Showing NP-Card for Clethramycin (NP0004919)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:18:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:50:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004919 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Clethramycin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Clethramycin is found in Streptomyces hygroscopicus and Streptomyces malaysiensis. Clethramycin was first documented in 2003 (PMID: 14563160). Based on a literature review very few articles have been published on (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-carbamimidamido-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulfooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0004919 (Clethramycin)
Mrv1652307012117593D
184183 0 0 0 0 999 V2000
-4.5170 0.5490 8.7287 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3751 1.1373 9.4909 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4784 6.6969 4.9864 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5966 6.9034 3.7812 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3339 7.4458 2.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6393 7.7799 2.6240 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2589 8.3173 1.3524 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4734 7.3654 1.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7326 9.7007 1.6073 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5689 10.4239 2.0262 O 0 0 0 0 0 0 0 0 0 0 0 0
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-8.2670 9.8210 -0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.1765 7.6438 3.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1515 -2.4095 8.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4809 1.7495 11.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
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14104 1 1 0 0 0
15105 1 0 0 0 0
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17107 1 0 0 0 0
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18110 1 1 0 0 0
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22114 1 0 0 0 0
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82182 1 0 0 0 0
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85184 1 0 0 0 0
M END
3D MOL for NP0004919 (Clethramycin)
RDKit 3D
184183 0 0 0 0 0 0 0 0999 V2000
-4.5170 0.5490 8.7287 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3751 1.1373 9.4909 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9673 2.3518 9.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6502 3.0402 8.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2763 4.2590 7.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9668 4.9522 6.5805 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6748 6.1203 6.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4784 6.6969 4.9864 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5966 6.9034 3.7812 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3339 7.4458 2.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6393 7.7799 2.6240 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2589 8.3173 1.3524 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4734 7.3654 1.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7326 9.7007 1.6073 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5689 10.4239 2.0262 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1853 10.4311 0.3670 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2670 9.8210 -0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0906 10.9850 -0.4866 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6674 11.5966 -1.5988 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0926 10.0039 -0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2037 9.2755 -2.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1413 8.3341 -2.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1111 7.5283 -3.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9755 6.6376 -3.5415 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7890 5.7744 -4.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6293 4.9317 -4.5927 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3271 4.0347 -5.4798 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0957 3.3062 -5.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3340 2.3381 -6.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6279 1.7117 -5.8987 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1683 0.7231 -6.5927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4918 0.2262 -6.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5995 0.2200 -7.1043 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7567 -0.1853 -6.4011 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7699 1.1575 -6.2319 S 0 0 1 0 0 6 0 0 0 0 0 0
6.2557 2.0694 -5.1434 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1829 0.7087 -5.9584 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7840 2.0541 -7.6492 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4823 -0.7341 -8.2863 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3161 -0.4202 -9.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3388 -2.1483 -7.7654 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4435 -2.8145 -8.2171 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2532 -2.6702 -6.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9378 -4.1242 -6.3321 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0555 -5.0003 -7.3667 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7302 -4.3618 -5.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5479 -5.7282 -4.5048 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2051 -5.9522 -4.1817 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3763 -5.8226 -3.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4327 -6.8728 -2.4597 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2730 -6.9002 -1.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5912 -7.1417 0.0419 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9168 -8.3655 0.0681 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6883 -6.0087 0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1460 -6.4779 1.8569 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2553 -6.6993 2.7007 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0849 -5.7440 2.5288 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7993 -5.6166 1.7997 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8510 -4.9166 2.6515 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8546 -4.7017 0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1161 -4.9788 -0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1130 -4.1055 -1.6860 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6502 -3.6817 -1.8057 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1428 -4.7737 -2.0105 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4064 -2.5319 -2.7041 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1111 -2.2667 -2.6944 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3793 -1.1806 -3.4604 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6224 -2.2010 -1.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8788 -2.4379 -0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1800 -2.3264 0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7022 -3.6750 0.9220 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8829 -3.9970 0.3209 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6818 -3.8805 2.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2282 -5.2365 2.7711 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4374 -6.1936 2.0693 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0297 -5.5342 4.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5885 -5.5814 4.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3173 -5.9116 6.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8410 -4.9884 7.0430 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0323 -4.1032 7.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6752 -4.1017 7.1716 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5079 -3.1821 8.5291 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7486 0.3581 10.5699 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2054 -0.7909 10.8206 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6890 0.8140 11.3205 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6227 -0.5308 9.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2807 0.5271 7.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4768 1.0290 8.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.8042 9.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4776 2.5638 7.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4513 4.7201 8.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8159 4.4284 6.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8686 6.6741 6.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2623 5.9904 4.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9731 7.6441 5.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7342 7.5540 4.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1180 5.9353 3.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8145 7.6046 1.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1765 7.6438 3.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5400 8.1629 0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7317 7.2675 0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2854 7.7243 1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2216 6.3474 1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4270 9.7186 2.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8354 11.3538 2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6807 11.3889 0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0378 9.2876 0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8579 10.6558 -0.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9321 9.2040 -1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5534 11.8133 0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1306 10.9810 -2.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1755 9.8610 -0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0415 9.3501 -2.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2805 8.2706 -1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9403 7.5697 -4.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1667 6.6721 -2.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5618 5.7081 -5.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8850 5.0687 -3.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0240 3.8708 -6.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5844 3.5530 -4.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3162 2.0778 -6.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2327 2.0698 -5.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5869 0.3578 -7.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8147 0.7129 -5.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3007 -0.8451 -5.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7843 1.2276 -7.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8449 3.0325 -7.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4048 -0.7077 -8.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4414 -1.0780 -9.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5842 -0.6680 -10.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0641 0.6549 -9.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2427 -2.1423 -5.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2849 -2.7438 -7.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8509 -4.0399 -5.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2245 -5.0441 -7.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8270 -4.2941 -5.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5896 -3.5561 -4.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8666 -6.4922 -5.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6728 -5.1813 -4.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9865 -4.9633 -2.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8266 -7.7396 -2.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0392 -7.7301 -1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9052 -5.9791 -1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3814 -7.2464 0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1009 -8.8942 0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8806 -5.8381 -0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3433 -5.1153 0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7646 -7.5428 1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3900 -5.9472 3.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4263 -4.7303 2.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8609 -6.2882 3.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3507 -6.5756 1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2927 -4.0384 2.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4913 -3.8319 0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4869 -5.8525 -0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3472 -4.7503 -2.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8047 -3.2672 -1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4163 -3.2997 -0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3906 -4.9272 -2.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9104 -1.6119 -2.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6503 -2.7944 -3.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5490 -3.2030 -3.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8544 -0.4858 -2.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8983 -1.9148 -0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6449 -2.6915 -1.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9632 -1.5536 0.6467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2905 -2.0447 1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9006 -4.4469 0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1929 -3.2560 -0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2772 -3.0607 2.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6564 -3.7420 2.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2693 -5.3838 2.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0520 -6.8807 1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5077 -6.5181 4.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5816 -4.7687 4.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1021 -6.3756 4.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0764 -4.6408 4.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6418 -6.9750 6.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1989 -5.9642 6.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0081 -4.8427 7.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3129 -3.3546 6.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1757 -3.3056 9.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1515 -2.4095 8.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4809 1.7495 11.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
14 16 1 0
16 17 1 0
16 18 1 0
18 19 1 0
18 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
31 32 1 0
32 33 1 0
33 34 1 0
35 34 1 6
35 36 2 0
35 37 2 0
35 38 1 0
33 39 1 0
39 40 1 0
39 41 1 0
41 42 2 0
41 43 1 0
43 44 1 0
44 45 1 0
44 46 1 0
46 47 1 0
47 48 1 0
47 49 1 0
49 50 2 0
50 51 1 0
51 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
55 56 1 0
55 57 1 0
57 58 1 0
58 59 1 0
58 60 1 0
60 61 2 0
61 62 1 0
62 63 1 0
63 64 1 0
63 65 1 0
65 66 1 0
66 67 1 0
66 68 1 0
68 69 2 0
69 70 1 0
70 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
74 75 1 0
74 76 1 0
76 77 1 0
77 78 1 0
78 79 1 0
79 80 2 3
80 81 1 0
80 82 1 0
2 83 1 0
83 84 2 0
83 85 1 0
1 86 1 0
1 87 1 0
1 88 1 0
3 89 1 0
4 90 1 0
5 91 1 0
6 92 1 0
7 93 1 0
8 94 1 0
8 95 1 0
9 96 1 0
9 97 1 0
10 98 1 0
11 99 1 0
12100 1 6
13101 1 0
13102 1 0
13103 1 0
14104 1 1
15105 1 0
16106 1 1
17107 1 0
17108 1 0
17109 1 0
18110 1 1
19111 1 0
20112 1 0
21113 1 0
22114 1 0
23115 1 0
24116 1 0
25117 1 0
26118 1 0
27119 1 0
28120 1 0
29121 1 0
30122 1 0
31123 1 0
32124 1 0
32125 1 0
33126 1 6
38127 1 0
39128 1 6
40129 1 0
40130 1 0
40131 1 0
43132 1 0
43133 1 0
44134 1 1
45135 1 0
46136 1 0
46137 1 0
47138 1 6
48139 1 0
49140 1 0
50141 1 0
51142 1 0
51143 1 0
52144 1 1
53145 1 0
54146 1 0
54147 1 0
55148 1 6
56149 1 0
57150 1 0
57151 1 0
58152 1 6
59153 1 0
60154 1 0
61155 1 0
62156 1 0
62157 1 0
63158 1 1
64159 1 0
65160 1 0
65161 1 0
66162 1 6
67163 1 0
68164 1 0
69165 1 0
70166 1 0
70167 1 0
71168 1 6
72169 1 0
73170 1 0
73171 1 0
74172 1 6
75173 1 0
76174 1 0
76175 1 0
77176 1 0
77177 1 0
78178 1 0
78179 1 0
81180 1 0
81181 1 0
82182 1 0
82183 1 0
85184 1 0
M END
3D SDF for NP0004919 (Clethramycin)
Mrv1652307012117593D
184183 0 0 0 0 999 V2000
-4.5170 0.5490 8.7287 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3751 1.1373 9.4909 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9673 2.3518 9.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6502 3.0402 8.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2763 4.2590 7.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9668 4.9522 6.5805 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6748 6.1203 6.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4784 6.6969 4.9864 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5966 6.9034 3.7812 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3339 7.4458 2.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6393 7.7799 2.6240 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2589 8.3173 1.3524 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4734 7.3654 1.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7326 9.7007 1.6073 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5689 10.4239 2.0262 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1853 10.4311 0.3670 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2670 9.8210 -0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0906 10.9850 -0.4866 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6674 11.5966 -1.5988 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0926 10.0039 -0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2037 9.2755 -2.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1413 8.3341 -2.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1111 7.5283 -3.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9755 6.6376 -3.5415 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7890 5.7744 -4.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6293 4.9317 -4.5927 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3271 4.0347 -5.4798 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0957 3.3062 -5.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3340 2.3381 -6.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6279 1.7117 -5.8987 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1683 0.7231 -6.5927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4918 0.2262 -6.1580 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5995 0.2200 -7.1043 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7567 -0.1853 -6.4011 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7699 1.1575 -6.2319 S 0 0 1 0 0 6 0 0 0 0 0 0
6.2557 2.0694 -5.1434 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1829 0.7087 -5.9584 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7840 2.0541 -7.6492 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4823 -0.7341 -8.2863 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3161 -0.4202 -9.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3388 -2.1483 -7.7654 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4435 -2.8145 -8.2171 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2532 -2.6702 -6.7623 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9378 -4.1242 -6.3321 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0555 -5.0003 -7.3667 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7302 -4.3618 -5.1059 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5479 -5.7282 -4.5048 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2051 -5.9522 -4.1817 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3763 -5.8226 -3.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4327 -6.8728 -2.4597 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2730 -6.9002 -1.2387 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5912 -7.1417 0.0419 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9168 -8.3655 0.0681 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6883 -6.0087 0.5469 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1460 -6.4779 1.8569 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2553 -6.6993 2.7007 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0849 -5.7440 2.5288 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7993 -5.6166 1.7997 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8510 -4.9166 2.6515 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8546 -4.7017 0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1161 -4.9788 -0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1130 -4.1055 -1.6860 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6502 -3.6817 -1.8057 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1428 -4.7737 -2.0105 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4064 -2.5319 -2.7041 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1111 -2.2667 -2.6944 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3793 -1.1806 -3.4604 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6224 -2.2010 -1.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8788 -2.4379 -0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1800 -2.3264 0.5082 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7022 -3.6750 0.9220 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8829 -3.9970 0.3209 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6818 -3.8805 2.4036 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2282 -5.2365 2.7711 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4374 -6.1936 2.0693 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0297 -5.5342 4.2667 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5885 -5.5814 4.6488 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3173 -5.9116 6.0794 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8410 -4.9884 7.0430 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0323 -4.1032 7.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6752 -4.1017 7.1716 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5079 -3.1821 8.5291 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7486 0.3581 10.5699 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2054 -0.7909 10.8206 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6890 0.8140 11.3205 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6227 -0.5308 9.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2807 0.5271 7.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4768 1.0290 8.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.8042 9.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4776 2.5638 7.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4513 4.7201 8.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8159 4.4284 6.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8686 6.6741 6.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2623 5.9904 4.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9731 7.6441 5.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7342 7.5540 4.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1180 5.9353 3.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8145 7.6046 1.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1765 7.6438 3.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5400 8.1629 0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7317 7.2675 0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2854 7.7243 1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2216 6.3474 1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4270 9.7186 2.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8354 11.3538 2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6807 11.3889 0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0378 9.2876 0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8579 10.6558 -0.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9321 9.2040 -1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5534 11.8133 0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1306 10.9810 -2.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1755 9.8610 -0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0415 9.3501 -2.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2805 8.2706 -1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9403 7.5697 -4.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1667 6.6721 -2.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5618 5.7081 -5.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8850 5.0687 -3.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0240 3.8708 -6.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5844 3.5530 -4.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3162 2.0778 -6.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2327 2.0698 -5.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5869 0.3578 -7.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8147 0.7129 -5.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3007 -0.8451 -5.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7843 1.2276 -7.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8449 3.0325 -7.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4048 -0.7077 -8.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4414 -1.0780 -9.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5842 -0.6680 -10.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0641 0.6549 -9.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2427 -2.1423 -5.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2849 -2.7438 -7.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8509 -4.0399 -5.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2245 -5.0441 -7.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8270 -4.2941 -5.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5896 -3.5561 -4.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8666 -6.4922 -5.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6728 -5.1813 -4.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9865 -4.9633 -2.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8266 -7.7396 -2.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0392 -7.7301 -1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9052 -5.9791 -1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3814 -7.2464 0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1009 -8.8942 0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8806 -5.8381 -0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3433 -5.1153 0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7646 -7.5428 1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3900 -5.9472 3.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4263 -4.7303 2.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8609 -6.2882 3.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3507 -6.5756 1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2927 -4.0384 2.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4913 -3.8319 0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4869 -5.8525 -0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3472 -4.7503 -2.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8047 -3.2672 -1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4163 -3.2997 -0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3906 -4.9272 -2.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9104 -1.6119 -2.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6503 -2.7944 -3.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5490 -3.2030 -3.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8544 -0.4858 -2.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8983 -1.9148 -0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6449 -2.6915 -1.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9632 -1.5536 0.6467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2905 -2.0447 1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9006 -4.4469 0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1929 -3.2560 -0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2772 -3.0607 2.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6564 -3.7420 2.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2693 -5.3838 2.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0520 -6.8807 1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5077 -6.5181 4.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5816 -4.7687 4.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1021 -6.3756 4.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0764 -4.6408 4.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6418 -6.9750 6.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1989 -5.9642 6.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0081 -4.8427 7.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3129 -3.3546 6.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1757 -3.3056 9.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1515 -2.4095 8.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4809 1.7495 11.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
35 34 1 6 0 0 0
35 36 2 0 0 0 0
35 37 2 0 0 0 0
35 38 1 0 0 0 0
33 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
60 61 2 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
68 69 2 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 2 3 0 0 0
80 81 1 0 0 0 0
80 82 1 0 0 0 0
2 83 1 0 0 0 0
83 84 2 0 0 0 0
83 85 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
3 89 1 0 0 0 0
4 90 1 0 0 0 0
5 91 1 0 0 0 0
6 92 1 0 0 0 0
7 93 1 0 0 0 0
8 94 1 0 0 0 0
8 95 1 0 0 0 0
9 96 1 0 0 0 0
9 97 1 0 0 0 0
10 98 1 0 0 0 0
11 99 1 0 0 0 0
12100 1 6 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
15105 1 0 0 0 0
16106 1 1 0 0 0
17107 1 0 0 0 0
17108 1 0 0 0 0
17109 1 0 0 0 0
18110 1 1 0 0 0
19111 1 0 0 0 0
20112 1 0 0 0 0
21113 1 0 0 0 0
22114 1 0 0 0 0
23115 1 0 0 0 0
24116 1 0 0 0 0
25117 1 0 0 0 0
26118 1 0 0 0 0
27119 1 0 0 0 0
28120 1 0 0 0 0
29121 1 0 0 0 0
30122 1 0 0 0 0
31123 1 0 0 0 0
32124 1 0 0 0 0
32125 1 0 0 0 0
33126 1 6 0 0 0
38127 1 0 0 0 0
39128 1 6 0 0 0
40129 1 0 0 0 0
40130 1 0 0 0 0
40131 1 0 0 0 0
43132 1 0 0 0 0
43133 1 0 0 0 0
44134 1 1 0 0 0
45135 1 0 0 0 0
46136 1 0 0 0 0
46137 1 0 0 0 0
47138 1 6 0 0 0
48139 1 0 0 0 0
49140 1 0 0 0 0
50141 1 0 0 0 0
51142 1 0 0 0 0
51143 1 0 0 0 0
52144 1 1 0 0 0
53145 1 0 0 0 0
54146 1 0 0 0 0
54147 1 0 0 0 0
55148 1 6 0 0 0
56149 1 0 0 0 0
57150 1 0 0 0 0
57151 1 0 0 0 0
58152 1 6 0 0 0
59153 1 0 0 0 0
60154 1 0 0 0 0
61155 1 0 0 0 0
62156 1 0 0 0 0
62157 1 0 0 0 0
63158 1 1 0 0 0
64159 1 0 0 0 0
65160 1 0 0 0 0
65161 1 0 0 0 0
66162 1 6 0 0 0
67163 1 0 0 0 0
68164 1 0 0 0 0
69165 1 0 0 0 0
70166 1 0 0 0 0
70167 1 0 0 0 0
71168 1 6 0 0 0
72169 1 0 0 0 0
73170 1 0 0 0 0
73171 1 0 0 0 0
74172 1 6 0 0 0
75173 1 0 0 0 0
76174 1 0 0 0 0
76175 1 0 0 0 0
77176 1 0 0 0 0
77177 1 0 0 0 0
78178 1 0 0 0 0
78179 1 0 0 0 0
81180 1 0 0 0 0
81181 1 0 0 0 0
82182 1 0 0 0 0
82183 1 0 0 0 0
85184 1 0 0 0 0
M END
> <DATABASE_ID>
NP0004919
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C(=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])C([H])([H])C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])[C@@]([H])(O[S](=O)(=O)O[H])[C@@]([H])(C(=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C(\[H])=C(/[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C(\[H])=C(/[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C(\[H])=C(/[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])[H])\C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C63H99N3O18S/c1-45(27-19-15-11-10-12-16-20-28-46(2)62(79)80)61(78)48(4)58(76)36-21-17-13-8-6-5-7-9-14-18-22-37-60(84-85(81,82)83)47(3)59(77)44-57(75)43-54(72)34-25-33-53(71)42-56(74)41-52(70)32-24-31-50(68)39-49(67)29-23-30-51(69)40-55(73)35-26-38-66-63(64)65/h5-10,12-14,16-25,27-29,32,34,36,45,47-58,60-61,67-76,78H,11,15,26,30-31,33,35,37-44H2,1-4H3,(H,79,80)(H4,64,65,66)(H,81,82,83)/b7-5+,8-6+,12-10+,14-9+,17-13+,20-16+,22-18+,27-19+,29-23+,32-24+,34-25+,36-21+,46-28+/t45-,47-,48-,49-,50+,51+,52+,53+,54-,55+,56+,57+,58-,60-,61-/m1/s1
> <INCHI_KEY>
OQRILZSNZMAVTK-MZAOIEPISA-N
> <FORMULA>
C63H99N3O18S
> <MOLECULAR_WEIGHT>
1218.55
> <EXACT_MASS>
1217.664434534
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
184
> <JCHEM_AVERAGE_POLARIZABILITY>
136.9634775743159
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2E,4E,6E,10E,12R,13R,14R,15R,16E,18E,20E,22E,24E,26E,29R,30S,33S,35S,36E,39S,41R,43R,44E,47S,49S,50E,53S,55S)-58-[(diaminomethylidene)amino]-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulfooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid
> <ALOGPS_LOGP>
3.39
> <JCHEM_LOGP>
2.77564563320973
> <ALOGPS_LOGS>
-5.12
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
4.6491263448047
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.4596018699895472
> <JCHEM_PKA_STRONGEST_BASIC>
11.408326439988539
> <JCHEM_POLAR_SURFACE_AREA>
404.9
> <JCHEM_REFRACTIVITY>
346.1273
> <JCHEM_ROTATABLE_BOND_COUNT>
47
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.16e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,10E,12R,13R,14R,15R,16E,18E,20E,22E,24E,26E,29R,30S,33S,35S,36E,39S,41R,43R,44E,47S,49S,50E,53S,55S)-58-[(diaminomethylidene)amino]-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulfooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0004919 (Clethramycin)
RDKit 3D
184183 0 0 0 0 0 0 0 0999 V2000
-4.5170 0.5490 8.7287 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3751 1.1373 9.4909 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9673 2.3518 9.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6502 3.0402 8.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2763 4.2590 7.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9668 4.9522 6.5805 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6748 6.1203 6.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4784 6.6969 4.9864 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5966 6.9034 3.7812 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3339 7.4458 2.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6393 7.7799 2.6240 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2589 8.3173 1.3524 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4734 7.3654 1.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7326 9.7007 1.6073 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5689 10.4239 2.0262 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1853 10.4311 0.3670 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2670 9.8210 -0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0906 10.9850 -0.4866 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6674 11.5966 -1.5988 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0926 10.0039 -0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2037 9.2755 -2.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1413 8.3341 -2.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1111 7.5283 -3.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9755 6.6376 -3.5415 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7890 5.7744 -4.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6293 4.9317 -4.5927 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3271 4.0347 -5.4798 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0957 3.3062 -5.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3340 2.3381 -6.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6279 1.7117 -5.8987 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1683 0.7231 -6.5927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4918 0.2262 -6.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5995 0.2200 -7.1043 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7567 -0.1853 -6.4011 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7699 1.1575 -6.2319 S 0 0 1 0 0 6 0 0 0 0 0 0
6.2557 2.0694 -5.1434 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1829 0.7087 -5.9584 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7840 2.0541 -7.6492 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4823 -0.7341 -8.2863 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3161 -0.4202 -9.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3388 -2.1483 -7.7654 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4435 -2.8145 -8.2171 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2532 -2.6702 -6.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9378 -4.1242 -6.3321 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0555 -5.0003 -7.3667 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7302 -4.3618 -5.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5479 -5.7282 -4.5048 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2051 -5.9522 -4.1817 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3763 -5.8226 -3.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4327 -6.8728 -2.4597 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2730 -6.9002 -1.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5912 -7.1417 0.0419 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9168 -8.3655 0.0681 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0004919 (Clethramycin)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 -4.517 0.549 8.729 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.375 1.137 9.491 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.967 2.352 9.153 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.650 3.040 8.068 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.276 4.259 7.675 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.967 4.952 6.580 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.675 6.120 6.113 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.478 6.697 4.986 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.597 6.903 3.781 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.334 7.446 2.623 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.639 7.780 2.624 0.00 0.00 C+0 HETATM 12 C UNK 0 -6.259 8.317 1.352 0.00 0.00 C+0 HETATM 13 C UNK 0 -7.473 7.365 1.148 0.00 0.00 C+0 HETATM 14 C UNK 0 -6.733 9.701 1.607 0.00 0.00 C+0 HETATM 15 O UNK 0 -5.569 10.424 2.026 0.00 0.00 O+0 HETATM 16 C UNK 0 -7.185 10.431 0.367 0.00 0.00 C+0 HETATM 17 C UNK 0 -8.267 9.821 -0.419 0.00 0.00 C+0 HETATM 18 C UNK 0 -6.091 10.985 -0.487 0.00 0.00 C+0 HETATM 19 O UNK 0 -6.667 11.597 -1.599 0.00 0.00 O+0 HETATM 20 C UNK 0 -5.093 10.004 -0.913 0.00 0.00 C+0 HETATM 21 C UNK 0 -5.204 9.275 -2.008 0.00 0.00 C+0 HETATM 22 C UNK 0 -4.141 8.334 -2.317 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.111 7.528 -3.368 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.975 6.638 -3.542 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.789 5.774 -4.504 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.629 4.932 -4.593 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.327 4.035 -5.480 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.096 3.306 -5.369 0.00 0.00 C+0 HETATM 29 C UNK 0 0.334 2.338 -6.175 0.00 0.00 C+0 HETATM 30 C UNK 0 1.628 1.712 -5.899 0.00 0.00 C+0 HETATM 31 C UNK 0 2.168 0.723 -6.593 0.00 0.00 C+0 HETATM 32 C UNK 0 3.492 0.226 -6.158 0.00 0.00 C+0 HETATM 33 C UNK 0 4.599 0.220 -7.104 0.00 0.00 C+0 HETATM 34 O UNK 0 5.757 -0.185 -6.401 0.00 0.00 O+0 HETATM 35 S UNK 0 6.770 1.157 -6.232 0.00 0.00 S+0 HETATM 36 O UNK 0 6.256 2.069 -5.143 0.00 0.00 O+0 HETATM 37 O UNK 0 8.183 0.709 -5.958 0.00 0.00 O+0 HETATM 38 O UNK 0 6.784 2.054 -7.649 0.00 0.00 O+0 HETATM 39 C UNK 0 4.482 -0.734 -8.286 0.00 0.00 C+0 HETATM 40 C UNK 0 3.316 -0.420 -9.191 0.00 0.00 C+0 HETATM 41 C UNK 0 4.339 -2.148 -7.765 0.00 0.00 C+0 HETATM 42 O UNK 0 3.443 -2.814 -8.217 0.00 0.00 O+0 HETATM 43 C UNK 0 5.253 -2.670 -6.762 0.00 0.00 C+0 HETATM 44 C UNK 0 4.938 -4.124 -6.332 0.00 0.00 C+0 HETATM 45 O UNK 0 5.056 -5.000 -7.367 0.00 0.00 O+0 HETATM 46 C UNK 0 5.730 -4.362 -5.106 0.00 0.00 C+0 HETATM 47 C UNK 0 5.548 -5.728 -4.505 0.00 0.00 C+0 HETATM 48 O UNK 0 4.205 -5.952 -4.182 0.00 0.00 O+0 HETATM 49 C UNK 0 6.376 -5.823 -3.255 0.00 0.00 C+0 HETATM 50 C UNK 0 6.433 -6.873 -2.460 0.00 0.00 C+0 HETATM 51 C UNK 0 7.273 -6.900 -1.239 0.00 0.00 C+0 HETATM 52 C UNK 0 6.591 -7.142 0.042 0.00 0.00 C+0 HETATM 53 O UNK 0 5.917 -8.366 0.068 0.00 0.00 O+0 HETATM 54 C UNK 0 5.688 -6.009 0.547 0.00 0.00 C+0 HETATM 55 C UNK 0 5.146 -6.478 1.857 0.00 0.00 C+0 HETATM 56 O UNK 0 6.255 -6.699 2.701 0.00 0.00 O+0 HETATM 57 C UNK 0 4.085 -5.744 2.529 0.00 0.00 C+0 HETATM 58 C UNK 0 2.799 -5.617 1.800 0.00 0.00 C+0 HETATM 59 O UNK 0 1.851 -4.917 2.652 0.00 0.00 O+0 HETATM 60 C UNK 0 2.855 -4.702 0.598 0.00 0.00 C+0 HETATM 61 C UNK 0 2.116 -4.979 -0.462 0.00 0.00 C+0 HETATM 62 C UNK 0 2.113 -4.106 -1.686 0.00 0.00 C+0 HETATM 63 C UNK 0 0.650 -3.682 -1.806 0.00 0.00 C+0 HETATM 64 O UNK 0 -0.143 -4.774 -2.010 0.00 0.00 O+0 HETATM 65 C UNK 0 0.406 -2.532 -2.704 0.00 0.00 C+0 HETATM 66 C UNK 0 -1.111 -2.267 -2.694 0.00 0.00 C+0 HETATM 67 O UNK 0 -1.379 -1.181 -3.460 0.00 0.00 O+0 HETATM 68 C UNK 0 -1.622 -2.201 -1.329 0.00 0.00 C+0 HETATM 69 C UNK 0 -2.879 -2.438 -0.959 0.00 0.00 C+0 HETATM 70 C UNK 0 -3.180 -2.326 0.508 0.00 0.00 C+0 HETATM 71 C UNK 0 -3.702 -3.675 0.922 0.00 0.00 C+0 HETATM 72 O UNK 0 -4.883 -3.997 0.321 0.00 0.00 O+0 HETATM 73 C UNK 0 -3.682 -3.881 2.404 0.00 0.00 C+0 HETATM 74 C UNK 0 -4.228 -5.237 2.771 0.00 0.00 C+0 HETATM 75 O UNK 0 -3.437 -6.194 2.069 0.00 0.00 O+0 HETATM 76 C UNK 0 -4.030 -5.534 4.267 0.00 0.00 C+0 HETATM 77 C UNK 0 -2.588 -5.581 4.649 0.00 0.00 C+0 HETATM 78 C UNK 0 -2.317 -5.912 6.079 0.00 0.00 C+0 HETATM 79 N UNK 0 -2.841 -4.988 7.043 0.00 0.00 N+0 HETATM 80 C UNK 0 -2.032 -4.103 7.576 0.00 0.00 C+0 HETATM 81 N UNK 0 -0.675 -4.102 7.172 0.00 0.00 N+0 HETATM 82 N UNK 0 -2.508 -3.182 8.529 0.00 0.00 N+0 HETATM 83 C UNK 0 -2.749 0.358 10.570 0.00 0.00 C+0 HETATM 84 O UNK 0 -3.205 -0.791 10.821 0.00 0.00 O+0 HETATM 85 O UNK 0 -1.689 0.814 11.320 0.00 0.00 O+0 HETATM 86 H UNK 0 -4.623 -0.531 9.016 0.00 0.00 H+0 HETATM 87 H UNK 0 -4.281 0.527 7.631 0.00 0.00 H+0 HETATM 88 H UNK 0 -5.477 1.029 8.944 0.00 0.00 H+0 HETATM 89 H UNK 0 -2.143 2.804 9.692 0.00 0.00 H+0 HETATM 90 H UNK 0 -4.478 2.564 7.574 0.00 0.00 H+0 HETATM 91 H UNK 0 -2.451 4.720 8.183 0.00 0.00 H+0 HETATM 92 H UNK 0 -4.816 4.428 6.109 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.869 6.674 6.525 0.00 0.00 H+0 HETATM 94 H UNK 0 -5.262 5.990 4.726 0.00 0.00 H+0 HETATM 95 H UNK 0 -4.973 7.644 5.257 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.734 7.554 4.072 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.118 5.935 3.496 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.814 7.605 1.651 0.00 0.00 H+0 HETATM 99 H UNK 0 -6.176 7.644 3.544 0.00 0.00 H+0 HETATM 100 H UNK 0 -5.540 8.163 0.557 0.00 0.00 H+0 HETATM 101 H UNK 0 -7.732 7.268 0.084 0.00 0.00 H+0 HETATM 102 H UNK 0 -8.285 7.724 1.806 0.00 0.00 H+0 HETATM 103 H UNK 0 -7.222 6.347 1.521 0.00 0.00 H+0 HETATM 104 H UNK 0 -7.427 9.719 2.446 0.00 0.00 H+0 HETATM 105 H UNK 0 -5.835 11.354 2.242 0.00 0.00 H+0 HETATM 106 H UNK 0 -7.681 11.389 0.834 0.00 0.00 H+0 HETATM 107 H UNK 0 -9.038 9.288 0.182 0.00 0.00 H+0 HETATM 108 H UNK 0 -8.858 10.656 -0.913 0.00 0.00 H+0 HETATM 109 H UNK 0 -7.932 9.204 -1.280 0.00 0.00 H+0 HETATM 110 H UNK 0 -5.553 11.813 0.118 0.00 0.00 H+0 HETATM 111 H UNK 0 -7.131 10.981 -2.188 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.176 9.861 -0.293 0.00 0.00 H+0 HETATM 113 H UNK 0 -6.042 9.350 -2.682 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.281 8.271 -1.627 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.940 7.570 -4.053 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.167 6.672 -2.796 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.562 5.708 -5.257 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.885 5.069 -3.781 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.024 3.871 -6.281 0.00 0.00 H+0 HETATM 120 H UNK 0 0.584 3.553 -4.535 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.316 2.078 -6.990 0.00 0.00 H+0 HETATM 122 H UNK 0 2.233 2.070 -5.043 0.00 0.00 H+0 HETATM 123 H UNK 0 1.587 0.358 -7.417 0.00 0.00 H+0 HETATM 124 H UNK 0 3.815 0.713 -5.187 0.00 0.00 H+0 HETATM 125 H UNK 0 3.301 -0.845 -5.808 0.00 0.00 H+0 HETATM 126 H UNK 0 4.784 1.228 -7.490 0.00 0.00 H+0 HETATM 127 H UNK 0 6.845 3.033 -7.455 0.00 0.00 H+0 HETATM 128 H UNK 0 5.405 -0.708 -8.856 0.00 0.00 H+0 HETATM 129 H UNK 0 2.441 -1.078 -9.003 0.00 0.00 H+0 HETATM 130 H UNK 0 3.584 -0.668 -10.271 0.00 0.00 H+0 HETATM 131 H UNK 0 3.064 0.655 -9.236 0.00 0.00 H+0 HETATM 132 H UNK 0 5.243 -2.142 -5.769 0.00 0.00 H+0 HETATM 133 H UNK 0 6.285 -2.744 -7.188 0.00 0.00 H+0 HETATM 134 H UNK 0 3.851 -4.040 -5.994 0.00 0.00 H+0 HETATM 135 H UNK 0 4.224 -5.044 -7.904 0.00 0.00 H+0 HETATM 136 H UNK 0 6.827 -4.294 -5.392 0.00 0.00 H+0 HETATM 137 H UNK 0 5.590 -3.556 -4.345 0.00 0.00 H+0 HETATM 138 H UNK 0 5.867 -6.492 -5.217 0.00 0.00 H+0 HETATM 139 H UNK 0 3.673 -5.181 -4.420 0.00 0.00 H+0 HETATM 140 H UNK 0 6.987 -4.963 -2.954 0.00 0.00 H+0 HETATM 141 H UNK 0 5.827 -7.740 -2.744 0.00 0.00 H+0 HETATM 142 H UNK 0 8.039 -7.730 -1.382 0.00 0.00 H+0 HETATM 143 H UNK 0 7.905 -5.979 -1.225 0.00 0.00 H+0 HETATM 144 H UNK 0 7.381 -7.246 0.843 0.00 0.00 H+0 HETATM 145 H UNK 0 6.101 -8.894 0.864 0.00 0.00 H+0 HETATM 146 H UNK 0 4.881 -5.838 -0.182 0.00 0.00 H+0 HETATM 147 H UNK 0 6.343 -5.115 0.620 0.00 0.00 H+0 HETATM 148 H UNK 0 4.765 -7.543 1.683 0.00 0.00 H+0 HETATM 149 H UNK 0 6.390 -5.947 3.335 0.00 0.00 H+0 HETATM 150 H UNK 0 4.426 -4.730 2.921 0.00 0.00 H+0 HETATM 151 H UNK 0 3.861 -6.288 3.511 0.00 0.00 H+0 HETATM 152 H UNK 0 2.351 -6.576 1.590 0.00 0.00 H+0 HETATM 153 H UNK 0 2.293 -4.038 2.840 0.00 0.00 H+0 HETATM 154 H UNK 0 3.491 -3.832 0.602 0.00 0.00 H+0 HETATM 155 H UNK 0 1.487 -5.853 -0.466 0.00 0.00 H+0 HETATM 156 H UNK 0 2.347 -4.750 -2.546 0.00 0.00 H+0 HETATM 157 H UNK 0 2.805 -3.267 -1.605 0.00 0.00 H+0 HETATM 158 H UNK 0 0.416 -3.300 -0.735 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.391 -4.927 -2.964 0.00 0.00 H+0 HETATM 160 H UNK 0 0.910 -1.612 -2.383 0.00 0.00 H+0 HETATM 161 H UNK 0 0.650 -2.794 -3.743 0.00 0.00 H+0 HETATM 162 H UNK 0 -1.549 -3.203 -3.200 0.00 0.00 H+0 HETATM 163 H UNK 0 -1.854 -0.486 -2.939 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.898 -1.915 -0.541 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.645 -2.692 -1.642 0.00 0.00 H+0 HETATM 166 H UNK 0 -3.963 -1.554 0.647 0.00 0.00 H+0 HETATM 167 H UNK 0 -2.291 -2.045 1.090 0.00 0.00 H+0 HETATM 168 H UNK 0 -2.901 -4.447 0.493 0.00 0.00 H+0 HETATM 169 H UNK 0 -5.193 -3.256 -0.241 0.00 0.00 H+0 HETATM 170 H UNK 0 -4.277 -3.061 2.904 0.00 0.00 H+0 HETATM 171 H UNK 0 -2.656 -3.742 2.801 0.00 0.00 H+0 HETATM 172 H UNK 0 -5.269 -5.384 2.496 0.00 0.00 H+0 HETATM 173 H UNK 0 -4.052 -6.881 1.701 0.00 0.00 H+0 HETATM 174 H UNK 0 -4.508 -6.518 4.502 0.00 0.00 H+0 HETATM 175 H UNK 0 -4.582 -4.769 4.857 0.00 0.00 H+0 HETATM 176 H UNK 0 -2.102 -6.376 4.019 0.00 0.00 H+0 HETATM 177 H UNK 0 -2.076 -4.641 4.346 0.00 0.00 H+0 HETATM 178 H UNK 0 -2.642 -6.975 6.302 0.00 0.00 H+0 HETATM 179 H UNK 0 -1.199 -5.964 6.191 0.00 0.00 H+0 HETATM 180 H UNK 0 -0.008 -4.843 7.490 0.00 0.00 H+0 HETATM 181 H UNK 0 -0.313 -3.355 6.551 0.00 0.00 H+0 HETATM 182 H UNK 0 -2.176 -3.306 9.517 0.00 0.00 H+0 HETATM 183 H UNK 0 -3.151 -2.410 8.315 0.00 0.00 H+0 HETATM 184 H UNK 0 -1.481 1.750 11.573 0.00 0.00 H+0 CONECT 1 2 86 87 88 CONECT 2 1 3 83 CONECT 3 2 4 89 CONECT 4 3 5 90 CONECT 5 4 6 91 CONECT 6 5 7 92 CONECT 7 6 8 93 CONECT 8 7 9 94 95 CONECT 9 8 10 96 97 CONECT 10 9 11 98 CONECT 11 10 12 99 CONECT 12 11 13 14 100 CONECT 13 12 101 102 103 CONECT 14 12 15 16 104 CONECT 15 14 105 CONECT 16 14 17 18 106 CONECT 17 16 107 108 109 CONECT 18 16 19 20 110 CONECT 19 18 111 CONECT 20 18 21 112 CONECT 21 20 22 113 CONECT 22 21 23 114 CONECT 23 22 24 115 CONECT 24 23 25 116 CONECT 25 24 26 117 CONECT 26 25 27 118 CONECT 27 26 28 119 CONECT 28 27 29 120 CONECT 29 28 30 121 CONECT 30 29 31 122 CONECT 31 30 32 123 CONECT 32 31 33 124 125 CONECT 33 32 34 39 126 CONECT 34 33 35 CONECT 35 34 36 37 38 CONECT 36 35 CONECT 37 35 CONECT 38 35 127 CONECT 39 33 40 41 128 CONECT 40 39 129 130 131 CONECT 41 39 42 43 CONECT 42 41 CONECT 43 41 44 132 133 CONECT 44 43 45 46 134 CONECT 45 44 135 CONECT 46 44 47 136 137 CONECT 47 46 48 49 138 CONECT 48 47 139 CONECT 49 47 50 140 CONECT 50 49 51 141 CONECT 51 50 52 142 143 CONECT 52 51 53 54 144 CONECT 53 52 145 CONECT 54 52 55 146 147 CONECT 55 54 56 57 148 CONECT 56 55 149 CONECT 57 55 58 150 151 CONECT 58 57 59 60 152 CONECT 59 58 153 CONECT 60 58 61 154 CONECT 61 60 62 155 CONECT 62 61 63 156 157 CONECT 63 62 64 65 158 CONECT 64 63 159 CONECT 65 63 66 160 161 CONECT 66 65 67 68 162 CONECT 67 66 163 CONECT 68 66 69 164 CONECT 69 68 70 165 CONECT 70 69 71 166 167 CONECT 71 70 72 73 168 CONECT 72 71 169 CONECT 73 71 74 170 171 CONECT 74 73 75 76 172 CONECT 75 74 173 CONECT 76 74 77 174 175 CONECT 77 76 78 176 177 CONECT 78 77 79 178 179 CONECT 79 78 80 CONECT 80 79 81 82 CONECT 81 80 180 181 CONECT 82 80 182 183 CONECT 83 2 84 85 CONECT 84 83 CONECT 85 83 184 CONECT 86 1 CONECT 87 1 CONECT 88 1 CONECT 89 3 CONECT 90 4 CONECT 91 5 CONECT 92 6 CONECT 93 7 CONECT 94 8 CONECT 95 8 CONECT 96 9 CONECT 97 9 CONECT 98 10 CONECT 99 11 CONECT 100 12 CONECT 101 13 CONECT 102 13 CONECT 103 13 CONECT 104 14 CONECT 105 15 CONECT 106 16 CONECT 107 17 CONECT 108 17 CONECT 109 17 CONECT 110 18 CONECT 111 19 CONECT 112 20 CONECT 113 21 CONECT 114 22 CONECT 115 23 CONECT 116 24 CONECT 117 25 CONECT 118 26 CONECT 119 27 CONECT 120 28 CONECT 121 29 CONECT 122 30 CONECT 123 31 CONECT 124 32 CONECT 125 32 CONECT 126 33 CONECT 127 38 CONECT 128 39 CONECT 129 40 CONECT 130 40 CONECT 131 40 CONECT 132 43 CONECT 133 43 CONECT 134 44 CONECT 135 45 CONECT 136 46 CONECT 137 46 CONECT 138 47 CONECT 139 48 CONECT 140 49 CONECT 141 50 CONECT 142 51 CONECT 143 51 CONECT 144 52 CONECT 145 53 CONECT 146 54 CONECT 147 54 CONECT 148 55 CONECT 149 56 CONECT 150 57 CONECT 151 57 CONECT 152 58 CONECT 153 59 CONECT 154 60 CONECT 155 61 CONECT 156 62 CONECT 157 62 CONECT 158 63 CONECT 159 64 CONECT 160 65 CONECT 161 65 CONECT 162 66 CONECT 163 67 CONECT 164 68 CONECT 165 69 CONECT 166 70 CONECT 167 70 CONECT 168 71 CONECT 169 72 CONECT 170 73 CONECT 171 73 CONECT 172 74 CONECT 173 75 CONECT 174 76 CONECT 175 76 CONECT 176 77 CONECT 177 77 CONECT 178 78 CONECT 179 78 CONECT 180 81 CONECT 181 81 CONECT 182 82 CONECT 183 82 CONECT 184 85 MASTER 0 0 0 0 0 0 0 0 184 0 366 0 END SMILES for NP0004919 (Clethramycin)[H]OC(=O)C(=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])C([H])([H])C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])[C@@]([H])(O[S](=O)(=O)O[H])[C@@]([H])(C(=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C(\[H])=C(/[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C(\[H])=C(/[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C(\[H])=C(/[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])[H])\C([H])([H])[H] INCHI for NP0004919 (Clethramycin)InChI=1S/C63H99N3O18S/c1-45(27-19-15-11-10-12-16-20-28-46(2)62(79)80)61(78)48(4)58(76)36-21-17-13-8-6-5-7-9-14-18-22-37-60(84-85(81,82)83)47(3)59(77)44-57(75)43-54(72)34-25-33-53(71)42-56(74)41-52(70)32-24-31-50(68)39-49(67)29-23-30-51(69)40-55(73)35-26-38-66-63(64)65/h5-10,12-14,16-25,27-29,32,34,36,45,47-58,60-61,67-76,78H,11,15,26,30-31,33,35,37-44H2,1-4H3,(H,79,80)(H4,64,65,66)(H,81,82,83)/b7-5+,8-6+,12-10+,14-9+,17-13+,20-16+,22-18+,27-19+,29-23+,32-24+,34-25+,36-21+,46-28+/t45-,47-,48-,49-,50+,51+,52+,53+,54-,55+,56+,57+,58-,60-,61-/m1/s1 3D Structure for NP0004919 (Clethramycin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C63H99N3O18S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1218.5500 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1217.66443 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2E,4E,6E,10E,12R,13R,14R,15R,16E,18E,20E,22E,24E,26E,29R,30S,33S,35S,36E,39S,41R,43R,44E,47S,49S,50E,53S,55S)-58-[(diaminomethylidene)amino]-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulfooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2E,4E,6E,10E,12R,13R,14R,15R,16E,18E,20E,22E,24E,26E,29R,30S,33S,35S,36E,39S,41R,43R,44E,47S,49S,50E,53S,55S)-58-[(diaminomethylidene)amino]-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulfooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(\C=C\CC\C=C\C=C\C=C(/C)C(O)=O)C(O)C(C)C(O)\C=C\C=C\C=C\C=C\C=C\C=C\CC(OS(O)(=O)=O)C(C)C(=O)CC(O)CC(O)\C=C\CC(O)CC(O)CC(O)\C=C\CC(O)CC(O)\C=C\CC(O)CC(O)CCCN=C(N)N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C63H99N3O18S/c1-45(27-19-15-11-10-12-16-20-28-46(2)62(79)80)61(78)48(4)58(76)36-21-17-13-8-6-5-7-9-14-18-22-37-60(84-85(81,82)83)47(3)59(77)44-57(75)43-54(72)34-25-33-53(71)42-56(74)41-52(70)32-24-31-50(68)39-49(67)29-23-30-51(69)40-55(73)35-26-38-66-63(64)65/h5-10,12-14,16-25,27-29,32,34,36,45,47-58,60-61,67-76,78H,11,15,26,30-31,33,35,37-44H2,1-4H3,(H,79,80)(H4,64,65,66)(H,81,82,83)/b7-5+,8-6+,12-10+,14-9+,17-13+,20-16+,22-18+,27-19+,29-23+,32-24+,34-25+,36-21+,46-28+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OQRILZSNZMAVTK-MZAOIEPISA-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 | NPA005033 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 9269562 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 11094420 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| General References |
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