 62 CONECT 154 62 CONECT 155 64 CONECT 156 65 CONECT 157 66 CONECT 158 67 CONECT 159 68 CONECT 160 69 CONECT 161 72 CONECT 162 73 CONECT 163 74 CONECT 164 74 CONECT 165 74 CONECT 166 75 CONECT 167 75 CONECT 168 75 CONECT 169 77 CONECT 170 77 CONECT 171 77 MASTER 0 0 0 0 0 0 0 0 171 0 348 0 END SMILES for NP0022345 (Aureobasidin T1)[H]OC(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@]([H])(OC1=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([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])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C2([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([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])[H] INCHI for NP0022345 (Aureobasidin T1)InChI=1S/C60H92N8O11/c1-17-38(9)46-57(75)65(14)47(36(5)6)52(70)61-42(32-35(3)4)55(73)67(16)50(60(11,12)78)59(77)79-49(39(10)18-2)58(76)66(15)48(37(7)8)53(71)62-43(33-40-26-21-19-22-27-40)54(72)64(13)45(34-41-28-23-20-24-29-41)56(74)68-31-25-30-44(68)51(69)63-46/h19-24,26-29,35-39,42-50,78H,17-18,25,30-34H2,1-16H3,(H,61,70)(H,62,71)(H,63,69)/t38-,39+,42+,43+,44+,45+,46+,47+,48+,49-,50-/m1/s1 3D Structure for NP0022345 (Aureobasidin T1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H92N8O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1101.4410 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1100.68856 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S,6S,9S,12S,15R,18S,21S,24S,29aS)-21,24-dibenzyl-3-[(2R)-butan-2-yl]-15-[(2S)-butan-2-yl]-12-(2-hydroxypropan-2-yl)-5,11,17,23-tetramethyl-9-(2-methylpropyl)-6,18-bis(propan-2-yl)-octacosahydropyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-1,4,7,10,13,16,19,22,25-nonone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S,6S,9S,12S,15R,18S,21S,24S,29aS)-21,24-dibenzyl-3-[(2R)-butan-2-yl]-15-[(2S)-butan-2-yl]-12-(2-hydroxypropan-2-yl)-6,18-diisopropyl-5,11,17,23-tetramethyl-9-(2-methylpropyl)-tetradecahydro-2H-pyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-1,4,7,10,13,16,19,22,25-nonone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@@H](N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O)C(C)(C)O)[C@@H](C)CC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H92N8O11/c1-17-38(9)46-57(75)65(14)47(36(5)6)52(70)61-42(32-35(3)4)55(73)67(16)50(60(11,12)78)59(77)79-49(39(10)18-2)58(76)66(15)48(37(7)8)53(71)62-43(33-40-26-21-19-22-27-40)54(72)64(13)45(34-41-28-23-20-24-29-41)56(74)68-31-25-30-44(68)51(69)63-46/h19-24,26-29,35-39,42-50,78H,17-18,25,30-34H2,1-16H3,(H,61,70)(H,62,71)(H,63,69)/t38-,39+,42+,43+,44+,45+,46+,47+,48+,49-,50-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RLMLFADXHJLPSQ-QLLGQPFOSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Species Where Detected |
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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 | NPA018632 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 8187013 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 10011437 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
