Showing NP-Card for A-90289 B (NP0010038)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 19:41:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:04:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0010038 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | A-90289 B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 2-({[5-(Aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy}[3-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-4-(sulfooxy)oxolan-2-yl]methyl)-1,4-dimethyl-6-{[14-methyl-3-({3-methyl-5-oxo-5-[(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy]pentanoyl}oxy)pentadecanoyl]oxy}-3-oxo-1,4-diazepane-5-carboxylic acid belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. A-90289 B is found in Streptomyces sp. SANK 60405. Based on a literature review very few articles have been published on 2-({[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy}[3-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-4-(sulfooxy)oxolan-2-yl]methyl)-1,4-dimethyl-6-{[14-methyl-3-({3-methyl-5-oxo-5-[(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy]pentanoyl}oxy)pentadecanoyl]oxy}-3-oxo-1,4-diazepane-5-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0010038 (A-90289 B)
Mrv1652307012121303D
171175 0 0 0 0 999 V2000
2.0519 2.0173 -6.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7767 2.1007 -6.7252 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1113 2.7579 -5.8791 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6515 4.0094 -6.4461 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0494 5.2308 -5.8332 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9760 4.2530 -6.4023 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7664 3.4959 -5.5872 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3298 3.5781 -4.2659 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1246 3.9070 -3.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3321 4.1599 -3.3838 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4750 3.9374 -1.8427 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9150 2.7538 -0.9777 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1934 2.8675 0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5106 1.4869 -1.6534 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8794 0.2645 -0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5244 0.4518 0.1653 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6117 -1.0288 -1.2620 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0374 -2.0839 -0.4709 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1033 -2.8737 -1.1721 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5931 -3.4788 -2.5124 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7023 -4.2591 -3.1089 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5985 -5.0106 -4.3388 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3008 -4.4484 -5.6465 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9607 -3.8497 -5.9488 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9582 -3.3385 -7.3845 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6762 -2.7876 -7.8778 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5611 -3.8253 -7.8927 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7248 -3.3070 -8.4506 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2393 -2.1607 -7.6497 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5599 -1.6308 -8.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4823 -2.5142 -6.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0160 -2.9653 0.1453 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0883 -2.2868 1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0411 -1.0446 1.2702 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1977 -3.0503 1.8595 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7108 -2.4688 2.8121 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3753 -3.0205 4.1860 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3622 -2.0041 5.2029 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.6150 -2.5257 6.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6434 -1.8300 5.8214 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0173 -0.3846 6.0297 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2240 -0.3194 6.7511 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2625 0.3179 6.1710 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7022 1.4308 6.9490 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9183 1.7085 6.3735 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6753 2.8032 7.0857 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9557 2.4603 8.4651 N 0 0 1 0 0 0 0 0 0 0 0 0
6.6450 0.3662 6.5238 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6235 0.1834 5.5787 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4842 -0.5919 6.3443 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3158 -1.2721 7.5692 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0266 0.4092 6.8576 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5691 1.7125 7.0901 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4429 2.4679 7.2962 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6324 3.8345 7.5698 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4906 4.6140 7.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4403 5.9646 7.8711 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7924 6.5406 8.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8177 7.7817 8.3395 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9008 5.7755 8.0626 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7856 4.4592 7.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8274 3.7821 7.7750 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2317 2.1960 5.9368 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6949 2.5336 4.9896 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2092 3.5359 3.7802 S 0 0 2 0 0 6 0 0 0 0 0 0
-1.2011 4.0378 3.9084 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3868 2.9478 2.4087 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2030 4.9190 3.8158 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2749 0.6596 6.1343 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3072 0.4866 7.0537 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7072 -2.5449 5.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5413 -3.1201 5.7930 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9599 -2.7005 3.6812 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4051 -2.7078 3.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1340 -2.8571 2.5610 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6426 -2.2000 1.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6878 -1.5350 1.2719 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8944 -2.3502 0.1799 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5006 2.0310 -6.0382 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4506 1.2458 -5.4061 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8284 -0.2608 -4.4718 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9439 1.4498 -5.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7378 1.4638 -6.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3793 3.0545 -5.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4895 3.0301 -4.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3320 4.0407 -7.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4940 4.9333 -4.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8239 3.7346 -5.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3724 3.9692 -1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4689 2.0219 0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8872 2.9535 1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4162 1.4878 -1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9441 1.4485 -2.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6065 -1.6655 0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9617 -2.2160 -1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5318 -3.6833 -0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3832 -2.5896 -3.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7066 -4.0566 -2.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6324 -3.5752 -3.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2118 -4.6882 -5.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7354 -2.5400 -7.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2737 -4.1624 -8.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4823 -4.2507 -6.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4959 -4.1273 -8.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5347 -1.3274 -7.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2611 -1.0117 -9.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2400 -2.4440 -8.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9805 -0.9383 -7.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6995 -1.5600 -5.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6153 -3.0051 -5.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3771 -3.1679 -6.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5466 -3.7882 0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4398 -3.4800 -0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6228 -1.3791 2.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0554 -3.8263 4.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3926 -3.6209 6.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6096 -2.2962 5.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3739 -2.0699 7.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5959 -2.3031 6.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1356 0.1364 5.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1435 0.7226 5.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7866 1.9413 5.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0560 3.7254 7.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6273 2.9860 6.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6592 3.1292 8.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0621 2.6484 9.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0576 0.3300 7.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5065 0.1917 6.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6298 -1.2808 5.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9526 -0.9528 8.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9098 -0.0266 7.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2013 1.9731 8.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4710 4.1515 7.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3565 6.5315 7.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8190 6.2524 8.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2215 2.6255 5.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1601 4.6355 3.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3991 0.1596 5.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1975 0.6329 6.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8144 -1.6786 3.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6037 -3.3246 2.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9273 -3.2093 4.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2343 -2.7339 -0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
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11 94 1 0 0 0 0
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M END
3D MOL for NP0010038 (A-90289 B)
RDKit 3D
171175 0 0 0 0 0 0 0 0999 V2000
2.0519 2.0173 -6.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7767 2.1007 -6.7252 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1113 2.7579 -5.8791 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6515 4.0094 -6.4461 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0494 5.2308 -5.8332 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9760 4.2530 -6.4023 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7664 3.4959 -5.5872 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3298 3.5781 -4.2659 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1246 3.9070 -3.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3321 4.1599 -3.3838 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4750 3.9374 -1.8427 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9150 2.7538 -0.9777 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1934 2.8675 0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5106 1.4869 -1.6534 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8794 0.2645 -0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5244 0.4518 0.1653 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6117 -1.0288 -1.2620 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0374 -2.0839 -0.4709 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1033 -2.8737 -1.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5931 -3.4788 -2.5124 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7023 -4.2591 -3.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5985 -5.0106 -4.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3008 -4.4484 -5.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9607 -3.8497 -5.9488 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6762 -2.7876 -7.8778 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.6753 2.8032 7.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9557 2.4603 8.4651 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6450 0.3662 6.5238 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6235 0.1834 5.5787 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4842 -0.5919 6.3443 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3158 -1.2721 7.5692 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0266 0.4092 6.8576 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5691 1.7125 7.0901 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4429 2.4679 7.2962 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.8274 3.7821 7.7750 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.2092 3.5359 3.7802 S 0 0 2 0 0 6 0 0 0 0 0 0
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4.1435 0.7226 5.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7866 1.9413 5.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0560 3.7254 7.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.6592 3.1292 8.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0621 2.6484 9.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
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11 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
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14100 1 0
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40138 1 1
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81165 1 0
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81167 1 0
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84169 1 0
84170 1 0
84171 1 0
M END
3D SDF for NP0010038 (A-90289 B)
Mrv1652307012121303D
171175 0 0 0 0 999 V2000
2.0519 2.0173 -6.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7767 2.1007 -6.7252 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1113 2.7579 -5.8791 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6515 4.0094 -6.4461 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0494 5.2308 -5.8332 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9760 4.2530 -6.4023 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7664 3.4959 -5.5872 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3298 3.5781 -4.2659 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1246 3.9070 -3.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3321 4.1599 -3.3838 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4750 3.9374 -1.8427 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9150 2.7538 -0.9777 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1934 2.8675 0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5106 1.4869 -1.6534 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8794 0.2645 -0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2393 -2.1607 -7.6497 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.4823 -2.5142 -6.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3753 -3.0205 4.1860 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3622 -2.0041 5.2029 N 0 0 1 0 0 0 0 0 0 0 0 0
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1.6434 -1.8300 5.8214 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0173 -0.3846 6.0297 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2240 -0.3194 6.7511 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2625 0.3179 6.1710 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7022 1.4308 6.9490 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9183 1.7085 6.3735 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6753 2.8032 7.0857 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9557 2.4603 8.4651 N 0 0 1 0 0 0 0 0 0 0 0 0
6.6450 0.3662 6.5238 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6235 0.1834 5.5787 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4842 -0.5919 6.3443 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3158 -1.2721 7.5692 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0266 0.4092 6.8576 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5691 1.7125 7.0901 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4429 2.4679 7.2962 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6324 3.8345 7.5698 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.7924 6.5406 8.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8177 7.7817 8.3395 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9008 5.7755 8.0626 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7856 4.4592 7.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8274 3.7821 7.7750 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2317 2.1960 5.9368 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6949 2.5336 4.9896 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2092 3.5359 3.7802 S 0 0 2 0 0 6 0 0 0 0 0 0
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0.3868 2.9478 2.4087 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2030 4.9190 3.8158 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2749 0.6596 6.1343 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.7072 -2.5449 5.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5413 -3.1201 5.7930 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9599 -2.7005 3.6812 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4051 -2.7078 3.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1340 -2.8571 2.5610 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6426 -2.2000 1.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6878 -1.5350 1.2719 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.9439 1.4498 -5.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7378 1.4638 -6.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3793 3.0545 -5.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4895 3.0301 -4.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3320 4.0407 -7.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8839 5.5967 -6.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4940 4.9333 -4.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6468 6.0667 -5.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8872 2.9535 1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6065 -1.6655 0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.2400 -2.4440 -8.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6995 -1.5600 -5.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6153 -3.0051 -5.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3771 -3.1679 -6.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5466 -3.7882 0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4398 -3.4800 -0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6228 -1.3791 2.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0554 -3.8263 4.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6376 -3.4489 4.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6096 -2.2962 5.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3739 -2.0699 7.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5959 -2.3031 6.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1356 0.1364 5.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1435 0.7226 5.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7866 1.9413 5.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0560 3.7254 7.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6273 2.9860 6.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6592 3.1292 8.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0621 2.6484 9.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0576 0.3300 7.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5065 0.1917 6.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6298 -1.2808 5.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9526 -0.9528 8.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9098 -0.0266 7.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2013 1.9731 8.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4710 4.1515 7.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.8190 6.2524 8.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2215 2.6255 5.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1601 4.6355 3.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3991 0.1596 5.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1975 0.6329 6.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8144 -1.6786 3.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6037 -3.3246 2.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9273 -3.2093 4.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1796 -3.9721 2.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2343 -2.7339 -0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5189 1.9799 -7.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3073 1.8601 -4.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5691 -1.3261 -4.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
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55 56 1 0 0 0 0
56 57 2 0 0 0 0
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65 64 1 1 0 0 0
65 66 2 0 0 0 0
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65 68 1 0 0 0 0
63 69 1 0 0 0 0
69 70 1 0 0 0 0
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71 72 2 0 0 0 0
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73 75 1 0 0 0 0
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80 81 1 0 0 0 0
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82 3 1 0 0 0 0
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50 43 1 0 0 0 0
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1 86 1 0 0 0 0
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5 92 1 0 0 0 0
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11 95 1 0 0 0 0
12 96 1 1 0 0 0
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18102 1 1 0 0 0
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20105 1 0 0 0 0
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21107 1 0 0 0 0
21108 1 0 0 0 0
22109 1 0 0 0 0
22110 1 0 0 0 0
23111 1 0 0 0 0
23112 1 0 0 0 0
24113 1 0 0 0 0
24114 1 0 0 0 0
25115 1 0 0 0 0
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26118 1 0 0 0 0
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27120 1 0 0 0 0
28121 1 0 0 0 0
28122 1 0 0 0 0
29123 1 1 0 0 0
30124 1 0 0 0 0
30125 1 0 0 0 0
30126 1 0 0 0 0
31127 1 0 0 0 0
31128 1 0 0 0 0
31129 1 0 0 0 0
32130 1 0 0 0 0
32131 1 0 0 0 0
36132 1 1 0 0 0
37133 1 0 0 0 0
37134 1 0 0 0 0
39135 1 0 0 0 0
39136 1 0 0 0 0
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50148 1 6 0 0 0
51149 1 0 0 0 0
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60154 1 0 0 0 0
63155 1 6 0 0 0
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81166 1 0 0 0 0
81167 1 0 0 0 0
82168 1 1 0 0 0
84169 1 0 0 0 0
84170 1 0 0 0 0
84171 1 0 0 0 0
M END
> <DATABASE_ID>
NP0010038
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])N(C(=O)[C@]([H])(N(C([H])([H])[H])C([H])([H])[C@]1([H])OC(=O)C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C(=O)O[C@@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]1([H])OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@@]1([H])O[C@@]([H])(C([H])([H])N([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H])[C@@]1([H])O[C@@]([H])(N2C([H])=C([H])C(=O)N([H])C2=O)[C@@]([H])(O[S](=O)(=O)O[H])[C@]1([H])O[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C53H87N5O25S/c1-27(2)18-16-14-12-10-11-13-15-17-19-30(77-34(60)22-28(3)23-35(61)80-52-47(75-9)46(74-8)42(73-7)29(4)76-52)24-36(62)78-32-26-56(5)38(48(66)57(6)37(32)50(67)68)43(82-51-40(64)39(63)31(25-54)79-51)44-41(65)45(83-84(70,71)72)49(81-44)58-21-20-33(59)55-53(58)69/h20-21,27-32,37-47,49,51-52,63-65H,10-19,22-26,54H2,1-9H3,(H,67,68)(H,55,59,69)(H,70,71,72)/t28-,29+,30+,31+,32+,37+,38-,39+,40-,41-,42+,43+,44+,45+,46+,47-,49-,51-,52-/m1/s1
> <INCHI_KEY>
ICPWKXYVIFCCOW-UHFFFAOYSA-N
> <FORMULA>
C53H87N5O25S
> <MOLECULAR_WEIGHT>
1226.35
> <EXACT_MASS>
1225.541084495
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
171
> <JCHEM_AVERAGE_POLARIZABILITY>
123.92357394479632
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,5S,6S)-2-[(S)-{[(2R,3R,4R,5S)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy}[(2S,3R,4S,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-hydroxy-4-(sulfooxy)oxolan-2-yl]methyl]-1,4-dimethyl-6-{[(3S)-14-methyl-3-{[(3R)-3-methyl-5-oxo-5-{[(2R,3R,4S,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy}pentanoyl]oxy}pentadecanoyl]oxy}-3-oxo-1,4-diazepane-5-carboxylic acid
> <ALOGPS_LOGP>
0.98
> <JCHEM_LOGP>
-2.780079334489237
> <ALOGPS_LOGS>
-3.75
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
2.7186798536550705
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8907651166311812
> <JCHEM_PKA_STRONGEST_BASIC>
8.74774376438325
> <JCHEM_POLAR_SURFACE_AREA>
404.08000000000004
> <JCHEM_REFRACTIVITY>
285.01390000000015
> <JCHEM_ROTATABLE_BOND_COUNT>
35
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.18e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,6S)-2-[(S)-{[(2R,3R,4R,5S)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy}[(2S,3R,4S,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxy-4-(sulfooxy)oxolan-2-yl]methyl]-1,4-dimethyl-6-{[(3S)-14-methyl-3-{[(3R)-3-methyl-5-oxo-5-{[(2R,3R,4S,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy}pentanoyl]oxy}pentadecanoyl]oxy}-3-oxo-1,4-diazepane-5-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0010038 (A-90289 B)
RDKit 3D
171175 0 0 0 0 0 0 0 0999 V2000
2.0519 2.0173 -6.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7767 2.1007 -6.7252 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1113 2.7579 -5.8791 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6515 4.0094 -6.4461 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0494 5.2308 -5.8332 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9760 4.2530 -6.4023 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7664 3.4959 -5.5872 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3298 3.5781 -4.2659 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1246 3.9070 -3.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3321 4.1599 -3.3838 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4750 3.9374 -1.8427 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9150 2.7538 -0.9777 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1934 2.8675 0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5106 1.4869 -1.6534 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8794 0.2645 -0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5244 0.4518 0.1653 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6117 -1.0288 -1.2620 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0374 -2.0839 -0.4709 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1033 -2.8737 -1.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5931 -3.4788 -2.5124 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7023 -4.2591 -3.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5985 -5.0106 -4.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3008 -4.4484 -5.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9607 -3.8497 -5.9488 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9582 -3.3385 -7.3845 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6762 -2.7876 -7.8778 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5611 -3.8253 -7.8927 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7248 -3.3070 -8.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2393 -2.1607 -7.6497 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5599 -1.6308 -8.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4823 -2.5142 -6.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0160 -2.9653 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0883 -2.2868 1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0411 -1.0446 1.2702 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1977 -3.0503 1.8595 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7108 -2.4688 2.8121 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3753 -3.0205 4.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3622 -2.0041 5.2029 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6150 -2.5257 6.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6434 -1.8300 5.8214 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0173 -0.3846 6.0297 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2240 -0.3194 6.7511 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2625 0.3179 6.1710 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7022 1.4308 6.9490 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9183 1.7085 6.3735 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6753 2.8032 7.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9557 2.4603 8.4651 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6450 0.3662 6.5238 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6235 0.1834 5.5787 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4842 -0.5919 6.3443 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3158 -1.2721 7.5692 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0266 0.4092 6.8576 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5691 1.7125 7.0901 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4429 2.4679 7.2962 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6324 3.8345 7.5698 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4906 4.6140 7.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4403 5.9646 7.8711 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7924 6.5406 8.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8177 7.7817 8.3395 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9008 5.7755 8.0626 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7856 4.4592 7.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8274 3.7821 7.7750 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2317 2.1960 5.9368 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6949 2.5336 4.9896 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2092 3.5359 3.7802 S 0 0 2 0 0 6 0 0 0 0 0 0
-1.2011 4.0378 3.9084 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3868 2.9478 2.4087 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2030 4.9190 3.8158 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2749 0.6596 6.1343 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3072 0.4866 7.0537 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7072 -2.5449 5.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5413 -3.1201 5.7930 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9599 -2.7005 3.6812 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4051 -2.7078 3.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1340 -2.8571 2.5610 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6426 -2.2000 1.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6878 -1.5350 1.2719 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8944 -2.3502 0.1799 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5006 2.0310 -6.0382 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4506 1.2458 -5.4061 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2390 0.5391 -6.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1341 1.7610 -5.4263 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8030 0.4476 -5.6801 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8284 -0.2608 -4.4718 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9439 1.4498 -5.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7378 1.4638 -6.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3793 3.0545 -5.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4895 3.0301 -4.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3320 4.0407 -7.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8839 5.5967 -6.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4940 4.9333 -4.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6468 6.0667 -5.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8239 3.7346 -5.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7756 4.9104 -1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3724 3.9692 -1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0030 2.7995 -0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5470 3.7884 0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0010038 (A-90289 B)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 2.052 2.017 -6.146 0.00 0.00 C+0 HETATM 2 O UNK 0 0.777 2.101 -6.725 0.00 0.00 O+0 HETATM 3 C UNK 0 -0.111 2.758 -5.879 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.652 4.009 -6.446 0.00 0.00 C+0 HETATM 5 C UNK 0 0.049 5.231 -5.833 0.00 0.00 C+0 HETATM 6 O UNK 0 -1.976 4.253 -6.402 0.00 0.00 O+0 HETATM 7 C UNK 0 -2.766 3.496 -5.587 0.00 0.00 C+0 HETATM 8 O UNK 0 -2.330 3.578 -4.266 0.00 0.00 O+0 HETATM 9 C UNK 0 -3.125 3.907 -3.190 0.00 0.00 C+0 HETATM 10 O UNK 0 -4.332 4.160 -3.384 0.00 0.00 O+0 HETATM 11 C UNK 0 -2.475 3.937 -1.843 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.915 2.754 -0.978 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.193 2.868 0.343 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.511 1.487 -1.653 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.879 0.265 -0.917 0.00 0.00 C+0 HETATM 16 O UNK 0 -3.524 0.452 0.165 0.00 0.00 O+0 HETATM 17 O UNK 0 -2.612 -1.029 -1.262 0.00 0.00 O+0 HETATM 18 C UNK 0 -3.037 -2.084 -0.471 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.103 -2.874 -1.172 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.593 -3.479 -2.512 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.702 -4.259 -3.109 0.00 0.00 C+0 HETATM 22 C UNK 0 -4.598 -5.011 -4.339 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.301 -4.448 -5.646 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.961 -3.850 -5.949 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.958 -3.338 -7.385 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.676 -2.788 -7.878 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.561 -3.825 -7.893 0.00 0.00 C+0 HETATM 28 C UNK 0 0.725 -3.307 -8.451 0.00 0.00 C+0 HETATM 29 C UNK 0 1.239 -2.161 -7.650 0.00 0.00 C+0 HETATM 30 C UNK 0 2.560 -1.631 -8.257 0.00 0.00 C+0 HETATM 31 C UNK 0 1.482 -2.514 -6.196 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.016 -2.965 0.145 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.088 -2.287 1.093 0.00 0.00 C+0 HETATM 34 O UNK 0 -1.041 -1.045 1.270 0.00 0.00 O+0 HETATM 35 O UNK 0 -0.198 -3.050 1.859 0.00 0.00 O+0 HETATM 36 C UNK 0 0.711 -2.469 2.812 0.00 0.00 C+0 HETATM 37 C UNK 0 0.375 -3.021 4.186 0.00 0.00 C+0 HETATM 38 N UNK 0 0.362 -2.004 5.203 0.00 0.00 N+0 HETATM 39 C UNK 0 -0.615 -2.526 6.196 0.00 0.00 C+0 HETATM 40 C UNK 0 1.643 -1.830 5.821 0.00 0.00 C+0 HETATM 41 C UNK 0 2.017 -0.385 6.030 0.00 0.00 C+0 HETATM 42 O UNK 0 3.224 -0.319 6.751 0.00 0.00 O+0 HETATM 43 C UNK 0 4.263 0.318 6.171 0.00 0.00 C+0 HETATM 44 O UNK 0 4.702 1.431 6.949 0.00 0.00 O+0 HETATM 45 C UNK 0 5.918 1.708 6.373 0.00 0.00 C+0 HETATM 46 C UNK 0 6.675 2.803 7.086 0.00 0.00 C+0 HETATM 47 N UNK 0 6.956 2.460 8.465 0.00 0.00 N+0 HETATM 48 C UNK 0 6.645 0.366 6.524 0.00 0.00 C+0 HETATM 49 O UNK 0 7.624 0.183 5.579 0.00 0.00 O+0 HETATM 50 C UNK 0 5.484 -0.592 6.344 0.00 0.00 C+0 HETATM 51 O UNK 0 5.316 -1.272 7.569 0.00 0.00 O+0 HETATM 52 C UNK 0 1.027 0.409 6.858 0.00 0.00 C+0 HETATM 53 O UNK 0 1.569 1.712 7.090 0.00 0.00 O+0 HETATM 54 C UNK 0 0.443 2.468 7.296 0.00 0.00 C+0 HETATM 55 N UNK 0 0.632 3.834 7.570 0.00 0.00 N+0 HETATM 56 C UNK 0 -0.491 4.614 7.609 0.00 0.00 C+0 HETATM 57 C UNK 0 -0.440 5.965 7.871 0.00 0.00 C+0 HETATM 58 C UNK 0 0.792 6.541 8.100 0.00 0.00 C+0 HETATM 59 O UNK 0 0.818 7.782 8.339 0.00 0.00 O+0 HETATM 60 N UNK 0 1.901 5.776 8.063 0.00 0.00 N+0 HETATM 61 C UNK 0 1.786 4.459 7.801 0.00 0.00 C+0 HETATM 62 O UNK 0 2.827 3.782 7.775 0.00 0.00 O+0 HETATM 63 C UNK 0 -0.232 2.196 5.937 0.00 0.00 C+0 HETATM 64 O UNK 0 0.695 2.534 4.990 0.00 0.00 O+0 HETATM 65 S UNK 0 0.209 3.536 3.780 0.00 0.00 S+0 HETATM 66 O UNK 0 -1.201 4.038 3.908 0.00 0.00 O+0 HETATM 67 O UNK 0 0.387 2.948 2.409 0.00 0.00 O+0 HETATM 68 O UNK 0 1.203 4.919 3.816 0.00 0.00 O+0 HETATM 69 C UNK 0 -0.275 0.660 6.134 0.00 0.00 C+0 HETATM 70 O UNK 0 -1.307 0.487 7.054 0.00 0.00 O+0 HETATM 71 C UNK 0 2.707 -2.545 5.056 0.00 0.00 C+0 HETATM 72 O UNK 0 3.541 -3.120 5.793 0.00 0.00 O+0 HETATM 73 N UNK 0 2.960 -2.700 3.681 0.00 0.00 N+0 HETATM 74 C UNK 0 4.405 -2.708 3.327 0.00 0.00 C+0 HETATM 75 C UNK 0 2.134 -2.857 2.561 0.00 0.00 C+0 HETATM 76 C UNK 0 2.643 -2.200 1.325 0.00 0.00 C+0 HETATM 77 O UNK 0 3.688 -1.535 1.272 0.00 0.00 O+0 HETATM 78 O UNK 0 1.894 -2.350 0.180 0.00 0.00 O+0 HETATM 79 C UNK 0 -2.501 2.031 -6.038 0.00 0.00 C+0 HETATM 80 O UNK 0 -3.451 1.246 -5.406 0.00 0.00 O+0 HETATM 81 C UNK 0 -4.239 0.539 -6.286 0.00 0.00 C+0 HETATM 82 C UNK 0 -1.134 1.761 -5.426 0.00 0.00 C+0 HETATM 83 O UNK 0 -0.803 0.448 -5.680 0.00 0.00 O+0 HETATM 84 C UNK 0 -0.828 -0.261 -4.472 0.00 0.00 C+0 HETATM 85 H UNK 0 1.944 1.450 -5.186 0.00 0.00 H+0 HETATM 86 H UNK 0 2.738 1.464 -6.814 0.00 0.00 H+0 HETATM 87 H UNK 0 2.379 3.054 -5.944 0.00 0.00 H+0 HETATM 88 H UNK 0 0.490 3.030 -4.962 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.332 4.041 -7.532 0.00 0.00 H+0 HETATM 90 H UNK 0 0.884 5.597 -6.449 0.00 0.00 H+0 HETATM 91 H UNK 0 0.494 4.933 -4.849 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.647 6.067 -5.686 0.00 0.00 H+0 HETATM 93 H UNK 0 -3.824 3.735 -5.730 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.776 4.910 -1.368 0.00 0.00 H+0 HETATM 95 H UNK 0 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0.00 H+0 HETATM 133 H UNK 0 1.055 -3.826 4.513 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.638 -3.449 4.120 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.393 -3.621 6.267 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.610 -2.296 5.813 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.374 -2.070 7.183 0.00 0.00 H+0 HETATM 138 H UNK 0 1.596 -2.303 6.802 0.00 0.00 H+0 HETATM 139 H UNK 0 2.136 0.136 5.045 0.00 0.00 H+0 HETATM 140 H UNK 0 4.144 0.723 5.174 0.00 0.00 H+0 HETATM 141 H UNK 0 5.787 1.941 5.318 0.00 0.00 H+0 HETATM 142 H UNK 0 6.056 3.725 7.026 0.00 0.00 H+0 HETATM 143 H UNK 0 7.627 2.986 6.552 0.00 0.00 H+0 HETATM 144 H UNK 0 7.659 3.129 8.860 0.00 0.00 H+0 HETATM 145 H UNK 0 6.062 2.648 9.013 0.00 0.00 H+0 HETATM 146 H UNK 0 7.058 0.330 7.568 0.00 0.00 H+0 HETATM 147 H UNK 0 8.507 0.192 6.067 0.00 0.00 H+0 HETATM 148 H UNK 0 5.630 -1.281 5.513 0.00 0.00 H+0 HETATM 149 H UNK 0 5.953 -0.953 8.244 0.00 0.00 H+0 HETATM 150 H UNK 0 0.910 -0.027 7.861 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.201 1.973 8.051 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.471 4.152 7.427 0.00 0.00 H+0 HETATM 153 H UNK 0 -1.357 6.532 7.888 0.00 0.00 H+0 HETATM 154 H UNK 0 2.819 6.252 8.244 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.222 2.626 5.852 0.00 0.00 H+0 HETATM 156 H UNK 0 2.160 4.636 3.851 0.00 0.00 H+0 HETATM 157 H UNK 0 -0.399 0.160 5.183 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.197 0.633 6.694 0.00 0.00 H+0 HETATM 159 H UNK 0 4.814 -1.679 3.302 0.00 0.00 H+0 HETATM 160 H UNK 0 4.604 -3.325 2.452 0.00 0.00 H+0 HETATM 161 H UNK 0 4.927 -3.209 4.192 0.00 0.00 H+0 HETATM 162 H UNK 0 2.180 -3.972 2.289 0.00 0.00 H+0 HETATM 163 H UNK 0 2.234 -2.734 -0.695 0.00 0.00 H+0 HETATM 164 H UNK 0 -2.519 1.980 -7.127 0.00 0.00 H+0 HETATM 165 H UNK 0 -4.813 1.149 -6.984 0.00 0.00 H+0 HETATM 166 H UNK 0 -4.866 -0.146 -5.666 0.00 0.00 H+0 HETATM 167 H UNK 0 -3.544 -0.164 -6.838 0.00 0.00 H+0 HETATM 168 H UNK 0 -1.307 1.860 -4.330 0.00 0.00 H+0 HETATM 169 H UNK 0 -0.569 -1.326 -4.575 0.00 0.00 H+0 HETATM 170 H UNK 0 -1.859 -0.206 -4.014 0.00 0.00 H+0 HETATM 171 H UNK 0 -0.145 0.178 -3.718 0.00 0.00 H+0 CONECT 1 2 85 86 87 CONECT 2 1 3 CONECT 3 2 4 82 88 CONECT 4 3 5 6 89 CONECT 5 4 90 91 92 CONECT 6 4 7 CONECT 7 6 8 79 93 CONECT 8 7 9 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 94 95 CONECT 12 11 13 14 96 CONECT 13 12 97 98 99 CONECT 14 12 15 100 101 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 CONECT 18 17 19 32 102 CONECT 19 18 20 103 104 CONECT 20 19 21 105 106 CONECT 21 20 22 107 108 CONECT 22 21 23 109 110 CONECT 23 22 24 111 112 CONECT 24 23 25 113 114 CONECT 25 24 26 115 116 CONECT 26 25 27 117 118 CONECT 27 26 28 119 120 CONECT 28 27 29 121 122 CONECT 29 28 30 31 123 CONECT 30 29 124 125 126 CONECT 31 29 127 128 129 CONECT 32 18 33 130 131 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 CONECT 36 35 37 75 132 CONECT 37 36 38 133 134 CONECT 38 37 39 40 CONECT 39 38 135 136 137 CONECT 40 38 41 71 138 CONECT 41 40 42 52 139 CONECT 42 41 43 CONECT 43 42 44 50 140 CONECT 44 43 45 CONECT 45 44 46 48 141 CONECT 46 45 47 142 143 CONECT 47 46 144 145 CONECT 48 45 49 50 146 CONECT 49 48 147 CONECT 50 48 51 43 148 CONECT 51 50 149 CONECT 52 41 53 69 150 CONECT 53 52 54 CONECT 54 53 55 63 151 CONECT 55 54 56 61 CONECT 56 55 57 152 CONECT 57 56 58 153 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 61 154 CONECT 61 60 62 55 CONECT 62 61 CONECT 63 54 64 69 155 CONECT 64 63 65 CONECT 65 64 66 67 68 CONECT 66 65 CONECT 67 65 CONECT 68 65 156 CONECT 69 63 70 52 157 CONECT 70 69 158 CONECT 71 40 72 73 CONECT 72 71 CONECT 73 71 74 75 CONECT 74 73 159 160 161 CONECT 75 73 76 36 162 CONECT 76 75 77 78 CONECT 77 76 CONECT 78 76 163 CONECT 79 7 80 82 164 CONECT 80 79 81 CONECT 81 80 165 166 167 CONECT 82 79 83 3 168 CONECT 83 82 84 CONECT 84 83 169 170 171 CONECT 85 1 CONECT 86 1 CONECT 87 1 CONECT 88 3 CONECT 89 4 CONECT 90 5 CONECT 91 5 CONECT 92 5 CONECT 93 7 CONECT 94 11 CONECT 95 11 CONECT 96 12 CONECT 97 13 CONECT 98 13 CONECT 99 13 CONECT 100 14 CONECT 101 14 CONECT 102 18 CONECT 103 19 CONECT 104 19 CONECT 105 20 CONECT 106 20 CONECT 107 21 CONECT 108 21 CONECT 109 22 CONECT 110 22 CONECT 111 23 CONECT 112 23 CONECT 113 24 CONECT 114 24 CONECT 115 25 CONECT 116 25 CONECT 117 26 CONECT 118 26 CONECT 119 27 CONECT 120 27 CONECT 121 28 CONECT 122 28 CONECT 123 29 CONECT 124 30 CONECT 125 30 CONECT 126 30 CONECT 127 31 CONECT 128 31 CONECT 129 31 CONECT 130 32 CONECT 131 32 CONECT 132 36 CONECT 133 37 CONECT 134 37 CONECT 135 39 CONECT 136 39 CONECT 137 39 CONECT 138 40 CONECT 139 41 CONECT 140 43 CONECT 141 45 CONECT 142 46 CONECT 143 46 CONECT 144 47 CONECT 145 47 CONECT 146 48 CONECT 147 49 CONECT 148 50 CONECT 149 51 CONECT 150 52 CONECT 151 54 CONECT 152 56 CONECT 153 57 CONECT 154 60 CONECT 155 63 CONECT 156 68 CONECT 157 69 CONECT 158 70 CONECT 159 74 CONECT 160 74 CONECT 161 74 CONECT 162 75 CONECT 163 78 CONECT 164 79 CONECT 165 81 CONECT 166 81 CONECT 167 81 CONECT 168 82 CONECT 169 84 CONECT 170 84 CONECT 171 84 MASTER 0 0 0 0 0 0 0 0 171 0 350 0 END SMILES for NP0010038 (A-90289 B)[H]OC(=O)[C@@]1([H])N(C(=O)[C@]([H])(N(C([H])([H])[H])C([H])([H])[C@]1([H])OC(=O)C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C(=O)O[C@@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]1([H])OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@@]1([H])O[C@@]([H])(C([H])([H])N([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H])[C@@]1([H])O[C@@]([H])(N2C([H])=C([H])C(=O)N([H])C2=O)[C@@]([H])(O[S](=O)(=O)O[H])[C@]1([H])O[H])C([H])([H])[H] INCHI for NP0010038 (A-90289 B)InChI=1S/C53H87N5O25S/c1-27(2)18-16-14-12-10-11-13-15-17-19-30(77-34(60)22-28(3)23-35(61)80-52-47(75-9)46(74-8)42(73-7)29(4)76-52)24-36(62)78-32-26-56(5)38(48(66)57(6)37(32)50(67)68)43(82-51-40(64)39(63)31(25-54)79-51)44-41(65)45(83-84(70,71)72)49(81-44)58-21-20-33(59)55-53(58)69/h20-21,27-32,37-47,49,51-52,63-65H,10-19,22-26,54H2,1-9H3,(H,67,68)(H,55,59,69)(H,70,71,72)/t28-,29+,30+,31+,32+,37+,38-,39+,40-,41-,42+,43+,44+,45+,46+,47-,49-,51-,52-/m1/s1 3D Structure for NP0010038 (A-90289 B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C53H87N5O25S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1226.3500 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1225.54108 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,5S,6S)-2-[(S)-{[(2R,3R,4R,5S)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy}[(2S,3R,4S,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-hydroxy-4-(sulfooxy)oxolan-2-yl]methyl]-1,4-dimethyl-6-{[(3S)-14-methyl-3-{[(3R)-3-methyl-5-oxo-5-{[(2R,3R,4S,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy}pentanoyl]oxy}pentadecanoyl]oxy}-3-oxo-1,4-diazepane-5-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,5S,6S)-2-[(S)-{[(2R,3R,4R,5S)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy}[(2S,3R,4S,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxy-4-(sulfooxy)oxolan-2-yl]methyl]-1,4-dimethyl-6-{[(3S)-14-methyl-3-{[(3R)-3-methyl-5-oxo-5-{[(2R,3R,4S,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy}pentanoyl]oxy}pentadecanoyl]oxy}-3-oxo-1,4-diazepane-5-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1C(C)OC(OC(=O)CC(C)CC(=O)OC(CCCCCCCCCCC(C)C)CC(=O)OC2CN(C)C(C(OC3OC(CN)C(O)C3O)C3OC(C(OS(O)(=O)=O)C3O)N3C=CC(=O)NC3=O)C(=O)N(C)C2C(O)=O)C(OC)C1OC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H87N5O25S/c1-27(2)18-16-14-12-10-11-13-15-17-19-30(77-34(60)22-28(3)23-35(61)80-52-47(75-9)46(74-8)42(73-7)29(4)76-52)24-36(62)78-32-26-56(5)38(48(66)57(6)37(32)50(67)68)43(82-51-40(64)39(63)31(25-54)79-51)44-41(65)45(83-84(70,71)72)49(81-44)58-21-20-33(59)55-53(58)69/h20-21,27-32,37-47,49,51-52,63-65H,10-19,22-26,54H2,1-9H3,(H,67,68)(H,55,59,69)(H,70,71,72) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ICPWKXYVIFCCOW-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Dipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA013934 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444270 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 102109018 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
