Showing NP-Card for Bk-1097 (NP0008973)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 06:26:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:01:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0008973 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Bk-1097 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Bk-1097 is found in Burkholderia. Bk-1097 was first documented in 2010 (PMID: 20085289). Based on a literature review very few articles have been published on (2S)-2-hydroxy-2-[(3S,6S,9S,15R,21R)-2,5,8,11,14,17,20,23-octahydroxy-18-[hydroxy(4-hydroxyphenyl)methyl]-9,15-bis[(C-hydroxycarbonimidoyl)methyl]-6,21-bis(hydroxymethyl)-25-(2,3,4-trihydroxypentadecyl)-1,4,7,10,13,16,19,22-octaazacyclopentacosa-1,4,7,10,13,16,19,22-octaen-3-yl]ethanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0008973 (Bk-1097)
Mrv1652307012120303D
152153 0 0 0 0 999 V2000
13.1493 3.7283 -1.7712 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4145 3.5287 -0.4736 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0131 2.9713 -0.6759 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0566 1.6315 -1.3565 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8534 0.6388 -0.5424 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3138 0.4255 0.8463 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8644 -0.1174 0.6998 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3650 -0.3196 2.0865 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0777 -0.9818 2.3365 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8648 -0.4189 1.7127 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8140 -0.5767 0.2477 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5080 0.0196 -0.3306 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6451 -0.1975 -1.7250 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3802 -0.8539 0.1696 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7288 -2.1778 -0.0478 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0866 -0.5288 -0.6284 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8567 0.8357 -0.3506 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9515 -1.2895 -0.0418 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6478 -1.0725 -0.7690 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3261 0.4125 -0.6809 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0782 0.7276 -0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7745 -0.1204 -1.5666 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6572 1.9081 -0.4514 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2718 2.4992 0.8068 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8520 1.6273 1.8999 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5269 2.1407 3.1508 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7407 3.8983 0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8312 4.7503 1.1984 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9859 4.4325 0.5260 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2807 4.0966 1.0644 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8041 5.2139 1.9604 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8808 5.3768 2.9965 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0680 6.4677 1.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3537 6.8062 0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2533 3.9233 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0777 4.7092 -1.0524 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2927 2.9559 -0.0593 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1711 1.5992 0.3843 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5089 0.6638 -0.7640 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8650 0.8029 -1.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8583 1.6528 -0.7496 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2055 0.1263 -2.3006 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0615 1.3534 1.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3818 2.3741 2.2837 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5908 0.1293 1.9576 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9016 -1.1212 2.1633 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6796 -2.2717 1.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7643 -2.5497 2.2528 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3211 -3.0364 0.5153 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0956 -3.7473 0.2781 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1844 -5.1274 0.8893 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2980 -5.8961 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3068 -7.3363 0.2999 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.3063 -5.3564 -0.2902 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9242 -3.9132 -1.2092 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6169 -3.1421 -1.9648 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0931 -4.8251 -1.8537 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6722 -5.0662 -1.5576 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.1193 -7.4299 -1.3616 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4206 -3.1506 -2.9205 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5811 -4.2556 -1.0734 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7967 -4.7034 -1.4247 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5345 -3.8349 -2.2013 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9055 -6.0440 -2.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5443 -3.2225 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6631 -3.7024 1.1788 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4075 -1.8420 -0.1383 N 0 0 0 0 0 0 0 0 0 0 0 0
12.4362 3.6958 -2.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6046 4.7366 -1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9767 2.9898 -1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3650 4.4959 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0365 2.8423 0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4693 2.9099 0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4582 3.6757 -1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6241 1.7716 -2.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0601 1.2715 -1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.8756 -0.3585 1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3314 1.3355 1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8240 -0.9943 0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3356 0.7772 0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1506 -0.9692 2.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4220 0.7006 2.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9123 -1.0842 3.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1545 -2.0669 1.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9501 -0.8476 2.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8075 0.6880 1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6317 -0.1875 -0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7051 -1.6879 -0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3878 1.0719 -0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3014 -1.0840 -1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2229 -0.7124 1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2070 -2.5549 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3124 -0.7337 -1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5266 1.3968 -0.8647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7739 -0.9833 1.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2644 -2.3741 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7513 -1.2828 -1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9031 0.9759 -1.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6179 0.7607 0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3929 2.3958 -1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1578 2.5196 0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2474 0.6662 1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8770 1.3221 1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2465 3.0788 3.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0302 5.2147 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3258 3.1913 1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7589 4.8976 2.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6202 6.3002 3.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1732 6.1561 1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.2141 3.2867 -0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1165 1.4482 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4127 -0.4119 -0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7427 0.8077 -1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3401 2.3519 -1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1691 1.6562 0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6423 0.0861 2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8648 -1.0867 1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8289 -1.2651 3.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0573 -3.0932 -0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2253 -3.2131 0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2606 -5.7154 0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4930 -5.0011 1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1769 -7.8150 -0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4227 -7.8719 1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5008 -5.4157 -2.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4460 -5.0388 -0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2792 -6.6964 -2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.1803 -7.2048 -3.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
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72 74 2 0 0 0 0
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75 76 2 0 0 0 0
75 77 1 0 0 0 0
77 19 1 0 0 0 0
39 33 1 0 0 0 0
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M END
3D MOL for NP0008973 (Bk-1097)
RDKit 3D
152153 0 0 0 0 0 0 0 0999 V2000
13.1493 3.7283 -1.7712 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4145 3.5287 -0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0131 2.9713 -0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0566 1.6315 -1.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8534 0.6388 -0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3138 0.4255 0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8644 -0.1174 0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3650 -0.3196 2.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0777 -0.9818 2.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8648 -0.4189 1.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8140 -0.5767 0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5080 0.0196 -0.3306 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6451 -0.1975 -1.7250 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3802 -0.8539 0.1696 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7288 -2.1778 -0.0478 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0866 -0.5288 -0.6284 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8567 0.8357 -0.3506 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9515 -1.2895 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6478 -1.0725 -0.7690 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3261 0.4125 -0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0782 0.7276 -0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7745 -0.1204 -1.5666 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6572 1.9081 -0.4514 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2718 2.4992 0.8068 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8520 1.6273 1.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5269 2.1407 3.1508 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7407 3.8983 0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2807 4.0966 1.0644 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8041 5.2139 1.9604 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8808 5.3768 2.9965 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.3537 6.8062 0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.9016 -1.1212 2.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
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77152 1 0
M END
3D SDF for NP0008973 (Bk-1097)
Mrv1652307012120303D
152153 0 0 0 0 999 V2000
13.1493 3.7283 -1.7712 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4145 3.5287 -0.4736 C 0 0 2 0 0 0 0 0 0 0 0 0
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11.8534 0.6388 -0.5424 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3138 0.4255 0.8463 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8644 -0.1174 0.6998 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3650 -0.3196 2.0865 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0777 -0.9818 2.3365 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8648 -0.4189 1.7127 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8140 -0.5767 0.2477 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5080 0.0196 -0.3306 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.0866 -0.5288 -0.6284 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.9515 -1.2895 -0.0418 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.5345 -3.8349 -2.2013 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9055 -6.0440 -2.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6000 -6.3546 -3.1917 N 0 0 0 0 0 0 0 0 0 0 0 0
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11.3314 1.3355 1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.4220 0.7006 2.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.9501 -0.8476 2.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8075 0.6880 1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6317 -0.1875 -0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7051 -1.6879 -0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3878 1.0719 -0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.2229 -0.7124 1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7739 -0.9833 1.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
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16 17 1 0 0 0 0
16 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 2 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
25 26 1 0 0 0 0
24 27 1 0 0 0 0
27 28 2 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
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
38 39 2 0 0 0 0
30 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 2 0 0 0 0
43 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 2 0 0 0 0
55 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
63 66 1 0 0 0 0
66 67 2 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 2 0 0 0 0
69 75 1 0 0 0 0
75 76 2 0 0 0 0
75 77 1 0 0 0 0
77 19 1 0 0 0 0
39 33 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
2 81 1 0 0 0 0
2 82 1 0 0 0 0
3 83 1 0 0 0 0
3 84 1 0 0 0 0
4 85 1 0 0 0 0
4 86 1 0 0 0 0
5 87 1 0 0 0 0
5 88 1 0 0 0 0
6 89 1 0 0 0 0
6 90 1 0 0 0 0
7 91 1 0 0 0 0
7 92 1 0 0 0 0
8 93 1 0 0 0 0
8 94 1 0 0 0 0
9 95 1 0 0 0 0
9 96 1 0 0 0 0
10 97 1 0 0 0 0
10 98 1 0 0 0 0
11 99 1 0 0 0 0
11100 1 0 0 0 0
12101 1 6 0 0 0
13102 1 0 0 0 0
14103 1 1 0 0 0
15104 1 0 0 0 0
16105 1 6 0 0 0
17106 1 0 0 0 0
18107 1 0 0 0 0
18108 1 0 0 0 0
19109 1 6 0 0 0
20110 1 0 0 0 0
20111 1 0 0 0 0
23112 1 0 0 0 0
24113 1 1 0 0 0
25114 1 0 0 0 0
25115 1 0 0 0 0
26116 1 0 0 0 0
29117 1 0 0 0 0
30118 1 1 0 0 0
31119 1 1 0 0 0
32120 1 0 0 0 0
34121 1 0 0 0 0
35122 1 0 0 0 0
37123 1 0 0 0 0
38124 1 0 0 0 0
39125 1 0 0 0 0
42126 1 0 0 0 0
43127 1 1 0 0 0
44128 1 0 0 0 0
44129 1 0 0 0 0
46130 1 0 0 0 0
46131 1 0 0 0 0
50132 1 0 0 0 0
51133 1 0 0 0 0
51134 1 0 0 0 0
54135 1 0 0 0 0
55136 1 1 0 0 0
56137 1 0 0 0 0
56138 1 0 0 0 0
58139 1 0 0 0 0
58140 1 0 0 0 0
62141 1 0 0 0 0
63142 1 1 0 0 0
64143 1 0 0 0 0
64144 1 0 0 0 0
65145 1 0 0 0 0
68146 1 0 0 0 0
69147 1 1 0 0 0
70148 1 1 0 0 0
71149 1 0 0 0 0
73150 1 0 0 0 0
73151 1 0 0 0 0
77152 1 0 0 0 0
M END
> <DATABASE_ID>
NP0008973
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@]([H])(O[H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])C(=O)N([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])O[H])[C@]([H])(O[H])C(=O)N([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[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])C([H])([H])[H])C([H])([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C47H75N11O19/c1-2-3-4-5-6-7-8-9-10-11-30(62)39(69)31(63)16-24-17-34(66)54-28(21-59)44(74)57-36(38(68)23-12-14-25(61)15-13-23)47(77)55-26(18-32(48)64)42(72)51-20-35(67)53-27(19-33(49)65)43(73)56-29(22-60)45(75)58-37(46(76)52-24)40(70)41(50)71/h12-15,24,26-31,36-40,59-63,68-70H,2-11,16-22H2,1H3,(H2,48,64)(H2,49,65)(H2,50,71)(H,51,72)(H,52,76)(H,53,67)(H,54,66)(H,55,77)(H,56,73)(H,57,74)(H,58,75)/t24-,26-,27+,28-,29+,30-,31-,36+,37+,38+,39+,40+/m1/s1
> <INCHI_KEY>
HNWUONUNQVXJAB-YMKCGPMBSA-N
> <FORMULA>
C47H75N11O19
> <MOLECULAR_WEIGHT>
1098.175
> <EXACT_MASS>
1097.524069239
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
152
> <JCHEM_AVERAGE_POLARIZABILITY>
111.75779150633767
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-[(3S,6S,9S,15R,18S,21R,25R)-9,15-bis(carbamoylmethyl)-18-[(S)-hydroxy(4-hydroxyphenyl)methyl]-6,21-bis(hydroxymethyl)-2,5,8,11,14,17,20,23-octaoxo-25-[(2R,3S,4R)-2,3,4-trihydroxypentadecyl]-1,4,7,10,13,16,19,22-octaazacyclopentacosan-3-yl]-2-hydroxyacetamide
> <ALOGPS_LOGP>
-1.44
> <JCHEM_LOGP>
-8.804974475333335
> <ALOGPS_LOGS>
-3.51
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.954804246547276
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.454429331258718
> <JCHEM_PKA_STRONGEST_BASIC>
-5.95944168734619
> <JCHEM_POLAR_SURFACE_AREA>
523.9099999999999
> <JCHEM_REFRACTIVITY>
263.00130000000024
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.36e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(3S,6S,9S,15R,18S,21R,25R)-9,15-bis(carbamoylmethyl)-18-[(S)-hydroxy(4-hydroxyphenyl)methyl]-6,21-bis(hydroxymethyl)-2,5,8,11,14,17,20,23-octaoxo-25-[(2R,3S,4R)-2,3,4-trihydroxypentadecyl]-1,4,7,10,13,16,19,22-octaazacyclopentacosan-3-yl]-2-hydroxyacetamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0008973 (Bk-1097)
RDKit 3D
152153 0 0 0 0 0 0 0 0999 V2000
13.1493 3.7283 -1.7712 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4145 3.5287 -0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0131 2.9713 -0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0566 1.6315 -1.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8534 0.6388 -0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3138 0.4255 0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8644 -0.1174 0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3650 -0.3196 2.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0777 -0.9818 2.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8648 -0.4189 1.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8140 -0.5767 0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5080 0.0196 -0.3306 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6451 -0.1975 -1.7250 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3802 -0.8539 0.1696 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7288 -2.1778 -0.0478 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0866 -0.5288 -0.6284 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8567 0.8357 -0.3506 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9515 -1.2895 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6478 -1.0725 -0.7690 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3261 0.4125 -0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0782 0.7276 -0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7745 -0.1204 -1.5666 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6572 1.9081 -0.4514 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2718 2.4992 0.8068 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8520 1.6273 1.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5269 2.1407 3.1508 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7407 3.8983 0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8312 4.7503 1.1984 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9859 4.4325 0.5260 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2807 4.0966 1.0644 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8041 5.2139 1.9604 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8808 5.3768 2.9965 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0680 6.4677 1.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3537 6.8062 0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6071 7.9912 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5543 8.8360 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7871 10.0146 -0.7341 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2856 8.4878 0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0067 7.3097 0.9723 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2533 3.9233 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0777 4.7092 -1.0524 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2927 2.9559 -0.0593 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1711 1.5992 0.3843 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5089 0.6638 -0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8650 0.8029 -1.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8583 1.6528 -0.7496 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2055 0.1263 -2.3006 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0615 1.3534 1.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3818 2.3741 2.2837 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5908 0.1293 1.9576 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9016 -1.1212 2.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6796 -2.2717 1.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7643 -2.5497 2.2528 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3211 -3.0364 0.5153 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0956 -3.7473 0.2781 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1844 -5.1274 0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2980 -5.8961 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3068 -7.3363 0.2999 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.3063 -5.3564 -0.2902 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9242 -3.9132 -1.2092 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6169 -3.1421 -1.9648 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0931 -4.8251 -1.8537 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6722 -5.0662 -1.5576 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3510 -6.4820 -2.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1193 -7.4299 -1.3616 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8437 -4.0595 -2.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4206 -3.1506 -2.9205 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4401 -3.9697 -2.1938 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5811 -4.2556 -1.0734 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7967 -4.7034 -1.4247 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5345 -3.8349 -2.2013 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9055 -6.0440 -2.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6000 -6.3546 -3.1917 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3292 -6.9869 -1.4193 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5443 -3.2225 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6631 -3.7024 1.1788 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4075 -1.8420 -0.1383 N 0 0 0 0 0 0 0 0 0 0 0 0
12.4362 3.6958 -2.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6046 4.7366 -1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9767 2.9898 -1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3650 4.4959 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0365 2.8423 0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4693 2.9099 0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4582 3.6757 -1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6241 1.7716 -2.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0601 1.2715 -1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7651 -0.3512 -1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9282 0.8923 -0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8756 -0.3585 1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3314 1.3355 1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8240 -0.9943 0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3356 0.7772 0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1506 -0.9692 2.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4220 0.7006 2.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9123 -1.0842 3.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1545 -2.0669 1.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9501 -0.8476 2.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8075 0.6880 1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6317 -0.1875 -0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7051 -1.6879 -0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3878 1.0719 -0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3014 -1.0840 -1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2229 -0.7124 1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2070 -2.5549 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3124 -0.7337 -1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5266 1.3968 -0.8647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7739 -0.9833 1.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2644 -2.3741 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7513 -1.2828 -1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9031 0.9759 -1.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6179 0.7607 0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3929 2.3958 -1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1578 2.5196 0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2474 0.6662 1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8770 1.3221 1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2465 3.0788 3.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0302 5.2147 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3258 3.1913 1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7589 4.8976 2.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6202 6.3002 3.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1732 6.1561 1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5911 8.3021 -0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9843 10.8428 -0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4820 9.1684 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9730 7.0819 1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2141 3.2867 -0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1165 1.4482 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4127 -0.4119 -0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7427 0.8077 -1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3401 2.3519 -1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1691 1.6562 0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6423 0.0861 2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8648 -1.0867 1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8289 -1.2651 3.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0573 -3.0932 -0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2253 -3.2131 0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2606 -5.7154 0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4930 -5.0011 1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1769 -7.8150 -0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4227 -7.8719 1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4460 -5.0388 -0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2792 -6.6964 -2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0691 -5.2082 -0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3615 -4.7412 -0.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5148 -3.8459 -1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5369 -5.7264 -4.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1803 -7.2048 -3.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1859 -1.2600 0.3109 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 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
14 16 1 0
16 17 1 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
24 27 1 0
27 28 2 0
27 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
31 33 1 0
33 34 2 0
34 35 1 0
35 36 2 0
36 37 1 0
36 38 1 0
38 39 2 0
30 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
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45 47 2 0
43 48 1 0
48 49 2 0
48 50 1 0
50 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
57 59 2 0
55 60 1 0
60 61 2 0
60 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
63 66 1 0
66 67 2 0
66 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
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72 73 1 0
72 74 2 0
69 75 1 0
75 76 2 0
75 77 1 0
77 19 1 0
39 33 1 0
1 78 1 0
1 79 1 0
1 80 1 0
2 81 1 0
2 82 1 0
3 83 1 0
3 84 1 0
4 85 1 0
4 86 1 0
5 87 1 0
5 88 1 0
6 89 1 0
6 90 1 0
7 91 1 0
7 92 1 0
8 93 1 0
8 94 1 0
9 95 1 0
9 96 1 0
10 97 1 0
10 98 1 0
11 99 1 0
11100 1 0
12101 1 6
13102 1 0
14103 1 1
15104 1 0
16105 1 6
17106 1 0
18107 1 0
18108 1 0
19109 1 6
20110 1 0
20111 1 0
23112 1 0
24113 1 1
25114 1 0
25115 1 0
26116 1 0
29117 1 0
30118 1 1
31119 1 1
32120 1 0
34121 1 0
35122 1 0
37123 1 0
38124 1 0
39125 1 0
42126 1 0
43127 1 1
44128 1 0
44129 1 0
46130 1 0
46131 1 0
50132 1 0
51133 1 0
51134 1 0
54135 1 0
55136 1 1
56137 1 0
56138 1 0
58139 1 0
58140 1 0
62141 1 0
63142 1 1
64143 1 0
64144 1 0
65145 1 0
68146 1 0
69147 1 1
70148 1 1
71149 1 0
73150 1 0
73151 1 0
77152 1 0
M END
PDB for NP0008973 (Bk-1097)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 13.149 3.728 -1.771 0.00 0.00 C+0 HETATM 2 C UNK 0 12.415 3.529 -0.474 0.00 0.00 C+0 HETATM 3 C UNK 0 11.013 2.971 -0.676 0.00 0.00 C+0 HETATM 4 C UNK 0 11.057 1.632 -1.357 0.00 0.00 C+0 HETATM 5 C UNK 0 11.853 0.639 -0.542 0.00 0.00 C+0 HETATM 6 C UNK 0 11.314 0.426 0.846 0.00 0.00 C+0 HETATM 7 C UNK 0 9.864 -0.117 0.700 0.00 0.00 C+0 HETATM 8 C UNK 0 9.365 -0.320 2.087 0.00 0.00 C+0 HETATM 9 C UNK 0 8.078 -0.982 2.337 0.00 0.00 C+0 HETATM 10 C UNK 0 6.865 -0.419 1.713 0.00 0.00 C+0 HETATM 11 C UNK 0 6.814 -0.577 0.248 0.00 0.00 C+0 HETATM 12 C UNK 0 5.508 0.020 -0.331 0.00 0.00 C+0 HETATM 13 O UNK 0 5.645 -0.198 -1.725 0.00 0.00 O+0 HETATM 14 C UNK 0 4.380 -0.854 0.170 0.00 0.00 C+0 HETATM 15 O UNK 0 4.729 -2.178 -0.048 0.00 0.00 O+0 HETATM 16 C UNK 0 3.087 -0.529 -0.628 0.00 0.00 C+0 HETATM 17 O UNK 0 2.857 0.836 -0.351 0.00 0.00 O+0 HETATM 18 C UNK 0 1.952 -1.290 -0.042 0.00 0.00 C+0 HETATM 19 C UNK 0 0.648 -1.073 -0.769 0.00 0.00 C+0 HETATM 20 C UNK 0 0.326 0.413 -0.681 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.078 0.728 -0.915 0.00 0.00 C+0 HETATM 22 O UNK 0 -1.775 -0.120 -1.567 0.00 0.00 O+0 HETATM 23 N UNK 0 -1.657 1.908 -0.451 0.00 0.00 N+0 HETATM 24 C UNK 0 -1.272 2.499 0.807 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.852 1.627 1.900 0.00 0.00 C+0 HETATM 26 O UNK 0 -1.527 2.141 3.151 0.00 0.00 O+0 HETATM 27 C UNK 0 -1.741 3.898 0.831 0.00 0.00 C+0 HETATM 28 O UNK 0 -0.831 4.750 1.198 0.00 0.00 O+0 HETATM 29 N UNK 0 -2.986 4.433 0.526 0.00 0.00 N+0 HETATM 30 C UNK 0 -4.281 4.097 1.064 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.804 5.214 1.960 0.00 0.00 C+0 HETATM 32 O UNK 0 -3.881 5.377 2.997 0.00 0.00 O+0 HETATM 33 C UNK 0 -5.068 6.468 1.251 0.00 0.00 C+0 HETATM 34 C UNK 0 -6.354 6.806 0.872 0.00 0.00 C+0 HETATM 35 C UNK 0 -6.607 7.991 0.205 0.00 0.00 C+0 HETATM 36 C UNK 0 -5.554 8.836 -0.077 0.00 0.00 C+0 HETATM 37 O UNK 0 -5.787 10.015 -0.734 0.00 0.00 O+0 HETATM 38 C UNK 0 -4.286 8.488 0.307 0.00 0.00 C+0 HETATM 39 C UNK 0 -4.007 7.310 0.972 0.00 0.00 C+0 HETATM 40 C UNK 0 -5.253 3.923 -0.073 0.00 0.00 C+0 HETATM 41 O UNK 0 -5.078 4.709 -1.052 0.00 0.00 O+0 HETATM 42 N UNK 0 -6.293 2.956 -0.059 0.00 0.00 N+0 HETATM 43 C UNK 0 -6.171 1.599 0.384 0.00 0.00 C+0 HETATM 44 C UNK 0 -6.509 0.664 -0.764 0.00 0.00 C+0 HETATM 45 C UNK 0 -7.865 0.803 -1.288 0.00 0.00 C+0 HETATM 46 N UNK 0 -8.858 1.653 -0.750 0.00 0.00 N+0 HETATM 47 O UNK 0 -8.206 0.126 -2.301 0.00 0.00 O+0 HETATM 48 C UNK 0 -7.061 1.353 1.556 0.00 0.00 C+0 HETATM 49 O UNK 0 -7.382 2.374 2.284 0.00 0.00 O+0 HETATM 50 N UNK 0 -7.591 0.129 1.958 0.00 0.00 N+0 HETATM 51 C UNK 0 -6.902 -1.121 2.163 0.00 0.00 C+0 HETATM 52 C UNK 0 -7.680 -2.272 1.622 0.00 0.00 C+0 HETATM 53 O UNK 0 -8.764 -2.550 2.253 0.00 0.00 O+0 HETATM 54 N UNK 0 -7.321 -3.036 0.515 0.00 0.00 N+0 HETATM 55 C UNK 0 -6.096 -3.747 0.278 0.00 0.00 C+0 HETATM 56 C UNK 0 -6.184 -5.127 0.889 0.00 0.00 C+0 HETATM 57 C UNK 0 -7.298 -5.896 0.285 0.00 0.00 C+0 HETATM 58 N UNK 0 -7.307 -7.336 0.300 0.00 0.00 N+0 HETATM 59 O UNK 0 -8.306 -5.356 -0.290 0.00 0.00 O+0 HETATM 60 C UNK 0 -5.924 -3.913 -1.209 0.00 0.00 C+0 HETATM 61 O UNK 0 -6.617 -3.142 -1.965 0.00 0.00 O+0 HETATM 62 N UNK 0 -5.093 -4.825 -1.854 0.00 0.00 N+0 HETATM 63 C UNK 0 -3.672 -5.066 -1.558 0.00 0.00 C+0 HETATM 64 C UNK 0 -3.351 -6.482 -2.030 0.00 0.00 C+0 HETATM 65 O UNK 0 -4.119 -7.430 -1.362 0.00 0.00 O+0 HETATM 66 C UNK 0 -2.844 -4.059 -2.225 0.00 0.00 C+0 HETATM 67 O UNK 0 -3.421 -3.151 -2.921 0.00 0.00 O+0 HETATM 68 N UNK 0 -1.440 -3.970 -2.194 0.00 0.00 N+0 HETATM 69 C UNK 0 -0.581 -4.256 -1.073 0.00 0.00 C+0 HETATM 70 C UNK 0 0.797 -4.703 -1.425 0.00 0.00 C+0 HETATM 71 O UNK 0 1.535 -3.835 -2.201 0.00 0.00 O+0 HETATM 72 C UNK 0 0.906 -6.044 -2.015 0.00 0.00 C+0 HETATM 73 N UNK 0 1.600 -6.355 -3.192 0.00 0.00 N+0 HETATM 74 O UNK 0 0.329 -6.987 -1.419 0.00 0.00 O+0 HETATM 75 C UNK 0 -0.544 -3.223 -0.029 0.00 0.00 C+0 HETATM 76 O UNK 0 -0.663 -3.702 1.179 0.00 0.00 O+0 HETATM 77 N UNK 0 -0.408 -1.842 -0.138 0.00 0.00 N+0 HETATM 78 H UNK 0 12.436 3.696 -2.636 0.00 0.00 H+0 HETATM 79 H UNK 0 13.605 4.737 -1.795 0.00 0.00 H+0 HETATM 80 H UNK 0 13.977 2.990 -1.921 0.00 0.00 H+0 HETATM 81 H UNK 0 12.365 4.496 0.047 0.00 0.00 H+0 HETATM 82 H UNK 0 13.037 2.842 0.150 0.00 0.00 H+0 HETATM 83 H UNK 0 10.469 2.910 0.297 0.00 0.00 H+0 HETATM 84 H UNK 0 10.458 3.676 -1.307 0.00 0.00 H+0 HETATM 85 H UNK 0 11.624 1.772 -2.310 0.00 0.00 H+0 HETATM 86 H UNK 0 10.060 1.272 -1.584 0.00 0.00 H+0 HETATM 87 H UNK 0 11.765 -0.351 -1.057 0.00 0.00 H+0 HETATM 88 H UNK 0 12.928 0.892 -0.531 0.00 0.00 H+0 HETATM 89 H UNK 0 11.876 -0.359 1.369 0.00 0.00 H+0 HETATM 90 H UNK 0 11.331 1.335 1.450 0.00 0.00 H+0 HETATM 91 H UNK 0 9.824 -0.994 0.082 0.00 0.00 H+0 HETATM 92 H UNK 0 9.336 0.777 0.216 0.00 0.00 H+0 HETATM 93 H UNK 0 10.151 -0.969 2.611 0.00 0.00 H+0 HETATM 94 H UNK 0 9.422 0.701 2.580 0.00 0.00 H+0 HETATM 95 H UNK 0 7.912 -1.084 3.469 0.00 0.00 H+0 HETATM 96 H UNK 0 8.155 -2.067 1.999 0.00 0.00 H+0 HETATM 97 H UNK 0 5.950 -0.848 2.212 0.00 0.00 H+0 HETATM 98 H UNK 0 6.808 0.688 1.936 0.00 0.00 H+0 HETATM 99 H UNK 0 7.632 -0.188 -0.345 0.00 0.00 H+0 HETATM 100 H UNK 0 6.705 -1.688 -0.034 0.00 0.00 H+0 HETATM 101 H UNK 0 5.388 1.072 -0.082 0.00 0.00 H+0 HETATM 102 H UNK 0 5.301 -1.084 -1.910 0.00 0.00 H+0 HETATM 103 H UNK 0 4.223 -0.712 1.247 0.00 0.00 H+0 HETATM 104 H UNK 0 4.207 -2.555 -0.794 0.00 0.00 H+0 HETATM 105 H UNK 0 3.312 -0.734 -1.671 0.00 0.00 H+0 HETATM 106 H UNK 0 3.527 1.397 -0.865 0.00 0.00 H+0 HETATM 107 H UNK 0 1.774 -0.983 1.038 0.00 0.00 H+0 HETATM 108 H UNK 0 2.264 -2.374 -0.045 0.00 0.00 H+0 HETATM 109 H UNK 0 0.751 -1.283 -1.858 0.00 0.00 H+0 HETATM 110 H UNK 0 0.903 0.976 -1.463 0.00 0.00 H+0 HETATM 111 H UNK 0 0.618 0.761 0.330 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.393 2.396 -1.013 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.158 2.520 0.919 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.247 0.666 1.842 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.877 1.322 1.757 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.246 3.079 3.047 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.030 5.215 -0.207 0.00 0.00 H+0 HETATM 118 H UNK 0 -4.326 3.191 1.667 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.759 4.898 2.447 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.620 6.300 3.141 0.00 0.00 H+0 HETATM 121 H UNK 0 -7.173 6.156 1.088 0.00 0.00 H+0 HETATM 122 H UNK 0 -7.591 8.302 -0.122 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.984 10.843 -0.157 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.482 9.168 0.070 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.973 7.082 1.254 0.00 0.00 H+0 HETATM 126 H UNK 0 -7.214 3.287 -0.418 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.117 1.448 0.716 0.00 0.00 H+0 HETATM 128 H UNK 0 -6.413 -0.412 -0.415 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.743 0.808 -1.555 0.00 0.00 H+0 HETATM 130 H UNK 0 -9.340 2.352 -1.389 0.00 0.00 H+0 HETATM 131 H UNK 0 -9.169 1.656 0.241 0.00 0.00 H+0 HETATM 132 H UNK 0 -8.642 0.086 2.149 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.865 -1.087 1.823 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.829 -1.265 3.289 0.00 0.00 H+0 HETATM 135 H UNK 0 -8.057 -3.093 -0.267 0.00 0.00 H+0 HETATM 136 H UNK 0 -5.225 -3.213 0.737 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.261 -5.715 0.828 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.493 -5.001 1.981 0.00 0.00 H+0 HETATM 139 H UNK 0 -7.177 -7.815 -0.633 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.423 -7.872 1.150 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.501 -5.416 -2.656 0.00 0.00 H+0 HETATM 142 H UNK 0 -3.446 -5.039 -0.480 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.279 -6.696 -2.080 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.693 -6.573 -3.112 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.664 -7.635 -0.487 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.956 -3.656 -3.093 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.069 -5.208 -0.632 0.00 0.00 H+0 HETATM 148 H UNK 0 1.361 -4.741 -0.427 0.00 0.00 H+0 HETATM 149 H UNK 0 2.515 -3.846 -1.979 0.00 0.00 H+0 HETATM 150 H UNK 0 1.537 -5.726 -4.016 0.00 0.00 H+0 HETATM 151 H UNK 0 2.180 -7.205 -3.252 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.186 -1.260 0.311 0.00 0.00 H+0 CONECT 1 2 78 79 80 CONECT 2 1 3 81 82 CONECT 3 2 4 83 84 CONECT 4 3 5 85 86 CONECT 5 4 6 87 88 CONECT 6 5 7 89 90 CONECT 7 6 8 91 92 CONECT 8 7 9 93 94 CONECT 9 8 10 95 96 CONECT 10 9 11 97 98 CONECT 11 10 12 99 100 CONECT 12 11 13 14 101 CONECT 13 12 102 CONECT 14 12 15 16 103 CONECT 15 14 104 CONECT 16 14 17 18 105 CONECT 17 16 106 CONECT 18 16 19 107 108 CONECT 19 18 20 77 109 CONECT 20 19 21 110 111 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 112 CONECT 24 23 25 27 113 CONECT 25 24 26 114 115 CONECT 26 25 116 CONECT 27 24 28 29 CONECT 28 27 CONECT 29 27 30 117 CONECT 30 29 31 40 118 CONECT 31 30 32 33 119 CONECT 32 31 120 CONECT 33 31 34 39 CONECT 34 33 35 121 CONECT 35 34 36 122 CONECT 36 35 37 38 CONECT 37 36 123 CONECT 38 36 39 124 CONECT 39 38 33 125 CONECT 40 30 41 42 CONECT 41 40 CONECT 42 40 43 126 CONECT 43 42 44 48 127 CONECT 44 43 45 128 129 CONECT 45 44 46 47 CONECT 46 45 130 131 CONECT 47 45 CONECT 48 43 49 50 CONECT 49 48 CONECT 50 48 51 132 CONECT 51 50 52 133 134 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 135 CONECT 55 54 56 60 136 CONECT 56 55 57 137 138 CONECT 57 56 58 59 CONECT 58 57 139 140 CONECT 59 57 CONECT 60 55 61 62 CONECT 61 60 CONECT 62 60 63 141 CONECT 63 62 64 66 142 CONECT 64 63 65 143 144 CONECT 65 64 145 CONECT 66 63 67 68 CONECT 67 66 CONECT 68 66 69 146 CONECT 69 68 70 75 147 CONECT 70 69 71 72 148 CONECT 71 70 149 CONECT 72 70 73 74 CONECT 73 72 150 151 CONECT 74 72 CONECT 75 69 76 77 CONECT 76 75 CONECT 77 75 19 152 CONECT 78 1 CONECT 79 1 CONECT 80 1 CONECT 81 2 CONECT 82 2 CONECT 83 3 CONECT 84 3 CONECT 85 4 CONECT 86 4 CONECT 87 5 CONECT 88 5 CONECT 89 6 CONECT 90 6 CONECT 91 7 CONECT 92 7 CONECT 93 8 CONECT 94 8 CONECT 95 9 CONECT 96 9 CONECT 97 10 CONECT 98 10 CONECT 99 11 CONECT 100 11 CONECT 101 12 CONECT 102 13 CONECT 103 14 CONECT 104 15 CONECT 105 16 CONECT 106 17 CONECT 107 18 CONECT 108 18 CONECT 109 19 CONECT 110 20 CONECT 111 20 CONECT 112 23 CONECT 113 24 CONECT 114 25 CONECT 115 25 CONECT 116 26 CONECT 117 29 CONECT 118 30 CONECT 119 31 CONECT 120 32 CONECT 121 34 CONECT 122 35 CONECT 123 37 CONECT 124 38 CONECT 125 39 CONECT 126 42 CONECT 127 43 CONECT 128 44 CONECT 129 44 CONECT 130 46 CONECT 131 46 CONECT 132 50 CONECT 133 51 CONECT 134 51 CONECT 135 54 CONECT 136 55 CONECT 137 56 CONECT 138 56 CONECT 139 58 CONECT 140 58 CONECT 141 62 CONECT 142 63 CONECT 143 64 CONECT 144 64 CONECT 145 65 CONECT 146 68 CONECT 147 69 CONECT 148 70 CONECT 149 71 CONECT 150 73 CONECT 151 73 CONECT 152 77 MASTER 0 0 0 0 0 0 0 0 152 0 306 0 END SMILES for NP0008973 (Bk-1097)[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@]([H])(O[H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])C(=O)N([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])O[H])[C@]([H])(O[H])C(=O)N([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[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])C([H])([H])[H])C([H])([H])O[H] INCHI for NP0008973 (Bk-1097)InChI=1S/C47H75N11O19/c1-2-3-4-5-6-7-8-9-10-11-30(62)39(69)31(63)16-24-17-34(66)54-28(21-59)44(74)57-36(38(68)23-12-14-25(61)15-13-23)47(77)55-26(18-32(48)64)42(72)51-20-35(67)53-27(19-33(49)65)43(73)56-29(22-60)45(75)58-37(46(76)52-24)40(70)41(50)71/h12-15,24,26-31,36-40,59-63,68-70H,2-11,16-22H2,1H3,(H2,48,64)(H2,49,65)(H2,50,71)(H,51,72)(H,52,76)(H,53,67)(H,54,66)(H,55,77)(H,56,73)(H,57,74)(H,58,75)/t24-,26-,27+,28-,29+,30-,31-,36+,37+,38+,39+,40+/m1/s1 3D Structure for NP0008973 (Bk-1097) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C47H75N11O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1098.1750 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1097.52407 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-[(3S,6S,9S,15R,18S,21R,25R)-9,15-bis(carbamoylmethyl)-18-[(S)-hydroxy(4-hydroxyphenyl)methyl]-6,21-bis(hydroxymethyl)-2,5,8,11,14,17,20,23-octaoxo-25-[(2R,3S,4R)-2,3,4-trihydroxypentadecyl]-1,4,7,10,13,16,19,22-octaazacyclopentacosan-3-yl]-2-hydroxyacetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-[(3S,6S,9S,15R,18S,21R,25R)-9,15-bis(carbamoylmethyl)-18-[(S)-hydroxy(4-hydroxyphenyl)methyl]-6,21-bis(hydroxymethyl)-2,5,8,11,14,17,20,23-octaoxo-25-[(2R,3S,4R)-2,3,4-trihydroxypentadecyl]-1,4,7,10,13,16,19,22-octaazacyclopentacosan-3-yl]-2-hydroxyacetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCC(O)C(O)C(O)CC1CC(=O)N[C@H](CO)C(=O)NC(C(O)C2=CC=C(O)C=C2)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@H](O)C(N)=O)C(=O)N1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C47H75N11O19/c1-2-3-4-5-6-7-8-9-10-11-30(62)39(69)31(63)16-24-17-34(66)54-28(21-59)44(74)57-36(38(68)23-12-14-25(61)15-13-23)47(77)55-26(18-32(48)64)42(72)51-20-35(67)53-27(19-33(49)65)43(73)56-29(22-60)45(75)58-37(46(76)52-24)40(70)41(50)71/h12-15,24,26-31,36-40,59-63,68-70H,2-11,16-22H2,1H3,(H2,48,64)(H2,49,65)(H2,50,71)(H,51,72)(H,52,76)(H,53,67)(H,54,66)(H,55,77)(H,56,73)(H,57,74)(H,58,75)/t24?,26-,27+,28-,29+,30?,31?,36?,37+,38?,39?,40+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HNWUONUNQVXJAB-YMKCGPMBSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA014535 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445431 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 45105061 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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