Showing NP-Card for Obelmycin C (NP0008533)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 06:05:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:00:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0008533 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Obelmycin C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Obelmycin C is found in Streptomyces violaceus. It was first documented in 1991 (PMID: 1955394). Based on a literature review very few articles have been published on (7R,8R,10S)-10-{[(2S,4S,5R,6R)-4-(dimethylamino)-5-{[(2S,4R,5R,6R)-4-hydroxy-5-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-7-{[(2S,4S,5S,6R)-4-(dimethylamino)-5-{[(2S,5S,6R)-5-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-8-ethyl-1,4,6,8,11-pentahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0008533 (Obelmycin C)
Mrv1652307012119563D
172181 0 0 0 0 999 V2000
-1.3242 0.9367 -2.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8203 0.4969 -1.1072 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2791 -0.8980 -1.2081 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7432 -0.9165 -2.1364 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2517 -1.3850 0.1819 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2825 -2.4601 -0.2440 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2719 -1.7174 -0.8178 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4857 -1.7972 -0.1304 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5141 -0.5862 0.8701 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9851 -0.3753 1.1745 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0281 0.4429 2.3560 N 0 0 1 0 0 0 0 0 0 0 0 0
4.4234 1.7382 2.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3910 -0.2709 3.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5137 0.3549 -0.0590 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8753 0.3166 -0.1803 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5132 1.4857 0.0909 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4988 1.1935 1.2178 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9111 1.0128 0.6147 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8001 0.1175 -0.4062 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2963 2.4122 0.1657 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4251 2.5039 -0.5841 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5022 3.1069 0.0869 C 0 0 1 0 0 0 0 0 0 0 0 0
13.6282 2.1134 0.0356 C 0 0 1 0 0 0 0 0 0 0 0 0
14.8647 2.6813 0.6608 C 0 0 1 0 0 0 0 0 0 0 0 0
14.7107 4.1626 0.8446 C 0 0 2 0 0 0 0 0 0 0 0 0
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14.0705 4.7628 -0.3677 C 0 0 2 0 0 0 0 0 0 0 0 0
14.0053 6.2754 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8609 4.2021 -0.6882 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0606 3.0377 -0.3781 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.3565 -2.1744 0.5408 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4393 -0.8970 1.4450 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6480 -1.1894 2.7942 N 0 0 1 0 0 0 0 0 0 0 0 0
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-3.4961 -1.8332 3.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4212 -0.0146 0.7382 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6706 -0.0203 1.0357 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5987 0.9014 1.0992 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6998 0.6315 0.0972 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0484 0.4526 0.7669 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3797 1.6630 1.6008 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.9695 2.6761 0.8549 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.2646 2.9783 1.2476 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.2175 4.4032 1.7858 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.0262 5.3430 0.9214 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.4236 4.7704 0.8390 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.0489 4.9645 2.0798 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.4067 3.3097 0.5190 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.3271 3.0892 -0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1624 2.8224 0.2179 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1554 2.0888 2.3185 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5115 2.4899 3.7389 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1298 1.1722 2.3660 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.5115 -2.6589 0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.0705 0.2381 0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4224 -1.3606 1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1307 2.5648 2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9504 1.9653 3.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5597 1.7732 1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3305 0.0687 3.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9105 0.0206 4.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4390 -1.3822 3.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1719 1.3801 0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8399 2.2997 0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2653 0.2094 1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5182 1.9544 1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.3890 1.1774 0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.4465 3.3810 0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1397 -4.4502 -3.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.7880 3.0312 1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6806 3.0742 4.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0942 -10.9145 -4.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.1344 -9.2169 -1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0008533 (Obelmycin C)
RDKit 3D
172181 0 0 0 0 0 0 0 0999 V2000
-1.3242 0.9367 -2.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8203 0.4969 -1.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2791 -0.8980 -1.2081 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7432 -0.9165 -2.1364 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2517 -1.3850 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2825 -2.4601 -0.2440 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2719 -1.7174 -0.8178 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4857 -1.7972 -0.1304 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5141 -0.5862 0.8701 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9851 -0.3753 1.1745 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0281 0.4429 2.3560 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4234 1.7382 2.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3910 -0.2709 3.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5137 0.3549 -0.0590 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8753 0.3166 -0.1803 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5132 1.4857 0.0909 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4988 1.1935 1.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9111 1.0128 0.6147 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8001 0.1175 -0.4062 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2963 2.4122 0.1657 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4251 2.5039 -0.5841 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5022 3.1069 0.0869 C 0 0 1 0 0 0 0 0 0 0 0 0
13.6282 2.1134 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8647 2.6813 0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7107 4.1626 0.8446 C 0 0 2 0 0 0 0 0 0 0 0 0
14.0292 4.5201 2.0011 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0705 4.7628 -0.3677 C 0 0 2 0 0 0 0 0 0 0 0 0
14.0053 6.2754 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0008533 (Obelmycin C)
Mrv1652307012119563D
172181 0 0 0 0 999 V2000
-1.3242 0.9367 -2.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.5132 1.4857 0.0909 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.4390 -1.3822 3.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1719 1.3801 0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8399 2.2997 0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2653 0.2094 1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5182 1.9544 1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5550 0.6721 1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1767 0.4516 -1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5370 2.9291 1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2676 3.3547 1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3890 1.1774 0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8957 1.8531 -1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0585 2.2222 1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7819 2.4281 0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7559 4.6147 0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3777 5.4035 2.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7536 4.5223 -1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9309 6.6879 -0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1170 6.5639 -0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9337 6.6550 0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4465 3.3810 0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3925 4.0202 -2.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3478 4.9219 -1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0898 4.8385 -0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9455 0.2356 -1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8109 -0.2849 -2.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4304 -0.9211 -3.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5948 0.8238 -2.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0228 -5.5937 -0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1397 -4.4502 -3.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7467 -1.7963 -2.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0684 -2.3064 -1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3690 -2.5768 0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8236 -2.9789 1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4338 -0.4469 1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6488 -1.8547 2.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2136 -1.2920 4.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6278 -2.8929 3.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6271 -2.9132 3.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2349 -1.3700 4.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5800 -1.7170 2.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0016 1.0160 0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1592 1.8830 0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8010 1.5310 -0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4669 -0.2109 -0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8196 0.2044 0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9559 -0.4109 1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1291 1.3404 2.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5436 2.3277 2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6079 4.4637 2.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1829 4.8056 1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0748 6.3033 1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5654 5.5038 -0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9876 5.3796 0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8157 5.8513 2.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9012 2.7310 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8068 3.4475 -1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.5871 2.0344 -0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.2257 3.7501 -0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7880 3.0312 1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6806 3.0742 4.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6789 1.5955 4.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3825 3.1728 3.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8253 -1.2202 -1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7788 0.7443 -1.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0325 1.0028 -2.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7026 1.7632 -1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8855 -9.3946 -5.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0942 -10.9145 -4.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1132 -11.3752 -3.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1344 -9.2169 -1.8890 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 6 0 0 0
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7 8 1 0 0 0 0
8 9 1 0 0 0 0
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24 25 1 0 0 0 0
25 26 1 0 0 0 0
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27 28 1 0 0 0 0
27 29 1 0 0 0 0
20 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
14 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
6 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
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40 41 1 0 0 0 0
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41 43 2 0 0 0 0
43 44 1 0 0 0 0
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49 50 1 0 0 0 0
49 51 1 0 0 0 0
48 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
57 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
52 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
40 73 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
75 76 2 0 0 0 0
76 77 1 0 0 0 0
76 78 1 0 0 0 0
78 79 2 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
80 82 2 0 0 0 0
82 83 1 0 0 0 0
83 84 2 0 0 0 0
44 3 1 0 0 0 0
72 46 1 0 0 0 0
82 75 1 0 0 0 0
35 8 1 0 0 0 0
43 36 1 0 0 0 0
69 54 1 0 0 0 0
32 16 1 0 0 0 0
83 39 1 0 0 0 0
29 22 1 0 0 0 0
66 59 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
2 88 1 0 0 0 0
2 89 1 0 0 0 0
4 90 1 0 0 0 0
5 91 1 0 0 0 0
5 92 1 0 0 0 0
6 93 1 1 0 0 0
8 94 1 1 0 0 0
9 95 1 0 0 0 0
9 96 1 0 0 0 0
10 97 1 1 0 0 0
12 98 1 0 0 0 0
12 99 1 0 0 0 0
12100 1 0 0 0 0
13101 1 0 0 0 0
13102 1 0 0 0 0
13103 1 0 0 0 0
14104 1 1 0 0 0
16105 1 1 0 0 0
17106 1 0 0 0 0
17107 1 0 0 0 0
18108 1 1 0 0 0
19109 1 0 0 0 0
20110 1 1 0 0 0
22111 1 1 0 0 0
23112 1 0 0 0 0
23113 1 0 0 0 0
24114 1 0 0 0 0
24115 1 0 0 0 0
25116 1 1 0 0 0
26117 1 0 0 0 0
27118 1 6 0 0 0
28119 1 0 0 0 0
28120 1 0 0 0 0
28121 1 0 0 0 0
30122 1 1 0 0 0
31123 1 0 0 0 0
31124 1 0 0 0 0
31125 1 0 0 0 0
33126 1 6 0 0 0
34127 1 0 0 0 0
34128 1 0 0 0 0
34129 1 0 0 0 0
38130 1 0 0 0 0
42131 1 0 0 0 0
44132 1 6 0 0 0
46133 1 6 0 0 0
47134 1 0 0 0 0
47135 1 0 0 0 0
48136 1 1 0 0 0
50137 1 0 0 0 0
50138 1 0 0 0 0
50139 1 0 0 0 0
51140 1 0 0 0 0
51141 1 0 0 0 0
51142 1 0 0 0 0
52143 1 6 0 0 0
54144 1 6 0 0 0
55145 1 0 0 0 0
55146 1 0 0 0 0
56147 1 0 0 0 0
56148 1 0 0 0 0
57149 1 1 0 0 0
59150 1 1 0 0 0
60151 1 0 0 0 0
60152 1 0 0 0 0
61153 1 0 0 0 0
61154 1 0 0 0 0
62155 1 6 0 0 0
63156 1 0 0 0 0
64157 1 1 0 0 0
65158 1 0 0 0 0
65159 1 0 0 0 0
65160 1 0 0 0 0
67161 1 6 0 0 0
68162 1 0 0 0 0
68163 1 0 0 0 0
68164 1 0 0 0 0
70165 1 6 0 0 0
71166 1 0 0 0 0
71167 1 0 0 0 0
71168 1 0 0 0 0
77169 1 0 0 0 0
78170 1 0 0 0 0
79171 1 0 0 0 0
81172 1 0 0 0 0
M END
> <DATABASE_ID>
NP0008533
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C2C(=O)C3=C(C(=O)C2=C(O[H])C([H])=C1[H])C(O[H])=C1C(=C3O[H])[C@@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C4([H])[H])[C@]([H])(O[H])C3([H])[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C2([H])[H])C([H])([H])[C@](O[H])(C([H])([H])C([H])([H])[H])[C@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C3([H])[H])C([H])([H])C2([H])[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C1([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C60H88N2O22/c1-12-60(72)24-39(80-43-21-31(61(8)9)57(29(6)76-43)83-45-23-37(67)58(30(7)78-45)82-41-19-16-34(64)26(3)74-41)48-51(55(71)50-49(54(48)70)52(68)46-35(65)13-14-36(66)47(46)53(50)69)59(60)84-44-22-32(62(10)11)56(28(5)77-44)81-42-20-17-38(27(4)75-42)79-40-18-15-33(63)25(2)73-40/h13-14,25-34,37-45,56-59,63-67,70-72H,12,15-24H2,1-11H3/t25-,26+,27-,28-,29-,30-,31+,32+,33+,34+,37-,38+,39+,40+,41+,42+,43-,44+,45+,56-,57+,58+,59-,60-/m1/s1
> <INCHI_KEY>
GTVYNXUSLXVORL-PFKASXCOSA-N
> <FORMULA>
C60H88N2O22
> <MOLECULAR_WEIGHT>
1189.356
> <EXACT_MASS>
1188.582872482
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
172
> <JCHEM_AVERAGE_POLARIZABILITY>
130.99982505753303
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(7R,8R,10S)-10-{[(2S,4S,5R,6R)-4-(dimethylamino)-5-{[(2S,4R,5R,6R)-4-hydroxy-5-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-7-{[(2S,4S,5S,6R)-4-(dimethylamino)-5-{[(2S,5S,6R)-5-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-8-ethyl-1,4,6,8,11-pentahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione
> <ALOGPS_LOGP>
2.70
> <JCHEM_LOGP>
6.170943788018088
> <ALOGPS_LOGS>
-3.38
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
8.841446066620565
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.551533016729564
> <JCHEM_PKA_STRONGEST_BASIC>
8.426171629875547
> <JCHEM_POLAR_SURFACE_AREA>
313.21999999999997
> <JCHEM_REFRACTIVITY>
297.2932
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.92e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(7R,8R,10S)-10-{[(2S,4S,5R,6R)-4-(dimethylamino)-5-{[(2S,4R,5R,6R)-4-hydroxy-5-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-7-{[(2S,4S,5S,6R)-4-(dimethylamino)-5-{[(2S,5S,6R)-5-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-8-ethyl-1,4,6,8,11-pentahydroxy-9,10-dihydro-7H-tetracene-5,12-dione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0008533 (Obelmycin C)
RDKit 3D
172181 0 0 0 0 0 0 0 0999 V2000
-1.3242 0.9367 -2.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8203 0.4969 -1.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2791 -0.8980 -1.2081 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7432 -0.9165 -2.1364 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2517 -1.3850 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2825 -2.4601 -0.2440 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2719 -1.7174 -0.8178 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4857 -1.7972 -0.1304 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5141 -0.5862 0.8701 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9851 -0.3753 1.1745 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0281 0.4429 2.3560 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4234 1.7382 2.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3910 -0.2709 3.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5137 0.3549 -0.0590 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8753 0.3166 -0.1803 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5132 1.4857 0.0909 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4988 1.1935 1.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9111 1.0128 0.6147 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8001 0.1175 -0.4062 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2963 2.4122 0.1657 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4251 2.5039 -0.5841 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5022 3.1069 0.0869 C 0 0 1 0 0 0 0 0 0 0 0 0
13.6282 2.1134 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8647 2.6813 0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7107 4.1626 0.8446 C 0 0 2 0 0 0 0 0 0 0 0 0
14.0292 4.5201 2.0011 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0705 4.7628 -0.3677 C 0 0 2 0 0 0 0 0 0 0 0 0
14.0053 6.2754 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8609 4.2021 -0.6882 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0606 3.0377 -0.3781 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2440 4.2351 -1.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2898 2.0165 -0.9733 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8855 -0.3059 -1.2522 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7227 -0.1925 -2.5082 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5083 -1.6273 -0.9804 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5565 -3.4405 -1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2140 -4.7016 -1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4309 -4.8527 -0.6042 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6254 -5.7229 -1.9141 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6219 -5.4796 -2.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2581 -4.2586 -2.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4709 -4.0462 -2.9350 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6397 -3.2663 -1.6408 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3570 -1.9332 -1.5412 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2656 -1.8529 -0.5809 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5859 -1.8924 -0.6967 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3565 -2.1744 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4393 -0.8970 1.4450 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6480 -1.1894 2.7942 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8191 -1.8629 3.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4961 -1.8332 3.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4212 -0.0146 0.7382 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6706 -0.0203 1.0357 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5987 0.9014 1.0992 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6998 0.6315 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0484 0.4526 0.7669 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3797 1.6630 1.6008 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.9695 2.6761 0.8549 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.2646 2.9783 1.2476 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.2175 4.4032 1.7858 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0262 5.3430 0.9214 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.4236 4.7704 0.8390 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.0489 4.9645 2.0798 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.4067 3.3097 0.5190 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.3271 3.0892 -0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1624 2.8224 0.2179 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1554 2.0888 2.3185 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5115 2.4899 3.7389 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1298 1.1722 2.3660 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2826 -0.3380 -0.7971 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7331 0.8330 -1.6173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8973 -0.4663 -1.0244 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2244 -6.5878 -3.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3362 -6.4189 -3.7767 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5908 -7.8897 -3.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1887 -8.9044 -4.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4284 -8.6500 -4.6713 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5919 -10.1463 -4.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6207 -10.3926 -3.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2481 -9.3626 -2.9547 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4546 -9.6552 -2.4150 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6350 -8.1371 -2.8295 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2594 -7.0281 -2.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3661 -7.2388 -1.5543 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8168 0.1755 -3.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4734 1.3478 -3.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0328 1.7918 -2.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0400 1.1660 -0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5394 0.6322 -0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1744 -0.0319 -2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7174 -0.5674 0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0008533 (Obelmycin C)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 -1.324 0.937 -2.440 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.820 0.497 -1.107 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.279 -0.898 -1.208 0.00 0.00 C+0 HETATM 4 O UNK 0 0.743 -0.917 -2.136 0.00 0.00 O+0 HETATM 5 C UNK 0 0.252 -1.385 0.182 0.00 0.00 C+0 HETATM 6 C UNK 0 1.283 -2.460 -0.244 0.00 0.00 C+0 HETATM 7 O UNK 0 2.272 -1.717 -0.818 0.00 0.00 O+0 HETATM 8 C UNK 0 3.486 -1.797 -0.130 0.00 0.00 C+0 HETATM 9 C UNK 0 3.514 -0.586 0.870 0.00 0.00 C+0 HETATM 10 C UNK 0 4.985 -0.375 1.175 0.00 0.00 C+0 HETATM 11 N UNK 0 5.028 0.443 2.356 0.00 0.00 N+0 HETATM 12 C UNK 0 4.423 1.738 2.232 0.00 0.00 C+0 HETATM 13 C UNK 0 4.391 -0.271 3.443 0.00 0.00 C+0 HETATM 14 C UNK 0 5.514 0.355 -0.059 0.00 0.00 C+0 HETATM 15 O UNK 0 6.875 0.317 -0.180 0.00 0.00 O+0 HETATM 16 C UNK 0 7.513 1.486 0.091 0.00 0.00 C+0 HETATM 17 C UNK 0 8.499 1.194 1.218 0.00 0.00 C+0 HETATM 18 C UNK 0 9.911 1.013 0.615 0.00 0.00 C+0 HETATM 19 O UNK 0 9.800 0.118 -0.406 0.00 0.00 O+0 HETATM 20 C UNK 0 10.296 2.412 0.166 0.00 0.00 C+0 HETATM 21 O UNK 0 11.425 2.504 -0.584 0.00 0.00 O+0 HETATM 22 C UNK 0 12.502 3.107 0.087 0.00 0.00 C+0 HETATM 23 C UNK 0 13.628 2.113 0.036 0.00 0.00 C+0 HETATM 24 C UNK 0 14.865 2.681 0.661 0.00 0.00 C+0 HETATM 25 C UNK 0 14.711 4.163 0.845 0.00 0.00 C+0 HETATM 26 O UNK 0 14.029 4.520 2.001 0.00 0.00 O+0 HETATM 27 C UNK 0 14.070 4.763 -0.368 0.00 0.00 C+0 HETATM 28 C UNK 0 14.005 6.275 -0.287 0.00 0.00 C+0 HETATM 29 O UNK 0 12.861 4.202 -0.688 0.00 0.00 O+0 HETATM 30 C UNK 0 9.061 3.038 -0.378 0.00 0.00 C+0 HETATM 31 C UNK 0 9.244 4.235 -1.237 0.00 0.00 C+0 HETATM 32 O UNK 0 8.290 2.017 -0.973 0.00 0.00 O+0 HETATM 33 C UNK 0 4.886 -0.306 -1.252 0.00 0.00 C+0 HETATM 34 C UNK 0 5.723 -0.193 -2.508 0.00 0.00 C+0 HETATM 35 O UNK 0 4.508 -1.627 -0.980 0.00 0.00 O+0 HETATM 36 C UNK 0 0.557 -3.441 -1.062 0.00 0.00 C+0 HETATM 37 C UNK 0 1.214 -4.702 -1.199 0.00 0.00 C+0 HETATM 38 O UNK 0 2.431 -4.853 -0.604 0.00 0.00 O+0 HETATM 39 C UNK 0 0.625 -5.723 -1.914 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.622 -5.480 -2.494 0.00 0.00 C+0 HETATM 41 C UNK 0 -1.258 -4.259 -2.362 0.00 0.00 C+0 HETATM 42 O UNK 0 -2.471 -4.046 -2.935 0.00 0.00 O+0 HETATM 43 C UNK 0 -0.640 -3.266 -1.641 0.00 0.00 C+0 HETATM 44 C UNK 0 -1.357 -1.933 -1.541 0.00 0.00 C+0 HETATM 45 O UNK 0 -2.266 -1.853 -0.581 0.00 0.00 O+0 HETATM 46 C UNK 0 -3.586 -1.892 -0.697 0.00 0.00 C+0 HETATM 47 C UNK 0 -4.356 -2.174 0.541 0.00 0.00 C+0 HETATM 48 C UNK 0 -4.439 -0.897 1.445 0.00 0.00 C+0 HETATM 49 N UNK 0 -4.648 -1.189 2.794 0.00 0.00 N+0 HETATM 50 C UNK 0 -5.819 -1.863 3.207 0.00 0.00 C+0 HETATM 51 C UNK 0 -3.496 -1.833 3.383 0.00 0.00 C+0 HETATM 52 C UNK 0 -5.421 -0.015 0.738 0.00 0.00 C+0 HETATM 53 O UNK 0 -6.671 -0.020 1.036 0.00 0.00 O+0 HETATM 54 C UNK 0 -7.599 0.901 1.099 0.00 0.00 C+0 HETATM 55 C UNK 0 -8.700 0.632 0.097 0.00 0.00 C+0 HETATM 56 C UNK 0 -10.048 0.453 0.767 0.00 0.00 C+0 HETATM 57 C UNK 0 -10.380 1.663 1.601 0.00 0.00 C+0 HETATM 58 O UNK 0 -10.970 2.676 0.855 0.00 0.00 O+0 HETATM 59 C UNK 0 -12.265 2.978 1.248 0.00 0.00 C+0 HETATM 60 C UNK 0 -12.217 4.403 1.786 0.00 0.00 C+0 HETATM 61 C UNK 0 -13.026 5.343 0.921 0.00 0.00 C+0 HETATM 62 C UNK 0 -14.424 4.770 0.839 0.00 0.00 C+0 HETATM 63 O UNK 0 -15.049 4.965 2.080 0.00 0.00 O+0 HETATM 64 C UNK 0 -14.407 3.310 0.519 0.00 0.00 C+0 HETATM 65 C UNK 0 -15.327 3.089 -0.687 0.00 0.00 C+0 HETATM 66 O UNK 0 -13.162 2.822 0.218 0.00 0.00 O+0 HETATM 67 C UNK 0 -9.155 2.089 2.318 0.00 0.00 C+0 HETATM 68 C UNK 0 -9.511 2.490 3.739 0.00 0.00 C+0 HETATM 69 O UNK 0 -8.130 1.172 2.366 0.00 0.00 O+0 HETATM 70 C UNK 0 -5.283 -0.338 -0.797 0.00 0.00 C+0 HETATM 71 C UNK 0 -5.733 0.833 -1.617 0.00 0.00 C+0 HETATM 72 O UNK 0 -3.897 -0.466 -1.024 0.00 0.00 O+0 HETATM 73 C UNK 0 -1.224 -6.588 -3.242 0.00 0.00 C+0 HETATM 74 O UNK 0 -2.336 -6.419 -3.777 0.00 0.00 O+0 HETATM 75 C UNK 0 -0.591 -7.890 -3.397 0.00 0.00 C+0 HETATM 76 C UNK 0 -1.189 -8.904 -4.097 0.00 0.00 C+0 HETATM 77 O UNK 0 -2.428 -8.650 -4.671 0.00 0.00 O+0 HETATM 78 C UNK 0 -0.592 -10.146 -4.237 0.00 0.00 C+0 HETATM 79 C UNK 0 0.621 -10.393 -3.675 0.00 0.00 C+0 HETATM 80 C UNK 0 1.248 -9.363 -2.955 0.00 0.00 C+0 HETATM 81 O UNK 0 2.455 -9.655 -2.415 0.00 0.00 O+0 HETATM 82 C UNK 0 0.635 -8.137 -2.829 0.00 0.00 C+0 HETATM 83 C UNK 0 1.259 -7.028 -2.070 0.00 0.00 C+0 HETATM 84 O UNK 0 2.366 -7.239 -1.554 0.00 0.00 O+0 HETATM 85 H UNK 0 -1.817 0.176 -3.039 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.473 1.348 -3.027 0.00 0.00 H+0 HETATM 87 H UNK 0 -2.033 1.792 -2.251 0.00 0.00 H+0 HETATM 88 H UNK 0 0.040 1.166 -0.852 0.00 0.00 H+0 HETATM 89 H UNK 0 -1.539 0.632 -0.288 0.00 0.00 H+0 HETATM 90 H UNK 0 1.174 -0.032 -2.153 0.00 0.00 H+0 HETATM 91 H UNK 0 0.717 -0.567 0.723 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.546 -1.909 0.700 0.00 0.00 H+0 HETATM 93 H UNK 0 1.595 -2.943 0.714 0.00 0.00 H+0 HETATM 94 H UNK 0 3.511 -2.659 0.532 0.00 0.00 H+0 HETATM 95 H UNK 0 3.010 -0.837 1.796 0.00 0.00 H+0 HETATM 96 H UNK 0 3.071 0.238 0.326 0.00 0.00 H+0 HETATM 97 H UNK 0 5.422 -1.361 1.302 0.00 0.00 H+0 HETATM 98 H UNK 0 5.131 2.565 2.072 0.00 0.00 H+0 HETATM 99 H UNK 0 3.950 1.965 3.239 0.00 0.00 H+0 HETATM 100 H UNK 0 3.560 1.773 1.529 0.00 0.00 H+0 HETATM 101 H UNK 0 3.330 0.069 3.571 0.00 0.00 H+0 HETATM 102 H UNK 0 4.910 0.021 4.387 0.00 0.00 H+0 HETATM 103 H UNK 0 4.439 -1.382 3.285 0.00 0.00 H+0 HETATM 104 H UNK 0 5.172 1.380 0.071 0.00 0.00 H+0 HETATM 105 H UNK 0 6.840 2.300 0.468 0.00 0.00 H+0 HETATM 106 H UNK 0 8.265 0.209 1.700 0.00 0.00 H+0 HETATM 107 H UNK 0 8.518 1.954 1.998 0.00 0.00 H+0 HETATM 108 H UNK 0 10.555 0.672 1.423 0.00 0.00 H+0 HETATM 109 H UNK 0 10.177 0.452 -1.246 0.00 0.00 H+0 HETATM 110 H UNK 0 10.537 2.929 1.151 0.00 0.00 H+0 HETATM 111 H UNK 0 12.268 3.355 1.113 0.00 0.00 H+0 HETATM 112 H UNK 0 13.389 1.177 0.590 0.00 0.00 H+0 HETATM 113 H UNK 0 13.896 1.853 -1.019 0.00 0.00 H+0 HETATM 114 H UNK 0 15.059 2.222 1.678 0.00 0.00 H+0 HETATM 115 H UNK 0 15.782 2.428 0.073 0.00 0.00 H+0 HETATM 116 H UNK 0 15.756 4.615 0.877 0.00 0.00 H+0 HETATM 117 H UNK 0 14.378 5.404 2.283 0.00 0.00 H+0 HETATM 118 H UNK 0 14.754 4.522 -1.235 0.00 0.00 H+0 HETATM 119 H UNK 0 14.931 6.688 -0.706 0.00 0.00 H+0 HETATM 120 H UNK 0 13.117 6.564 -0.886 0.00 0.00 H+0 HETATM 121 H UNK 0 13.934 6.655 0.754 0.00 0.00 H+0 HETATM 122 H UNK 0 8.447 3.381 0.508 0.00 0.00 H+0 HETATM 123 H UNK 0 9.393 4.020 -2.321 0.00 0.00 H+0 HETATM 124 H UNK 0 8.348 4.922 -1.154 0.00 0.00 H+0 HETATM 125 H UNK 0 10.090 4.838 -0.847 0.00 0.00 H+0 HETATM 126 H UNK 0 3.946 0.236 -1.478 0.00 0.00 H+0 HETATM 127 H UNK 0 6.811 -0.285 -2.317 0.00 0.00 H+0 HETATM 128 H UNK 0 5.430 -0.921 -3.274 0.00 0.00 H+0 HETATM 129 H UNK 0 5.595 0.824 -2.979 0.00 0.00 H+0 HETATM 130 H UNK 0 3.023 -5.594 -0.570 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.140 -4.450 -3.458 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.747 -1.796 -2.538 0.00 0.00 H+0 HETATM 133 H UNK 0 -4.068 -2.306 -1.597 0.00 0.00 H+0 HETATM 134 H UNK 0 -5.369 -2.577 0.369 0.00 0.00 H+0 HETATM 135 H UNK 0 -3.824 -2.979 1.100 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.434 -0.447 1.313 0.00 0.00 H+0 HETATM 137 H UNK 0 -6.649 -1.855 2.486 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.214 -1.292 4.106 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.628 -2.893 3.636 0.00 0.00 H+0 HETATM 140 H UNK 0 -3.627 -2.913 3.574 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.235 -1.370 4.372 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.580 -1.717 2.769 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.002 1.016 0.711 0.00 0.00 H+0 HETATM 144 H UNK 0 -7.159 1.883 0.814 0.00 0.00 H+0 HETATM 145 H UNK 0 -8.801 1.531 -0.539 0.00 0.00 H+0 HETATM 146 H UNK 0 -8.467 -0.211 -0.582 0.00 0.00 H+0 HETATM 147 H UNK 0 -10.820 0.204 0.036 0.00 0.00 H+0 HETATM 148 H UNK 0 -9.956 -0.411 1.454 0.00 0.00 H+0 HETATM 149 H UNK 0 -11.129 1.340 2.352 0.00 0.00 H+0 HETATM 150 H UNK 0 -12.544 2.328 2.089 0.00 0.00 H+0 HETATM 151 H UNK 0 -12.608 4.464 2.843 0.00 0.00 H+0 HETATM 152 H UNK 0 -11.183 4.806 1.831 0.00 0.00 H+0 HETATM 153 H UNK 0 -13.075 6.303 1.460 0.00 0.00 H+0 HETATM 154 H UNK 0 -12.565 5.504 -0.054 0.00 0.00 H+0 HETATM 155 H UNK 0 -14.988 5.380 0.102 0.00 0.00 H+0 HETATM 156 H UNK 0 -14.816 5.851 2.396 0.00 0.00 H+0 HETATM 157 H UNK 0 -14.901 2.731 1.345 0.00 0.00 H+0 HETATM 158 H UNK 0 -14.807 3.447 -1.597 0.00 0.00 H+0 HETATM 159 H UNK 0 -15.587 2.034 -0.834 0.00 0.00 H+0 HETATM 160 H UNK 0 -16.226 3.750 -0.586 0.00 0.00 H+0 HETATM 161 H UNK 0 -8.788 3.031 1.834 0.00 0.00 H+0 HETATM 162 H UNK 0 -8.681 3.074 4.196 0.00 0.00 H+0 HETATM 163 H UNK 0 -9.679 1.595 4.350 0.00 0.00 H+0 HETATM 164 H UNK 0 -10.383 3.173 3.707 0.00 0.00 H+0 HETATM 165 H UNK 0 -5.825 -1.220 -1.053 0.00 0.00 H+0 HETATM 166 H UNK 0 -6.779 0.744 -1.993 0.00 0.00 H+0 HETATM 167 H UNK 0 -5.032 1.003 -2.483 0.00 0.00 H+0 HETATM 168 H UNK 0 -5.703 1.763 -1.017 0.00 0.00 H+0 HETATM 169 H UNK 0 -2.886 -9.395 -5.191 0.00 0.00 H+0 HETATM 170 H UNK 0 -1.094 -10.915 -4.795 0.00 0.00 H+0 HETATM 171 H UNK 0 1.113 -11.375 -3.771 0.00 0.00 H+0 HETATM 172 H UNK 0 3.134 -9.217 -1.889 0.00 0.00 H+0 CONECT 1 2 85 86 87 CONECT 2 1 3 88 89 CONECT 3 2 4 5 44 CONECT 4 3 90 CONECT 5 3 6 91 92 CONECT 6 5 7 36 93 CONECT 7 6 8 CONECT 8 7 9 35 94 CONECT 9 8 10 95 96 CONECT 10 9 11 14 97 CONECT 11 10 12 13 CONECT 12 11 98 99 100 CONECT 13 11 101 102 103 CONECT 14 10 15 33 104 CONECT 15 14 16 CONECT 16 15 17 32 105 CONECT 17 16 18 106 107 CONECT 18 17 19 20 108 CONECT 19 18 109 CONECT 20 18 21 30 110 CONECT 21 20 22 CONECT 22 21 23 29 111 CONECT 23 22 24 112 113 CONECT 24 23 25 114 115 CONECT 25 24 26 27 116 CONECT 26 25 117 CONECT 27 25 28 29 118 CONECT 28 27 119 120 121 CONECT 29 27 22 CONECT 30 20 31 32 122 CONECT 31 30 123 124 125 CONECT 32 30 16 CONECT 33 14 34 35 126 CONECT 34 33 127 128 129 CONECT 35 33 8 CONECT 36 6 37 43 CONECT 37 36 38 39 CONECT 38 37 130 CONECT 39 37 40 83 CONECT 40 39 41 73 CONECT 41 40 42 43 CONECT 42 41 131 CONECT 43 41 44 36 CONECT 44 43 45 3 132 CONECT 45 44 46 CONECT 46 45 47 72 133 CONECT 47 46 48 134 135 CONECT 48 47 49 52 136 CONECT 49 48 50 51 CONECT 50 49 137 138 139 CONECT 51 49 140 141 142 CONECT 52 48 53 70 143 CONECT 53 52 54 CONECT 54 53 55 69 144 CONECT 55 54 56 145 146 CONECT 56 55 57 147 148 CONECT 57 56 58 67 149 CONECT 58 57 59 CONECT 59 58 60 66 150 CONECT 60 59 61 151 152 CONECT 61 60 62 153 154 CONECT 62 61 63 64 155 CONECT 63 62 156 CONECT 64 62 65 66 157 CONECT 65 64 158 159 160 CONECT 66 64 59 CONECT 67 57 68 69 161 CONECT 68 67 162 163 164 CONECT 69 67 54 CONECT 70 52 71 72 165 CONECT 71 70 166 167 168 CONECT 72 70 46 CONECT 73 40 74 75 CONECT 74 73 CONECT 75 73 76 82 CONECT 76 75 77 78 CONECT 77 76 169 CONECT 78 76 79 170 CONECT 79 78 80 171 CONECT 80 79 81 82 CONECT 81 80 172 CONECT 82 80 83 75 CONECT 83 82 84 39 CONECT 84 83 CONECT 85 1 CONECT 86 1 CONECT 87 1 CONECT 88 2 CONECT 89 2 CONECT 90 4 CONECT 91 5 CONECT 92 5 CONECT 93 6 CONECT 94 8 CONECT 95 9 CONECT 96 9 CONECT 97 10 CONECT 98 12 CONECT 99 12 CONECT 100 12 CONECT 101 13 CONECT 102 13 CONECT 103 13 CONECT 104 14 CONECT 105 16 CONECT 106 17 CONECT 107 17 CONECT 108 18 CONECT 109 19 CONECT 110 20 CONECT 111 22 CONECT 112 23 CONECT 113 23 CONECT 114 24 CONECT 115 24 CONECT 116 25 CONECT 117 26 CONECT 118 27 CONECT 119 28 CONECT 120 28 CONECT 121 28 CONECT 122 30 CONECT 123 31 CONECT 124 31 CONECT 125 31 CONECT 126 33 CONECT 127 34 CONECT 128 34 CONECT 129 34 CONECT 130 38 CONECT 131 42 CONECT 132 44 CONECT 133 46 CONECT 134 47 CONECT 135 47 CONECT 136 48 CONECT 137 50 CONECT 138 50 CONECT 139 50 CONECT 140 51 CONECT 141 51 CONECT 142 51 CONECT 143 52 CONECT 144 54 CONECT 145 55 CONECT 146 55 CONECT 147 56 CONECT 148 56 CONECT 149 57 CONECT 150 59 CONECT 151 60 CONECT 152 60 CONECT 153 61 CONECT 154 61 CONECT 155 62 CONECT 156 63 CONECT 157 64 CONECT 158 65 CONECT 159 65 CONECT 160 65 CONECT 161 67 CONECT 162 68 CONECT 163 68 CONECT 164 68 CONECT 165 70 CONECT 166 71 CONECT 167 71 CONECT 168 71 CONECT 169 77 CONECT 170 78 CONECT 171 79 CONECT 172 81 MASTER 0 0 0 0 0 0 0 0 172 0 362 0 END SMILES for NP0008533 (Obelmycin C)[H]OC1=C2C(=O)C3=C(C(=O)C2=C(O[H])C([H])=C1[H])C(O[H])=C1C(=C3O[H])[C@@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C4([H])[H])[C@]([H])(O[H])C3([H])[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C2([H])[H])C([H])([H])[C@](O[H])(C([H])([H])C([H])([H])[H])[C@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C3([H])[H])C([H])([H])C2([H])[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C1([H])[H] INCHI for NP0008533 (Obelmycin C)InChI=1S/C60H88N2O22/c1-12-60(72)24-39(80-43-21-31(61(8)9)57(29(6)76-43)83-45-23-37(67)58(30(7)78-45)82-41-19-16-34(64)26(3)74-41)48-51(55(71)50-49(54(48)70)52(68)46-35(65)13-14-36(66)47(46)53(50)69)59(60)84-44-22-32(62(10)11)56(28(5)77-44)81-42-20-17-38(27(4)75-42)79-40-18-15-33(63)25(2)73-40/h13-14,25-34,37-45,56-59,63-67,70-72H,12,15-24H2,1-11H3/t25-,26+,27-,28-,29-,30-,31+,32+,33+,34+,37-,38+,39+,40+,41+,42+,43-,44+,45+,56-,57+,58+,59-,60-/m1/s1 3D Structure for NP0008533 (Obelmycin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H88N2O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1189.3560 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1188.58287 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (7R,8R,10S)-10-{[(2S,4S,5R,6R)-4-(dimethylamino)-5-{[(2S,4R,5R,6R)-4-hydroxy-5-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-7-{[(2S,4S,5S,6R)-4-(dimethylamino)-5-{[(2S,5S,6R)-5-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-8-ethyl-1,4,6,8,11-pentahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (7R,8R,10S)-10-{[(2S,4S,5R,6R)-4-(dimethylamino)-5-{[(2S,4R,5R,6R)-4-hydroxy-5-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-7-{[(2S,4S,5S,6R)-4-(dimethylamino)-5-{[(2S,5S,6R)-5-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-8-ethyl-1,4,6,8,11-pentahydroxy-9,10-dihydro-7H-tetracene-5,12-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@@]1(O)C[C@H](O[C@@H]2C[C@@H]([C@@H](O[C@H]3C[C@@H](O)[C@@H](O[C@H]4CC[C@H](O)[C@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)N(C)C)C2=C(O)C3=C(C(O)=C2[C@H]1O[C@H]1C[C@@H]([C@H](O[C@H]2CC[C@H](O[C@H]4CC[C@H](O)[C@@H](C)O4)[C@@H](C)O2)[C@@H](C)O1)N(C)C)C(=O)C1=C(O)C=CC(O)=C1C3=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H88N2O22/c1-12-60(72)24-39(80-43-21-31(61(8)9)57(29(6)76-43)83-45-23-37(67)58(30(7)78-45)82-41-19-16-34(64)26(3)74-41)48-51(55(71)50-49(54(48)70)52(68)46-35(65)13-14-36(66)47(46)53(50)69)59(60)84-44-22-32(62(10)11)56(28(5)77-44)81-42-20-17-38(27(4)75-42)79-40-18-15-33(63)25(2)73-40/h13-14,25-34,37-45,56-59,63-67,70-72H,12,15-24H2,1-11H3/t25-,26+,27-,28-,29-,30-,31+,32+,33+,34+,37-,38+,39+,40+,41+,42+,43-,44+,45+,56-,57+,58+,59-,60-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GTVYNXUSLXVORL-PFKASXCOSA-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 | NPA021284 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443209 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139589240 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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