Showing NP-Card for Trichorovin-IIb (NP0022354)
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:33:10 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:38:49 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022354 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Trichorovin-IIb | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Trichorovin-IIb is found in Trichoderma viride. Based on a literature review very few articles have been published on 2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-2-methylpropylidene}amino)-N-{1-[(1-{[1-(2-{[1-({1-[(1-{2-[(1-hydroxy-3-methylbutan-2-yl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl}-2-methyl-1-oxopropan-2-yl)-C-hydroxycarbonimidoyl]-3-methylbutyl}-C-hydroxycarbonimidoyl)-3-methylbutyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl]-C-hydroxycarbonimidoyl}-2-methylpropyl)-C-hydroxycarbonimidoyl]-3-methylbutyl}butanediimidic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022354 (Trichorovin-IIb)
Mrv1652307042108073D
179180 0 0 0 0 999 V2000
15.0866 -6.0713 -0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9801 -4.7160 -0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9887 -4.4337 0.4119 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9875 -3.7597 -0.5143 N 0 0 0 0 0 0 0 0 0 0 0 0
15.8610 -2.4400 0.0711 C 0 0 1 0 0 0 0 0 0 0 0 0
15.7764 -2.5042 1.5748 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0968 -1.6329 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6416 -1.8141 -0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9426 -2.3583 -1.3320 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2628 -0.5215 0.0596 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0655 0.0887 -0.4726 C 0 0 2 0 0 0 0 0 0 0 0 0
13.2251 1.5348 -0.7678 C 0 0 1 0 0 0 0 0 0 0 0 0
13.5654 2.3086 0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8304 3.7147 0.3407 N 0 0 0 0 0 0 0 0 0 0 0 0
13.6222 1.7199 1.5411 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9060 -0.1035 0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1209 -0.7240 1.5252 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6752 0.4067 0.1016 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4636 0.2826 0.9012 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9342 1.6398 1.3356 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9035 2.4194 2.1771 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2099 1.6304 3.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3068 3.7492 2.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4219 -0.2881 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6881 -0.5990 -1.1946 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0955 -0.4909 0.4636 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0919 -1.0316 -0.4443 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0124 -0.0385 -0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5484 0.5502 0.3680 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5125 0.2510 -1.9118 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4446 1.2007 -2.2009 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3000 1.3425 -3.7278 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7660 2.5243 -1.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1351 0.6282 -1.6946 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1682 -0.4763 -1.1131 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9145 1.3118 -1.8850 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8183 2.6699 -2.4463 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3338 2.5514 -3.4302 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2456 1.5169 -2.8002 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4386 0.8581 -1.6912 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0004 1.2740 -0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1737 1.6278 0.4944 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3824 1.2776 -0.1470 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0661 1.6318 1.0425 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2228 3.0750 1.2892 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8931 3.9633 0.3458 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3303 3.6667 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1387 4.2442 -0.9314 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2678 0.7791 1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1871 -0.4253 0.7888 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4355 1.1100 1.9288 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5184 0.1425 2.0417 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4706 0.4152 3.1364 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1752 1.7349 3.0950 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0070 1.9718 1.8756 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1283 1.7736 4.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0775 -0.2022 0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4836 0.2139 -0.2922 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2344 -0.9777 0.5840 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6963 -1.3203 -0.7614 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7787 -0.0211 -1.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7541 -2.2466 -1.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1075 -1.7701 -0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7357 -1.1382 0.2867 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8064 -2.7078 -1.3686 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.4059 -3.7159 -2.3406 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.2690 -4.9483 -1.9150 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.2896 -4.3455 -0.9172 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.2638 -2.9300 -1.3722 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.1021 -1.9423 -0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7489 -0.7214 -0.8572 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.3375 -2.1895 -0.1013 N 0 0 0 0 0 0 0 0 0 0 0 0
-15.1731 -1.1986 0.5018 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.4226 -0.1782 1.3403 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.7150 -0.7705 2.3574 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.1448 -0.5635 -0.4352 C 0 0 1 0 0 0 0 0 0 0 0 0
-17.0702 -1.6032 -1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.9567 0.4739 0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5881 -2.3110 0.1587 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9687 -2.0896 1.5185 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5921 -3.0061 -0.7452 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1617 -6.3307 -1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6780 -6.8129 -0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5129 -6.1490 -1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8038 -4.0069 -1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0897 -1.5272 2.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7239 -2.6463 1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3659 -3.3485 2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1087 -0.6562 0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1018 -1.5811 -1.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
17.9952 -2.1870 -0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8492 -0.0642 0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7536 -0.4784 -1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9775 1.7041 -1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2584 1.9155 -1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8324 4.0477 0.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0375 4.3683 0.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5408 0.9355 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6247 -0.3293 1.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9755 1.4499 1.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6981 2.1959 0.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8738 2.5490 1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2988 1.3541 3.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0158 2.2980 4.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5669 0.7454 3.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8500 4.2187 3.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2586 3.6129 2.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3664 4.4615 1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8314 -0.2625 1.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5918 -1.2648 -1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9588 -0.2757 -2.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2945 1.0610 -4.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6409 2.3397 -4.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0414 0.6320 -4.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9637 2.9484 -0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0142 3.3159 -2.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6553 2.4611 -0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4960 3.3550 -1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7010 3.0364 -2.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0202 2.1544 -4.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8242 3.5250 -3.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1653 2.0008 -2.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5120 0.7300 -3.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4260 -0.2490 -1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0086 0.9641 -0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3350 1.3088 1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1932 3.4833 1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7613 3.1723 2.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9522 4.9773 0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3668 2.6355 -0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6404 4.3321 -0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0271 3.7985 0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0701 3.9835 -0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1715 5.3358 -1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6286 3.7912 -1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6186 2.0392 2.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0113 -0.8787 2.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9760 0.3760 4.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2413 -0.3918 3.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3939 2.5278 3.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6509 2.8944 2.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3742 2.1880 0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6903 1.1272 1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5193 2.7876 4.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6528 1.3197 5.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9993 1.1196 4.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.6734 0.8266 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.6948 -3.2450 -0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
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-12.5497 -3.0288 -2.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
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-15.1714 0.5615 1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7611 0.4250 0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6141 -0.2105 3.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.6479 -0.0172 -1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
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-17.4814 -2.2562 -0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.5898 -2.2064 -1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.9018 0.6234 -0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.4386 1.4678 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.2314 0.1499 1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4831 -2.9641 0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1193 -1.3958 1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7542 -1.7847 2.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6376 -3.1102 1.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1372 -3.8176 -1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1568 -2.3376 -1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7740 -3.5023 -0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
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2 3 2 0 0 0 0
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4 5 1 0 0 0 0
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5 7 1 0 0 0 0
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8 9 2 0 0 0 0
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10 92 1 0 0 0 0
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20100 1 0 0 0 0
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21102 1 6 0 0 0
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27110 1 6 0 0 0
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32113 1 0 0 0 0
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81178 1 0 0 0 0
81179 1 0 0 0 0
M END
3D MOL for NP0022354 (Trichorovin-IIb)
RDKit 3D
179180 0 0 0 0 0 0 0 0999 V2000
15.0866 -6.0713 -0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9801 -4.7160 -0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9887 -4.4337 0.4119 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9875 -3.7597 -0.5143 N 0 0 0 0 0 0 0 0 0 0 0 0
15.8610 -2.4400 0.0711 C 0 0 1 0 0 0 0 0 0 0 0 0
15.7764 -2.5042 1.5748 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0968 -1.6329 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6416 -1.8141 -0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9426 -2.3583 -1.3320 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2628 -0.5215 0.0596 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0655 0.0887 -0.4726 C 0 0 2 0 0 0 0 0 0 0 0 0
13.2251 1.5348 -0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5654 2.3086 0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8304 3.7147 0.3407 N 0 0 0 0 0 0 0 0 0 0 0 0
13.6222 1.7199 1.5411 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9060 -0.1035 0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1209 -0.7240 1.5252 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6752 0.4067 0.1016 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4636 0.2826 0.9012 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9342 1.6398 1.3356 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9035 2.4194 2.1771 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2099 1.6304 3.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3068 3.7492 2.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4219 -0.2881 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6881 -0.5990 -1.1946 O 0 0 0 0 0 0 0 0 0 0 0 0
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81178 1 0
81179 1 0
M END
3D SDF for NP0022354 (Trichorovin-IIb)
Mrv1652307042108073D
179180 0 0 0 0 999 V2000
15.0866 -6.0713 -0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9801 -4.7160 -0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9887 -4.4337 0.4119 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9875 -3.7597 -0.5143 N 0 0 0 0 0 0 0 0 0 0 0 0
15.8610 -2.4400 0.0711 C 0 0 1 0 0 0 0 0 0 0 0 0
15.7764 -2.5042 1.5748 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0968 -1.6329 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6416 -1.8141 -0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9426 -2.3583 -1.3320 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2628 -0.5215 0.0596 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0655 0.0887 -0.4726 C 0 0 2 0 0 0 0 0 0 0 0 0
13.2251 1.5348 -0.7678 C 0 0 1 0 0 0 0 0 0 0 0 0
13.5654 2.3086 0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8304 3.7147 0.3407 N 0 0 0 0 0 0 0 0 0 0 0 0
13.6222 1.7199 1.5411 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9060 -0.1035 0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1209 -0.7240 1.5252 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6752 0.4067 0.1016 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4636 0.2826 0.9012 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9342 1.6398 1.3356 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9035 2.4194 2.1771 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2099 1.6304 3.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3068 3.7492 2.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4219 -0.2881 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6881 -0.5990 -1.1946 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.0919 -1.0316 -0.4443 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0124 -0.0385 -0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5484 0.5502 0.3680 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5125 0.2510 -1.9118 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4446 1.2007 -2.2009 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3000 1.3425 -3.7278 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7660 2.5243 -1.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1351 0.6282 -1.6946 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1682 -0.4763 -1.1131 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9145 1.3118 -1.8850 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8183 2.6699 -2.4463 C 0 0 1 0 0 0 0 0 0 0 0 0
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5.5881 -2.3110 0.1587 C 0 0 1 0 0 0 0 0 0 0 0 0
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16.0897 -1.5272 2.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7239 -2.6463 1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3659 -3.3485 2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
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17.1018 -1.5811 -1.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
17.9952 -2.1870 -0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8492 -0.0642 0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
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14.8324 4.0477 0.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0375 4.3683 0.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5408 0.9355 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6247 -0.3293 1.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9755 1.4499 1.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6981 2.1959 0.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8738 2.5490 1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2988 1.3541 3.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0158 2.2980 4.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5669 0.7454 3.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8500 4.2187 3.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2586 3.6129 2.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3664 4.4615 1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8314 -0.2625 1.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5918 -1.2648 -1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9588 -0.2757 -2.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2945 1.0610 -4.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6409 2.3397 -4.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0414 0.6320 -4.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9637 2.9484 -0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0142 3.3159 -2.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6553 2.4611 -0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4960 3.3550 -1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7010 3.0364 -2.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0202 2.1544 -4.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8242 3.5250 -3.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1653 2.0008 -2.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4260 -0.2490 -1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0086 0.9641 -0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7613 3.1723 2.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.3668 2.6355 -0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.2413 -0.3918 3.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.6509 2.8944 2.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3742 2.1880 0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0
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-17.4814 -2.2562 -0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.4831 -2.9641 0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.6376 -3.1102 1.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1372 -3.8176 -1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1568 -2.3376 -1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7740 -3.5023 -0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
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20100 1 0 0 0 0
20101 1 0 0 0 0
21102 1 6 0 0 0
22103 1 0 0 0 0
22104 1 0 0 0 0
22105 1 0 0 0 0
23106 1 0 0 0 0
23107 1 0 0 0 0
23108 1 0 0 0 0
26109 1 0 0 0 0
27110 1 6 0 0 0
30111 1 0 0 0 0
32112 1 0 0 0 0
32113 1 0 0 0 0
32114 1 0 0 0 0
33115 1 0 0 0 0
33116 1 0 0 0 0
33117 1 0 0 0 0
37118 1 0 0 0 0
37119 1 0 0 0 0
38120 1 0 0 0 0
38121 1 0 0 0 0
39122 1 0 0 0 0
39123 1 0 0 0 0
40124 1 6 0 0 0
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45128 1 0 0 0 0
46129 1 1 0 0 0
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51136 1 0 0 0 0
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80174 1 0 0 0 0
80175 1 0 0 0 0
80176 1 0 0 0 0
81177 1 0 0 0 0
81178 1 0 0 0 0
81179 1 0 0 0 0
M END
> <DATABASE_ID>
NP0022354
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]2([H])N(C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C56H98N12O13/c1-29(2)24-35(44(72)59-37(26-31(5)6)47(75)65-55(14,15)52(80)68-23-19-21-41(68)49(77)61-39(28-69)32(7)8)60-48(76)40-20-18-22-67(40)53(81)56(16,17)66-50(78)43(33(9)10)63-46(74)36(25-30(3)4)58-45(73)38(27-42(57)71)62-51(79)54(12,13)64-34(11)70/h29-33,35-41,43,69H,18-28H2,1-17H3,(H2,57,71)(H,58,73)(H,59,72)(H,60,76)(H,61,77)(H,62,79)(H,63,74)(H,64,70)(H,65,75)(H,66,78)/t35-,36-,37-,38+,39-,40+,41-,43-/m0/s1
> <INCHI_KEY>
OTTOWIQFPZHDMS-UHFFFAOYSA-N
> <FORMULA>
C56H98N12O13
> <MOLECULAR_WEIGHT>
1147.471
> <EXACT_MASS>
1146.737631264
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
179
> <JCHEM_AVERAGE_POLARIZABILITY>
127.37478671385045
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-(2-acetamido-2-methylpropanamido)-N-[(1S)-1-{[(1S)-1-({1-[(2R)-2-{[(1S)-1-{[(1S)-1-({1-[(2S)-2-{[(2R)-1-hydroxy-3-methylbutan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylpropyl]carbamoyl}-3-methylbutyl]butanediamide
> <ALOGPS_LOGP>
2.20
> <JCHEM_LOGP>
-0.5131340216666667
> <ALOGPS_LOGS>
-4.75
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.859798797998073
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.50053616644798
> <JCHEM_POLAR_SURFACE_AREA>
365.8399999999999
> <JCHEM_REFRACTIVITY>
299.4354
> <JCHEM_ROTATABLE_BOND_COUNT>
30
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.02e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(2-acetamido-2-methylpropanamido)-N-[(1S)-1-{[(1S)-1-({1-[(2R)-2-{[(1S)-1-{[(1S)-1-({1-[(2S)-2-{[(2R)-1-hydroxy-3-methylbutan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylpropyl]carbamoyl}-3-methylbutyl]succinamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022354 (Trichorovin-IIb)
RDKit 3D
179180 0 0 0 0 0 0 0 0999 V2000
15.0866 -6.0713 -0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9801 -4.7160 -0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9887 -4.4337 0.4119 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9875 -3.7597 -0.5143 N 0 0 0 0 0 0 0 0 0 0 0 0
15.8610 -2.4400 0.0711 C 0 0 1 0 0 0 0 0 0 0 0 0
15.7764 -2.5042 1.5748 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0968 -1.6329 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6416 -1.8141 -0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9426 -2.3583 -1.3320 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2628 -0.5215 0.0596 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0655 0.0887 -0.4726 C 0 0 2 0 0 0 0 0 0 0 0 0
13.2251 1.5348 -0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5654 2.3086 0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8304 3.7147 0.3407 N 0 0 0 0 0 0 0 0 0 0 0 0
13.6222 1.7199 1.5411 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9060 -0.1035 0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1209 -0.7240 1.5252 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6752 0.4067 0.1016 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4636 0.2826 0.9012 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9342 1.6398 1.3356 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9035 2.4194 2.1771 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2099 1.6304 3.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3068 3.7492 2.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4219 -0.2881 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6881 -0.5990 -1.1946 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0955 -0.4909 0.4636 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0919 -1.0316 -0.4443 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0124 -0.0385 -0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5484 0.5502 0.3680 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5125 0.2510 -1.9118 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4446 1.2007 -2.2009 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3000 1.3425 -3.7278 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7660 2.5243 -1.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1351 0.6282 -1.6946 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1682 -0.4763 -1.1131 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9145 1.3118 -1.8850 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8183 2.6699 -2.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3338 2.5514 -3.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2456 1.5169 -2.8002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4386 0.8581 -1.6912 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0004 1.2740 -0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1737 1.6278 0.4944 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3824 1.2776 -0.1470 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0661 1.6318 1.0425 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2228 3.0750 1.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8931 3.9633 0.3458 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3303 3.6667 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1387 4.2442 -0.9314 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2678 0.7791 1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1871 -0.4253 0.7888 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4355 1.1100 1.9288 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5184 0.1425 2.0417 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4706 0.4152 3.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1752 1.7349 3.0950 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0070 1.9718 1.8756 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1283 1.7736 4.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0775 -0.2022 0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4836 0.2139 -0.2922 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2344 -0.9777 0.5840 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6963 -1.3203 -0.7614 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7787 -0.0211 -1.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7541 -2.2466 -1.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1075 -1.7701 -0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7357 -1.1382 0.2867 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8064 -2.7078 -1.3686 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.4059 -3.7159 -2.3406 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2690 -4.9483 -1.9150 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2896 -4.3455 -0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2638 -2.9300 -1.3722 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.1021 -1.9423 -0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7489 -0.7214 -0.8572 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.3375 -2.1895 -0.1013 N 0 0 0 0 0 0 0 0 0 0 0 0
-15.1731 -1.1986 0.5018 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.4226 -0.1782 1.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7150 -0.7705 2.3574 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.1448 -0.5635 -0.4352 C 0 0 1 0 0 0 0 0 0 0 0 0
-17.0702 -1.6032 -1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0022354 (Trichorovin-IIb)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 15.087 -6.071 -0.868 0.00 0.00 C+0 HETATM 2 C UNK 0 14.980 -4.716 -0.284 0.00 0.00 C+0 HETATM 3 O UNK 0 13.989 -4.434 0.412 0.00 0.00 O+0 HETATM 4 N UNK 0 15.988 -3.760 -0.514 0.00 0.00 N+0 HETATM 5 C UNK 0 15.861 -2.440 0.071 0.00 0.00 C+0 HETATM 6 C UNK 0 15.776 -2.504 1.575 0.00 0.00 C+0 HETATM 7 C UNK 0 17.097 -1.633 -0.322 0.00 0.00 C+0 HETATM 8 C UNK 0 14.642 -1.814 -0.462 0.00 0.00 C+0 HETATM 9 O UNK 0 13.943 -2.358 -1.332 0.00 0.00 O+0 HETATM 10 N UNK 0 14.263 -0.522 0.060 0.00 0.00 N+0 HETATM 11 C UNK 0 13.066 0.089 -0.473 0.00 0.00 C+0 HETATM 12 C UNK 0 13.225 1.535 -0.768 0.00 0.00 C+0 HETATM 13 C UNK 0 13.565 2.309 0.431 0.00 0.00 C+0 HETATM 14 N UNK 0 13.830 3.715 0.341 0.00 0.00 N+0 HETATM 15 O UNK 0 13.622 1.720 1.541 0.00 0.00 O+0 HETATM 16 C UNK 0 11.906 -0.104 0.462 0.00 0.00 C+0 HETATM 17 O UNK 0 12.121 -0.724 1.525 0.00 0.00 O+0 HETATM 18 N UNK 0 10.675 0.407 0.102 0.00 0.00 N+0 HETATM 19 C UNK 0 9.464 0.283 0.901 0.00 0.00 C+0 HETATM 20 C UNK 0 8.934 1.640 1.336 0.00 0.00 C+0 HETATM 21 C UNK 0 9.903 2.419 2.177 0.00 0.00 C+0 HETATM 22 C UNK 0 10.210 1.630 3.425 0.00 0.00 C+0 HETATM 23 C UNK 0 9.307 3.749 2.569 0.00 0.00 C+0 HETATM 24 C UNK 0 8.422 -0.288 -0.002 0.00 0.00 C+0 HETATM 25 O UNK 0 8.688 -0.599 -1.195 0.00 0.00 O+0 HETATM 26 N UNK 0 7.096 -0.491 0.464 0.00 0.00 N+0 HETATM 27 C UNK 0 6.092 -1.032 -0.444 0.00 0.00 C+0 HETATM 28 C UNK 0 5.012 -0.039 -0.632 0.00 0.00 C+0 HETATM 29 O UNK 0 4.548 0.550 0.368 0.00 0.00 O+0 HETATM 30 N UNK 0 4.513 0.251 -1.912 0.00 0.00 N+0 HETATM 31 C UNK 0 3.445 1.201 -2.201 0.00 0.00 C+0 HETATM 32 C UNK 0 3.300 1.343 -3.728 0.00 0.00 C+0 HETATM 33 C UNK 0 3.766 2.524 -1.617 0.00 0.00 C+0 HETATM 34 C UNK 0 2.135 0.628 -1.695 0.00 0.00 C+0 HETATM 35 O UNK 0 2.168 -0.476 -1.113 0.00 0.00 O+0 HETATM 36 N UNK 0 0.915 1.312 -1.885 0.00 0.00 N+0 HETATM 37 C UNK 0 0.818 2.670 -2.446 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.334 2.551 -3.430 0.00 0.00 C+0 HETATM 39 C UNK 0 -1.246 1.517 -2.800 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.439 0.858 -1.691 0.00 0.00 C+0 HETATM 41 C UNK 0 -1.000 1.274 -0.391 0.00 0.00 C+0 HETATM 42 O UNK 0 -0.174 1.628 0.494 0.00 0.00 O+0 HETATM 43 N UNK 0 -2.382 1.278 -0.147 0.00 0.00 N+0 HETATM 44 C UNK 0 -3.066 1.632 1.042 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.223 3.075 1.289 0.00 0.00 C+0 HETATM 46 C UNK 0 -3.893 3.963 0.346 0.00 0.00 C+0 HETATM 47 C UNK 0 -5.330 3.667 0.004 0.00 0.00 C+0 HETATM 48 C UNK 0 -3.139 4.244 -0.931 0.00 0.00 C+0 HETATM 49 C UNK 0 -4.268 0.779 1.277 0.00 0.00 C+0 HETATM 50 O UNK 0 -4.187 -0.425 0.789 0.00 0.00 O+0 HETATM 51 N UNK 0 -5.436 1.110 1.929 0.00 0.00 N+0 HETATM 52 C UNK 0 -6.518 0.143 2.042 0.00 0.00 C+0 HETATM 53 C UNK 0 -7.471 0.415 3.136 0.00 0.00 C+0 HETATM 54 C UNK 0 -8.175 1.735 3.095 0.00 0.00 C+0 HETATM 55 C UNK 0 -9.007 1.972 1.876 0.00 0.00 C+0 HETATM 56 C UNK 0 -9.128 1.774 4.295 0.00 0.00 C+0 HETATM 57 C UNK 0 -7.077 -0.202 0.731 0.00 0.00 C+0 HETATM 58 O UNK 0 -6.484 0.214 -0.292 0.00 0.00 O+0 HETATM 59 N UNK 0 -8.234 -0.978 0.584 0.00 0.00 N+0 HETATM 60 C UNK 0 -8.696 -1.320 -0.761 0.00 0.00 C+0 HETATM 61 C UNK 0 -8.779 -0.021 -1.566 0.00 0.00 C+0 HETATM 62 C UNK 0 -7.754 -2.247 -1.428 0.00 0.00 C+0 HETATM 63 C UNK 0 -10.107 -1.770 -0.651 0.00 0.00 C+0 HETATM 64 O UNK 0 -10.736 -1.138 0.287 0.00 0.00 O+0 HETATM 65 N UNK 0 -10.806 -2.708 -1.369 0.00 0.00 N+0 HETATM 66 C UNK 0 -10.406 -3.716 -2.341 0.00 0.00 C+0 HETATM 67 C UNK 0 -11.269 -4.948 -1.915 0.00 0.00 C+0 HETATM 68 C UNK 0 -12.290 -4.346 -0.917 0.00 0.00 C+0 HETATM 69 C UNK 0 -12.264 -2.930 -1.372 0.00 0.00 C+0 HETATM 70 C UNK 0 -13.102 -1.942 -0.786 0.00 0.00 C+0 HETATM 71 O UNK 0 -12.749 -0.721 -0.857 0.00 0.00 O+0 HETATM 72 N UNK 0 -14.338 -2.189 -0.101 0.00 0.00 N+0 HETATM 73 C UNK 0 -15.173 -1.199 0.502 0.00 0.00 C+0 HETATM 74 C UNK 0 -14.423 -0.178 1.340 0.00 0.00 C+0 HETATM 75 O UNK 0 -13.715 -0.771 2.357 0.00 0.00 O+0 HETATM 76 C UNK 0 -16.145 -0.564 -0.435 0.00 0.00 C+0 HETATM 77 C UNK 0 -17.070 -1.603 -1.017 0.00 0.00 C+0 HETATM 78 C UNK 0 -16.957 0.474 0.309 0.00 0.00 C+0 HETATM 79 C UNK 0 5.588 -2.311 0.159 0.00 0.00 C+0 HETATM 80 C UNK 0 4.969 -2.090 1.519 0.00 0.00 C+0 HETATM 81 C UNK 0 4.592 -3.006 -0.745 0.00 0.00 C+0 HETATM 82 H UNK 0 16.162 -6.331 -1.015 0.00 0.00 H+0 HETATM 83 H UNK 0 14.678 -6.813 -0.178 0.00 0.00 H+0 HETATM 84 H UNK 0 14.513 -6.149 -1.814 0.00 0.00 H+0 HETATM 85 H UNK 0 16.804 -4.007 -1.093 0.00 0.00 H+0 HETATM 86 H UNK 0 16.090 -1.527 2.004 0.00 0.00 H+0 HETATM 87 H UNK 0 14.724 -2.646 1.865 0.00 0.00 H+0 HETATM 88 H UNK 0 16.366 -3.349 2.004 0.00 0.00 H+0 HETATM 89 H UNK 0 17.109 -0.656 0.180 0.00 0.00 H+0 HETATM 90 H UNK 0 17.102 -1.581 -1.437 0.00 0.00 H+0 HETATM 91 H UNK 0 17.995 -2.187 -0.038 0.00 0.00 H+0 HETATM 92 H UNK 0 14.849 -0.064 0.797 0.00 0.00 H+0 HETATM 93 H UNK 0 12.754 -0.478 -1.392 0.00 0.00 H+0 HETATM 94 H UNK 0 13.977 1.704 -1.583 0.00 0.00 H+0 HETATM 95 H UNK 0 12.258 1.916 -1.177 0.00 0.00 H+0 HETATM 96 H UNK 0 14.832 4.048 0.278 0.00 0.00 H+0 HETATM 97 H UNK 0 13.037 4.368 0.340 0.00 0.00 H+0 HETATM 98 H UNK 0 10.541 0.936 -0.816 0.00 0.00 H+0 HETATM 99 H UNK 0 9.625 -0.329 1.776 0.00 0.00 H+0 HETATM 100 H UNK 0 7.976 1.450 1.853 0.00 0.00 H+0 HETATM 101 H UNK 0 8.698 2.196 0.407 0.00 0.00 H+0 HETATM 102 H UNK 0 10.874 2.549 1.645 0.00 0.00 H+0 HETATM 103 H UNK 0 11.299 1.354 3.495 0.00 0.00 H+0 HETATM 104 H UNK 0 10.016 2.298 4.312 0.00 0.00 H+0 HETATM 105 H UNK 0 9.567 0.745 3.517 0.00 0.00 H+0 HETATM 106 H UNK 0 9.850 4.219 3.415 0.00 0.00 H+0 HETATM 107 H UNK 0 8.259 3.613 2.898 0.00 0.00 H+0 HETATM 108 H UNK 0 9.366 4.462 1.708 0.00 0.00 H+0 HETATM 109 H UNK 0 6.831 -0.263 1.422 0.00 0.00 H+0 HETATM 110 H UNK 0 6.592 -1.265 -1.402 0.00 0.00 H+0 HETATM 111 H UNK 0 4.959 -0.276 -2.731 0.00 0.00 H+0 HETATM 112 H UNK 0 2.295 1.061 -4.052 0.00 0.00 H+0 HETATM 113 H UNK 0 3.641 2.340 -4.051 0.00 0.00 H+0 HETATM 114 H UNK 0 4.041 0.632 -4.205 0.00 0.00 H+0 HETATM 115 H UNK 0 2.964 2.948 -0.974 0.00 0.00 H+0 HETATM 116 H UNK 0 4.014 3.316 -2.384 0.00 0.00 H+0 HETATM 117 H UNK 0 4.655 2.461 -0.922 0.00 0.00 H+0 HETATM 118 H UNK 0 0.496 3.355 -1.631 0.00 0.00 H+0 HETATM 119 H UNK 0 1.701 3.036 -2.930 0.00 0.00 H+0 HETATM 120 H UNK 0 0.020 2.154 -4.393 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.824 3.525 -3.602 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.165 2.001 -2.435 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.512 0.730 -3.528 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.426 -0.249 -1.802 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.009 0.964 -0.958 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.335 1.309 1.877 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.193 3.483 1.543 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.761 3.172 2.286 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.952 4.977 0.876 0.00 0.00 H+0 HETATM 130 H UNK 0 -5.367 2.636 -0.401 0.00 0.00 H+0 HETATM 131 H UNK 0 -5.640 4.332 -0.845 0.00 0.00 H+0 HETATM 132 H UNK 0 -6.027 3.799 0.863 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.070 3.983 -0.847 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.172 5.336 -1.108 0.00 0.00 H+0 HETATM 135 H UNK 0 -3.629 3.791 -1.818 0.00 0.00 H+0 HETATM 136 H UNK 0 -5.619 2.039 2.383 0.00 0.00 H+0 HETATM 137 H UNK 0 -6.011 -0.879 2.330 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.976 0.376 4.157 0.00 0.00 H+0 HETATM 139 H UNK 0 -8.241 -0.392 3.202 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.394 2.528 3.222 0.00 0.00 H+0 HETATM 141 H UNK 0 -9.651 2.894 2.002 0.00 0.00 H+0 HETATM 142 H UNK 0 -8.374 2.188 0.979 0.00 0.00 H+0 HETATM 143 H UNK 0 -9.690 1.127 1.683 0.00 0.00 H+0 HETATM 144 H UNK 0 -9.519 2.788 4.479 0.00 0.00 H+0 HETATM 145 H UNK 0 -8.653 1.320 5.177 0.00 0.00 H+0 HETATM 146 H UNK 0 -9.999 1.120 4.039 0.00 0.00 H+0 HETATM 147 H UNK 0 -8.803 -1.341 1.386 0.00 0.00 H+0 HETATM 148 H UNK 0 -8.673 0.827 -0.885 0.00 0.00 H+0 HETATM 149 H UNK 0 -9.737 0.069 -2.090 0.00 0.00 H+0 HETATM 150 H UNK 0 -7.989 -0.032 -2.356 0.00 0.00 H+0 HETATM 151 H UNK 0 -6.725 -1.758 -1.385 0.00 0.00 H+0 HETATM 152 H UNK 0 -7.695 -3.245 -0.947 0.00 0.00 H+0 HETATM 153 H UNK 0 -7.973 -2.290 -2.515 0.00 0.00 H+0 HETATM 154 H UNK 0 -10.632 -3.421 -3.371 0.00 0.00 H+0 HETATM 155 H UNK 0 -9.387 -4.067 -2.270 0.00 0.00 H+0 HETATM 156 H UNK 0 -11.810 -5.262 -2.811 0.00 0.00 H+0 HETATM 157 H UNK 0 -10.643 -5.708 -1.429 0.00 0.00 H+0 HETATM 158 H UNK 0 -13.269 -4.856 -1.052 0.00 0.00 H+0 HETATM 159 H UNK 0 -11.841 -4.503 0.086 0.00 0.00 H+0 HETATM 160 H UNK 0 -12.550 -3.029 -2.516 0.00 0.00 H+0 HETATM 161 H UNK 0 -14.596 -3.231 -0.078 0.00 0.00 H+0 HETATM 162 H UNK 0 -15.781 -1.759 1.290 0.00 0.00 H+0 HETATM 163 H UNK 0 -15.171 0.562 1.772 0.00 0.00 H+0 HETATM 164 H UNK 0 -13.761 0.425 0.719 0.00 0.00 H+0 HETATM 165 H UNK 0 -13.614 -0.211 3.161 0.00 0.00 H+0 HETATM 166 H UNK 0 -15.648 -0.017 -1.272 0.00 0.00 H+0 HETATM 167 H UNK 0 -17.970 -1.105 -1.477 0.00 0.00 H+0 HETATM 168 H UNK 0 -17.481 -2.256 -0.233 0.00 0.00 H+0 HETATM 169 H UNK 0 -16.590 -2.206 -1.816 0.00 0.00 H+0 HETATM 170 H UNK 0 -17.902 0.623 -0.260 0.00 0.00 H+0 HETATM 171 H UNK 0 -16.439 1.468 0.298 0.00 0.00 H+0 HETATM 172 H UNK 0 -17.231 0.150 1.322 0.00 0.00 H+0 HETATM 173 H UNK 0 6.483 -2.964 0.309 0.00 0.00 H+0 HETATM 174 H UNK 0 4.119 -1.396 1.502 0.00 0.00 H+0 HETATM 175 H UNK 0 5.754 -1.785 2.249 0.00 0.00 H+0 HETATM 176 H UNK 0 4.638 -3.110 1.881 0.00 0.00 H+0 HETATM 177 H UNK 0 5.137 -3.818 -1.295 0.00 0.00 H+0 HETATM 178 H UNK 0 4.157 -2.338 -1.512 0.00 0.00 H+0 HETATM 179 H UNK 0 3.774 -3.502 -0.170 0.00 0.00 H+0 CONECT 1 2 82 83 84 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 85 CONECT 5 4 6 7 8 CONECT 6 5 86 87 88 CONECT 7 5 89 90 91 CONECT 8 5 9 10 CONECT 9 8 CONECT 10 8 11 92 CONECT 11 10 12 16 93 CONECT 12 11 13 94 95 CONECT 13 12 14 15 CONECT 14 13 96 97 CONECT 15 13 CONECT 16 11 17 18 CONECT 17 16 CONECT 18 16 19 98 CONECT 19 18 20 24 99 CONECT 20 19 21 100 101 CONECT 21 20 22 23 102 CONECT 22 21 103 104 105 CONECT 23 21 106 107 108 CONECT 24 19 25 26 CONECT 25 24 CONECT 26 24 27 109 CONECT 27 26 28 79 110 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 111 CONECT 31 30 32 33 34 CONECT 32 31 112 113 114 CONECT 33 31 115 116 117 CONECT 34 31 35 36 CONECT 35 34 CONECT 36 34 37 40 CONECT 37 36 38 118 119 CONECT 38 37 39 120 121 CONECT 39 38 40 122 123 CONECT 40 39 41 36 124 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 125 CONECT 44 43 45 49 126 CONECT 45 44 46 127 128 CONECT 46 45 47 48 129 CONECT 47 46 130 131 132 CONECT 48 46 133 134 135 CONECT 49 44 50 51 CONECT 50 49 CONECT 51 49 52 136 CONECT 52 51 53 57 137 CONECT 53 52 54 138 139 CONECT 54 53 55 56 140 CONECT 55 54 141 142 143 CONECT 56 54 144 145 146 CONECT 57 52 58 59 CONECT 58 57 CONECT 59 57 60 147 CONECT 60 59 61 62 63 CONECT 61 60 148 149 150 CONECT 62 60 151 152 153 CONECT 63 60 64 65 CONECT 64 63 CONECT 65 63 66 69 CONECT 66 65 67 154 155 CONECT 67 66 68 156 157 CONECT 68 67 69 158 159 CONECT 69 68 70 65 160 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 73 161 CONECT 73 72 74 76 162 CONECT 74 73 75 163 164 CONECT 75 74 165 CONECT 76 73 77 78 166 CONECT 77 76 167 168 169 CONECT 78 76 170 171 172 CONECT 79 27 80 81 173 CONECT 80 79 174 175 176 CONECT 81 79 177 178 179 CONECT 82 1 CONECT 83 1 CONECT 84 1 CONECT 85 4 CONECT 86 6 CONECT 87 6 CONECT 88 6 CONECT 89 7 CONECT 90 7 CONECT 91 7 CONECT 92 10 CONECT 93 11 CONECT 94 12 CONECT 95 12 CONECT 96 14 CONECT 97 14 CONECT 98 18 CONECT 99 19 CONECT 100 20 CONECT 101 20 CONECT 102 21 CONECT 103 22 CONECT 104 22 CONECT 105 22 CONECT 106 23 CONECT 107 23 CONECT 108 23 CONECT 109 26 CONECT 110 27 CONECT 111 30 CONECT 112 32 CONECT 113 32 CONECT 114 32 CONECT 115 33 CONECT 116 33 CONECT 117 33 CONECT 118 37 CONECT 119 37 CONECT 120 38 CONECT 121 38 CONECT 122 39 CONECT 123 39 CONECT 124 40 CONECT 125 43 CONECT 126 44 CONECT 127 45 CONECT 128 45 CONECT 129 46 CONECT 130 47 CONECT 131 47 CONECT 132 47 CONECT 133 48 CONECT 134 48 CONECT 135 48 CONECT 136 51 CONECT 137 52 CONECT 138 53 CONECT 139 53 CONECT 140 54 CONECT 141 55 CONECT 142 55 CONECT 143 55 CONECT 144 56 CONECT 145 56 CONECT 146 56 CONECT 147 59 CONECT 148 61 CONECT 149 61 CONECT 150 61 CONECT 151 62 CONECT 152 62 CONECT 153 62 CONECT 154 66 CONECT 155 66 CONECT 156 67 CONECT 157 67 CONECT 158 68 CONECT 159 68 CONECT 160 69 CONECT 161 72 CONECT 162 73 CONECT 163 74 CONECT 164 74 CONECT 165 75 CONECT 166 76 CONECT 167 77 CONECT 168 77 CONECT 169 77 CONECT 170 78 CONECT 171 78 CONECT 172 78 CONECT 173 79 CONECT 174 80 CONECT 175 80 CONECT 176 80 CONECT 177 81 CONECT 178 81 CONECT 179 81 MASTER 0 0 0 0 0 0 0 0 179 0 360 0 END SMILES for NP0022354 (Trichorovin-IIb)[H]OC([H])([H])[C@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]2([H])N(C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0022354 (Trichorovin-IIb)InChI=1S/C56H98N12O13/c1-29(2)24-35(44(72)59-37(26-31(5)6)47(75)65-55(14,15)52(80)68-23-19-21-41(68)49(77)61-39(28-69)32(7)8)60-48(76)40-20-18-22-67(40)53(81)56(16,17)66-50(78)43(33(9)10)63-46(74)36(25-30(3)4)58-45(73)38(27-42(57)71)62-51(79)54(12,13)64-34(11)70/h29-33,35-41,43,69H,18-28H2,1-17H3,(H2,57,71)(H,58,73)(H,59,72)(H,60,76)(H,61,77)(H,62,79)(H,63,74)(H,64,70)(H,65,75)(H,66,78)/t35-,36-,37-,38+,39-,40+,41-,43-/m0/s1 3D Structure for NP0022354 (Trichorovin-IIb) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C56H98N12O13 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1147.4710 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1146.73763 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-2-(2-acetamido-2-methylpropanamido)-N-[(1S)-1-{[(1S)-1-({1-[(2R)-2-{[(1S)-1-{[(1S)-1-({1-[(2S)-2-{[(2R)-1-hydroxy-3-methylbutan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylpropyl]carbamoyl}-3-methylbutyl]butanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-2-(2-acetamido-2-methylpropanamido)-N-[(1S)-1-{[(1S)-1-({1-[(2R)-2-{[(1S)-1-{[(1S)-1-({1-[(2S)-2-{[(2R)-1-hydroxy-3-methylbutan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylpropyl]carbamoyl}-3-methylbutyl]succinamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(C)(C)NC(C)=O)C(=O)NC(C(C)C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CO)C(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C56H98N12O13/c1-29(2)24-35(44(72)59-37(26-31(5)6)47(75)65-55(14,15)52(80)68-23-19-21-41(68)49(77)61-39(28-69)32(7)8)60-48(76)40-20-18-22-67(40)53(81)56(16,17)66-50(78)43(33(9)10)63-46(74)36(25-30(3)4)58-45(73)38(27-42(57)71)62-51(79)54(12,13)64-34(11)70/h29-33,35-41,43,69H,18-28H2,1-17H3,(H2,57,71)(H,58,73)(H,59,72)(H,60,76)(H,61,77)(H,62,79)(H,63,74)(H,64,70)(H,65,75)(H,66,78) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OTTOWIQFPZHDMS-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA007606 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444079 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139585220 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
