Showing NP-Card for WF11899C (NP0022586)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:45:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:39:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022586 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | WF11899C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | WF11899C is found in Coleophoma and Coleophoma empetri. Based on a literature review very few articles have been published on WF11899C. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022586 (WF11899C)
Mrv1652307042108093D
161164 0 0 0 0 999 V2000
18.0671 -1.4480 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9387 -2.3998 -0.7474 C 0 0 2 0 0 0 0 0 0 0 0 0
15.6327 -1.7137 -0.2425 C 0 0 2 0 0 0 0 0 0 0 0 0
14.5170 -2.6358 -0.5093 C 0 0 2 0 0 0 0 0 0 0 0 0
13.1598 -2.3708 -0.0556 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3929 -1.1653 -0.4435 C 0 0 2 0 0 0 0 0 0 0 0 0
12.8226 0.1455 0.0243 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1950 1.4013 -0.3978 C 0 0 1 0 0 0 0 0 0 0 0 0
10.8354 1.8287 -0.2579 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6576 1.3648 -0.9820 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2286 -0.0268 -0.9869 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9086 -0.2743 -1.7265 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7420 0.4463 -1.0900 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5609 0.0132 0.3251 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3967 0.6915 0.9687 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1316 0.3277 0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0484 -0.4431 -0.6378 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9249 0.8635 0.8336 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6006 0.5455 0.2558 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9757 1.8808 -0.0288 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2868 2.4732 1.1580 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4453 3.7664 0.8414 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5846 4.5153 1.9748 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6086 3.5946 0.0176 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9678 3.8246 0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4385 4.9009 -0.3678 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7903 3.0495 2.4441 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6341 2.5391 2.8958 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0747 4.4926 2.7824 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.2898 4.7757 1.9914 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2978 3.7972 0.8747 N 0 0 0 0 0 0 0 0 0 0 0 0
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-5.3660 4.8688 -3.7667 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7008 3.1035 -2.4687 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9738 1.3212 0.4486 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1411 -0.0656 0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1478 -0.5315 0.9625 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3584 -1.0663 -0.4261 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0365 -1.7043 -1.5609 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9487 -2.1350 -2.4395 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9199 -2.8514 -1.4159 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1187 -2.8807 -0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0382 -3.4435 0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1098 -3.5369 1.5012 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3359 -3.0653 1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4508 -3.1374 1.9170 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4438 -2.4997 -0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7009 -2.0415 -0.5408 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.2935 -0.4913 -0.2842 S 0 0 2 0 0 6 0 0 0 0 0 0
-14.7888 -0.5365 -0.5706 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7178 0.5369 -1.2079 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.0885 0.0553 1.2864 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3592 -2.4173 -1.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5077 -1.8663 0.4106 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8620 -3.0889 0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3192 -4.0835 0.9635 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7298 -3.5011 -0.6062 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0501 -4.9711 -0.9995 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5366 -5.7702 0.1417 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6462 -6.7401 -0.3442 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7933 -4.8097 0.9999 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4640 -3.6721 0.1168 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2687 -2.9814 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2077 -3.6995 -0.2708 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9622 -0.5655 0.2302 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5096 -0.5938 1.6579 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.8995 -0.2509 1.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0151 0.1646 2.4898 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9395 -1.7075 -1.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4175 -1.5475 0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
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17.1056 -3.3174 -0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8674 -2.5485 -1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5570 -0.7883 -0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7574 -1.4962 0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8473 -3.6539 -0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5088 -2.8906 -1.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1145 -2.4413 1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5343 -3.2803 -0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3453 -1.3368 0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2246 -1.1777 -1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7417 0.1626 1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9505 0.2489 -0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8820 2.2836 -0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4631 1.5036 -1.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5878 1.7639 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8522 3.0002 -0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7782 1.6911 -2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7549 2.0371 -0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1534 -0.4739 0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9371 -0.6651 -1.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0423 0.1324 -2.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7432 -1.3637 -1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8570 0.1891 -1.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9130 1.5303 -1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3495 -1.0887 0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4793 0.1522 0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5511 1.8049 0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4020 0.4823 2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9243 1.5149 1.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8281 -0.0520 -0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7398 2.6177 -0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2378 1.7537 -0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1109 2.7036 1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3897 1.8063 1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3444 4.3594 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2420 5.4384 1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3272 3.2299 -0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1354 2.0165 0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6245 2.4579 2.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2913 3.1288 3.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2158 5.1544 2.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9353 3.7428 4.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0076 5.5150 4.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4271 4.6727 4.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1544 4.7073 2.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1737 5.8133 1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1607 2.8502 -0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4244 1.2629 -2.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1428 2.2099 -2.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3709 2.7307 -3.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6955 4.0063 -2.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6664 5.5258 -3.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8449 5.0558 -4.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7792 1.7150 1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5571 -0.4116 -0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4568 -0.9171 -2.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.0784 -3.8299 1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0205 -3.9835 2.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3611 -3.5417 2.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6166 -0.5175 1.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4677 -1.9874 -1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3440 -1.4214 1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1168 -5.1337 -1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5312 -5.2388 -1.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3421 -6.2403 0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8625 -5.3495 1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
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33 27 1 0 0 0 0
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70 65 1 0 0 0 0
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2 83 1 0 0 0 0
2 84 1 0 0 0 0
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M END
3D MOL for NP0022586 (WF11899C)
RDKit 3D
161164 0 0 0 0 0 0 0 0999 V2000
18.0671 -1.4480 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9387 -2.3998 -0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6327 -1.7137 -0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5170 -2.6358 -0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1598 -2.3708 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3929 -1.1653 -0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8226 0.1455 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1950 1.4013 -0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8354 1.8287 -0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6576 1.3648 -0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2286 -0.0268 -0.9869 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9086 -0.2743 -1.7265 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7420 0.4463 -1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5609 0.0132 0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3967 0.6915 0.9687 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1316 0.3277 0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0484 -0.4431 -0.6378 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9249 0.8635 0.8336 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6006 0.5455 0.2558 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9757 1.8808 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2868 2.4732 1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0022586 (WF11899C)
Mrv1652307042108093D
161164 0 0 0 0 999 V2000
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33 27 1 0 0 0 0
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15110 1 0 0 0 0
18111 1 0 0 0 0
19112 1 6 0 0 0
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21115 1 0 0 0 0
21116 1 0 0 0 0
22117 1 6 0 0 0
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27120 1 6 0 0 0
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30123 1 6 0 0 0
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75159 1 0 0 0 0
76160 1 0 0 0 0
77161 1 0 0 0 0
M END
> <DATABASE_ID>
NP0022586
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1O[S](=O)(=O)O[H])C([H])([H])[C@]([H])(O[H])[C@]1([H])N([H])C(=O)[C@@]2([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)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])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])N([H])C(=O)[C@]3([H])N(C(=O)[C@]([H])(N([H])C1=O)[C@@]([H])(O[H])C([H])([H])C(=O)N([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]3([H])O[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C2([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C51H82N8O19S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-39(66)53-32-19-21-40(67)54-49(72)44-45(68)28(2)26-59(44)51(74)43(36(64)25-38(52)65)57-48(71)42(35(63)22-30-18-20-34(62)37(23-30)78-79(75,76)77)56-47(70)33-24-31(61)27-58(33)50(73)41(29(3)60)55-46(32)69/h18,20,23,28-29,31-33,35-36,40-45,60-64,67-68H,4-17,19,21-22,24-27H2,1-3H3,(H2,52,65)(H,53,66)(H,54,72)(H,55,69)(H,56,70)(H,57,71)(H,75,76,77)/t28-,29+,31-,32-,33+,35+,36+,40+,41-,42+,43-,44-,45+/m1/s1
> <INCHI_KEY>
BQHILXLXXUQKOO-UHFFFAOYSA-N
> <FORMULA>
C51H82N8O19S
> <MOLECULAR_WEIGHT>
1143.31
> <EXACT_MASS>
1142.541693626
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
161
> <JCHEM_AVERAGE_POLARIZABILITY>
119.660686288403
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{5-[(2S)-2-[(6S,9S,11R,15R,18R,21S,24R,25S,26R)-3-[(1S)-2-carbamoyl-1-hydroxyethyl]-18-hexadecanamido-11,21,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl}oxidanesulfonic acid
> <ALOGPS_LOGP>
0.78
> <JCHEM_LOGP>
-3.412962005051408
> <ALOGPS_LOGS>
-3.86
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
10.09943129061298
> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1275908668700483
> <JCHEM_PKA_STRONGEST_BASIC>
-3.314441074473903
> <JCHEM_POLAR_SURFACE_AREA>
434.41999999999996
> <JCHEM_REFRACTIVITY>
278.2677000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.56e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
{5-[(2S)-2-[(6S,9S,11R,15R,18R,21S,24R,25S,26R)-3-[(1S)-2-carbamoyl-1-hydroxyethyl]-18-hexadecanamido-11,21,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl}oxidanesulfonic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022586 (WF11899C)
RDKit 3D
161164 0 0 0 0 0 0 0 0999 V2000
18.0671 -1.4480 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9387 -2.3998 -0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6327 -1.7137 -0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5170 -2.6358 -0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1598 -2.3708 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3929 -1.1653 -0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8226 0.1455 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1950 1.4013 -0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8354 1.8287 -0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6576 1.3648 -0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2286 -0.0268 -0.9869 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9086 -0.2743 -1.7265 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7420 0.4463 -1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5609 0.0132 0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3967 0.6915 0.9687 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1316 0.3277 0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0484 -0.4431 -0.6378 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9249 0.8635 0.8336 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6006 0.5455 0.2558 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9757 1.8808 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2868 2.4732 1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4453 3.7664 0.8414 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5846 4.5153 1.9748 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6086 3.5946 0.0176 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9678 3.8246 0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9981 3.0625 0.9387 C 0 0 1 0 0 0 0 0 0 0 0 0
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-5.2898 4.7757 1.9914 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2978 3.7972 0.8747 N 0 0 0 0 0 0 0 0 0 0 0 0
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-6.3584 -1.0663 -0.4261 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.5077 -1.8663 0.4106 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8620 -3.0889 0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3192 -4.0835 0.9635 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0501 -4.9711 -0.9995 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5366 -5.7702 0.1417 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6462 -6.7401 -0.3442 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7933 -4.8097 0.9999 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4640 -3.6721 0.1168 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2687 -2.9814 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2077 -3.6995 -0.2708 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8898 -1.5801 0.0369 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9622 -0.5655 0.2302 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5096 -0.5938 1.6579 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9323 -0.6034 -0.7174 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1248 -1.4112 1.0897 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8995 -0.2509 1.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0151 0.1646 2.4898 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9395 -1.7075 -1.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4175 -1.5475 0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7578 -0.4232 -0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1056 -3.3174 -0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8674 -2.5485 -1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5570 -0.7883 -0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7574 -1.4962 0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8473 -3.6539 -0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5088 -2.8906 -1.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1145 -2.4413 1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5343 -3.2803 -0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3453 -1.3368 0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2246 -1.1777 -1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7417 0.1626 1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9505 0.2489 -0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8820 2.2836 -0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4631 1.5036 -1.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5878 1.7639 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8522 3.0002 -0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7782 1.6911 -2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7549 2.0371 -0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1534 -0.4739 0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9371 -0.6651 -1.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0423 0.1324 -2.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7432 -1.3637 -1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8570 0.1891 -1.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9130 1.5303 -1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3495 -1.0887 0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4793 0.1522 0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5511 1.8049 0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4020 0.4823 2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9243 1.5149 1.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8281 -0.0520 -0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7398 2.6177 -0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2378 1.7537 -0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1109 2.7036 1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3897 1.8063 1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3444 4.3594 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2420 5.4384 1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3272 3.2299 -0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1354 2.0165 0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6245 2.4579 2.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2913 3.1288 3.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2158 5.1544 2.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9353 3.7428 4.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0076 5.5150 4.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4271 4.6727 4.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1544 4.7073 2.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1737 5.8133 1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1607 2.8502 -0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4244 1.2629 -2.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1428 2.2099 -2.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.6955 4.0063 -2.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6664 5.5258 -3.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8449 5.0558 -4.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7792 1.7150 1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5571 -0.4116 -0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4568 -0.9171 -2.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3796 -2.5533 -3.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3318 -3.8000 -1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.0784 -3.8299 1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.3440 -1.4214 1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6092 -3.0214 -1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1168 -5.1337 -1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5312 -5.2388 -1.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3421 -6.2403 0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1487 -7.1514 0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8625 -5.3495 1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2745 -4.4969 1.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3503 -1.3203 -0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4790 0.4287 0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6804 -0.4308 2.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2800 0.1526 1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9919 -1.5815 1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9468 0.1094 -1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2671 -2.2425 1.7398 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
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
22 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
28 29 1 0
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30 31 1 0
30 32 1 0
32 33 1 0
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34 35 2 0
34 36 1 0
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44 46 1 0
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78 19 1 0
33 27 1 0
61 50 1 0
70 65 1 0
1 80 1 0
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1 82 1 0
2 83 1 0
2 84 1 0
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28121 1 1
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38131 1 0
39132 1 0
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41135 1 0
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49140 1 0
49141 1 0
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60145 1 0
61146 1 0
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65148 1 6
66149 1 0
66150 1 0
67151 1 1
68152 1 0
69153 1 0
69154 1 0
73155 1 6
74156 1 1
75157 1 0
75158 1 0
75159 1 0
76160 1 0
77161 1 0
M END
PDB for NP0022586 (WF11899C)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 18.067 -1.448 -0.462 0.00 0.00 C+0 HETATM 2 C UNK 0 16.939 -2.400 -0.747 0.00 0.00 C+0 HETATM 3 C UNK 0 15.633 -1.714 -0.243 0.00 0.00 C+0 HETATM 4 C UNK 0 14.517 -2.636 -0.509 0.00 0.00 C+0 HETATM 5 C UNK 0 13.160 -2.371 -0.056 0.00 0.00 C+0 HETATM 6 C UNK 0 12.393 -1.165 -0.444 0.00 0.00 C+0 HETATM 7 C UNK 0 12.823 0.146 0.024 0.00 0.00 C+0 HETATM 8 C UNK 0 12.195 1.401 -0.398 0.00 0.00 C+0 HETATM 9 C UNK 0 10.835 1.829 -0.258 0.00 0.00 C+0 HETATM 10 C UNK 0 9.658 1.365 -0.982 0.00 0.00 C+0 HETATM 11 C UNK 0 9.229 -0.027 -0.987 0.00 0.00 C+0 HETATM 12 C UNK 0 7.909 -0.274 -1.726 0.00 0.00 C+0 HETATM 13 C UNK 0 6.742 0.446 -1.090 0.00 0.00 C+0 HETATM 14 C UNK 0 6.561 0.013 0.325 0.00 0.00 C+0 HETATM 15 C UNK 0 5.397 0.692 0.969 0.00 0.00 C+0 HETATM 16 C UNK 0 4.132 0.328 0.334 0.00 0.00 C+0 HETATM 17 O UNK 0 4.048 -0.443 -0.638 0.00 0.00 O+0 HETATM 18 N UNK 0 2.925 0.864 0.834 0.00 0.00 N+0 HETATM 19 C UNK 0 1.601 0.546 0.256 0.00 0.00 C+0 HETATM 20 C UNK 0 0.976 1.881 -0.029 0.00 0.00 C+0 HETATM 21 C UNK 0 0.287 2.473 1.158 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.445 3.766 0.841 0.00 0.00 C+0 HETATM 23 O UNK 0 -0.585 4.515 1.975 0.00 0.00 O+0 HETATM 24 N UNK 0 -1.609 3.595 0.018 0.00 0.00 N+0 HETATM 25 C UNK 0 -2.968 3.825 0.204 0.00 0.00 C+0 HETATM 26 O UNK 0 -3.438 4.901 -0.368 0.00 0.00 O+0 HETATM 27 C UNK 0 -3.998 3.063 0.939 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.790 3.050 2.444 0.00 0.00 C+0 HETATM 29 O UNK 0 -2.634 2.539 2.896 0.00 0.00 O+0 HETATM 30 C UNK 0 -4.075 4.493 2.782 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.362 4.610 4.259 0.00 0.00 C+0 HETATM 32 C UNK 0 -5.290 4.776 1.991 0.00 0.00 C+0 HETATM 33 N UNK 0 -5.298 3.797 0.875 0.00 0.00 N+0 HETATM 34 C UNK 0 -6.284 3.573 -0.086 0.00 0.00 C+0 HETATM 35 O UNK 0 -6.619 4.656 -0.747 0.00 0.00 O+0 HETATM 36 C UNK 0 -7.021 2.388 -0.502 0.00 0.00 C+0 HETATM 37 C UNK 0 -7.200 2.060 -1.921 0.00 0.00 C+0 HETATM 38 O UNK 0 -8.463 1.504 -2.126 0.00 0.00 O+0 HETATM 39 C UNK 0 -6.998 3.132 -2.942 0.00 0.00 C+0 HETATM 40 C UNK 0 -5.652 3.685 -3.041 0.00 0.00 C+0 HETATM 41 N UNK 0 -5.366 4.869 -3.767 0.00 0.00 N+0 HETATM 42 O UNK 0 -4.701 3.103 -2.469 0.00 0.00 O+0 HETATM 43 N UNK 0 -6.974 1.321 0.449 0.00 0.00 N+0 HETATM 44 C UNK 0 -7.141 -0.066 0.317 0.00 0.00 C+0 HETATM 45 O UNK 0 -8.148 -0.532 0.963 0.00 0.00 O+0 HETATM 46 C UNK 0 -6.358 -1.066 -0.426 0.00 0.00 C+0 HETATM 47 C UNK 0 -7.037 -1.704 -1.561 0.00 0.00 C+0 HETATM 48 O UNK 0 -5.949 -2.135 -2.439 0.00 0.00 O+0 HETATM 49 C UNK 0 -7.920 -2.851 -1.416 0.00 0.00 C+0 HETATM 50 C UNK 0 -9.119 -2.881 -0.633 0.00 0.00 C+0 HETATM 51 C UNK 0 -9.038 -3.443 0.654 0.00 0.00 C+0 HETATM 52 C UNK 0 -10.110 -3.537 1.501 0.00 0.00 C+0 HETATM 53 C UNK 0 -11.336 -3.065 1.098 0.00 0.00 C+0 HETATM 54 O UNK 0 -12.451 -3.137 1.917 0.00 0.00 O+0 HETATM 55 C UNK 0 -11.444 -2.500 -0.181 0.00 0.00 C+0 HETATM 56 O UNK 0 -12.701 -2.042 -0.541 0.00 0.00 O+0 HETATM 57 S UNK 0 -13.293 -0.491 -0.284 0.00 0.00 S+0 HETATM 58 O UNK 0 -14.789 -0.537 -0.571 0.00 0.00 O+0 HETATM 59 O UNK 0 -12.718 0.537 -1.208 0.00 0.00 O+0 HETATM 60 O UNK 0 -13.088 0.055 1.286 0.00 0.00 O+0 HETATM 61 C UNK 0 -10.359 -2.417 -1.007 0.00 0.00 C+0 HETATM 62 N UNK 0 -5.508 -1.866 0.411 0.00 0.00 N+0 HETATM 63 C UNK 0 -4.862 -3.089 0.244 0.00 0.00 C+0 HETATM 64 O UNK 0 -5.319 -4.083 0.964 0.00 0.00 O+0 HETATM 65 C UNK 0 -3.730 -3.501 -0.606 0.00 0.00 C+0 HETATM 66 C UNK 0 -4.050 -4.971 -1.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -3.537 -5.770 0.142 0.00 0.00 C+0 HETATM 68 O UNK 0 -2.646 -6.740 -0.344 0.00 0.00 O+0 HETATM 69 C UNK 0 -2.793 -4.810 1.000 0.00 0.00 C+0 HETATM 70 N UNK 0 -2.464 -3.672 0.117 0.00 0.00 N+0 HETATM 71 C UNK 0 -1.269 -2.981 -0.025 0.00 0.00 C+0 HETATM 72 O UNK 0 -0.208 -3.700 -0.271 0.00 0.00 O+0 HETATM 73 C UNK 0 -0.890 -1.580 0.037 0.00 0.00 C+0 HETATM 74 C UNK 0 -1.962 -0.566 0.230 0.00 0.00 C+0 HETATM 75 C UNK 0 -2.510 -0.594 1.658 0.00 0.00 C+0 HETATM 76 O UNK 0 -2.932 -0.603 -0.717 0.00 0.00 O+0 HETATM 77 N UNK 0 0.125 -1.411 1.090 0.00 0.00 N+0 HETATM 78 C UNK 0 0.900 -0.251 1.291 0.00 0.00 C+0 HETATM 79 O UNK 0 1.015 0.165 2.490 0.00 0.00 O+0 HETATM 80 H UNK 0 18.939 -1.708 -1.117 0.00 0.00 H+0 HETATM 81 H UNK 0 18.418 -1.548 0.599 0.00 0.00 H+0 HETATM 82 H UNK 0 17.758 -0.423 -0.665 0.00 0.00 H+0 HETATM 83 H UNK 0 17.106 -3.317 -0.179 0.00 0.00 H+0 HETATM 84 H UNK 0 16.867 -2.549 -1.836 0.00 0.00 H+0 HETATM 85 H UNK 0 15.557 -0.788 -0.893 0.00 0.00 H+0 HETATM 86 H UNK 0 15.757 -1.496 0.812 0.00 0.00 H+0 HETATM 87 H UNK 0 14.847 -3.654 -0.092 0.00 0.00 H+0 HETATM 88 H UNK 0 14.509 -2.891 -1.643 0.00 0.00 H+0 HETATM 89 H UNK 0 13.114 -2.441 1.088 0.00 0.00 H+0 HETATM 90 H UNK 0 12.534 -3.280 -0.359 0.00 0.00 H+0 HETATM 91 H UNK 0 11.345 -1.337 0.033 0.00 0.00 H+0 HETATM 92 H UNK 0 12.225 -1.178 -1.542 0.00 0.00 H+0 HETATM 93 H UNK 0 12.742 0.163 1.209 0.00 0.00 H+0 HETATM 94 H UNK 0 13.950 0.249 -0.039 0.00 0.00 H+0 HETATM 95 H UNK 0 12.882 2.284 -0.040 0.00 0.00 H+0 HETATM 96 H UNK 0 12.463 1.504 -1.551 0.00 0.00 H+0 HETATM 97 H UNK 0 10.588 1.764 0.889 0.00 0.00 H+0 HETATM 98 H UNK 0 10.852 3.000 -0.387 0.00 0.00 H+0 HETATM 99 H UNK 0 9.778 1.691 -2.100 0.00 0.00 H+0 HETATM 100 H UNK 0 8.755 2.037 -0.722 0.00 0.00 H+0 HETATM 101 H UNK 0 9.153 -0.474 0.013 0.00 0.00 H+0 HETATM 102 H UNK 0 9.937 -0.665 -1.610 0.00 0.00 H+0 HETATM 103 H UNK 0 8.042 0.132 -2.750 0.00 0.00 H+0 HETATM 104 H UNK 0 7.743 -1.364 -1.745 0.00 0.00 H+0 HETATM 105 H UNK 0 5.857 0.189 -1.692 0.00 0.00 H+0 HETATM 106 H UNK 0 6.913 1.530 -1.178 0.00 0.00 H+0 HETATM 107 H UNK 0 6.349 -1.089 0.385 0.00 0.00 H+0 HETATM 108 H UNK 0 7.479 0.152 0.945 0.00 0.00 H+0 HETATM 109 H UNK 0 5.551 1.805 0.913 0.00 0.00 H+0 HETATM 110 H UNK 0 5.402 0.482 2.069 0.00 0.00 H+0 HETATM 111 H UNK 0 2.924 1.515 1.643 0.00 0.00 H+0 HETATM 112 H UNK 0 1.828 -0.052 -0.645 0.00 0.00 H+0 HETATM 113 H UNK 0 1.740 2.618 -0.417 0.00 0.00 H+0 HETATM 114 H UNK 0 0.238 1.754 -0.842 0.00 0.00 H+0 HETATM 115 H UNK 0 1.111 2.704 1.904 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.390 1.806 1.673 0.00 0.00 H+0 HETATM 117 H UNK 0 0.344 4.359 0.226 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.242 5.438 1.923 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.327 3.230 -0.972 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.135 2.017 0.644 0.00 0.00 H+0 HETATM 121 H UNK 0 -4.625 2.458 2.933 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.291 3.129 3.630 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.216 5.154 2.582 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.935 3.743 4.646 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.008 5.515 4.466 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.427 4.673 4.860 0.00 0.00 H+0 HETATM 127 H UNK 0 -6.154 4.707 2.645 0.00 0.00 H+0 HETATM 128 H UNK 0 -5.174 5.813 1.561 0.00 0.00 H+0 HETATM 129 H UNK 0 -8.161 2.850 -0.300 0.00 0.00 H+0 HETATM 130 H UNK 0 -6.424 1.263 -2.249 0.00 0.00 H+0 HETATM 131 H UNK 0 -9.143 2.210 -2.073 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.371 2.731 -3.932 0.00 0.00 H+0 HETATM 133 H UNK 0 -7.696 4.006 -2.761 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.666 5.526 -3.348 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.845 5.056 -4.671 0.00 0.00 H+0 HETATM 136 H UNK 0 -6.779 1.715 1.457 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.557 -0.412 -0.982 0.00 0.00 H+0 HETATM 138 H UNK 0 -7.457 -0.917 -2.223 0.00 0.00 H+0 HETATM 139 H UNK 0 -6.380 -2.553 -3.247 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.332 -3.800 -1.161 0.00 0.00 H+0 HETATM 141 H UNK 0 -8.247 -3.125 -2.486 0.00 0.00 H+0 HETATM 142 H UNK 0 -8.078 -3.830 1.017 0.00 0.00 H+0 HETATM 143 H UNK 0 -10.021 -3.983 2.505 0.00 0.00 H+0 HETATM 144 H UNK 0 -12.361 -3.542 2.823 0.00 0.00 H+0 HETATM 145 H UNK 0 -13.617 -0.518 1.926 0.00 0.00 H+0 HETATM 146 H UNK 0 -10.468 -1.987 -1.966 0.00 0.00 H+0 HETATM 147 H UNK 0 -5.344 -1.421 1.384 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.609 -3.021 -1.561 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.117 -5.134 -1.121 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.531 -5.239 -1.926 0.00 0.00 H+0 HETATM 151 H UNK 0 -4.342 -6.240 0.745 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.149 -7.151 0.409 0.00 0.00 H+0 HETATM 153 H UNK 0 -1.863 -5.349 1.343 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.275 -4.497 1.928 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.350 -1.320 -0.917 0.00 0.00 H+0 HETATM 156 H UNK 0 -1.479 0.429 0.125 0.00 0.00 H+0 HETATM 157 H UNK 0 -1.680 -0.431 2.387 0.00 0.00 H+0 HETATM 158 H UNK 0 -3.280 0.153 1.848 0.00 0.00 H+0 HETATM 159 H UNK 0 -2.992 -1.581 1.796 0.00 0.00 H+0 HETATM 160 H UNK 0 -2.947 0.109 -1.373 0.00 0.00 H+0 HETATM 161 H UNK 0 0.267 -2.243 1.740 0.00 0.00 H+0 CONECT 1 2 80 81 82 CONECT 2 1 3 83 84 CONECT 3 2 4 85 86 CONECT 4 3 5 87 88 CONECT 5 4 6 89 90 CONECT 6 5 7 91 92 CONECT 7 6 8 93 94 CONECT 8 7 9 95 96 CONECT 9 8 10 97 98 CONECT 10 9 11 99 100 CONECT 11 10 12 101 102 CONECT 12 11 13 103 104 CONECT 13 12 14 105 106 CONECT 14 13 15 107 108 CONECT 15 14 16 109 110 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 111 CONECT 19 18 20 78 112 CONECT 20 19 21 113 114 CONECT 21 20 22 115 116 CONECT 22 21 23 24 117 CONECT 23 22 118 CONECT 24 22 25 119 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 33 120 CONECT 28 27 29 30 121 CONECT 29 28 122 CONECT 30 28 31 32 123 CONECT 31 30 124 125 126 CONECT 32 30 33 127 128 CONECT 33 32 34 27 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 43 129 CONECT 37 36 38 39 130 CONECT 38 37 131 CONECT 39 37 40 132 133 CONECT 40 39 41 42 CONECT 41 40 134 135 CONECT 42 40 CONECT 43 36 44 136 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 62 137 CONECT 47 46 48 49 138 CONECT 48 47 139 CONECT 49 47 50 140 141 CONECT 50 49 51 61 CONECT 51 50 52 142 CONECT 52 51 53 143 CONECT 53 52 54 55 CONECT 54 53 144 CONECT 55 53 56 61 CONECT 56 55 57 CONECT 57 56 58 59 60 CONECT 58 57 CONECT 59 57 CONECT 60 57 145 CONECT 61 55 50 146 CONECT 62 46 63 147 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 70 148 CONECT 66 65 67 149 150 CONECT 67 66 68 69 151 CONECT 68 67 152 CONECT 69 67 70 153 154 CONECT 70 69 71 65 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 77 155 CONECT 74 73 75 76 156 CONECT 75 74 157 158 159 CONECT 76 74 160 CONECT 77 73 78 161 CONECT 78 77 79 19 CONECT 79 78 CONECT 80 1 CONECT 81 1 CONECT 82 1 CONECT 83 2 CONECT 84 2 CONECT 85 3 CONECT 86 3 CONECT 87 4 CONECT 88 4 CONECT 89 5 CONECT 90 5 CONECT 91 6 CONECT 92 6 CONECT 93 7 CONECT 94 7 CONECT 95 8 CONECT 96 8 CONECT 97 9 CONECT 98 9 CONECT 99 10 CONECT 100 10 CONECT 101 11 CONECT 102 11 CONECT 103 12 CONECT 104 12 CONECT 105 13 CONECT 106 13 CONECT 107 14 CONECT 108 14 CONECT 109 15 CONECT 110 15 CONECT 111 18 CONECT 112 19 CONECT 113 20 CONECT 114 20 CONECT 115 21 CONECT 116 21 CONECT 117 22 CONECT 118 23 CONECT 119 24 CONECT 120 27 CONECT 121 28 CONECT 122 29 CONECT 123 30 CONECT 124 31 CONECT 125 31 CONECT 126 31 CONECT 127 32 CONECT 128 32 CONECT 129 36 CONECT 130 37 CONECT 131 38 CONECT 132 39 CONECT 133 39 CONECT 134 41 CONECT 135 41 CONECT 136 43 CONECT 137 46 CONECT 138 47 CONECT 139 48 CONECT 140 49 CONECT 141 49 CONECT 142 51 CONECT 143 52 CONECT 144 54 CONECT 145 60 CONECT 146 61 CONECT 147 62 CONECT 148 65 CONECT 149 66 CONECT 150 66 CONECT 151 67 CONECT 152 68 CONECT 153 69 CONECT 154 69 CONECT 155 73 CONECT 156 74 CONECT 157 75 CONECT 158 75 CONECT 159 75 CONECT 160 76 CONECT 161 77 MASTER 0 0 0 0 0 0 0 0 161 0 328 0 END SMILES for NP0022586 (WF11899C)[H]OC1=C([H])C([H])=C(C([H])=C1O[S](=O)(=O)O[H])C([H])([H])[C@]([H])(O[H])[C@]1([H])N([H])C(=O)[C@@]2([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)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])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])N([H])C(=O)[C@]3([H])N(C(=O)[C@]([H])(N([H])C1=O)[C@@]([H])(O[H])C([H])([H])C(=O)N([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]3([H])O[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C2([H])[H] INCHI for NP0022586 (WF11899C)InChI=1S/C51H82N8O19S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-39(66)53-32-19-21-40(67)54-49(72)44-45(68)28(2)26-59(44)51(74)43(36(64)25-38(52)65)57-48(71)42(35(63)22-30-18-20-34(62)37(23-30)78-79(75,76)77)56-47(70)33-24-31(61)27-58(33)50(73)41(29(3)60)55-46(32)69/h18,20,23,28-29,31-33,35-36,40-45,60-64,67-68H,4-17,19,21-22,24-27H2,1-3H3,(H2,52,65)(H,53,66)(H,54,72)(H,55,69)(H,56,70)(H,57,71)(H,75,76,77)/t28-,29+,31-,32-,33+,35+,36+,40+,41-,42+,43-,44-,45+/m1/s1 3D Structure for NP0022586 (WF11899C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C51H82N8O19S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1143.3100 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1142.54169 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | {5-[(2S)-2-[(6S,9S,11R,15R,18R,21S,24R,25S,26R)-3-[(1S)-2-carbamoyl-1-hydroxyethyl]-18-hexadecanamido-11,21,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl}oxidanesulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | {5-[(2S)-2-[(6S,9S,11R,15R,18R,21S,24R,25S,26R)-3-[(1S)-2-carbamoyl-1-hydroxyethyl]-18-hexadecanamido-11,21,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl}oxidanesulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCCCC(=O)NC1CCC(O)NC(=O)C2C(O)C(C)CN2C(=O)C(NC(=O)C(NC(=O)C2CC(O)CN2C(=O)C(NC1=O)C(C)O)C(O)CC1=CC(OS(O)(=O)=O)=C(O)C=C1)C(O)CC(N)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C51H82N8O19S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-39(66)53-32-19-21-40(67)54-49(72)44-45(68)28(2)26-59(44)51(74)43(36(64)25-38(52)65)57-48(71)42(35(63)22-30-18-20-34(62)37(23-30)78-79(75,76)77)56-47(70)33-24-31(61)27-58(33)50(73)41(29(3)60)55-46(32)69/h18,20,23,28-29,31-33,35-36,40-45,60-64,67-68H,4-17,19,21-22,24-27H2,1-3H3,(H2,52,65)(H,53,66)(H,54,72)(H,55,69)(H,56,70)(H,57,71)(H,75,76,77) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BQHILXLXXUQKOO-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA004829 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 405905 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 461349 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
