Showing NP-Card for Chromomycin SA3 (NP0010226)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 19:49:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:05:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0010226 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Chromomycin SA3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2S)-2-[(2R,3S)-7-{[(2S,4R,5S,6R)-5-(acetyloxy)-4-{[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-{[(2S,4R,5R,6R)-4-{[(2S,4R,5R,6R)-4-{[(2S,4S,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-2-methoxyacetic acid belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Chromomycin SA3 is found in Streptomyces sp. It was first documented in 2011 (PMID: 21807523). Based on a literature review very few articles have been published on (2S)-2-[(2R,3S)-7-{[(2S,4R,5S,6R)-5-(acetyloxy)-4-{[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-{[(2S,4R,5R,6R)-4-{[(2S,4R,5R,6R)-4-{[(2S,4S,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-2-methoxyacetic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0010226 (Chromomycin SA3)
Mrv1652307012121313D
150157 0 0 0 0 999 V2000
-0.2111 -3.4549 0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2574 -2.2074 1.4753 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8736 -1.8612 2.1796 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4918 -1.7515 3.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3906 -1.4824 4.4447 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7986 -1.9452 3.9960 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4661 -0.5510 1.7115 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3729 0.4889 1.9077 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7005 0.3381 0.8817 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0382 0.3413 1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9461 0.1647 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2951 0.1443 0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2454 -0.0564 -0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5256 -0.0511 -0.3681 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7827 -0.2718 -0.7212 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7221 -0.6511 0.4159 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1492 -0.3521 -0.0418 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3590 0.9976 0.1257 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3985 1.3486 0.9506 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.4550 2.0097 0.0597 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.0545 3.2269 0.7593 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.2795 3.5538 0.1386 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.3117 2.8181 2.2004 C 0 0 1 0 0 0 0 0 0 0 0 0
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-15.3587 1.8666 2.7536 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9971 2.4959 2.8427 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.1005 1.3287 3.8186 C 0 0 0 0 0 0 0 0 0 0 0 0
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-13.4314 -1.8652 -3.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.3772 0.7885 -1.4626 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7106 -0.1791 -2.7203 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2362 0.1602 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2002 0.1489 -0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6514 0.7415 -1.6081 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0859 -0.5697 0.3696 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3955 -0.1846 0.3252 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2176 -1.0955 -0.3108 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0340 -0.5461 -1.4145 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2552 -1.4139 -1.5992 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0892 -1.2012 -0.4877 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3632 -0.9269 -0.9657 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8544 0.3490 -0.3317 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2878 0.5558 -0.7556 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1670 0.3970 0.3155 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9396 1.5264 0.5063 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8182 2.0586 1.8960 C 0 0 1 0 0 0 0 0 0 0 0 0
13.1297 2.3926 2.5368 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8266 1.2205 3.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8742 3.3010 3.5786 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9909 3.0819 1.5158 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2975 3.2676 1.9625 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0446 2.3407 0.2000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.6695 3.2446 -0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2831 1.2027 0.1925 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7514 -0.4383 -1.8060 C 0 0 2 0 0 0 0 0 0 0 0 0
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-11.8630 0.4256 1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2607 1.2748 -0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0362 2.2689 -0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3861 4.0873 0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3643 3.1068 -0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8481 3.6342 2.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3114 2.1344 3.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9478 2.6548 2.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8866 0.8876 2.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6775 3.3616 3.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0640 0.9163 3.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7005 0.5572 3.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4092 1.6413 4.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.2864 1.1265 -2.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9620 2.2945 -2.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9679 1.2177 -4.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4361 0.3938 -3.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2622 -1.4506 -3.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.7597 -1.3170 -2.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3811 -0.8908 -2.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7778 0.2421 0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2124 1.1771 -0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3582 1.5506 -1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6495 2.2777 -0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2035 2.9981 1.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2630 1.3499 2.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2829 0.6441 2.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6084 1.5165 3.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0963 0.5319 3.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6583 3.3232 4.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5561 4.0942 1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2999 3.1821 2.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1053 2.0040 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1053 2.6446 -1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0273 4.0789 -0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5898 3.6873 -1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8676 -0.4304 -1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4043 -0.7472 -3.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8883 -2.3259 -2.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1219 -2.8796 -1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1789 -3.6066 -0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9987 -2.0288 -0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5607 -3.5665 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.9369 -3.3647 1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9192 -4.8156 1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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59 62 1 0 0 0 0
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55 67 1 0 0 0 0
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44 9 1 0 0 0 0
71 53 1 0 0 0 0
41 11 1 0 0 0 0
66 57 1 0 0 0 0
36 15 1 0 0 0 0
28 19 1 0 0 0 0
1 77 1 0 0 0 0
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3 80 1 1 0 0 0
6 81 1 0 0 0 0
7 82 1 1 0 0 0
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8 84 1 0 0 0 0
10 85 1 0 0 0 0
12 86 1 0 0 0 0
15 87 1 6 0 0 0
16 88 1 0 0 0 0
16 89 1 0 0 0 0
17 90 1 1 0 0 0
19 91 1 1 0 0 0
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25 99 1 0 0 0 0
26100 1 1 0 0 0
27101 1 0 0 0 0
27102 1 0 0 0 0
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29104 1 1 0 0 0
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38112 1 0 0 0 0
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75150 1 0 0 0 0
M END
3D MOL for NP0010226 (Chromomycin SA3)
RDKit 3D
150157 0 0 0 0 0 0 0 0999 V2000
-0.2111 -3.4549 0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2574 -2.2074 1.4753 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8736 -1.8612 2.1796 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4918 -1.7515 3.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3906 -1.4824 4.4447 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7986 -1.9452 3.9960 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4661 -0.5510 1.7115 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3729 0.4889 1.9077 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7005 0.3381 0.8817 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0382 0.3413 1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9461 0.1647 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2951 0.1443 0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2454 -0.0564 -0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5256 -0.0511 -0.3681 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7827 -0.2718 -0.7212 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7221 -0.6511 0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1492 -0.3521 -0.0418 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3590 0.9976 0.1257 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3985 1.3486 0.9506 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.4550 2.0097 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0545 3.2269 0.7593 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.2795 3.5538 0.1386 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.3117 2.8181 2.2004 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.1235 1.6646 2.1454 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.3587 1.8666 2.7536 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9971 2.4959 2.8427 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.1005 1.3287 3.8186 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9925 2.2470 1.9374 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2219 -0.7511 -1.5111 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.5261 -0.6826 -2.0400 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0734 -1.8213 -2.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4314 -1.8652 -3.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3759 -2.8681 -2.6095 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3646 0.2329 -2.3030 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1907 1.2474 -3.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3772 0.7885 -1.4626 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7927 -0.2360 -2.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7639 -0.4548 -3.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4338 -0.2112 -2.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8990 -0.3731 -3.4813 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7106 -0.1791 -2.7203 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2362 0.1602 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2002 0.1489 -0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6514 0.7415 -1.6081 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0859 -0.5697 0.3696 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3955 -0.1846 0.3252 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2176 -1.0955 -0.3108 C 0 0 1 0 0 0 0 0 0 0 0 0
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6.2552 -1.4139 -1.5992 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0892 -1.2012 -0.4877 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3632 -0.9269 -0.9657 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8544 0.3490 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2878 0.5558 -0.7556 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1670 0.3970 0.3155 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9396 1.5264 0.5063 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8182 2.0586 1.8960 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1297 2.3926 2.5368 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8266 1.2205 3.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8742 3.3010 3.5786 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9909 3.0819 1.5158 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2975 3.2676 1.9625 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0446 2.3407 0.2000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.6695 3.2446 -0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.6511 -2.6579 2.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8283 1.4958 1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2099 -0.5390 -4.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2327 -0.2042 -2.9922 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.2124 1.1771 -0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3582 1.5506 -1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.2035 2.9981 1.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
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14.2829 0.6441 2.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.0963 0.5319 3.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6583 3.3232 4.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5561 4.0942 1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2999 3.1821 2.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1053 2.0040 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1053 2.6446 -1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0273 4.0789 -0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5898 3.6873 -1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.9192 -4.8156 1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
3 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
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23 24 1 0
24 25 1 0
23 26 1 0
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17 29 1 0
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29 34 1 0
34 35 1 0
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13 37 2 0
37 38 1 0
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42 44 2 0
44 45 1 0
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45 47 1 0
47 48 1 0
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54 55 1 0
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55 67 1 0
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47 7 1 0
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36 15 1 0
28 19 1 0
1 77 1 0
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15 87 1 6
16 88 1 0
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26100 1 1
27101 1 0
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29104 1 1
32105 1 0
32106 1 0
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34108 1 6
35109 1 0
35110 1 0
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38112 1 0
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38114 1 0
40115 1 0
43116 1 0
47117 1 6
49118 1 6
50119 1 0
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51121 1 6
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54123 1 0
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58127 1 0
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60129 1 0
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62133 1 6
63134 1 0
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65136 1 0
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70142 1 0
70143 1 0
70144 1 0
72145 1 6
73146 1 0
74147 1 6
75148 1 0
75149 1 0
75150 1 0
M END
3D SDF for NP0010226 (Chromomycin SA3)
Mrv1652307012121313D
150157 0 0 0 0 999 V2000
-0.2111 -3.4549 0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2574 -2.2074 1.4753 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8736 -1.8612 2.1796 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4918 -1.7515 3.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3906 -1.4824 4.4447 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.4661 -0.5510 1.7115 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3729 0.4889 1.9077 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7005 0.3381 0.8817 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0382 0.3413 1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9461 0.1647 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2951 0.1443 0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2454 -0.0564 -0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5256 -0.0511 -0.3681 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7827 -0.2718 -0.7212 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7221 -0.6511 0.4159 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1492 -0.3521 -0.0418 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3590 0.9976 0.1257 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3985 1.3486 0.9506 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.4550 2.0097 0.0597 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.0545 3.2269 0.7593 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.2795 3.5538 0.1386 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.3117 2.8181 2.2004 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.1235 1.6646 2.1454 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.3587 1.8666 2.7536 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9971 2.4959 2.8427 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.1005 1.3287 3.8186 C 0 0 0 0 0 0 0 0 0 0 0 0
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-11.3759 -2.8681 -2.6095 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3646 0.2329 -2.3030 C 0 0 1 0 0 0 0 0 0 0 0 0
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-8.3772 0.7885 -1.4626 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1456 -0.0088 -1.4323 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7106 -0.1791 -2.7203 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2362 0.1602 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2002 0.1489 -0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6514 0.7415 -1.6081 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0859 -0.5697 0.3696 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3955 -0.1846 0.3252 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2176 -1.0955 -0.3108 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0340 -0.5461 -1.4145 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2552 -1.4139 -1.5992 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0892 -1.2012 -0.4877 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3632 -0.9269 -0.9657 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8544 0.3490 -0.3317 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2878 0.5558 -0.7556 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1670 0.3970 0.3155 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9396 1.5264 0.5063 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8182 2.0586 1.8960 C 0 0 1 0 0 0 0 0 0 0 0 0
13.1297 2.3926 2.5368 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8266 1.2205 3.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8742 3.3010 3.5786 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9909 3.0819 1.5158 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2975 3.2676 1.9625 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0446 2.3407 0.2000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.6695 3.2446 -0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2831 1.2027 0.1925 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7514 -0.4383 -1.8060 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2847 -0.0043 -3.0412 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2959 -1.8354 -1.5710 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4713 -2.6522 -1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2935 -1.9184 -0.5926 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7525 -2.8586 -1.4845 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6859 -3.0592 -2.3329 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2927 -3.1145 -0.0617 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3168 -3.9149 0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9485 -1.9125 0.5696 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6125 -3.4949 0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2806 -0.2409 2.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8283 1.4958 1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3817 0.4800 2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.8682 -0.9611 0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8630 0.4256 1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2607 1.2748 -0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
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-13.8481 3.6342 2.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3114 2.1344 3.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9478 2.6548 2.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8866 0.8876 2.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6775 3.3616 3.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0640 0.9163 3.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7005 0.5572 3.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4092 1.6413 4.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7921 -1.7506 -1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.2864 1.1265 -2.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.3582 1.5506 -1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.2035 2.9981 1.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2630 1.3499 2.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2829 0.6441 2.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6084 1.5165 3.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0963 0.5319 3.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.5561 4.0942 1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.9192 -4.8156 1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
3 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
23 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
17 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
29 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
13 37 2 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 2 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 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
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 1 0 0 0
59 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
55 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
51 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
47 7 1 0 0 0 0
76 49 1 0 0 0 0
44 9 1 0 0 0 0
71 53 1 0 0 0 0
41 11 1 0 0 0 0
66 57 1 0 0 0 0
36 15 1 0 0 0 0
28 19 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
3 80 1 1 0 0 0
6 81 1 0 0 0 0
7 82 1 1 0 0 0
8 83 1 0 0 0 0
8 84 1 0 0 0 0
10 85 1 0 0 0 0
12 86 1 0 0 0 0
15 87 1 6 0 0 0
16 88 1 0 0 0 0
16 89 1 0 0 0 0
17 90 1 1 0 0 0
19 91 1 1 0 0 0
20 92 1 0 0 0 0
20 93 1 0 0 0 0
21 94 1 1 0 0 0
22 95 1 0 0 0 0
23 96 1 1 0 0 0
25 97 1 0 0 0 0
25 98 1 0 0 0 0
25 99 1 0 0 0 0
26100 1 1 0 0 0
27101 1 0 0 0 0
27102 1 0 0 0 0
27103 1 0 0 0 0
29104 1 1 0 0 0
32105 1 0 0 0 0
32106 1 0 0 0 0
32107 1 0 0 0 0
34108 1 6 0 0 0
35109 1 0 0 0 0
35110 1 0 0 0 0
35111 1 0 0 0 0
38112 1 0 0 0 0
38113 1 0 0 0 0
38114 1 0 0 0 0
40115 1 0 0 0 0
43116 1 0 0 0 0
47117 1 6 0 0 0
49118 1 6 0 0 0
50119 1 0 0 0 0
50120 1 0 0 0 0
51121 1 6 0 0 0
53122 1 6 0 0 0
54123 1 0 0 0 0
54124 1 0 0 0 0
55125 1 6 0 0 0
57126 1 6 0 0 0
58127 1 0 0 0 0
58128 1 0 0 0 0
60129 1 0 0 0 0
60130 1 0 0 0 0
60131 1 0 0 0 0
61132 1 0 0 0 0
62133 1 6 0 0 0
63134 1 0 0 0 0
64135 1 6 0 0 0
65136 1 0 0 0 0
65137 1 0 0 0 0
65138 1 0 0 0 0
67139 1 6 0 0 0
68140 1 0 0 0 0
69141 1 6 0 0 0
70142 1 0 0 0 0
70143 1 0 0 0 0
70144 1 0 0 0 0
72145 1 6 0 0 0
73146 1 0 0 0 0
74147 1 6 0 0 0
75148 1 0 0 0 0
75149 1 0 0 0 0
75150 1 0 0 0 0
M END
> <DATABASE_ID>
NP0010226
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]([H])(OC([H])([H])[H])[C@]1([H])C([H])([H])C2=C([H])C3=C([H])C(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[C@@]5([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@]([H])(O[H])C5([H])[H])C4([H])[H])=C(C(O[H])=C3C(O[H])=C2C(=O)[C@@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@](O[H])(C([H])([H])[H])C3([H])[H])C2([H])[H])C1([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C52H74O24/c1-19-30(72-36-17-33(47(23(5)69-36)71-25(7)53)75-34-14-29(54)46(64-9)22(4)68-34)13-27-11-26-12-28(49(65-10)51(61)62)48(45(59)40(26)44(58)39(27)41(19)55)76-37-16-31(42(56)21(3)67-37)73-35-15-32(43(57)20(2)66-35)74-38-18-52(8,63)50(60)24(6)70-38/h11,13,20-24,28-29,31-38,42-43,46-50,54-58,60,63H,12,14-18H2,1-10H3,(H,61,62)/t20-,21-,22-,23-,24+,28-,29-,31-,32-,33-,34-,35+,36+,37+,38+,42-,43-,46+,47+,48+,49+,50+,52+/m1/s1
> <INCHI_KEY>
QEEWAFQSSOXMIW-GYCRCYRZSA-N
> <FORMULA>
C52H74O24
> <MOLECULAR_WEIGHT>
1083.14
> <EXACT_MASS>
1082.457003263
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
150
> <JCHEM_AVERAGE_POLARIZABILITY>
113.96470197799519
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-[(2R,3S)-7-{[(2S,4R,5S,6R)-5-(acetyloxy)-4-{[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-{[(2S,4R,5R,6R)-4-{[(2S,4R,5R,6R)-4-{[(2S,4S,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-2-methoxyacetic acid
> <ALOGPS_LOGP>
1.55
> <JCHEM_LOGP>
3.7063360196666686
> <ALOGPS_LOGS>
-3.33
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.840280310505111
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1789336722125787
> <JCHEM_PKA_STRONGEST_BASIC>
-3.2564651070398236
> <JCHEM_POLAR_SURFACE_AREA>
333.04
> <JCHEM_REFRACTIVITY>
255.2021000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.10e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(S)-[(2R,3S)-7-{[(2S,4R,5S,6R)-5-(acetyloxy)-4-{[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-{[(2S,4R,5R,6R)-4-{[(2S,4R,5R,6R)-4-{[(2S,4S,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl](methoxy)acetic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0010226 (Chromomycin SA3)
RDKit 3D
150157 0 0 0 0 0 0 0 0999 V2000
-0.2111 -3.4549 0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2574 -2.2074 1.4753 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8736 -1.8612 2.1796 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4918 -1.7515 3.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3906 -1.4824 4.4447 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7986 -1.9452 3.9960 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4661 -0.5510 1.7115 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3729 0.4889 1.9077 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7005 0.3381 0.8817 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0382 0.3413 1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9461 0.1647 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2951 0.1443 0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2454 -0.0564 -0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5256 -0.0511 -0.3681 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7827 -0.2718 -0.7212 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7221 -0.6511 0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1492 -0.3521 -0.0418 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3590 0.9976 0.1257 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3985 1.3486 0.9506 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.4550 2.0097 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0545 3.2269 0.7593 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.2795 3.5538 0.1386 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.3117 2.8181 2.2004 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.1235 1.6646 2.1454 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.3587 1.8666 2.7536 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9971 2.4959 2.8427 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.1005 1.3287 3.8186 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9925 2.2470 1.9374 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2219 -0.7511 -1.5111 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.5261 -0.6826 -2.0400 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0734 -1.8213 -2.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4314 -1.8652 -3.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3759 -2.8681 -2.6095 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3646 0.2329 -2.3030 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1907 1.2474 -3.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3772 0.7885 -1.4626 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7927 -0.2360 -2.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7639 -0.4548 -3.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4338 -0.2112 -2.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8990 -0.3731 -3.4813 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5140 -0.0116 -1.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1456 -0.0088 -1.4323 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7106 -0.1791 -2.7203 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2362 0.1602 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2002 0.1489 -0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6514 0.7415 -1.6081 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0859 -0.5697 0.3696 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3955 -0.1846 0.3252 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2176 -1.0955 -0.3108 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0340 -0.5461 -1.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2552 -1.4139 -1.5992 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0892 -1.2012 -0.4877 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3632 -0.9269 -0.9657 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8544 0.3490 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2878 0.5558 -0.7556 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1670 0.3970 0.3155 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9396 1.5264 0.5063 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8182 2.0586 1.8960 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1297 2.3926 2.5368 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8266 1.2205 3.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8742 3.3010 3.5786 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9909 3.0819 1.5158 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2975 3.2676 1.9625 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0446 2.3407 0.2000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.6695 3.2446 -0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2831 1.2027 0.1925 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7514 -0.4383 -1.8060 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2847 -0.0043 -3.0412 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2959 -1.8354 -1.5710 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4713 -2.6522 -1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2935 -1.9184 -0.5926 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7525 -2.8586 -1.4845 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6859 -3.0592 -2.3329 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2927 -3.1145 -0.0617 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3168 -3.9149 0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9485 -1.9125 0.5696 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6125 -3.4949 0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1782 -3.5604 0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1927 -4.2734 1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6511 -2.6579 2.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2926 -2.8331 4.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2806 -0.2409 2.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0819 0.2861 2.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8283 1.4958 1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3817 0.4800 2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6427 0.2823 1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8379 -1.1254 -1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5100 -0.1614 1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6359 -1.7411 0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8682 -0.9611 0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8630 0.4256 1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2607 1.2748 -0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0362 2.2689 -0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3861 4.0873 0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3643 3.1068 -0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8481 3.6342 2.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3114 2.1344 3.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9478 2.6548 2.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8866 0.8876 2.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6775 3.3616 3.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0640 0.9163 3.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7005 0.5572 3.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4092 1.6413 4.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7921 -1.7506 -1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1686 -1.4734 -2.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7063 -2.9027 -3.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4882 -1.2930 -4.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8012 -0.3647 -3.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2864 1.1265 -2.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9620 2.2945 -2.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9679 1.2177 -4.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4361 0.3938 -3.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2622 -1.4506 -3.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2099 -0.5390 -4.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3190 -0.5166 -4.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2327 -0.2042 -2.9922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0645 -1.6283 -0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5022 -1.8590 -0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4351 0.4508 -1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4297 -0.4343 -2.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7597 -1.3170 -2.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3811 -0.8908 -2.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7778 0.2421 0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2124 1.1771 -0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3582 1.5506 -1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6495 2.2777 -0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2035 2.9981 1.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2630 1.3499 2.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2829 0.6441 2.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6084 1.5165 3.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0963 0.5319 3.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6583 3.3232 4.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5561 4.0942 1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2999 3.1821 2.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1053 2.0040 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1053 2.6446 -1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0273 4.0789 -0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5898 3.6873 -1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8676 -0.4304 -1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4043 -0.7472 -3.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8883 -2.3259 -2.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1219 -2.8796 -1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1789 -3.6066 -0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9987 -2.0288 -0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5607 -3.5665 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5247 -2.3528 -2.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3597 -3.7077 -0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0405 -4.3285 -0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9369 -3.3647 1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9192 -4.8156 1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
3 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
21 23 1 0
23 24 1 0
24 25 1 0
23 26 1 0
26 27 1 0
26 28 1 0
17 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
31 33 2 0
29 34 1 0
34 35 1 0
34 36 1 0
13 37 2 0
37 38 1 0
37 39 1 0
39 40 1 0
39 41 2 0
41 42 1 0
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44 45 1 0
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47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
59 61 1 1
59 62 1 0
62 63 1 0
62 64 1 0
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64 66 1 0
55 67 1 0
67 68 1 0
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69 70 1 0
69 71 1 0
51 72 1 0
72 73 1 0
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44 9 1 0
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41 11 1 0
66 57 1 0
36 15 1 0
28 19 1 0
1 77 1 0
1 78 1 0
1 79 1 0
3 80 1 1
6 81 1 0
7 82 1 1
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10 85 1 0
12 86 1 0
15 87 1 6
16 88 1 0
16 89 1 0
17 90 1 1
19 91 1 1
20 92 1 0
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21 94 1 1
22 95 1 0
23 96 1 1
25 97 1 0
25 98 1 0
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26100 1 1
27101 1 0
27102 1 0
27103 1 0
29104 1 1
32105 1 0
32106 1 0
32107 1 0
34108 1 6
35109 1 0
35110 1 0
35111 1 0
38112 1 0
38113 1 0
38114 1 0
40115 1 0
43116 1 0
47117 1 6
49118 1 6
50119 1 0
50120 1 0
51121 1 6
53122 1 6
54123 1 0
54124 1 0
55125 1 6
57126 1 6
58127 1 0
58128 1 0
60129 1 0
60130 1 0
60131 1 0
61132 1 0
62133 1 6
63134 1 0
64135 1 6
65136 1 0
65137 1 0
65138 1 0
67139 1 6
68140 1 0
69141 1 6
70142 1 0
70143 1 0
70144 1 0
72145 1 6
73146 1 0
74147 1 6
75148 1 0
75149 1 0
75150 1 0
M END
PDB for NP0010226 (Chromomycin SA3)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 -0.211 -3.455 0.874 0.00 0.00 C+0 HETATM 2 O UNK 0 -0.257 -2.207 1.475 0.00 0.00 O+0 HETATM 3 C UNK 0 0.874 -1.861 2.180 0.00 0.00 C+0 HETATM 4 C UNK 0 0.492 -1.752 3.632 0.00 0.00 C+0 HETATM 5 O UNK 0 1.391 -1.482 4.445 0.00 0.00 O+0 HETATM 6 O UNK 0 -0.799 -1.945 3.996 0.00 0.00 O+0 HETATM 7 C UNK 0 1.466 -0.551 1.712 0.00 0.00 C+0 HETATM 8 C UNK 0 0.373 0.489 1.908 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.701 0.338 0.882 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.038 0.341 1.131 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.946 0.165 0.080 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.295 0.144 0.313 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.245 -0.056 -0.728 0.00 0.00 C+0 HETATM 14 O UNK 0 -6.526 -0.051 -0.368 0.00 0.00 O+0 HETATM 15 C UNK 0 -7.783 -0.272 -0.721 0.00 0.00 C+0 HETATM 16 C UNK 0 -8.722 -0.651 0.416 0.00 0.00 C+0 HETATM 17 C UNK 0 -10.149 -0.352 -0.042 0.00 0.00 C+0 HETATM 18 O UNK 0 -10.359 0.998 0.126 0.00 0.00 O+0 HETATM 19 C UNK 0 -11.399 1.349 0.951 0.00 0.00 C+0 HETATM 20 C UNK 0 -12.455 2.010 0.060 0.00 0.00 C+0 HETATM 21 C UNK 0 -13.055 3.227 0.759 0.00 0.00 C+0 HETATM 22 O UNK 0 -14.280 3.554 0.139 0.00 0.00 O+0 HETATM 23 C UNK 0 -13.312 2.818 2.200 0.00 0.00 C+0 HETATM 24 O UNK 0 -14.123 1.665 2.145 0.00 0.00 O+0 HETATM 25 C UNK 0 -15.359 1.867 2.754 0.00 0.00 C+0 HETATM 26 C UNK 0 -11.997 2.496 2.843 0.00 0.00 C+0 HETATM 27 C UNK 0 -12.101 1.329 3.819 0.00 0.00 C+0 HETATM 28 O UNK 0 -10.992 2.247 1.937 0.00 0.00 O+0 HETATM 29 C UNK 0 -10.222 -0.751 -1.511 0.00 0.00 C+0 HETATM 30 O UNK 0 -11.526 -0.683 -2.040 0.00 0.00 O+0 HETATM 31 C UNK 0 -12.073 -1.821 -2.602 0.00 0.00 C+0 HETATM 32 C UNK 0 -13.431 -1.865 -3.190 0.00 0.00 C+0 HETATM 33 O UNK 0 -11.376 -2.868 -2.610 0.00 0.00 O+0 HETATM 34 C UNK 0 -9.365 0.233 -2.303 0.00 0.00 C+0 HETATM 35 C UNK 0 -10.191 1.247 -3.015 0.00 0.00 C+0 HETATM 36 O UNK 0 -8.377 0.789 -1.463 0.00 0.00 O+0 HETATM 37 C UNK 0 -4.793 -0.236 -2.019 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.764 -0.455 -3.148 0.00 0.00 C+0 HETATM 39 C UNK 0 -3.434 -0.211 -2.248 0.00 0.00 C+0 HETATM 40 O UNK 0 -2.899 -0.373 -3.481 0.00 0.00 O+0 HETATM 41 C UNK 0 -2.514 -0.012 -1.205 0.00 0.00 C+0 HETATM 42 C UNK 0 -1.146 -0.009 -1.432 0.00 0.00 C+0 HETATM 43 O UNK 0 -0.711 -0.179 -2.720 0.00 0.00 O+0 HETATM 44 C UNK 0 -0.236 0.160 -0.426 0.00 0.00 C+0 HETATM 45 C UNK 0 1.200 0.149 -0.617 0.00 0.00 C+0 HETATM 46 O UNK 0 1.651 0.742 -1.608 0.00 0.00 O+0 HETATM 47 C UNK 0 2.086 -0.570 0.370 0.00 0.00 C+0 HETATM 48 O UNK 0 3.396 -0.185 0.325 0.00 0.00 O+0 HETATM 49 C UNK 0 4.218 -1.095 -0.311 0.00 0.00 C+0 HETATM 50 C UNK 0 5.034 -0.546 -1.415 0.00 0.00 C+0 HETATM 51 C UNK 0 6.255 -1.414 -1.599 0.00 0.00 C+0 HETATM 52 O UNK 0 7.089 -1.201 -0.488 0.00 0.00 O+0 HETATM 53 C UNK 0 8.363 -0.927 -0.966 0.00 0.00 C+0 HETATM 54 C UNK 0 8.854 0.349 -0.332 0.00 0.00 C+0 HETATM 55 C UNK 0 10.288 0.556 -0.756 0.00 0.00 C+0 HETATM 56 O UNK 0 11.167 0.397 0.316 0.00 0.00 O+0 HETATM 57 C UNK 0 11.940 1.526 0.506 0.00 0.00 C+0 HETATM 58 C UNK 0 11.818 2.059 1.896 0.00 0.00 C+0 HETATM 59 C UNK 0 13.130 2.393 2.537 0.00 0.00 C+0 HETATM 60 C UNK 0 13.827 1.220 3.178 0.00 0.00 C+0 HETATM 61 O UNK 0 12.874 3.301 3.579 0.00 0.00 O+0 HETATM 62 C UNK 0 13.991 3.082 1.516 0.00 0.00 C+0 HETATM 63 O UNK 0 15.297 3.268 1.962 0.00 0.00 O+0 HETATM 64 C UNK 0 14.045 2.341 0.200 0.00 0.00 C+0 HETATM 65 C UNK 0 13.669 3.245 -0.958 0.00 0.00 C+0 HETATM 66 O UNK 0 13.283 1.203 0.193 0.00 0.00 O+0 HETATM 67 C UNK 0 10.751 -0.438 -1.806 0.00 0.00 C+0 HETATM 68 O UNK 0 10.285 -0.004 -3.041 0.00 0.00 O+0 HETATM 69 C UNK 0 10.296 -1.835 -1.571 0.00 0.00 C+0 HETATM 70 C UNK 0 11.471 -2.652 -1.062 0.00 0.00 C+0 HETATM 71 O UNK 0 9.293 -1.918 -0.593 0.00 0.00 O+0 HETATM 72 C UNK 0 5.753 -2.859 -1.484 0.00 0.00 C+0 HETATM 73 O UNK 0 4.686 -3.059 -2.333 0.00 0.00 O+0 HETATM 74 C UNK 0 5.293 -3.115 -0.062 0.00 0.00 C+0 HETATM 75 C UNK 0 6.317 -3.915 0.652 0.00 0.00 C+0 HETATM 76 O UNK 0 4.949 -1.913 0.570 0.00 0.00 O+0 HETATM 77 H UNK 0 0.613 -3.495 0.169 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.178 -3.560 0.308 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.193 -4.273 1.629 0.00 0.00 H+0 HETATM 80 H UNK 0 1.651 -2.658 2.108 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.293 -2.833 4.034 0.00 0.00 H+0 HETATM 82 H UNK 0 2.281 -0.241 2.436 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.082 0.286 2.896 0.00 0.00 H+0 HETATM 84 H UNK 0 0.828 1.496 1.903 0.00 0.00 H+0 HETATM 85 H UNK 0 -2.382 0.480 2.141 0.00 0.00 H+0 HETATM 86 H UNK 0 -4.643 0.282 1.326 0.00 0.00 H+0 HETATM 87 H UNK 0 -7.838 -1.125 -1.463 0.00 0.00 H+0 HETATM 88 H UNK 0 -8.510 -0.161 1.359 0.00 0.00 H+0 HETATM 89 H UNK 0 -8.636 -1.741 0.553 0.00 0.00 H+0 HETATM 90 H UNK 0 -10.868 -0.961 0.511 0.00 0.00 H+0 HETATM 91 H UNK 0 -11.863 0.426 1.352 0.00 0.00 H+0 HETATM 92 H UNK 0 -13.261 1.275 -0.113 0.00 0.00 H+0 HETATM 93 H UNK 0 -12.036 2.269 -0.940 0.00 0.00 H+0 HETATM 94 H UNK 0 -12.386 4.087 0.668 0.00 0.00 H+0 HETATM 95 H UNK 0 -14.364 3.107 -0.732 0.00 0.00 H+0 HETATM 96 H UNK 0 -13.848 3.634 2.733 0.00 0.00 H+0 HETATM 97 H UNK 0 -15.311 2.134 3.809 0.00 0.00 H+0 HETATM 98 H UNK 0 -15.948 2.655 2.213 0.00 0.00 H+0 HETATM 99 H UNK 0 -15.887 0.888 2.695 0.00 0.00 H+0 HETATM 100 H UNK 0 -11.678 3.362 3.465 0.00 0.00 H+0 HETATM 101 H UNK 0 -11.064 0.916 3.909 0.00 0.00 H+0 HETATM 102 H UNK 0 -12.700 0.557 3.344 0.00 0.00 H+0 HETATM 103 H UNK 0 -12.409 1.641 4.822 0.00 0.00 H+0 HETATM 104 H UNK 0 -9.792 -1.751 -1.632 0.00 0.00 H+0 HETATM 105 H UNK 0 -14.169 -1.473 -2.462 0.00 0.00 H+0 HETATM 106 H UNK 0 -13.706 -2.903 -3.457 0.00 0.00 H+0 HETATM 107 H UNK 0 -13.488 -1.293 -4.155 0.00 0.00 H+0 HETATM 108 H UNK 0 -8.801 -0.365 -3.046 0.00 0.00 H+0 HETATM 109 H UNK 0 -11.286 1.127 -2.907 0.00 0.00 H+0 HETATM 110 H UNK 0 -9.962 2.295 -2.705 0.00 0.00 H+0 HETATM 111 H UNK 0 -9.968 1.218 -4.120 0.00 0.00 H+0 HETATM 112 H UNK 0 -6.436 0.394 -3.302 0.00 0.00 H+0 HETATM 113 H UNK 0 -6.262 -1.451 -3.072 0.00 0.00 H+0 HETATM 114 H UNK 0 -5.210 -0.539 -4.134 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.319 -0.517 -4.339 0.00 0.00 H+0 HETATM 116 H UNK 0 0.233 -0.204 -2.992 0.00 0.00 H+0 HETATM 117 H UNK 0 2.064 -1.628 -0.032 0.00 0.00 H+0 HETATM 118 H UNK 0 3.502 -1.859 -0.762 0.00 0.00 H+0 HETATM 119 H UNK 0 5.435 0.451 -1.069 0.00 0.00 H+0 HETATM 120 H UNK 0 4.430 -0.434 -2.326 0.00 0.00 H+0 HETATM 121 H UNK 0 6.760 -1.317 -2.556 0.00 0.00 H+0 HETATM 122 H UNK 0 8.381 -0.891 -2.059 0.00 0.00 H+0 HETATM 123 H UNK 0 8.778 0.242 0.776 0.00 0.00 H+0 HETATM 124 H UNK 0 8.212 1.177 -0.702 0.00 0.00 H+0 HETATM 125 H UNK 0 10.358 1.551 -1.238 0.00 0.00 H+0 HETATM 126 H UNK 0 11.649 2.278 -0.237 0.00 0.00 H+0 HETATM 127 H UNK 0 11.204 2.998 1.899 0.00 0.00 H+0 HETATM 128 H UNK 0 11.263 1.350 2.541 0.00 0.00 H+0 HETATM 129 H UNK 0 14.283 0.644 2.321 0.00 0.00 H+0 HETATM 130 H UNK 0 14.608 1.517 3.879 0.00 0.00 H+0 HETATM 131 H UNK 0 13.096 0.532 3.645 0.00 0.00 H+0 HETATM 132 H UNK 0 13.658 3.323 4.149 0.00 0.00 H+0 HETATM 133 H UNK 0 13.556 4.094 1.331 0.00 0.00 H+0 HETATM 134 H UNK 0 15.300 3.182 2.934 0.00 0.00 H+0 HETATM 135 H UNK 0 15.105 2.004 -0.002 0.00 0.00 H+0 HETATM 136 H UNK 0 13.105 2.645 -1.701 0.00 0.00 H+0 HETATM 137 H UNK 0 13.027 4.079 -0.597 0.00 0.00 H+0 HETATM 138 H UNK 0 14.590 3.687 -1.383 0.00 0.00 H+0 HETATM 139 H UNK 0 11.868 -0.430 -1.849 0.00 0.00 H+0 HETATM 140 H UNK 0 10.404 -0.747 -3.683 0.00 0.00 H+0 HETATM 141 H UNK 0 9.888 -2.326 -2.479 0.00 0.00 H+0 HETATM 142 H UNK 0 12.122 -2.880 -1.939 0.00 0.00 H+0 HETATM 143 H UNK 0 11.179 -3.607 -0.607 0.00 0.00 H+0 HETATM 144 H UNK 0 11.999 -2.029 -0.308 0.00 0.00 H+0 HETATM 145 H UNK 0 6.561 -3.567 -1.713 0.00 0.00 H+0 HETATM 146 H UNK 0 4.525 -2.353 -2.992 0.00 0.00 H+0 HETATM 147 H UNK 0 4.360 -3.708 -0.128 0.00 0.00 H+0 HETATM 148 H UNK 0 7.040 -4.329 -0.098 0.00 0.00 H+0 HETATM 149 H UNK 0 6.937 -3.365 1.385 0.00 0.00 H+0 HETATM 150 H UNK 0 5.919 -4.816 1.177 0.00 0.00 H+0 CONECT 1 2 77 78 79 CONECT 2 1 3 CONECT 3 2 4 7 80 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 81 CONECT 7 3 8 47 82 CONECT 8 7 9 83 84 CONECT 9 8 10 44 CONECT 10 9 11 85 CONECT 11 10 12 41 CONECT 12 11 13 86 CONECT 13 12 14 37 CONECT 14 13 15 CONECT 15 14 16 36 87 CONECT 16 15 17 88 89 CONECT 17 16 18 29 90 CONECT 18 17 19 CONECT 19 18 20 28 91 CONECT 20 19 21 92 93 CONECT 21 20 22 23 94 CONECT 22 21 95 CONECT 23 21 24 26 96 CONECT 24 23 25 CONECT 25 24 97 98 99 CONECT 26 23 27 28 100 CONECT 27 26 101 102 103 CONECT 28 26 19 CONECT 29 17 30 34 104 CONECT 30 29 31 CONECT 31 30 32 33 CONECT 32 31 105 106 107 CONECT 33 31 CONECT 34 29 35 36 108 CONECT 35 34 109 110 111 CONECT 36 34 15 CONECT 37 13 38 39 CONECT 38 37 112 113 114 CONECT 39 37 40 41 CONECT 40 39 115 CONECT 41 39 42 11 CONECT 42 41 43 44 CONECT 43 42 116 CONECT 44 42 45 9 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 7 117 CONECT 48 47 49 CONECT 49 48 50 76 118 CONECT 50 49 51 119 120 CONECT 51 50 52 72 121 CONECT 52 51 53 CONECT 53 52 54 71 122 CONECT 54 53 55 123 124 CONECT 55 54 56 67 125 CONECT 56 55 57 CONECT 57 56 58 66 126 CONECT 58 57 59 127 128 CONECT 59 58 60 61 62 CONECT 60 59 129 130 131 CONECT 61 59 132 CONECT 62 59 63 64 133 CONECT 63 62 134 CONECT 64 62 65 66 135 CONECT 65 64 136 137 138 CONECT 66 64 57 CONECT 67 55 68 69 139 CONECT 68 67 140 CONECT 69 67 70 71 141 CONECT 70 69 142 143 144 CONECT 71 69 53 CONECT 72 51 73 74 145 CONECT 73 72 146 CONECT 74 72 75 76 147 CONECT 75 74 148 149 150 CONECT 76 74 49 CONECT 77 1 CONECT 78 1 CONECT 79 1 CONECT 80 3 CONECT 81 6 CONECT 82 7 CONECT 83 8 CONECT 84 8 CONECT 85 10 CONECT 86 12 CONECT 87 15 CONECT 88 16 CONECT 89 16 CONECT 90 17 CONECT 91 19 CONECT 92 20 CONECT 93 20 CONECT 94 21 CONECT 95 22 CONECT 96 23 CONECT 97 25 CONECT 98 25 CONECT 99 25 CONECT 100 26 CONECT 101 27 CONECT 102 27 CONECT 103 27 CONECT 104 29 CONECT 105 32 CONECT 106 32 CONECT 107 32 CONECT 108 34 CONECT 109 35 CONECT 110 35 CONECT 111 35 CONECT 112 38 CONECT 113 38 CONECT 114 38 CONECT 115 40 CONECT 116 43 CONECT 117 47 CONECT 118 49 CONECT 119 50 CONECT 120 50 CONECT 121 51 CONECT 122 53 CONECT 123 54 CONECT 124 54 CONECT 125 55 CONECT 126 57 CONECT 127 58 CONECT 128 58 CONECT 129 60 CONECT 130 60 CONECT 131 60 CONECT 132 61 CONECT 133 62 CONECT 134 63 CONECT 135 64 CONECT 136 65 CONECT 137 65 CONECT 138 65 CONECT 139 67 CONECT 140 68 CONECT 141 69 CONECT 142 70 CONECT 143 70 CONECT 144 70 CONECT 145 72 CONECT 146 73 CONECT 147 74 CONECT 148 75 CONECT 149 75 CONECT 150 75 MASTER 0 0 0 0 0 0 0 0 150 0 314 0 END SMILES for NP0010226 (Chromomycin SA3)[H]OC(=O)[C@@]([H])(OC([H])([H])[H])[C@]1([H])C([H])([H])C2=C([H])C3=C([H])C(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[C@@]5([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@]([H])(O[H])C5([H])[H])C4([H])[H])=C(C(O[H])=C3C(O[H])=C2C(=O)[C@@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@](O[H])(C([H])([H])[H])C3([H])[H])C2([H])[H])C1([H])[H])C([H])([H])[H] INCHI for NP0010226 (Chromomycin SA3)InChI=1S/C52H74O24/c1-19-30(72-36-17-33(47(23(5)69-36)71-25(7)53)75-34-14-29(54)46(64-9)22(4)68-34)13-27-11-26-12-28(49(65-10)51(61)62)48(45(59)40(26)44(58)39(27)41(19)55)76-37-16-31(42(56)21(3)67-37)73-35-15-32(43(57)20(2)66-35)74-38-18-52(8,63)50(60)24(6)70-38/h11,13,20-24,28-29,31-38,42-43,46-50,54-58,60,63H,12,14-18H2,1-10H3,(H,61,62)/t20-,21-,22-,23-,24+,28-,29-,31-,32-,33-,34-,35+,36+,37+,38+,42-,43-,46+,47+,48+,49+,50+,52+/m1/s1 3D Structure for NP0010226 (Chromomycin SA3) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C52H74O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1083.1400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1082.45700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-[(2R,3S)-7-{[(2S,4R,5S,6R)-5-(acetyloxy)-4-{[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-{[(2S,4R,5R,6R)-4-{[(2S,4R,5R,6R)-4-{[(2S,4S,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-2-methoxyacetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (S)-[(2R,3S)-7-{[(2S,4R,5S,6R)-5-(acetyloxy)-4-{[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-{[(2S,4R,5R,6R)-4-{[(2S,4R,5R,6R)-4-{[(2S,4S,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl](methoxy)acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@@H]([C@@H]1CC2=C(C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]3C[C@@H](O[C@H]4C[C@](C)(O)[C@@H](O)[C@H](C)O4)[C@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O1)C(O)=C1C(O)=C(C)C(O[C@H]3C[C@@H](O[C@@H]4C[C@@H](O)[C@@H](OC)[C@@H](C)O4)[C@@H](OC(C)=O)[C@@H](C)O3)=CC1=C2)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C52H74O24/c1-19-30(72-36-17-33(47(23(5)69-36)71-25(7)53)75-34-14-29(54)46(64-9)22(4)68-34)13-27-11-26-12-28(49(65-10)51(61)62)48(45(59)40(26)44(58)39(27)41(19)55)76-37-16-31(42(56)21(3)67-37)73-35-15-32(43(57)20(2)66-35)74-38-18-52(8,63)50(60)24(6)70-38/h11,13,20-24,28-29,31-38,42-43,46-50,54-58,60,63H,12,14-18H2,1-10H3,(H,61,62)/t20-,21-,22-,23-,24+,28-,29-,31-,32-,33-,34-,35+,36+,37+,38+,42-,43-,46+,47+,48+,49+,50+,52+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QEEWAFQSSOXMIW-GYCRCYRZSA-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 oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic oxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Organooxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Carbohydrates and carbohydrate conjugates | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Oligosaccharides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic 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 | NPA007262 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 32674867 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139585132 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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