Showing NP-Card for Blasticidin A (NP0003607)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:48:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:46:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003607 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Blasticidin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (3Z)-1-methyl-3-[(2E,4S,6R)-1,8,9,11,13,15,17,19,21,23,25,26,27,28,29-pentadecahydroxy-2,4,6,10,14,16-hexamethyl-30-[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxy-6-[(2R)-2-hydroxydodecyl]oxan-2-yl]triacont-2-en-1-ylidene]pyrrolidine-2,4-dione belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Blasticidin A is found in Aspergillus parasiticus. Blasticidin A was first documented in 2000 (PMID: 11213287). Based on a literature review very few articles have been published on (3Z)-1-methyl-3-[(2E,4S,6R)-1,8,9,11,13,15,17,19,21,23,25,26,27,28,29-pentadecahydroxy-2,4,6,10,14,16-hexamethyl-30-[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxy-6-[(2R)-2-hydroxydodecyl]oxan-2-yl]triacont-2-en-1-ylidene]pyrrolidine-2,4-dione (PMID: 20414321) (PMID: 14981305). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003607 (Blasticidin A)
Mrv1652307012117103D
189190 0 0 0 0 999 V2000
18.0301 2.4603 -2.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3125 2.5883 -1.0113 C 0 0 2 0 0 0 0 0 0 0 0 0
18.3207 2.4877 0.1278 C 0 0 2 0 0 0 0 0 0 0 0 0
19.0392 1.1814 0.1069 C 0 0 1 0 0 0 0 0 0 0 0 0
18.1113 0.0115 0.2477 C 0 0 2 0 0 0 0 0 0 0 0 0
17.3995 0.0825 1.5729 C 0 0 1 0 0 0 0 0 0 0 0 0
16.4553 -1.1014 1.7473 C 0 0 1 0 0 0 0 0 0 0 0 0
15.3737 -1.1306 0.7129 C 0 0 2 0 0 0 0 0 0 0 0 0
14.4632 0.0804 0.7677 C 0 0 2 0 0 0 0 0 0 0 0 0
13.7276 0.1616 2.0936 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8560 -1.0417 2.3166 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2450 -0.8436 3.5838 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7997 -1.2493 1.2667 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7868 -0.1572 1.1483 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4022 1.0359 0.8568 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9123 -0.1211 2.2310 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1815 1.0546 2.1728 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3467 1.1802 3.4094 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3673 0.1392 3.7393 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8429 -1.1552 3.8910 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0033 0.2382 3.1454 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5915 1.5478 2.9437 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7017 -0.6332 1.9839 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1706 -1.9412 2.2365 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1377 -0.7698 1.8933 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8099 -1.3301 3.1277 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8043 -1.7348 0.8069 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5740 -2.8814 0.9653 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9080 -1.2405 -0.5821 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9946 -0.1512 -1.0266 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0358 1.0092 -0.3036 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6649 -0.6417 -1.4992 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6735 0.3219 -1.9807 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2082 1.0775 -3.0345 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1097 1.1668 -1.0696 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9757 0.3817 -0.0994 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2848 -0.4645 0.7298 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0999 -0.3279 -0.8473 C 0 0 1 0 0 0 0 0 0 0 0 0
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-7.5733 0.3479 -1.2280 O 0 0 0 0 0 0 0 0 0 0 0 0
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-11.1044 -1.0036 -3.2168 C 0 0 1 0 0 0 0 0 0 0 0 0
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-15.7767 1.1319 1.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
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-16.1078 0.2582 2.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
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-17.1706 -1.6762 3.1744 C 0 0 1 0 0 0 0 0 0 0 0 0
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-16.8309 1.6014 4.2775 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.9437 0.5935 -0.2874 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8146 0.1821 -1.0118 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8557 -0.5561 -0.0267 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1159 -1.6360 0.4303 O 0 0 0 0 0 0 0 0 0 0 0 0
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16.8793 3.6149 -0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7851 2.7207 1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
19.0341 3.3532 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
19.6666 1.0970 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
19.8039 1.2112 0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7742 -0.9039 0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4348 -0.0003 -0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1632 -0.0109 2.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8866 1.0369 1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0983 -2.0041 1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0879 -1.0908 2.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8021 -2.0721 0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8092 -1.1757 -0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7672 0.0223 -0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0933 0.9863 0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4996 0.1309 2.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2547 1.1300 2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4892 -1.9297 2.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9678 0.1190 3.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2759 -2.2158 1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3257 -1.3712 0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6079 1.0442 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0217 1.8522 2.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7720 2.1616 3.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9888 1.4340 4.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1143 0.4105 4.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2584 -1.3350 4.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2283 -0.1210 3.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7870 2.0250 3.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0873 -0.3453 1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7415 -2.2967 1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7324 0.2191 1.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1559 -2.2628 3.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7482 -2.0950 1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3803 -3.5802 0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7877 -2.1257 -1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9619 -0.9091 -0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5295 0.2004 -2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2777 1.0318 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2903 -1.3342 -0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9008 -1.3260 -2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1343 -0.2947 -2.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8674 1.9943 -3.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4118 1.9439 -0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4782 1.1543 0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0142 0.0593 1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7141 0.3910 -1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2536 -0.4458 0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6971 -2.7079 -1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4674 -3.2494 0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
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-16.8719 -2.2670 5.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.0556 -0.9094 6.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.2911 -0.6957 6.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4795 1.4574 0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6381 3.2836 1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4962 1.2564 -1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8349 -0.7630 -1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4445 -0.8777 -0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5688 -2.4965 0.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
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82189 1 0 0 0 0
M END
3D MOL for NP0003607 (Blasticidin A)
RDKit 3D
189190 0 0 0 0 0 0 0 0999 V2000
18.0301 2.4603 -2.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3125 2.5883 -1.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3207 2.4877 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0392 1.1814 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1113 0.0115 0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3995 0.0825 1.5729 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4553 -1.1014 1.7473 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3737 -1.1306 0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4632 0.0804 0.7677 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7276 0.1616 2.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8560 -1.0417 2.3166 C 0 0 1 0 0 0 0 0 0 0 0 0
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11.7997 -1.2493 1.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7868 -0.1572 1.1483 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4022 1.0359 0.8568 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9123 -0.1211 2.2310 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1815 1.0546 2.1728 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3467 1.1802 3.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3673 0.1392 3.7393 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8429 -1.1552 3.8910 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0033 0.2382 3.1454 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5915 1.5478 2.9437 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7017 -0.6332 1.9839 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.8099 -1.3301 3.1277 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.9946 -0.1512 -1.0266 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0358 1.0092 -0.3036 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6649 -0.6417 -1.4992 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6735 0.3219 -1.9807 C 0 0 2 0 0 0 0 0 0 0 0 0
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-16.6561 0.4970 3.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.8309 1.6014 4.2775 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5817 1.4350 0.8925 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8831 2.8009 0.5859 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9437 0.5935 -0.2874 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8146 0.1821 -1.0118 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8557 -0.5561 -0.0267 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1159 -1.6360 0.4303 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2668 2.5656 -3.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
18.8096 3.2286 -2.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4181 1.4246 -2.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5308 1.8313 -0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8793 3.6149 -0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7851 2.7207 1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
19.0341 3.3532 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
19.6666 1.0970 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
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16.8866 1.0369 1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0983 -2.0041 1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
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14.8021 -2.0721 0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8092 -1.1757 -0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7672 0.0223 -0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0933 0.9863 0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4996 0.1309 2.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2547 1.1300 2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.9678 0.1190 3.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.0217 1.8522 2.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7720 2.1616 3.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9888 1.4340 4.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.2283 -0.1210 3.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7870 2.0250 3.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0873 -0.3453 1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.7324 0.2191 1.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.5295 0.2004 -2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2777 1.0318 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9008 -1.3260 -2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.4795 1.4574 0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6381 3.2836 1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4962 1.2564 -1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8349 -0.7630 -1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4445 -0.8777 -0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5688 -2.4965 0.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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9 10 1 0
10 11 1 0
11 12 1 0
11 13 1 0
13 14 1 0
14 15 1 6
14 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 21 1 0
21 22 1 0
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25 26 1 0
25 27 1 0
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27 29 1 0
29 30 1 0
30 31 1 0
30 32 1 0
32 33 1 0
33 34 1 0
33 35 1 0
35 36 1 0
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38 39 1 0
39 40 1 0
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47 49 1 0
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17 77 1 0
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22115 1 0
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79186 1 6
80187 1 0
81188 1 6
82189 1 0
M END
3D SDF for NP0003607 (Blasticidin A)
Mrv1652307012117103D
189190 0 0 0 0 999 V2000
18.0301 2.4603 -2.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3125 2.5883 -1.0113 C 0 0 2 0 0 0 0 0 0 0 0 0
18.3207 2.4877 0.1278 C 0 0 2 0 0 0 0 0 0 0 0 0
19.0392 1.1814 0.1069 C 0 0 1 0 0 0 0 0 0 0 0 0
18.1113 0.0115 0.2477 C 0 0 2 0 0 0 0 0 0 0 0 0
17.3995 0.0825 1.5729 C 0 0 1 0 0 0 0 0 0 0 0 0
16.4553 -1.1014 1.7473 C 0 0 1 0 0 0 0 0 0 0 0 0
15.3737 -1.1306 0.7129 C 0 0 2 0 0 0 0 0 0 0 0 0
14.4632 0.0804 0.7677 C 0 0 2 0 0 0 0 0 0 0 0 0
13.7276 0.1616 2.0936 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8560 -1.0417 2.3166 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2450 -0.8436 3.5838 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7997 -1.2493 1.2667 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7868 -0.1572 1.1483 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4022 1.0359 0.8568 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9123 -0.1211 2.2310 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1815 1.0546 2.1728 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3467 1.1802 3.4094 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3673 0.1392 3.7393 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8429 -1.1552 3.8910 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0033 0.2382 3.1454 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5915 1.5478 2.9437 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7017 -0.6332 1.9839 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1706 -1.9412 2.2365 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1377 -0.7698 1.8933 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8099 -1.3301 3.1277 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8043 -1.7348 0.8069 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5740 -2.8814 0.9653 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9080 -1.2405 -0.5821 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9946 -0.1512 -1.0266 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0358 1.0092 -0.3036 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6649 -0.6417 -1.4992 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6735 0.3219 -1.9807 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2082 1.0775 -3.0345 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1097 1.1668 -1.0696 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9757 0.3817 -0.0994 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2848 -0.4645 0.7298 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0999 -0.3279 -0.8473 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9275 -1.1249 0.1096 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.0787 -1.8753 -0.4086 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6305 -2.6543 0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2918 -1.2605 -0.9464 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2144 -2.2796 -1.3439 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3069 -0.2009 -1.9632 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6536 -0.5955 -3.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8108 0.0520 -2.3026 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5733 0.3479 -1.2280 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2775 -0.7893 -3.3988 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7386 -0.6309 -3.7888 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8686 -1.5081 -4.9191 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6948 -1.2335 -2.7856 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4313 -2.7366 -2.6388 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1044 -1.0036 -3.2168 C 0 0 1 0 0 0 0 0 0 0 0 0
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-10.8885 1.3187 -3.9365 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6824 0.8332 -1.7401 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.1288 2.2178 -1.4549 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.1920 2.3916 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2894 2.7417 -2.1866 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.6088 1.9593 -2.0119 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.5862 2.7726 -2.8819 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.9785 2.0024 -0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3550 0.9045 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3542 -0.3217 -0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.7767 1.1319 1.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.8567 2.4789 1.9194 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.1078 0.2582 2.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.1105 -1.1718 2.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3995 -1.8438 1.5151 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.1706 -1.6762 3.1744 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.9657 -0.7580 4.3300 N 0 0 0 0 0 0 0 0 0 0 0 0
-17.0863 -1.1803 5.6894 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.6561 0.4970 3.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.8309 1.6014 4.2775 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5817 1.4350 0.8925 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8831 2.8009 0.5859 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9437 0.5935 -0.2874 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8146 0.1821 -1.0118 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8557 -0.5561 -0.0267 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1159 -1.6360 0.4303 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2668 2.5656 -3.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
18.8096 3.2286 -2.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4181 1.4246 -2.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5308 1.8313 -0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8793 3.6149 -0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7851 2.7207 1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
19.0341 3.3532 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
19.6666 1.0970 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
19.8039 1.2112 0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7742 -0.9039 0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4348 -0.0003 -0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1632 -0.0109 2.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8866 1.0369 1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0983 -2.0041 1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0879 -1.0908 2.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8021 -2.0721 0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8092 -1.1757 -0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7672 0.0223 -0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0933 0.9863 0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4996 0.1309 2.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2547 1.1300 2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4892 -1.9297 2.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9678 0.1190 3.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2759 -2.2158 1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3257 -1.3712 0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6079 1.0442 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0217 1.8522 2.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7720 2.1616 3.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9888 1.4340 4.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1143 0.4105 4.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2584 -1.3350 4.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2283 -0.1210 3.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7870 2.0250 3.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0873 -0.3453 1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7415 -2.2967 1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7324 0.2191 1.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1559 -2.2628 3.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7482 -2.0950 1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3803 -3.5802 0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7877 -2.1257 -1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9619 -0.9091 -0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5295 0.2004 -2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2777 1.0318 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2903 -1.3342 -0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9008 -1.3260 -2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1343 -0.2947 -2.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8674 1.9943 -3.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4118 1.9439 -0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8820 1.6984 -1.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4782 1.1543 0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0142 0.0593 1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7141 0.3910 -1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6905 -1.0647 -1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2536 -0.4458 0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2955 -2.0979 1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6971 -2.7079 -1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4674 -3.2494 0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8252 -3.3257 1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9151 -1.9001 1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8429 -0.7975 -0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0370 -2.1564 -0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9037 0.7513 -1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5770 -0.7303 -3.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8054 0.2910 -3.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1153 -1.5243 -3.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7096 1.1432 -2.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1031 0.9605 -0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7221 -0.4794 -4.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0633 -1.8763 -3.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9482 0.3855 -3.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9665 -0.9574 -5.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5180 -0.8092 -1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6853 -3.0451 -3.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1186 -2.9830 -1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4034 -3.2961 -2.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3585 -1.4522 -4.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2594 -2.4827 -2.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6211 0.3630 -3.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5407 2.0905 -3.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2463 0.0709 -1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6355 0.7543 -1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2539 2.8839 -1.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6515 3.3321 0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5713 1.4807 0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1157 2.4618 0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4647 3.8007 -1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0514 2.8480 -3.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5293 0.9896 -2.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8891 3.6488 -2.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0504 3.1647 -3.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.4096 2.1430 -3.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9706 2.9341 -0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4756 -0.9234 -0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.6666 -0.0969 -1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.2697 -0.9227 -0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6664 3.0029 1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.1859 -1.5466 2.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.8824 -2.6945 3.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.8719 -2.2670 5.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.0556 -0.9094 6.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.2911 -0.6957 6.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4795 1.4574 0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6381 3.2836 1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4962 1.2564 -1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8349 -0.7630 -1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4445 -0.8777 -0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5688 -2.4965 0.4121 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 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 6 0 0 0
14 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
19 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
23 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
64 65 2 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 2 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 2 0 0 0 0
17 77 1 0 0 0 0
77 78 1 0 0 0 0
77 79 1 0 0 0 0
79 80 1 0 0 0 0
79 81 1 0 0 0 0
81 82 1 0 0 0 0
81 14 1 0 0 0 0
75 69 1 0 0 0 0
1 83 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
2 86 1 0 0 0 0
2 87 1 0 0 0 0
3 88 1 0 0 0 0
3 89 1 0 0 0 0
4 90 1 0 0 0 0
4 91 1 0 0 0 0
5 92 1 0 0 0 0
5 93 1 0 0 0 0
6 94 1 0 0 0 0
6 95 1 0 0 0 0
7 96 1 0 0 0 0
7 97 1 0 0 0 0
8 98 1 0 0 0 0
8 99 1 0 0 0 0
9100 1 0 0 0 0
9101 1 0 0 0 0
10102 1 0 0 0 0
10103 1 0 0 0 0
11104 1 1 0 0 0
12105 1 0 0 0 0
13106 1 0 0 0 0
13107 1 0 0 0 0
15108 1 0 0 0 0
17109 1 1 0 0 0
18110 1 0 0 0 0
18111 1 0 0 0 0
19112 1 1 0 0 0
20113 1 0 0 0 0
21114 1 1 0 0 0
22115 1 0 0 0 0
23116 1 6 0 0 0
24117 1 0 0 0 0
25118 1 6 0 0 0
26119 1 0 0 0 0
27120 1 1 0 0 0
28121 1 0 0 0 0
29122 1 0 0 0 0
29123 1 0 0 0 0
30124 1 6 0 0 0
31125 1 0 0 0 0
32126 1 0 0 0 0
32127 1 0 0 0 0
33128 1 6 0 0 0
34129 1 0 0 0 0
35130 1 0 0 0 0
35131 1 0 0 0 0
36132 1 1 0 0 0
37133 1 0 0 0 0
38134 1 0 0 0 0
38135 1 0 0 0 0
39136 1 1 0 0 0
40137 1 0 0 0 0
41138 1 6 0 0 0
42139 1 0 0 0 0
42140 1 0 0 0 0
42141 1 0 0 0 0
43142 1 1 0 0 0
44143 1 0 0 0 0
45144 1 1 0 0 0
46145 1 0 0 0 0
46146 1 0 0 0 0
46147 1 0 0 0 0
47148 1 6 0 0 0
48149 1 0 0 0 0
49150 1 0 0 0 0
49151 1 0 0 0 0
50152 1 6 0 0 0
51153 1 0 0 0 0
52154 1 1 0 0 0
53155 1 0 0 0 0
53156 1 0 0 0 0
53157 1 0 0 0 0
54158 1 6 0 0 0
55159 1 0 0 0 0
56160 1 6 0 0 0
57161 1 0 0 0 0
58162 1 0 0 0 0
58163 1 0 0 0 0
59164 1 6 0 0 0
60165 1 0 0 0 0
60166 1 0 0 0 0
60167 1 0 0 0 0
61168 1 0 0 0 0
61169 1 0 0 0 0
62170 1 6 0 0 0
63171 1 0 0 0 0
63172 1 0 0 0 0
63173 1 0 0 0 0
64174 1 0 0 0 0
66175 1 0 0 0 0
66176 1 0 0 0 0
66177 1 0 0 0 0
68178 1 0 0 0 0
72179 1 0 0 0 0
72180 1 0 0 0 0
74181 1 0 0 0 0
74182 1 0 0 0 0
74183 1 0 0 0 0
77184 1 1 0 0 0
78185 1 0 0 0 0
79186 1 6 0 0 0
80187 1 0 0 0 0
81188 1 6 0 0 0
82189 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003607
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O\C(\C(=C(/[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])[C@@]1([H])O[C@@](O[H])(C([H])([H])[C@]([H])(O[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])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H])\C([H])([H])[H])=C1/C(=O)N(C([H])([H])[H])C([H])([H])C1=O
> <INCHI_IDENTIFIER>
InChI=1S/C58H107NO23/c1-9-10-11-12-13-14-15-16-17-35(60)27-58(81)56(79)55(78)53(76)46(82-58)26-44(69)52(75)54(77)51(74)43(68)24-38(63)22-36(61)21-37(62)23-39(64)32(5)49(72)33(6)40(65)25-41(66)34(7)50(73)42(67)20-30(3)18-29(2)19-31(4)48(71)47-45(70)28-59(8)57(47)80/h19,29-30,32-44,46,49-56,60-69,71-79,81H,9-18,20-28H2,1-8H3/b31-19+,48-47-/t29-,30+,32+,33-,34-,35+,36+,37-,38+,39-,40+,41+,42+,43+,44-,46+,49-,50+,51+,52+,53+,54-,55-,56-,58-/m0/s1
> <INCHI_KEY>
VVBSMETZVCGSHB-YOYVLXAYSA-N
> <FORMULA>
C58H107NO23
> <MOLECULAR_WEIGHT>
1186.478
> <EXACT_MASS>
1185.723388709
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
189
> <JCHEM_AVERAGE_POLARIZABILITY>
129.34212357342625
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3Z)-1-methyl-3-[(2E,4S,6R,8R,9R,10S,11R,14S,15S,16R,17S,19S,21R,23R,25R,26R,27S,28R)-1,8,9,11,13,15,17,19,21,23,25,26,27,28,29-pentadecahydroxy-2,4,6,10,14,16-hexamethyl-30-[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxy-6-[(2R)-2-hydroxydodecyl]oxan-2-yl]triacont-2-en-1-ylidene]pyrrolidine-2,4-dione
> <ALOGPS_LOGP>
-0.06
> <JCHEM_LOGP>
-3.067232456999998
> <ALOGPS_LOGS>
-3.43
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
10.919348654877096
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.4930703752170755
> <JCHEM_PKA_STRONGEST_BASIC>
-3.609298390237867
> <JCHEM_POLAR_SURFACE_AREA>
451.2100000000001
> <JCHEM_REFRACTIVITY>
302.05470000000014
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.38e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-1-methyl-3-[(2E,4S,6R,8R,9R,10S,11R,14S,15S,16R,17S,19S,21R,23R,25R,26R,27S,28R)-1,8,9,11,13,15,17,19,21,23,25,26,27,28,29-pentadecahydroxy-2,4,6,10,14,16-hexamethyl-30-[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxy-6-[(2R)-2-hydroxydodecyl]oxan-2-yl]triacont-2-en-1-ylidene]pyrrolidine-2,4-dione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003607 (Blasticidin A)
RDKit 3D
189190 0 0 0 0 0 0 0 0999 V2000
18.0301 2.4603 -2.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3125 2.5883 -1.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3207 2.4877 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0392 1.1814 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1113 0.0115 0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3995 0.0825 1.5729 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4553 -1.1014 1.7473 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3737 -1.1306 0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4632 0.0804 0.7677 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7276 0.1616 2.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8560 -1.0417 2.3166 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2450 -0.8436 3.5838 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7997 -1.2493 1.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7868 -0.1572 1.1483 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4022 1.0359 0.8568 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9123 -0.1211 2.2310 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1815 1.0546 2.1728 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3467 1.1802 3.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3673 0.1392 3.7393 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8429 -1.1552 3.8910 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0033 0.2382 3.1454 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5915 1.5478 2.9437 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7017 -0.6332 1.9839 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1706 -1.9412 2.2365 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1377 -0.7698 1.8933 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8099 -1.3301 3.1277 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8043 -1.7348 0.8069 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5740 -2.8814 0.9653 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9080 -1.2405 -0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9946 -0.1512 -1.0266 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0358 1.0092 -0.3036 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0003607 (Blasticidin A)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 18.030 2.460 -2.354 0.00 0.00 C+0 HETATM 2 C UNK 0 17.313 2.588 -1.011 0.00 0.00 C+0 HETATM 3 C UNK 0 18.321 2.488 0.128 0.00 0.00 C+0 HETATM 4 C UNK 0 19.039 1.181 0.107 0.00 0.00 C+0 HETATM 5 C UNK 0 18.111 0.012 0.248 0.00 0.00 C+0 HETATM 6 C UNK 0 17.399 0.083 1.573 0.00 0.00 C+0 HETATM 7 C UNK 0 16.455 -1.101 1.747 0.00 0.00 C+0 HETATM 8 C UNK 0 15.374 -1.131 0.713 0.00 0.00 C+0 HETATM 9 C UNK 0 14.463 0.080 0.768 0.00 0.00 C+0 HETATM 10 C UNK 0 13.728 0.162 2.094 0.00 0.00 C+0 HETATM 11 C UNK 0 12.856 -1.042 2.317 0.00 0.00 C+0 HETATM 12 O UNK 0 12.245 -0.844 3.584 0.00 0.00 O+0 HETATM 13 C UNK 0 11.800 -1.249 1.267 0.00 0.00 C+0 HETATM 14 C UNK 0 10.787 -0.157 1.148 0.00 0.00 C+0 HETATM 15 O UNK 0 11.402 1.036 0.857 0.00 0.00 O+0 HETATM 16 O UNK 0 9.912 -0.121 2.231 0.00 0.00 O+0 HETATM 17 C UNK 0 9.181 1.055 2.173 0.00 0.00 C+0 HETATM 18 C UNK 0 8.347 1.180 3.409 0.00 0.00 C+0 HETATM 19 C UNK 0 7.367 0.139 3.739 0.00 0.00 C+0 HETATM 20 O UNK 0 7.843 -1.155 3.891 0.00 0.00 O+0 HETATM 21 C UNK 0 6.003 0.238 3.145 0.00 0.00 C+0 HETATM 22 O UNK 0 5.591 1.548 2.944 0.00 0.00 O+0 HETATM 23 C UNK 0 5.702 -0.633 1.984 0.00 0.00 C+0 HETATM 24 O UNK 0 6.171 -1.941 2.236 0.00 0.00 O+0 HETATM 25 C UNK 0 4.138 -0.770 1.893 0.00 0.00 C+0 HETATM 26 O UNK 0 3.810 -1.330 3.128 0.00 0.00 O+0 HETATM 27 C UNK 0 3.804 -1.735 0.807 0.00 0.00 C+0 HETATM 28 O UNK 0 4.574 -2.881 0.965 0.00 0.00 O+0 HETATM 29 C UNK 0 3.908 -1.240 -0.582 0.00 0.00 C+0 HETATM 30 C UNK 0 2.995 -0.151 -1.027 0.00 0.00 C+0 HETATM 31 O UNK 0 3.036 1.009 -0.304 0.00 0.00 O+0 HETATM 32 C UNK 0 1.665 -0.642 -1.499 0.00 0.00 C+0 HETATM 33 C UNK 0 0.674 0.322 -1.981 0.00 0.00 C+0 HETATM 34 O UNK 0 1.208 1.077 -3.034 0.00 0.00 O+0 HETATM 35 C UNK 0 -0.110 1.167 -1.070 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.976 0.382 -0.099 0.00 0.00 C+0 HETATM 37 O UNK 0 -0.285 -0.465 0.730 0.00 0.00 O+0 HETATM 38 C UNK 0 -2.100 -0.328 -0.847 0.00 0.00 C+0 HETATM 39 C UNK 0 -2.928 -1.125 0.110 0.00 0.00 C+0 HETATM 40 O UNK 0 -2.050 -2.063 0.765 0.00 0.00 O+0 HETATM 41 C UNK 0 -4.079 -1.875 -0.409 0.00 0.00 C+0 HETATM 42 C UNK 0 -4.630 -2.654 0.878 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.292 -1.260 -0.946 0.00 0.00 C+0 HETATM 44 O UNK 0 -6.214 -2.280 -1.344 0.00 0.00 O+0 HETATM 45 C UNK 0 -5.307 -0.201 -1.963 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.654 -0.596 -3.278 0.00 0.00 C+0 HETATM 47 C UNK 0 -6.811 0.052 -2.303 0.00 0.00 C+0 HETATM 48 O UNK 0 -7.573 0.348 -1.228 0.00 0.00 O+0 HETATM 49 C UNK 0 -7.277 -0.789 -3.399 0.00 0.00 C+0 HETATM 50 C UNK 0 -8.739 -0.631 -3.789 0.00 0.00 C+0 HETATM 51 O UNK 0 -8.869 -1.508 -4.919 0.00 0.00 O+0 HETATM 52 C UNK 0 -9.695 -1.234 -2.786 0.00 0.00 C+0 HETATM 53 C UNK 0 -9.431 -2.737 -2.639 0.00 0.00 C+0 HETATM 54 C UNK 0 -11.104 -1.004 -3.217 0.00 0.00 C+0 HETATM 55 O UNK 0 -11.918 -1.689 -2.249 0.00 0.00 O+0 HETATM 56 C UNK 0 -11.575 0.444 -3.163 0.00 0.00 C+0 HETATM 57 O UNK 0 -10.889 1.319 -3.937 0.00 0.00 O+0 HETATM 58 C UNK 0 -11.682 0.833 -1.740 0.00 0.00 C+0 HETATM 59 C UNK 0 -12.129 2.218 -1.455 0.00 0.00 C+0 HETATM 60 C UNK 0 -12.192 2.392 0.055 0.00 0.00 C+0 HETATM 61 C UNK 0 -13.289 2.742 -2.187 0.00 0.00 C+0 HETATM 62 C UNK 0 -14.609 1.959 -2.012 0.00 0.00 C+0 HETATM 63 C UNK 0 -15.586 2.773 -2.882 0.00 0.00 C+0 HETATM 64 C UNK 0 -14.979 2.002 -0.611 0.00 0.00 C+0 HETATM 65 C UNK 0 -15.355 0.905 0.107 0.00 0.00 C+0 HETATM 66 C UNK 0 -15.354 -0.322 -0.694 0.00 0.00 C+0 HETATM 67 C UNK 0 -15.777 1.132 1.466 0.00 0.00 C+0 HETATM 68 O UNK 0 -15.857 2.479 1.919 0.00 0.00 O+0 HETATM 69 C UNK 0 -16.108 0.258 2.374 0.00 0.00 C+0 HETATM 70 C UNK 0 -16.110 -1.172 2.236 0.00 0.00 C+0 HETATM 71 O UNK 0 -15.399 -1.844 1.515 0.00 0.00 O+0 HETATM 72 C UNK 0 -17.171 -1.676 3.174 0.00 0.00 C+0 HETATM 73 N UNK 0 -16.966 -0.758 4.330 0.00 0.00 N+0 HETATM 74 C UNK 0 -17.086 -1.180 5.689 0.00 0.00 C+0 HETATM 75 C UNK 0 -16.656 0.497 3.727 0.00 0.00 C+0 HETATM 76 O UNK 0 -16.831 1.601 4.277 0.00 0.00 O+0 HETATM 77 C UNK 0 8.582 1.435 0.893 0.00 0.00 C+0 HETATM 78 O UNK 0 8.883 2.801 0.586 0.00 0.00 O+0 HETATM 79 C UNK 0 8.944 0.594 -0.287 0.00 0.00 C+0 HETATM 80 O UNK 0 7.815 0.182 -1.012 0.00 0.00 O+0 HETATM 81 C UNK 0 9.856 -0.556 -0.027 0.00 0.00 C+0 HETATM 82 O UNK 0 9.116 -1.636 0.430 0.00 0.00 O+0 HETATM 83 H UNK 0 17.267 2.566 -3.155 0.00 0.00 H+0 HETATM 84 H UNK 0 18.810 3.229 -2.474 0.00 0.00 H+0 HETATM 85 H UNK 0 18.418 1.425 -2.406 0.00 0.00 H+0 HETATM 86 H UNK 0 16.531 1.831 -0.974 0.00 0.00 H+0 HETATM 87 H UNK 0 16.879 3.615 -0.990 0.00 0.00 H+0 HETATM 88 H UNK 0 17.785 2.721 1.059 0.00 0.00 H+0 HETATM 89 H UNK 0 19.034 3.353 -0.033 0.00 0.00 H+0 HETATM 90 H UNK 0 19.667 1.097 -0.830 0.00 0.00 H+0 HETATM 91 H UNK 0 19.804 1.211 0.925 0.00 0.00 H+0 HETATM 92 H UNK 0 18.774 -0.904 0.240 0.00 0.00 H+0 HETATM 93 H UNK 0 17.435 -0.000 -0.625 0.00 0.00 H+0 HETATM 94 H UNK 0 18.163 -0.011 2.370 0.00 0.00 H+0 HETATM 95 H UNK 0 16.887 1.037 1.704 0.00 0.00 H+0 HETATM 96 H UNK 0 17.098 -2.004 1.569 0.00 0.00 H+0 HETATM 97 H UNK 0 16.088 -1.091 2.769 0.00 0.00 H+0 HETATM 98 H UNK 0 14.802 -2.072 0.851 0.00 0.00 H+0 HETATM 99 H UNK 0 15.809 -1.176 -0.291 0.00 0.00 H+0 HETATM 100 H UNK 0 13.767 0.022 -0.063 0.00 0.00 H+0 HETATM 101 H UNK 0 15.093 0.986 0.721 0.00 0.00 H+0 HETATM 102 H UNK 0 14.500 0.131 2.912 0.00 0.00 H+0 HETATM 103 H UNK 0 13.255 1.130 2.172 0.00 0.00 H+0 HETATM 104 H UNK 0 13.489 -1.930 2.397 0.00 0.00 H+0 HETATM 105 H UNK 0 11.968 0.119 3.651 0.00 0.00 H+0 HETATM 106 H UNK 0 11.276 -2.216 1.479 0.00 0.00 H+0 HETATM 107 H UNK 0 12.326 -1.371 0.287 0.00 0.00 H+0 HETATM 108 H UNK 0 11.608 1.044 -0.112 0.00 0.00 H+0 HETATM 109 H UNK 0 10.022 1.852 2.360 0.00 0.00 H+0 HETATM 110 H UNK 0 7.772 2.162 3.264 0.00 0.00 H+0 HETATM 111 H UNK 0 8.989 1.434 4.305 0.00 0.00 H+0 HETATM 112 H UNK 0 7.114 0.411 4.891 0.00 0.00 H+0 HETATM 113 H UNK 0 8.258 -1.335 4.760 0.00 0.00 H+0 HETATM 114 H UNK 0 5.228 -0.121 3.949 0.00 0.00 H+0 HETATM 115 H UNK 0 5.787 2.025 3.804 0.00 0.00 H+0 HETATM 116 H UNK 0 6.087 -0.345 1.022 0.00 0.00 H+0 HETATM 117 H UNK 0 6.742 -2.297 1.539 0.00 0.00 H+0 HETATM 118 H UNK 0 3.732 0.219 1.852 0.00 0.00 H+0 HETATM 119 H UNK 0 4.156 -2.263 3.171 0.00 0.00 H+0 HETATM 120 H UNK 0 2.748 -2.095 1.041 0.00 0.00 H+0 HETATM 121 H UNK 0 4.380 -3.580 0.295 0.00 0.00 H+0 HETATM 122 H UNK 0 3.788 -2.126 -1.259 0.00 0.00 H+0 HETATM 123 H UNK 0 4.962 -0.909 -0.742 0.00 0.00 H+0 HETATM 124 H UNK 0 3.530 0.200 -2.034 0.00 0.00 H+0 HETATM 125 H UNK 0 2.278 1.032 0.327 0.00 0.00 H+0 HETATM 126 H UNK 0 1.290 -1.334 -0.704 0.00 0.00 H+0 HETATM 127 H UNK 0 1.901 -1.326 -2.389 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.134 -0.295 -2.595 0.00 0.00 H+0 HETATM 129 H UNK 0 0.867 1.994 -3.073 0.00 0.00 H+0 HETATM 130 H UNK 0 0.412 1.944 -0.534 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.882 1.698 -1.739 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.478 1.154 0.531 0.00 0.00 H+0 HETATM 133 H UNK 0 0.014 0.059 1.528 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.714 0.391 -1.380 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.690 -1.065 -1.587 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.254 -0.446 0.947 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.296 -2.098 1.698 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.697 -2.708 -1.042 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.467 -3.249 0.472 0.00 0.00 H+0 HETATM 140 H UNK 0 -3.825 -3.326 1.176 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.915 -1.900 1.612 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.843 -0.798 -0.037 0.00 0.00 H+0 HETATM 143 H UNK 0 -7.037 -2.156 -0.846 0.00 0.00 H+0 HETATM 144 H UNK 0 -4.904 0.751 -1.631 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.577 -0.730 -3.195 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.805 0.291 -3.964 0.00 0.00 H+0 HETATM 147 H UNK 0 -5.115 -1.524 -3.697 0.00 0.00 H+0 HETATM 148 H UNK 0 -6.710 1.143 -2.811 0.00 0.00 H+0 HETATM 149 H UNK 0 -7.103 0.961 -0.641 0.00 0.00 H+0 HETATM 150 H UNK 0 -6.722 -0.479 -4.354 0.00 0.00 H+0 HETATM 151 H UNK 0 -7.063 -1.876 -3.344 0.00 0.00 H+0 HETATM 152 H UNK 0 -8.948 0.386 -3.995 0.00 0.00 H+0 HETATM 153 H UNK 0 -8.966 -0.957 -5.728 0.00 0.00 H+0 HETATM 154 H UNK 0 -9.518 -0.809 -1.781 0.00 0.00 H+0 HETATM 155 H UNK 0 -8.685 -3.045 -3.372 0.00 0.00 H+0 HETATM 156 H UNK 0 -9.119 -2.983 -1.616 0.00 0.00 H+0 HETATM 157 H UNK 0 -10.403 -3.296 -2.785 0.00 0.00 H+0 HETATM 158 H UNK 0 -11.358 -1.452 -4.189 0.00 0.00 H+0 HETATM 159 H UNK 0 -12.259 -2.483 -2.713 0.00 0.00 H+0 HETATM 160 H UNK 0 -12.621 0.363 -3.637 0.00 0.00 H+0 HETATM 161 H UNK 0 -10.541 2.091 -3.462 0.00 0.00 H+0 HETATM 162 H UNK 0 -12.246 0.071 -1.128 0.00 0.00 H+0 HETATM 163 H UNK 0 -10.636 0.754 -1.305 0.00 0.00 H+0 HETATM 164 H UNK 0 -11.254 2.884 -1.755 0.00 0.00 H+0 HETATM 165 H UNK 0 -12.652 3.332 0.372 0.00 0.00 H+0 HETATM 166 H UNK 0 -12.571 1.481 0.530 0.00 0.00 H+0 HETATM 167 H UNK 0 -11.116 2.462 0.403 0.00 0.00 H+0 HETATM 168 H UNK 0 -13.465 3.801 -1.836 0.00 0.00 H+0 HETATM 169 H UNK 0 -13.051 2.848 -3.266 0.00 0.00 H+0 HETATM 170 H UNK 0 -14.529 0.990 -2.466 0.00 0.00 H+0 HETATM 171 H UNK 0 -15.889 3.649 -2.294 0.00 0.00 H+0 HETATM 172 H UNK 0 -15.050 3.165 -3.770 0.00 0.00 H+0 HETATM 173 H UNK 0 -16.410 2.143 -3.249 0.00 0.00 H+0 HETATM 174 H UNK 0 -14.971 2.934 -0.040 0.00 0.00 H+0 HETATM 175 H UNK 0 -14.476 -0.923 -0.663 0.00 0.00 H+0 HETATM 176 H UNK 0 -15.667 -0.097 -1.781 0.00 0.00 H+0 HETATM 177 H UNK 0 -16.270 -0.923 -0.403 0.00 0.00 H+0 HETATM 178 H UNK 0 -16.666 3.003 1.560 0.00 0.00 H+0 HETATM 179 H UNK 0 -18.186 -1.547 2.795 0.00 0.00 H+0 HETATM 180 H UNK 0 -16.882 -2.695 3.463 0.00 0.00 H+0 HETATM 181 H UNK 0 -16.872 -2.267 5.773 0.00 0.00 H+0 HETATM 182 H UNK 0 -18.056 -0.909 6.158 0.00 0.00 H+0 HETATM 183 H UNK 0 -16.291 -0.696 6.319 0.00 0.00 H+0 HETATM 184 H UNK 0 7.479 1.457 0.975 0.00 0.00 H+0 HETATM 185 H UNK 0 8.638 3.284 1.432 0.00 0.00 H+0 HETATM 186 H UNK 0 9.496 1.256 -1.020 0.00 0.00 H+0 HETATM 187 H UNK 0 7.835 -0.763 -1.231 0.00 0.00 H+0 HETATM 188 H UNK 0 10.444 -0.878 -0.885 0.00 0.00 H+0 HETATM 189 H UNK 0 9.569 -2.497 0.412 0.00 0.00 H+0 CONECT 1 2 83 84 85 CONECT 2 1 3 86 87 CONECT 3 2 4 88 89 CONECT 4 3 5 90 91 CONECT 5 4 6 92 93 CONECT 6 5 7 94 95 CONECT 7 6 8 96 97 CONECT 8 7 9 98 99 CONECT 9 8 10 100 101 CONECT 10 9 11 102 103 CONECT 11 10 12 13 104 CONECT 12 11 105 CONECT 13 11 14 106 107 CONECT 14 13 15 16 81 CONECT 15 14 108 CONECT 16 14 17 CONECT 17 16 18 77 109 CONECT 18 17 19 110 111 CONECT 19 18 20 21 112 CONECT 20 19 113 CONECT 21 19 22 23 114 CONECT 22 21 115 CONECT 23 21 24 25 116 CONECT 24 23 117 CONECT 25 23 26 27 118 CONECT 26 25 119 CONECT 27 25 28 29 120 CONECT 28 27 121 CONECT 29 27 30 122 123 CONECT 30 29 31 32 124 CONECT 31 30 125 CONECT 32 30 33 126 127 CONECT 33 32 34 35 128 CONECT 34 33 129 CONECT 35 33 36 130 131 CONECT 36 35 37 38 132 CONECT 37 36 133 CONECT 38 36 39 134 135 CONECT 39 38 40 41 136 CONECT 40 39 137 CONECT 41 39 42 43 138 CONECT 42 41 139 140 141 CONECT 43 41 44 45 142 CONECT 44 43 143 CONECT 45 43 46 47 144 CONECT 46 45 145 146 147 CONECT 47 45 48 49 148 CONECT 48 47 149 CONECT 49 47 50 150 151 CONECT 50 49 51 52 152 CONECT 51 50 153 CONECT 52 50 53 54 154 CONECT 53 52 155 156 157 CONECT 54 52 55 56 158 CONECT 55 54 159 CONECT 56 54 57 58 160 CONECT 57 56 161 CONECT 58 56 59 162 163 CONECT 59 58 60 61 164 CONECT 60 59 165 166 167 CONECT 61 59 62 168 169 CONECT 62 61 63 64 170 CONECT 63 62 171 172 173 CONECT 64 62 65 174 CONECT 65 64 66 67 CONECT 66 65 175 176 177 CONECT 67 65 68 69 CONECT 68 67 178 CONECT 69 67 70 75 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 73 179 180 CONECT 73 72 74 75 CONECT 74 73 181 182 183 CONECT 75 73 76 69 CONECT 76 75 CONECT 77 17 78 79 184 CONECT 78 77 185 CONECT 79 77 80 81 186 CONECT 80 79 187 CONECT 81 79 82 14 188 CONECT 82 81 189 CONECT 83 1 CONECT 84 1 CONECT 85 1 CONECT 86 2 CONECT 87 2 CONECT 88 3 CONECT 89 3 CONECT 90 4 CONECT 91 4 CONECT 92 5 CONECT 93 5 CONECT 94 6 CONECT 95 6 CONECT 96 7 CONECT 97 7 CONECT 98 8 CONECT 99 8 CONECT 100 9 CONECT 101 9 CONECT 102 10 CONECT 103 10 CONECT 104 11 CONECT 105 12 CONECT 106 13 CONECT 107 13 CONECT 108 15 CONECT 109 17 CONECT 110 18 CONECT 111 18 CONECT 112 19 CONECT 113 20 CONECT 114 21 CONECT 115 22 CONECT 116 23 CONECT 117 24 CONECT 118 25 CONECT 119 26 CONECT 120 27 CONECT 121 28 CONECT 122 29 CONECT 123 29 CONECT 124 30 CONECT 125 31 CONECT 126 32 CONECT 127 32 CONECT 128 33 CONECT 129 34 CONECT 130 35 CONECT 131 35 CONECT 132 36 CONECT 133 37 CONECT 134 38 CONECT 135 38 CONECT 136 39 CONECT 137 40 CONECT 138 41 CONECT 139 42 CONECT 140 42 CONECT 141 42 CONECT 142 43 CONECT 143 44 CONECT 144 45 CONECT 145 46 CONECT 146 46 CONECT 147 46 CONECT 148 47 CONECT 149 48 CONECT 150 49 CONECT 151 49 CONECT 152 50 CONECT 153 51 CONECT 154 52 CONECT 155 53 CONECT 156 53 CONECT 157 53 CONECT 158 54 CONECT 159 55 CONECT 160 56 CONECT 161 57 CONECT 162 58 CONECT 163 58 CONECT 164 59 CONECT 165 60 CONECT 166 60 CONECT 167 60 CONECT 168 61 CONECT 169 61 CONECT 170 62 CONECT 171 63 CONECT 172 63 CONECT 173 63 CONECT 174 64 CONECT 175 66 CONECT 176 66 CONECT 177 66 CONECT 178 68 CONECT 179 72 CONECT 180 72 CONECT 181 74 CONECT 182 74 CONECT 183 74 CONECT 184 77 CONECT 185 78 CONECT 186 79 CONECT 187 80 CONECT 188 81 CONECT 189 82 MASTER 0 0 0 0 0 0 0 0 189 0 380 0 END SMILES for NP0003607 (Blasticidin A)[H]O\C(\C(=C(/[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])[C@@]1([H])O[C@@](O[H])(C([H])([H])[C@]([H])(O[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])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H])\C([H])([H])[H])=C1/C(=O)N(C([H])([H])[H])C([H])([H])C1=O INCHI for NP0003607 (Blasticidin A)InChI=1S/C58H107NO23/c1-9-10-11-12-13-14-15-16-17-35(60)27-58(81)56(79)55(78)53(76)46(82-58)26-44(69)52(75)54(77)51(74)43(68)24-38(63)22-36(61)21-37(62)23-39(64)32(5)49(72)33(6)40(65)25-41(66)34(7)50(73)42(67)20-30(3)18-29(2)19-31(4)48(71)47-45(70)28-59(8)57(47)80/h19,29-30,32-44,46,49-56,60-69,71-79,81H,9-18,20-28H2,1-8H3/b31-19+,48-47-/t29-,30+,32+,33-,34-,35+,36+,37-,38+,39-,40+,41+,42+,43+,44-,46+,49-,50+,51+,52+,53+,54-,55-,56-,58-/m0/s1 3D Structure for NP0003607 (Blasticidin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C58H107NO23 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1186.4780 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1185.72339 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3Z)-1-methyl-3-[(2E,4S,6R,8R,9R,10S,11R,14S,15S,16R,17S,19S,21R,23R,25R,26R,27S,28R)-1,8,9,11,13,15,17,19,21,23,25,26,27,28,29-pentadecahydroxy-2,4,6,10,14,16-hexamethyl-30-[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxy-6-[(2R)-2-hydroxydodecyl]oxan-2-yl]triacont-2-en-1-ylidene]pyrrolidine-2,4-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3Z)-1-methyl-3-[(2E,4S,6R,8R,9R,10S,11R,14S,15S,16R,17S,19S,21R,23R,25R,26R,27S,28R)-1,8,9,11,13,15,17,19,21,23,25,26,27,28,29-pentadecahydroxy-2,4,6,10,14,16-hexamethyl-30-[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxy-6-[(2R)-2-hydroxydodecyl]oxan-2-yl]triacont-2-en-1-ylidene]pyrrolidine-2,4-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCC[C@@H](O)C[C@]1(O)O[C@H](CC(O)C(O)C(O)C(O)C(O)CC(O)CC(O)CC(O)CC(O)C(C)C(O)C(C)C(O)CC(O)C(C)C(O)C(O)C[C@H](C)C[C@H](C)\C=C(/C)\C(\O)=C2/C(=O)CN(C)C2=O)[C@@H](O)[C@H](O)[C@@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C58H107NO23/c1-9-10-11-12-13-14-15-16-17-35(60)27-58(81)56(79)55(78)53(76)46(82-58)26-44(69)52(75)54(77)51(74)43(68)24-38(63)22-36(61)21-37(62)23-39(64)32(5)49(72)33(6)40(65)25-41(66)34(7)50(73)42(67)20-30(3)18-29(2)19-31(4)48(71)47-45(70)28-59(8)57(47)80/h19,29-30,32-44,46,49-56,60-69,71-79,81H,9-18,20-28H2,1-8H3/b31-19+,48-47-/t29-,30+,32?,33?,34?,35+,36?,37?,38?,39?,40?,41?,42?,43?,44?,46+,49?,50?,51?,52?,53+,54?,55-,56-,58-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VVBSMETZVCGSHB-YOYVLXAYSA-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 diterpenoids. These are terpene compounds formed by four isoprene units. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Diterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Diterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic 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 | NPA011311 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445199 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139586235 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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