Showing NP-Card for FR209602 (NP0006375)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:24:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:54:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0006375 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | FR209602 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | FR209602 is found in Coleophoma and Coleophoma crateriformis. FR209602 was first documented in 2006 (PMID: 16724453). Based on a literature review very few articles have been published on FR209602. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0006375 (FR209602)
Mrv1652307012119053D
159162 0 0 0 0 999 V2000
13.8601 -0.1337 1.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8458 -1.1588 1.0098 C 0 0 1 0 0 0 0 0 0 0 0 0
14.8110 -1.6157 -0.4001 C 0 0 2 0 0 0 0 0 0 0 0 0
15.0473 -0.6396 -1.4746 C 0 0 2 0 0 0 0 0 0 0 0 0
14.0926 0.4743 -1.6696 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6843 0.0251 -2.0225 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8247 1.2514 -2.1767 C 0 0 1 0 0 0 0 0 0 0 0 0
10.4106 0.9249 -2.5274 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7059 0.0763 -1.5287 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6163 0.6944 -0.1424 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8929 1.9823 -0.1350 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5137 2.0700 -0.5941 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4328 1.4016 0.1366 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5263 -0.0714 0.2584 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2652 -0.5907 0.9541 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0327 -0.3550 0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0568 0.1110 -0.9428 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7391 -0.6326 0.7736 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5127 -0.3940 0.0373 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7450 0.6809 0.6722 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2925 1.5044 1.7573 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9410 0.8840 2.7831 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1687 2.3519 2.4079 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6697 2.8349 1.3990 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5260 1.5646 3.3764 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4640 0.5315 3.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2487 -0.6183 3.7077 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7107 0.6324 2.3571 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4019 -0.7452 2.3612 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2990 -0.8564 1.3318 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5557 -1.1194 3.6168 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8547 0.5347 4.3015 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7520 1.3661 3.0865 N 0 0 0 0 0 0 0 0 0 0 0 0
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-7.6069 3.2765 1.0435 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9657 2.7597 1.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1572 1.5561 2.0547 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.9941 3.3486 0.8943 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6474 2.5791 0.1703 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1610 2.1727 -1.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2768 3.0716 -1.9638 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6271 0.8175 -1.5133 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7180 1.0475 -2.5713 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7467 1.7718 -1.8828 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4193 -0.2106 -2.9707 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2198 -0.8417 -1.8849 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7617 -1.6928 -0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6360 -2.2569 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9770 -1.9714 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8430 -2.5296 0.9421 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4701 -1.1033 -0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8192 -0.8174 -0.9787 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.4509 0.4865 -0.1145 S 0 0 1 0 0 6 0 0 0 0 0 0
-12.0134 0.5075 1.3140 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0656 1.7894 -0.7674 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.1426 0.4491 -0.1456 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6068 -0.5740 -1.8577 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5123 0.1897 -2.2142 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2307 -1.0910 -2.6492 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0678 -1.2034 -3.9459 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0759 -2.3350 -1.9436 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9434 -3.3673 -2.7221 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5067 -4.6276 -2.0304 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4123 -4.9910 -1.0281 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.4518 -2.2402 0.9843 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4560 -0.3873 2.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2718 0.9058 1.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9667 -0.1112 0.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8865 -0.8094 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6962 -2.0574 1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8074 -2.1374 -0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5958 -2.4257 -0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1548 -1.1661 -2.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0603 -0.1790 -1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4491 1.0219 -2.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1173 1.1678 -0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6952 -0.4893 -3.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2429 -0.6802 -1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8627 1.8811 -1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2612 1.9473 -2.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3993 0.3613 -3.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8933 1.8833 -2.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2441 -0.8863 -1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6965 -0.1971 -1.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7187 0.9814 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4033 -0.0558 0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0219 2.4108 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5218 2.6834 -0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4947 1.6846 -1.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1973 3.1752 -0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3986 1.8715 1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4093 1.7294 -0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7500 -0.6273 -0.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3463 -0.2909 1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2406 -0.1973 1.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4276 -1.6860 1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7161 -1.0217 1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8570 -0.0107 -0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2153 0.2316 1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3245 1.3859 -0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9835 2.2888 1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8051 1.3443 3.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6015 3.2401 2.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3435 3.4488 1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3196 1.7656 4.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5574 0.9975 1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6607 -1.5491 2.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9683 -0.4376 0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6289 -1.6327 4.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6868 -2.2201 3.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1382 -0.6920 4.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9808 -0.7374 2.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8921 0.5465 4.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6150 0.8619 5.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3407 3.9896 1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8156 1.3071 1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2332 1.8358 3.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3794 3.5408 0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5834 4.2768 1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7958 0.6292 1.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6697 1.5571 2.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5673 2.7964 0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0518 0.2357 -0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3877 1.6903 -3.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1391 2.4284 -2.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6647 -0.9555 -3.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1274 -0.0319 -3.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7309 -1.9424 -0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1979 -2.9222 0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5344 -3.1610 1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4893 0.7929 -0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9649 0.1134 -2.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7349 0.9385 -2.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4415 -2.3858 -0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6113 -3.2760 -1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
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71 72 1 0 0 0 0
72 73 2 0 0 0 0
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78 19 1 0 0 0 0
34 28 1 0 0 0 0
62 51 1 0 0 0 0
71 66 1 0 0 0 0
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M END
3D MOL for NP0006375 (FR209602)
RDKit 3D
159162 0 0 0 0 0 0 0 0999 V2000
13.8601 -0.1337 1.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8458 -1.1588 1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8110 -1.6157 -0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0473 -0.6396 -1.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0926 0.4743 -1.6696 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6843 0.0251 -2.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8247 1.2514 -2.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4106 0.9249 -2.5274 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7059 0.0763 -1.5287 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6163 0.6944 -0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8929 1.9823 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5137 2.0700 -0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4328 1.4016 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5263 -0.0714 0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2652 -0.5907 0.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0327 -0.3550 0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0568 0.1110 -0.9428 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7391 -0.6326 0.7736 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5127 -0.3940 0.0373 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7450 0.6809 0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2925 1.5044 1.7573 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9410 0.8840 2.7831 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1687 2.3519 2.4079 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6697 2.8349 1.3990 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0667 -0.8215 3.7240 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.1896 2.8128 1.4614 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5951 2.3465 1.7070 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0006375 (FR209602)
Mrv1652307012119053D
159162 0 0 0 0 999 V2000
13.8601 -0.1337 1.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
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56 62 2 0 0 0 0
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67 68 1 0 0 0 0
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78 19 1 0 0 0 0
34 28 1 0 0 0 0
62 51 1 0 0 0 0
71 66 1 0 0 0 0
1 80 1 0 0 0 0
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1 82 1 0 0 0 0
2 83 1 0 0 0 0
2 84 1 0 0 0 0
3 85 1 0 0 0 0
3 86 1 0 0 0 0
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4 88 1 0 0 0 0
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10100 1 0 0 0 0
11101 1 0 0 0 0
11102 1 0 0 0 0
12103 1 0 0 0 0
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13105 1 0 0 0 0
13106 1 0 0 0 0
14107 1 0 0 0 0
14108 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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20114 1 0 0 0 0
21115 1 6 0 0 0
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25119 1 0 0 0 0
28120 1 6 0 0 0
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30122 1 0 0 0 0
31123 1 1 0 0 0
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32126 1 0 0 0 0
33127 1 0 0 0 0
33128 1 0 0 0 0
37129 1 6 0 0 0
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70153 1 0 0 0 0
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75157 1 0 0 0 0
76158 1 0 0 0 0
77159 1 0 0 0 0
M END
> <DATABASE_ID>
NP0006375
> <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])(O[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])([H])O[H])C([H])([H])[C@@]([H])(O[H])C2([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C50H80N8O20S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-39(66)52-30-22-36(64)46(70)56-48(72)42-43(67)27(2)24-58(42)50(74)41(35(63)23-38(51)65)55-47(71)40(34(62)19-28-17-18-33(61)37(20-28)78-79(75,76)77)54-45(69)32-21-29(60)25-57(32)49(73)31(26-59)53-44(30)68/h17-18,20,27,29-32,34-36,40-43,46,59-64,67,70H,3-16,19,21-26H2,1-2H3,(H2,51,65)(H,52,66)(H,53,68)(H,54,69)(H,55,71)(H,56,72)(H,75,76,77)/t27-,29+,30-,31-,32-,34-,35+,36+,40-,41+,42-,43-,46-/m1/s1
> <INCHI_KEY>
JXFZOXKIGUVSTD-UHFFFAOYSA-N
> <FORMULA>
C50H80N8O20S
> <MOLECULAR_WEIGHT>
1145.29
> <EXACT_MASS>
1144.520958182
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
159
> <JCHEM_AVERAGE_POLARIZABILITY>
115.67646739955936
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{5-[(2R)-2-[(3S,6R,9R,11S,15R,18R,20S,21R,24R,25R,26R)-3-[(1S)-2-carbamoyl-1-hydroxyethyl]-18-hexadecanamido-11,20,21,25-tetrahydroxy-15-(hydroxymethyl)-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>
0.45
> <JCHEM_LOGP>
-4.748533176719035
> <ALOGPS_LOGS>
-3.52
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
10.086131555390214
> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1275908668700563
> <JCHEM_PKA_STRONGEST_BASIC>
-3.7756864493908013
> <JCHEM_POLAR_SURFACE_AREA>
454.65
> <JCHEM_REFRACTIVITY>
275.05640000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.46e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
{5-[(2R)-2-[(3S,6R,9R,11S,15R,18R,20S,21R,24R,25R,26R)-3-[(1S)-2-carbamoyl-1-hydroxyethyl]-18-hexadecanamido-11,20,21,25-tetrahydroxy-15-(hydroxymethyl)-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 NP0006375 (FR209602)
RDKit 3D
159162 0 0 0 0 0 0 0 0999 V2000
13.8601 -0.1337 1.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8458 -1.1588 1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8110 -1.6157 -0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0473 -0.6396 -1.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0926 0.4743 -1.6696 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6843 0.0251 -2.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8247 1.2514 -2.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4106 0.9249 -2.5274 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7059 0.0763 -1.5287 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6163 0.6944 -0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8929 1.9823 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5137 2.0700 -0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4328 1.4016 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5263 -0.0714 0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2652 -0.5907 0.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0327 -0.3550 0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0568 0.1110 -0.9428 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7391 -0.6326 0.7736 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5127 -0.3940 0.0373 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7450 0.6809 0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2925 1.5044 1.7573 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9410 0.8840 2.7831 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1687 2.3519 2.4079 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6697 2.8349 1.3990 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1610 2.1727 -1.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1664 -4.3006 -1.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8048 -3.0470 -2.0828 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6197 -2.7120 -2.7176 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4161 -3.3689 -3.8322 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5429 -1.7552 -2.3676 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9727 -0.3416 -2.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7049 -0.2423 -1.0379 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2969 -2.2657 -1.3000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7307 -1.6668 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4518 -2.2402 0.9843 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4560 -0.3873 2.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2718 0.9058 1.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9667 -0.1112 0.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8865 -0.8094 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6962 -2.0574 1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8074 -2.1374 -0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5958 -2.4257 -0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1548 -1.1661 -2.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0603 -0.1790 -1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4491 1.0219 -2.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1173 1.1678 -0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6952 -0.4893 -3.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2429 -0.6802 -1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8627 1.8811 -1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2612 1.9473 -2.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3993 0.3613 -3.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8933 1.8833 -2.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2441 -0.8863 -1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6965 -0.1971 -1.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7187 0.9814 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4033 -0.0558 0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0219 2.4108 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5218 2.6834 -0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4947 1.6846 -1.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1973 3.1752 -0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3986 1.8715 1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4093 1.7294 -0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7500 -0.6273 -0.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3463 -0.2909 1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2406 -0.1973 1.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4276 -1.6860 1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7161 -1.0217 1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8570 -0.0107 -0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2153 0.2316 1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3245 1.3859 -0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9835 2.2888 1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8051 1.3443 3.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6015 3.2401 2.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3435 3.4488 1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3196 1.7656 4.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.1382 -0.6920 4.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8921 0.5465 4.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6150 0.8619 5.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3407 3.9896 1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8156 1.3071 1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6113 -3.2760 -1.4783 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
21 23 1 0
23 24 1 0
23 25 1 0
25 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 0
29 31 1 0
31 32 1 0
31 33 1 0
33 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
41 42 1 0
41 43 2 0
37 44 1 0
44 45 1 0
45 46 2 0
45 47 1 0
47 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
51 52 2 0
52 53 1 0
53 54 2 0
54 55 1 0
54 56 1 0
56 57 1 0
58 57 1 6
58 59 2 0
58 60 2 0
58 61 1 0
56 62 2 0
47 63 1 0
63 64 1 0
64 65 2 0
64 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
68 70 1 0
70 71 1 0
71 72 1 0
72 73 2 0
72 74 1 0
74 75 1 0
75 76 1 0
74 77 1 0
77 78 1 0
78 79 2 0
78 19 1 0
34 28 1 0
62 51 1 0
71 66 1 0
1 80 1 0
1 81 1 0
1 82 1 0
2 83 1 0
2 84 1 0
3 85 1 0
3 86 1 0
4 87 1 0
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5 90 1 0
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7 93 1 0
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11101 1 0
11102 1 0
12103 1 0
12104 1 0
13105 1 0
13106 1 0
14107 1 0
14108 1 0
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15110 1 0
18111 1 0
19112 1 6
20113 1 0
20114 1 0
21115 1 6
22116 1 0
23117 1 1
24118 1 0
25119 1 0
28120 1 6
29121 1 1
30122 1 0
31123 1 1
32124 1 0
32125 1 0
32126 1 0
33127 1 0
33128 1 0
37129 1 6
38130 1 1
39131 1 0
40132 1 0
40133 1 0
42134 1 0
42135 1 0
44136 1 0
47137 1 1
48138 1 6
49139 1 0
50140 1 0
50141 1 0
52142 1 0
53143 1 0
55144 1 0
61145 1 0
62146 1 0
63147 1 0
66148 1 1
67149 1 0
67150 1 0
68151 1 6
69152 1 0
70153 1 0
70154 1 0
74155 1 6
75156 1 0
75157 1 0
76158 1 0
77159 1 0
M END
PDB for NP0006375 (FR209602)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 13.860 -0.134 1.451 0.00 0.00 C+0 HETATM 2 C UNK 0 14.846 -1.159 1.010 0.00 0.00 C+0 HETATM 3 C UNK 0 14.811 -1.616 -0.400 0.00 0.00 C+0 HETATM 4 C UNK 0 15.047 -0.640 -1.475 0.00 0.00 C+0 HETATM 5 C UNK 0 14.093 0.474 -1.670 0.00 0.00 C+0 HETATM 6 C UNK 0 12.684 0.025 -2.022 0.00 0.00 C+0 HETATM 7 C UNK 0 11.825 1.251 -2.177 0.00 0.00 C+0 HETATM 8 C UNK 0 10.411 0.925 -2.527 0.00 0.00 C+0 HETATM 9 C UNK 0 9.706 0.076 -1.529 0.00 0.00 C+0 HETATM 10 C UNK 0 9.616 0.694 -0.142 0.00 0.00 C+0 HETATM 11 C UNK 0 8.893 1.982 -0.135 0.00 0.00 C+0 HETATM 12 C UNK 0 7.514 2.070 -0.594 0.00 0.00 C+0 HETATM 13 C UNK 0 6.433 1.402 0.137 0.00 0.00 C+0 HETATM 14 C UNK 0 6.526 -0.071 0.258 0.00 0.00 C+0 HETATM 15 C UNK 0 5.265 -0.591 0.954 0.00 0.00 C+0 HETATM 16 C UNK 0 4.033 -0.355 0.223 0.00 0.00 C+0 HETATM 17 O UNK 0 4.057 0.111 -0.943 0.00 0.00 O+0 HETATM 18 N UNK 0 2.739 -0.633 0.774 0.00 0.00 N+0 HETATM 19 C UNK 0 1.513 -0.394 0.037 0.00 0.00 C+0 HETATM 20 C UNK 0 0.745 0.681 0.672 0.00 0.00 C+0 HETATM 21 C UNK 0 1.293 1.504 1.757 0.00 0.00 C+0 HETATM 22 O UNK 0 1.941 0.884 2.783 0.00 0.00 O+0 HETATM 23 C UNK 0 0.169 2.352 2.408 0.00 0.00 C+0 HETATM 24 O UNK 0 -0.670 2.835 1.399 0.00 0.00 O+0 HETATM 25 N UNK 0 -0.526 1.565 3.376 0.00 0.00 N+0 HETATM 26 C UNK 0 -1.464 0.532 3.165 0.00 0.00 C+0 HETATM 27 O UNK 0 -1.249 -0.618 3.708 0.00 0.00 O+0 HETATM 28 C UNK 0 -2.711 0.632 2.357 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.402 -0.745 2.361 0.00 0.00 C+0 HETATM 30 O UNK 0 -4.299 -0.856 1.332 0.00 0.00 O+0 HETATM 31 C UNK 0 -4.067 -0.822 3.724 0.00 0.00 C+0 HETATM 32 C UNK 0 -5.556 -1.119 3.617 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.855 0.535 4.301 0.00 0.00 C+0 HETATM 34 N UNK 0 -3.752 1.366 3.087 0.00 0.00 N+0 HETATM 35 C UNK 0 -4.380 2.527 2.643 0.00 0.00 C+0 HETATM 36 O UNK 0 -4.194 3.533 3.460 0.00 0.00 O+0 HETATM 37 C UNK 0 -5.190 2.813 1.461 0.00 0.00 C+0 HETATM 38 C UNK 0 -6.595 2.346 1.707 0.00 0.00 C+0 HETATM 39 O UNK 0 -6.812 2.611 3.100 0.00 0.00 O+0 HETATM 40 C UNK 0 -7.607 3.276 1.044 0.00 0.00 C+0 HETATM 41 C UNK 0 -8.966 2.760 1.309 0.00 0.00 C+0 HETATM 42 N UNK 0 -9.157 1.556 2.055 0.00 0.00 N+0 HETATM 43 O UNK 0 -9.994 3.349 0.894 0.00 0.00 O+0 HETATM 44 N UNK 0 -4.647 2.579 0.170 0.00 0.00 N+0 HETATM 45 C UNK 0 -5.161 2.173 -1.042 0.00 0.00 C+0 HETATM 46 O UNK 0 -5.277 3.072 -1.964 0.00 0.00 O+0 HETATM 47 C UNK 0 -5.627 0.818 -1.513 0.00 0.00 C+0 HETATM 48 C UNK 0 -6.718 1.048 -2.571 0.00 0.00 C+0 HETATM 49 O UNK 0 -7.747 1.772 -1.883 0.00 0.00 O+0 HETATM 50 C UNK 0 -7.419 -0.211 -2.971 0.00 0.00 C+0 HETATM 51 C UNK 0 -8.220 -0.842 -1.885 0.00 0.00 C+0 HETATM 52 C UNK 0 -7.762 -1.693 -0.929 0.00 0.00 C+0 HETATM 53 C UNK 0 -8.636 -2.257 0.016 0.00 0.00 C+0 HETATM 54 C UNK 0 -9.977 -1.971 0.008 0.00 0.00 C+0 HETATM 55 O UNK 0 -10.843 -2.530 0.942 0.00 0.00 O+0 HETATM 56 C UNK 0 -10.470 -1.103 -0.962 0.00 0.00 C+0 HETATM 57 O UNK 0 -11.819 -0.817 -0.979 0.00 0.00 O+0 HETATM 58 S UNK 0 -12.451 0.487 -0.115 0.00 0.00 S+0 HETATM 59 O UNK 0 -12.013 0.507 1.314 0.00 0.00 O+0 HETATM 60 O UNK 0 -12.066 1.789 -0.767 0.00 0.00 O+0 HETATM 61 O UNK 0 -14.143 0.449 -0.146 0.00 0.00 O+0 HETATM 62 C UNK 0 -9.607 -0.574 -1.858 0.00 0.00 C+0 HETATM 63 N UNK 0 -4.512 0.190 -2.214 0.00 0.00 N+0 HETATM 64 C UNK 0 -4.231 -1.091 -2.649 0.00 0.00 C+0 HETATM 65 O UNK 0 -4.068 -1.203 -3.946 0.00 0.00 O+0 HETATM 66 C UNK 0 -4.076 -2.335 -1.944 0.00 0.00 C+0 HETATM 67 C UNK 0 -4.943 -3.367 -2.722 0.00 0.00 C+0 HETATM 68 C UNK 0 -4.507 -4.628 -2.030 0.00 0.00 C+0 HETATM 69 O UNK 0 -5.412 -4.991 -1.028 0.00 0.00 O+0 HETATM 70 C UNK 0 -3.166 -4.301 -1.355 0.00 0.00 C+0 HETATM 71 N UNK 0 -2.805 -3.047 -2.083 0.00 0.00 N+0 HETATM 72 C UNK 0 -1.620 -2.712 -2.718 0.00 0.00 C+0 HETATM 73 O UNK 0 -1.416 -3.369 -3.832 0.00 0.00 O+0 HETATM 74 C UNK 0 -0.543 -1.755 -2.368 0.00 0.00 C+0 HETATM 75 C UNK 0 -0.973 -0.342 -2.212 0.00 0.00 C+0 HETATM 76 O UNK 0 -1.705 -0.242 -1.038 0.00 0.00 O+0 HETATM 77 N UNK 0 0.297 -2.266 -1.300 0.00 0.00 N+0 HETATM 78 C UNK 0 0.731 -1.667 -0.126 0.00 0.00 C+0 HETATM 79 O UNK 0 0.452 -2.240 0.984 0.00 0.00 O+0 HETATM 80 H UNK 0 13.456 -0.387 2.476 0.00 0.00 H+0 HETATM 81 H UNK 0 14.272 0.906 1.484 0.00 0.00 H+0 HETATM 82 H UNK 0 12.967 -0.111 0.814 0.00 0.00 H+0 HETATM 83 H UNK 0 15.886 -0.809 1.307 0.00 0.00 H+0 HETATM 84 H UNK 0 14.696 -2.057 1.701 0.00 0.00 H+0 HETATM 85 H UNK 0 13.807 -2.137 -0.572 0.00 0.00 H+0 HETATM 86 H UNK 0 15.596 -2.426 -0.500 0.00 0.00 H+0 HETATM 87 H UNK 0 15.155 -1.166 -2.460 0.00 0.00 H+0 HETATM 88 H UNK 0 16.060 -0.179 -1.317 0.00 0.00 H+0 HETATM 89 H UNK 0 14.449 1.022 -2.606 0.00 0.00 H+0 HETATM 90 H UNK 0 14.117 1.168 -0.818 0.00 0.00 H+0 HETATM 91 H UNK 0 12.695 -0.489 -3.029 0.00 0.00 H+0 HETATM 92 H UNK 0 12.243 -0.680 -1.335 0.00 0.00 H+0 HETATM 93 H UNK 0 11.863 1.881 -1.252 0.00 0.00 H+0 HETATM 94 H UNK 0 12.261 1.947 -2.963 0.00 0.00 H+0 HETATM 95 H UNK 0 10.399 0.361 -3.496 0.00 0.00 H+0 HETATM 96 H UNK 0 9.893 1.883 -2.741 0.00 0.00 H+0 HETATM 97 H UNK 0 10.244 -0.886 -1.426 0.00 0.00 H+0 HETATM 98 H UNK 0 8.697 -0.197 -1.904 0.00 0.00 H+0 HETATM 99 H UNK 0 10.719 0.981 0.124 0.00 0.00 H+0 HETATM 100 H UNK 0 9.403 -0.056 0.597 0.00 0.00 H+0 HETATM 101 H UNK 0 9.022 2.411 0.914 0.00 0.00 H+0 HETATM 102 H UNK 0 9.522 2.683 -0.801 0.00 0.00 H+0 HETATM 103 H UNK 0 7.495 1.685 -1.686 0.00 0.00 H+0 HETATM 104 H UNK 0 7.197 3.175 -0.683 0.00 0.00 H+0 HETATM 105 H UNK 0 6.399 1.871 1.199 0.00 0.00 H+0 HETATM 106 H UNK 0 5.409 1.729 -0.245 0.00 0.00 H+0 HETATM 107 H UNK 0 6.750 -0.627 -0.641 0.00 0.00 H+0 HETATM 108 H UNK 0 7.346 -0.291 1.014 0.00 0.00 H+0 HETATM 109 H UNK 0 5.241 -0.197 1.992 0.00 0.00 H+0 HETATM 110 H UNK 0 5.428 -1.686 1.061 0.00 0.00 H+0 HETATM 111 H UNK 0 2.716 -1.022 1.734 0.00 0.00 H+0 HETATM 112 H UNK 0 1.857 -0.011 -0.971 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.215 0.232 1.101 0.00 0.00 H+0 HETATM 114 H UNK 0 0.325 1.386 -0.111 0.00 0.00 H+0 HETATM 115 H UNK 0 1.984 2.289 1.342 0.00 0.00 H+0 HETATM 116 H UNK 0 1.805 1.344 3.637 0.00 0.00 H+0 HETATM 117 H UNK 0 0.602 3.240 2.898 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.343 3.449 1.746 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.320 1.766 4.408 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.557 0.998 1.347 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.661 -1.549 2.303 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.968 -0.438 0.499 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.629 -1.633 4.343 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.687 -2.220 3.587 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.138 -0.692 4.444 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.981 -0.737 2.674 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.892 0.547 4.851 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.615 0.862 5.007 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.341 3.990 1.540 0.00 0.00 H+0 HETATM 130 H UNK 0 -6.816 1.307 1.545 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.233 1.836 3.528 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.379 3.541 0.020 0.00 0.00 H+0 HETATM 133 H UNK 0 -7.583 4.277 1.599 0.00 0.00 H+0 HETATM 134 H UNK 0 -8.796 0.629 1.727 0.00 0.00 H+0 HETATM 135 H UNK 0 -9.670 1.557 2.964 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.567 2.796 0.152 0.00 0.00 H+0 HETATM 137 H UNK 0 -6.052 0.236 -0.720 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.388 1.690 -3.389 0.00 0.00 H+0 HETATM 139 H UNK 0 -8.139 2.428 -2.502 0.00 0.00 H+0 HETATM 140 H UNK 0 -6.665 -0.956 -3.264 0.00 0.00 H+0 HETATM 141 H UNK 0 -8.127 -0.032 -3.829 0.00 0.00 H+0 HETATM 142 H UNK 0 -6.731 -1.942 -0.888 0.00 0.00 H+0 HETATM 143 H UNK 0 -8.198 -2.922 0.744 0.00 0.00 H+0 HETATM 144 H UNK 0 -10.534 -3.161 1.660 0.00 0.00 H+0 HETATM 145 H UNK 0 -14.489 0.793 -0.992 0.00 0.00 H+0 HETATM 146 H UNK 0 -9.965 0.113 -2.630 0.00 0.00 H+0 HETATM 147 H UNK 0 -3.735 0.939 -2.452 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.441 -2.386 -0.910 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.991 -3.148 -2.700 0.00 0.00 H+0 HETATM 150 H UNK 0 -4.507 -3.318 -3.759 0.00 0.00 H+0 HETATM 151 H UNK 0 -4.417 -5.477 -2.736 0.00 0.00 H+0 HETATM 152 H UNK 0 -4.935 -5.066 -0.143 0.00 0.00 H+0 HETATM 153 H UNK 0 -2.525 -5.140 -1.571 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.308 -4.014 -0.314 0.00 0.00 H+0 HETATM 155 H UNK 0 0.152 -1.726 -3.280 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.126 0.380 -2.239 0.00 0.00 H+0 HETATM 157 H UNK 0 -1.631 -0.016 -3.042 0.00 0.00 H+0 HETATM 158 H UNK 0 -1.918 0.719 -0.920 0.00 0.00 H+0 HETATM 159 H UNK 0 0.611 -3.276 -1.478 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 23 115 CONECT 22 21 116 CONECT 23 21 24 25 117 CONECT 24 23 118 CONECT 25 23 26 119 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 34 120 CONECT 29 28 30 31 121 CONECT 30 29 122 CONECT 31 29 32 33 123 CONECT 32 31 124 125 126 CONECT 33 31 34 127 128 CONECT 34 33 35 28 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 44 129 CONECT 38 37 39 40 130 CONECT 39 38 131 CONECT 40 38 41 132 133 CONECT 41 40 42 43 CONECT 42 41 134 135 CONECT 43 41 CONECT 44 37 45 136 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 63 137 CONECT 48 47 49 50 138 CONECT 49 48 139 CONECT 50 48 51 140 141 CONECT 51 50 52 62 CONECT 52 51 53 142 CONECT 53 52 54 143 CONECT 54 53 55 56 CONECT 55 54 144 CONECT 56 54 57 62 CONECT 57 56 58 CONECT 58 57 59 60 61 CONECT 59 58 CONECT 60 58 CONECT 61 58 145 CONECT 62 56 51 146 CONECT 63 47 64 147 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 71 148 CONECT 67 66 68 149 150 CONECT 68 67 69 70 151 CONECT 69 68 152 CONECT 70 68 71 153 154 CONECT 71 70 72 66 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 75 77 155 CONECT 75 74 76 156 157 CONECT 76 75 158 CONECT 77 74 78 159 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 22 CONECT 117 23 CONECT 118 24 CONECT 119 25 CONECT 120 28 CONECT 121 29 CONECT 122 30 CONECT 123 31 CONECT 124 32 CONECT 125 32 CONECT 126 32 CONECT 127 33 CONECT 128 33 CONECT 129 37 CONECT 130 38 CONECT 131 39 CONECT 132 40 CONECT 133 40 CONECT 134 42 CONECT 135 42 CONECT 136 44 CONECT 137 47 CONECT 138 48 CONECT 139 49 CONECT 140 50 CONECT 141 50 CONECT 142 52 CONECT 143 53 CONECT 144 55 CONECT 145 61 CONECT 146 62 CONECT 147 63 CONECT 148 66 CONECT 149 67 CONECT 150 67 CONECT 151 68 CONECT 152 69 CONECT 153 70 CONECT 154 70 CONECT 155 74 CONECT 156 75 CONECT 157 75 CONECT 158 76 CONECT 159 77 MASTER 0 0 0 0 0 0 0 0 159 0 324 0 END SMILES for NP0006375 (FR209602)[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])(O[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])([H])O[H])C([H])([H])[C@@]([H])(O[H])C2([H])[H] INCHI for NP0006375 (FR209602)InChI=1S/C50H80N8O20S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-39(66)52-30-22-36(64)46(70)56-48(72)42-43(67)27(2)24-58(42)50(74)41(35(63)23-38(51)65)55-47(71)40(34(62)19-28-17-18-33(61)37(20-28)78-79(75,76)77)54-45(69)32-21-29(60)25-57(32)49(73)31(26-59)53-44(30)68/h17-18,20,27,29-32,34-36,40-43,46,59-64,67,70H,3-16,19,21-26H2,1-2H3,(H2,51,65)(H,52,66)(H,53,68)(H,54,69)(H,55,71)(H,56,72)(H,75,76,77)/t27-,29+,30-,31-,32-,34-,35+,36+,40-,41+,42-,43-,46-/m1/s1 3D Structure for NP0006375 (FR209602) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C50H80N8O20S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1145.2900 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1144.52096 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | {5-[(2R)-2-[(3S,6R,9R,11S,15R,18R,20S,21R,24R,25R,26R)-3-[(1S)-2-carbamoyl-1-hydroxyethyl]-18-hexadecanamido-11,20,21,25-tetrahydroxy-15-(hydroxymethyl)-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-[(2R)-2-[(3S,6R,9R,11S,15R,18R,20S,21R,24R,25R,26R)-3-[(1S)-2-carbamoyl-1-hydroxyethyl]-18-hexadecanamido-11,20,21,25-tetrahydroxy-15-(hydroxymethyl)-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)NC1CC(O)C(O)NC(=O)C2C(O)C(C)CN2C(=O)C(NC(=O)C(NC(=O)C2CC(O)CN2C(=O)C(CO)NC1=O)C(O)CC1=CC(OS(O)(=O)=O)=C(O)C=C1)C(O)CC(N)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C50H80N8O20S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-39(66)52-30-22-36(64)46(70)56-48(72)42-43(67)27(2)24-58(42)50(74)41(35(63)23-38(51)65)55-47(71)40(34(62)19-28-17-18-33(61)37(20-28)78-79(75,76)77)54-45(69)32-21-29(60)25-57(32)49(73)31(26-59)53-44(30)68/h17-18,20,27,29-32,34-36,40-43,46,59-64,67,70H,3-16,19,21-26H2,1-2H3,(H2,51,65)(H,52,66)(H,53,68)(H,54,69)(H,55,71)(H,56,72)(H,75,76,77) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JXFZOXKIGUVSTD-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | NPA002912 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 8030731 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 9855029 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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