Showing NP-Card for Necthreonin A (NP0016837)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 01:43:05 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:23:49 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0016837 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Necthreonin A | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Necthreonin A is found in Nectriopsis. Based on a literature review very few articles have been published on (2S)-N-[(1S)-1-[({[(1S,2R)-2-hydroxy-1-{[(2S)-1-hydroxy-4-methylpentan-2-yl]-C-hydroxycarbonimidoyl}propyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-1-methylpropyl]-2-({hydroxy[(2S)-1-(2-{[(2S,3S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxyethylidene)amino]-4-methylpentylidene]amino}-2-methylpropylidene)amino]propylidene]amino}-3-methylpentylidene]amino}-2-methylpropanoyl)pyrrolidin-2-yl]methylidene}amino)-4-methylpentanimidic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0016837 (Necthreonin A)
Mrv1652307042107233D
172172 0 0 0 0 999 V2000
-4.4715 0.0556 3.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5169 -0.4737 2.5429 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2917 -0.6831 1.2514 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3825 -1.2438 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0034 0.5345 0.7655 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7482 0.1396 -0.4685 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0757 -0.3050 -0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5495 -0.4046 0.8399 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9918 -0.6615 -1.4331 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7055 0.7692 -1.6891 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0467 -1.5284 -0.9745 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.4260 -1.4000 -1.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8859 -0.4407 -1.8525 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3624 -2.4306 -0.6879 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.9608 -3.2017 -1.8981 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6337 -3.5041 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4160 -1.8317 0.0402 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.3731 -0.8988 -0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4481 -0.4300 -1.5297 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.3768 -0.4143 0.6389 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.1332 -1.4809 1.3155 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.9776 -2.3496 0.4393 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.7065 -3.3690 1.3593 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2004 -3.2109 -0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2312 0.5854 0.0138 N 0 0 0 0 0 0 0 0 0 0 0 0
-15.1588 1.9505 0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.0577 2.9073 -0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3487 2.3429 1.2084 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2074 1.6976 0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1807 2.0168 -0.8856 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4505 2.5614 1.1876 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7396 3.7054 0.5634 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1390 4.4828 1.7539 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7737 4.6085 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6951 3.1915 -0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5799 1.9092 -0.3659 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7432 3.9048 -1.0818 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6888 5.3280 -1.2361 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1859 5.4961 -2.6654 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6099 4.2622 -2.9693 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3550 3.3319 -1.8392 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5792 3.1728 -0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8288 4.1063 -0.1959 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3595 2.0523 -1.0899 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5481 1.6734 -0.3829 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3283 1.6557 1.0995 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2533 0.8330 1.6544 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2160 -0.6266 1.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3644 1.0155 3.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1580 0.4473 -0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0176 0.2029 -2.1579 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8560 -0.4748 -0.1219 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5124 -1.6963 -0.2258 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1687 -2.6788 0.9219 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3348 -2.3988 -1.5386 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8703 -1.7332 -2.7381 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0257 -1.5668 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7310 -1.5522 -1.0858 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5555 -1.4654 1.2202 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9398 -1.4452 1.4765 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7170 -0.4399 0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1571 0.3370 -0.0937 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0917 -0.4176 0.8981 N 0 0 0 0 0 0 0 0 0 0 0 0
12.0497 0.4112 0.2192 C 0 0 2 0 0 0 0 0 0 0 0 0
12.7639 -0.4891 -0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9417 -1.1763 -1.4852 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1310 -0.6175 -0.9379 N 0 0 0 0 0 0 0 0 0 0 0 0
14.7596 -1.5091 -1.8817 C 0 0 2 0 0 0 0 0 0 0 0 0
14.6070 -2.9511 -1.2422 C 0 0 2 0 0 0 0 0 0 0 0 0
13.2861 -3.2711 -1.0683 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1899 -1.4010 -2.1436 C 0 0 1 0 0 0 0 0 0 0 0 0
17.1612 -1.6491 -1.0710 C 0 0 2 0 0 0 0 0 0 0 0 0
17.0840 -0.7641 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5848 -1.5305 -1.6712 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0216 0.9657 1.2147 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2460 1.6843 2.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6650 -0.1102 1.8387 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2429 -0.7213 3.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8999 1.0013 3.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8814 0.1451 4.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6399 0.1637 2.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1679 -1.4859 2.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0760 -1.4429 1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4588 -1.6239 0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8294 -2.1727 -0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1578 -0.5554 -0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8290 0.7458 1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2170 0.2264 -1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6446 -0.8538 -2.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3738 0.8607 -0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8772 1.5011 -1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1723 0.7495 -2.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7576 -2.3772 -0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0818 -3.4991 -2.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4054 -4.1528 -1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7110 -2.6186 -2.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0249 -4.0653 -0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4270 -4.2022 0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0575 -3.1289 0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4870 -2.1563 1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7724 0.1493 1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.7293 -1.1101 2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3784 -2.1798 1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.7766 -1.7931 -0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.3652 -3.9511 0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.3684 -2.8288 2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9995 -4.0419 1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8995 -2.6744 -1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8798 -4.0506 -0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3662 -3.7403 -0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9083 0.2415 -0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.2416 2.5762 -1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.0660 2.9558 0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.6729 3.9256 -0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3688 2.4336 2.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5787 3.7979 2.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9992 4.8871 2.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5514 5.3593 1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7449 4.4917 0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5092 5.6751 0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0416 4.3984 -1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7647 5.6882 -1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1016 5.8663 -0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4416 6.4108 -2.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0412 5.6544 -3.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7059 4.4785 -3.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2240 3.7777 -3.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0975 2.2995 -2.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0373 1.3169 -1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2704 2.5395 -0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2623 1.5414 1.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0453 2.7478 1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 1.3403 1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8852 -1.1577 2.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1727 -0.9605 1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2364 -0.9326 0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1156 0.3270 3.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6952 2.0503 3.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4108 0.8518 3.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9080 -0.0838 0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7276 -3.6179 0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0527 -2.8702 0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2142 -2.1861 1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8771 -3.3870 -1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2487 -2.7067 -1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3397 -0.7572 -2.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6550 -2.4113 -3.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0822 -1.6782 -3.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8668 -1.3604 2.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3676 -2.4554 1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1076 -1.2567 2.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5138 -1.0763 1.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5072 1.1774 -0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7339 0.0102 -0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1525 -1.6521 -2.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1362 -2.8905 -0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1139 -3.6909 -1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9109 -3.9258 -1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4009 -2.1387 -3.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3777 -0.4043 -2.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1066 -2.7245 -0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9835 0.3020 -0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0960 -0.8050 0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3030 -1.0659 0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7356 -2.3594 -2.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7007 -0.5164 -2.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2726 -1.6599 -0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7259 1.6529 0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9024 2.3525 2.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7467 0.9047 2.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4395 2.2410 1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1573 0.2305 2.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
14 12 1 6 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
20 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
5 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
32 35 1 6 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
45 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
53 57 1 1 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
68 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
64 75 1 0 0 0 0
75 76 1 0 0 0 0
75 77 1 0 0 0 0
41 37 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 1 0 0 0
4 84 1 0 0 0 0
4 85 1 0 0 0 0
4 86 1 0 0 0 0
5 87 1 1 0 0 0
6 88 1 0 0 0 0
9 89 1 6 0 0 0
10 90 1 0 0 0 0
10 91 1 0 0 0 0
10 92 1 0 0 0 0
11 93 1 0 0 0 0
15 94 1 0 0 0 0
15 95 1 0 0 0 0
15 96 1 0 0 0 0
16 97 1 0 0 0 0
16 98 1 0 0 0 0
16 99 1 0 0 0 0
17100 1 0 0 0 0
20101 1 1 0 0 0
21102 1 0 0 0 0
21103 1 0 0 0 0
22104 1 6 0 0 0
23105 1 0 0 0 0
23106 1 0 0 0 0
23107 1 0 0 0 0
24108 1 0 0 0 0
24109 1 0 0 0 0
24110 1 0 0 0 0
25111 1 0 0 0 0
27112 1 0 0 0 0
27113 1 0 0 0 0
27114 1 0 0 0 0
31115 1 0 0 0 0
33116 1 0 0 0 0
33117 1 0 0 0 0
33118 1 0 0 0 0
34119 1 0 0 0 0
34120 1 0 0 0 0
34121 1 0 0 0 0
38122 1 0 0 0 0
38123 1 0 0 0 0
39124 1 0 0 0 0
39125 1 0 0 0 0
40126 1 0 0 0 0
40127 1 0 0 0 0
41128 1 6 0 0 0
44129 1 0 0 0 0
45130 1 1 0 0 0
46131 1 0 0 0 0
46132 1 0 0 0 0
47133 1 6 0 0 0
48134 1 0 0 0 0
48135 1 0 0 0 0
48136 1 0 0 0 0
49137 1 0 0 0 0
49138 1 0 0 0 0
49139 1 0 0 0 0
52140 1 0 0 0 0
54141 1 0 0 0 0
54142 1 0 0 0 0
54143 1 0 0 0 0
55144 1 0 0 0 0
55145 1 0 0 0 0
56146 1 0 0 0 0
56147 1 0 0 0 0
56148 1 0 0 0 0
59149 1 0 0 0 0
60150 1 0 0 0 0
60151 1 0 0 0 0
63152 1 0 0 0 0
64153 1 6 0 0 0
67154 1 0 0 0 0
68155 1 6 0 0 0
69156 1 0 0 0 0
69157 1 0 0 0 0
70158 1 0 0 0 0
71159 1 0 0 0 0
71160 1 0 0 0 0
72161 1 1 0 0 0
73162 1 0 0 0 0
73163 1 0 0 0 0
73164 1 0 0 0 0
74165 1 0 0 0 0
74166 1 0 0 0 0
74167 1 0 0 0 0
75168 1 6 0 0 0
76169 1 0 0 0 0
76170 1 0 0 0 0
76171 1 0 0 0 0
77172 1 0 0 0 0
M END
3D MOL for NP0016837 (Necthreonin A)
RDKit 3D
172172 0 0 0 0 0 0 0 0999 V2000
-4.4715 0.0556 3.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5169 -0.4737 2.5429 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2917 -0.6831 1.2514 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3825 -1.2438 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0034 0.5345 0.7655 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7482 0.1396 -0.4685 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0757 -0.3050 -0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5495 -0.4046 0.8399 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9918 -0.6615 -1.4331 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7055 0.7692 -1.6891 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0467 -1.5284 -0.9745 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.4260 -1.4000 -1.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8859 -0.4407 -1.8525 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3624 -2.4306 -0.6879 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.9608 -3.2017 -1.8981 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6337 -3.5041 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4160 -1.8317 0.0402 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.3731 -0.8988 -0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4481 -0.4300 -1.5297 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.3768 -0.4143 0.6389 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.1332 -1.4809 1.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.9776 -2.3496 0.4393 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.7065 -3.3690 1.3593 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2004 -3.2109 -0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2312 0.5854 0.0138 N 0 0 0 0 0 0 0 0 0 0 0 0
-15.1588 1.9505 0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.0577 2.9073 -0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3487 2.3429 1.2084 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2074 1.6976 0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1807 2.0168 -0.8856 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4505 2.5614 1.1876 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7396 3.7054 0.5634 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1390 4.4828 1.7539 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.3283 1.6557 1.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2160 -0.6266 1.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3644 1.0155 3.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1580 0.4473 -0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.2623 1.5414 1.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0453 2.7478 1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 1.3403 1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1727 -0.9605 1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.1156 0.3270 3.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6952 2.0503 3.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4108 0.8518 3.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
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14.1573 0.2305 2.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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7 9 1 0
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9 11 1 0
11 12 1 0
12 13 2 0
14 12 1 6
14 15 1 0
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17 18 1 0
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17100 1 0
20101 1 1
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33118 1 0
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34120 1 0
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40126 1 0
40127 1 0
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74165 1 0
74166 1 0
74167 1 0
75168 1 6
76169 1 0
76170 1 0
76171 1 0
77172 1 0
M END
3D SDF for NP0016837 (Necthreonin A)
Mrv1652307042107233D
172172 0 0 0 0 999 V2000
-4.4715 0.0556 3.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5169 -0.4737 2.5429 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2917 -0.6831 1.2514 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.0034 0.5345 0.7655 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7482 0.1396 -0.4685 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0757 -0.3050 -0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.9918 -0.6615 -1.4331 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7055 0.7692 -1.6891 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.4260 -1.4000 -1.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
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-11.3624 -2.4306 -0.6879 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.9608 -3.2017 -1.8981 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6337 -3.5041 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.8288 4.1063 -0.1959 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.5481 1.6734 -0.3829 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3283 1.6557 1.0995 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2533 0.8330 1.6544 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2160 -0.6266 1.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3644 1.0155 3.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1580 0.4473 -0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.7310 -1.5522 -1.0858 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.9398 -1.4452 1.4765 C 0 0 2 0 0 0 0 0 0 0 0 0
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9.1571 0.3370 -0.0937 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0917 -0.4176 0.8981 N 0 0 0 0 0 0 0 0 0 0 0 0
12.0497 0.4112 0.2192 C 0 0 2 0 0 0 0 0 0 0 0 0
12.7639 -0.4891 -0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.1310 -0.6175 -0.9379 N 0 0 0 0 0 0 0 0 0 0 0 0
14.7596 -1.5091 -1.8817 C 0 0 2 0 0 0 0 0 0 0 0 0
14.6070 -2.9511 -1.2422 C 0 0 2 0 0 0 0 0 0 0 0 0
13.2861 -3.2711 -1.0683 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1899 -1.4010 -2.1436 C 0 0 1 0 0 0 0 0 0 0 0 0
17.1612 -1.6491 -1.0710 C 0 0 2 0 0 0 0 0 0 0 0 0
17.0840 -0.7641 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.0216 0.9657 1.2147 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2460 1.6843 2.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6650 -0.1102 1.8387 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2429 -0.7213 3.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
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-15.7293 -1.1101 2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
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-15.9995 -4.0419 1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8995 -2.6744 -1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8798 -4.0506 -0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3662 -3.7403 -0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9083 0.2415 -0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.2416 2.5762 -1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.0660 2.9558 0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.6729 3.9256 -0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3688 2.4336 2.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5787 3.7979 2.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9992 4.8871 2.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5514 5.3593 1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7449 4.4917 0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5092 5.6751 0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0416 4.3984 -1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7647 5.6882 -1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1016 5.8663 -0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4416 6.4108 -2.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0412 5.6544 -3.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7059 4.4785 -3.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2240 3.7777 -3.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0975 2.2995 -2.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0373 1.3169 -1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2704 2.5395 -0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2623 1.5414 1.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0453 2.7478 1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 1.3403 1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8852 -1.1577 2.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1727 -0.9605 1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2364 -0.9326 0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1156 0.3270 3.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6952 2.0503 3.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4108 0.8518 3.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9080 -0.0838 0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7276 -3.6179 0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0527 -2.8702 0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2142 -2.1861 1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8771 -3.3870 -1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2487 -2.7067 -1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3397 -0.7572 -2.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6550 -2.4113 -3.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0822 -1.6782 -3.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8668 -1.3604 2.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3676 -2.4554 1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1076 -1.2567 2.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5138 -1.0763 1.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5072 1.1774 -0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7339 0.0102 -0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1525 -1.6521 -2.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1362 -2.8905 -0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1139 -3.6909 -1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9109 -3.9258 -1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4009 -2.1387 -3.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3777 -0.4043 -2.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1066 -2.7245 -0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9835 0.3020 -0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0960 -0.8050 0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3030 -1.0659 0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7356 -2.3594 -2.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7007 -0.5164 -2.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2726 -1.6599 -0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7259 1.6529 0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9024 2.3525 2.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7467 0.9047 2.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4395 2.2410 1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1573 0.2305 2.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
14 12 1 6 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
20 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
5 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
32 35 1 6 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
45 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
53 57 1 1 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
68 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
64 75 1 0 0 0 0
75 76 1 0 0 0 0
75 77 1 0 0 0 0
41 37 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 1 0 0 0
4 84 1 0 0 0 0
4 85 1 0 0 0 0
4 86 1 0 0 0 0
5 87 1 1 0 0 0
6 88 1 0 0 0 0
9 89 1 6 0 0 0
10 90 1 0 0 0 0
10 91 1 0 0 0 0
10 92 1 0 0 0 0
11 93 1 0 0 0 0
15 94 1 0 0 0 0
15 95 1 0 0 0 0
15 96 1 0 0 0 0
16 97 1 0 0 0 0
16 98 1 0 0 0 0
16 99 1 0 0 0 0
17100 1 0 0 0 0
20101 1 1 0 0 0
21102 1 0 0 0 0
21103 1 0 0 0 0
22104 1 6 0 0 0
23105 1 0 0 0 0
23106 1 0 0 0 0
23107 1 0 0 0 0
24108 1 0 0 0 0
24109 1 0 0 0 0
24110 1 0 0 0 0
25111 1 0 0 0 0
27112 1 0 0 0 0
27113 1 0 0 0 0
27114 1 0 0 0 0
31115 1 0 0 0 0
33116 1 0 0 0 0
33117 1 0 0 0 0
33118 1 0 0 0 0
34119 1 0 0 0 0
34120 1 0 0 0 0
34121 1 0 0 0 0
38122 1 0 0 0 0
38123 1 0 0 0 0
39124 1 0 0 0 0
39125 1 0 0 0 0
40126 1 0 0 0 0
40127 1 0 0 0 0
41128 1 6 0 0 0
44129 1 0 0 0 0
45130 1 1 0 0 0
46131 1 0 0 0 0
46132 1 0 0 0 0
47133 1 6 0 0 0
48134 1 0 0 0 0
48135 1 0 0 0 0
48136 1 0 0 0 0
49137 1 0 0 0 0
49138 1 0 0 0 0
49139 1 0 0 0 0
52140 1 0 0 0 0
54141 1 0 0 0 0
54142 1 0 0 0 0
54143 1 0 0 0 0
55144 1 0 0 0 0
55145 1 0 0 0 0
56146 1 0 0 0 0
56147 1 0 0 0 0
56148 1 0 0 0 0
59149 1 0 0 0 0
60150 1 0 0 0 0
60151 1 0 0 0 0
63152 1 0 0 0 0
64153 1 6 0 0 0
67154 1 0 0 0 0
68155 1 6 0 0 0
69156 1 0 0 0 0
69157 1 0 0 0 0
70158 1 0 0 0 0
71159 1 0 0 0 0
71160 1 0 0 0 0
72161 1 1 0 0 0
73162 1 0 0 0 0
73163 1 0 0 0 0
73164 1 0 0 0 0
74165 1 0 0 0 0
74166 1 0 0 0 0
74167 1 0 0 0 0
75168 1 6 0 0 0
76169 1 0 0 0 0
76170 1 0 0 0 0
76171 1 0 0 0 0
77172 1 0 0 0 0
M END
> <DATABASE_ID>
NP0016837
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@](N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C53H95N11O13/c1-18-31(9)40(60-42(69)32(10)55-48(75)51(13,14)61-43(70)36(24-29(5)6)56-34(12)67)47(74)62-52(15,16)50(77)64-22-20-21-38(64)45(72)58-37(25-30(7)8)44(71)63-53(17,19-2)49(76)54-26-39(68)59-41(33(11)66)46(73)57-35(27-65)23-28(3)4/h28-33,35-38,40-41,65-66H,18-27H2,1-17H3,(H,54,76)(H,55,75)(H,56,67)(H,57,73)(H,58,72)(H,59,68)(H,60,69)(H,61,70)(H,62,74)(H,63,71)/t31-,32-,33+,35-,36-,37-,38-,40-,41-,53-/m0/s1
> <INCHI_KEY>
OUYPVHQJZQZJSV-SJEQYAIMSA-N
> <FORMULA>
C53H95N11O13
> <MOLECULAR_WEIGHT>
1094.407
> <EXACT_MASS>
1093.711082163
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
172
> <JCHEM_AVERAGE_POLARIZABILITY>
121.29574508877899
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-{[(2S)-1-{2-[(2S,3S)-2-[(2S)-2-{2-[(2S)-2-acetamido-4-methylpentanamido]-2-methylpropanamido}propanamido]-3-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-N-[(1S)-1-[({[(1S,2R)-2-hydroxy-1-{[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}propyl]carbamoyl}methyl)carbamoyl]-1-methylpropyl]-4-methylpentanamide
> <ALOGPS_LOGP>
2.37
> <JCHEM_LOGP>
-0.4565484213333336
> <ALOGPS_LOGS>
-4.72
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.857545955518248
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.472211513108538
> <JCHEM_POLAR_SURFACE_AREA>
351.77
> <JCHEM_REFRACTIVITY>
285.4867000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
31
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.09e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2S)-1-{2-[(2S,3S)-2-[(2S)-2-{2-[(2S)-2-acetamido-4-methylpentanamido]-2-methylpropanamido}propanamido]-3-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-N-[(1S)-1-[({[(1S,2R)-2-hydroxy-1-{[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}propyl]carbamoyl}methyl)carbamoyl]-1-methylpropyl]-4-methylpentanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0016837 (Necthreonin A)
RDKit 3D
172172 0 0 0 0 0 0 0 0999 V2000
-4.4715 0.0556 3.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5169 -0.4737 2.5429 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2917 -0.6831 1.2514 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3825 -1.2438 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0034 0.5345 0.7655 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7482 0.1396 -0.4685 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0757 -0.3050 -0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5495 -0.4046 0.8399 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9918 -0.6615 -1.4331 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7055 0.7692 -1.6891 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0467 -1.5284 -0.9745 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.4260 -1.4000 -1.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8859 -0.4407 -1.8525 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3624 -2.4306 -0.6879 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.9608 -3.2017 -1.8981 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6337 -3.5041 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4160 -1.8317 0.0402 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.3731 -0.8988 -0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4481 -0.4300 -1.5297 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.3768 -0.4143 0.6389 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.1332 -1.4809 1.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.9776 -2.3496 0.4393 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.7065 -3.3690 1.3593 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2004 -3.2109 -0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2312 0.5854 0.0138 N 0 0 0 0 0 0 0 0 0 0 0 0
-15.1588 1.9505 0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.0577 2.9073 -0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3487 2.3429 1.2084 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2074 1.6976 0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1807 2.0168 -0.8856 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4505 2.5614 1.1876 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7396 3.7054 0.5634 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1390 4.4828 1.7539 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7737 4.6085 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6951 3.1915 -0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5799 1.9092 -0.3659 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7432 3.9048 -1.0818 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6888 5.3280 -1.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1859 5.4961 -2.6654 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6099 4.2622 -2.9693 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3550 3.3319 -1.8392 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5792 3.1728 -0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8288 4.1063 -0.1959 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3595 2.0523 -1.0899 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5481 1.6734 -0.3829 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3283 1.6557 1.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2533 0.8330 1.6544 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2160 -0.6266 1.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3644 1.0155 3.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1580 0.4473 -0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0176 0.2029 -2.1579 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8560 -0.4748 -0.1219 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5124 -1.6963 -0.2258 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1687 -2.6788 0.9219 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3348 -2.3988 -1.5386 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8703 -1.7332 -2.7381 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0257 -1.5668 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7310 -1.5522 -1.0858 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5555 -1.4654 1.2202 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9398 -1.4452 1.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7170 -0.4399 0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1571 0.3370 -0.0937 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0917 -0.4176 0.8981 N 0 0 0 0 0 0 0 0 0 0 0 0
12.0497 0.4112 0.2192 C 0 0 2 0 0 0 0 0 0 0 0 0
12.7639 -0.4891 -0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9417 -1.1763 -1.4852 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1310 -0.6175 -0.9379 N 0 0 0 0 0 0 0 0 0 0 0 0
14.7596 -1.5091 -1.8817 C 0 0 2 0 0 0 0 0 0 0 0 0
14.6070 -2.9511 -1.2422 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2861 -3.2711 -1.0683 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1899 -1.4010 -2.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1612 -1.6491 -1.0710 C 0 0 2 0 0 0 0 0 0 0 0 0
17.0840 -0.7641 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5848 -1.5305 -1.6712 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0216 0.9657 1.2147 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2460 1.6843 2.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6650 -0.1102 1.8387 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2429 -0.7213 3.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8999 1.0013 3.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8814 0.1451 4.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6399 0.1637 2.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1679 -1.4859 2.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0760 -1.4429 1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4588 -1.6239 0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8294 -2.1727 -0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1578 -0.5554 -0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8290 0.7458 1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2170 0.2264 -1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6446 -0.8538 -2.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3738 0.8607 -0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8772 1.5011 -1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1723 0.7495 -2.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7576 -2.3772 -0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0818 -3.4991 -2.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4054 -4.1528 -1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7110 -2.6186 -2.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0249 -4.0653 -0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4270 -4.2022 0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0575 -3.1289 0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4870 -2.1563 1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7724 0.1493 1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.7293 -1.1101 2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3784 -2.1798 1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.7766 -1.7931 -0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.3652 -3.9511 0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.3684 -2.8288 2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9995 -4.0419 1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0016837 (Necthreonin A)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 -4.471 0.056 3.591 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.517 -0.474 2.543 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.292 -0.683 1.251 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.382 -1.244 0.179 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.003 0.535 0.766 0.00 0.00 C+0 HETATM 6 N UNK 0 -5.748 0.140 -0.469 0.00 0.00 N+0 HETATM 7 C UNK 0 -7.076 -0.305 -0.369 0.00 0.00 C+0 HETATM 8 O UNK 0 -7.550 -0.405 0.840 0.00 0.00 O+0 HETATM 9 C UNK 0 -7.992 -0.662 -1.433 0.00 0.00 C+0 HETATM 10 C UNK 0 -8.706 0.769 -1.689 0.00 0.00 C+0 HETATM 11 N UNK 0 -9.047 -1.528 -0.975 0.00 0.00 N+0 HETATM 12 C UNK 0 -10.426 -1.400 -1.213 0.00 0.00 C+0 HETATM 13 O UNK 0 -10.886 -0.441 -1.853 0.00 0.00 O+0 HETATM 14 C UNK 0 -11.362 -2.431 -0.688 0.00 0.00 C+0 HETATM 15 C UNK 0 -11.961 -3.202 -1.898 0.00 0.00 C+0 HETATM 16 C UNK 0 -10.634 -3.504 0.101 0.00 0.00 C+0 HETATM 17 N UNK 0 -12.416 -1.832 0.040 0.00 0.00 N+0 HETATM 18 C UNK 0 -13.373 -0.899 -0.367 0.00 0.00 C+0 HETATM 19 O UNK 0 -13.448 -0.430 -1.530 0.00 0.00 O+0 HETATM 20 C UNK 0 -14.377 -0.414 0.639 0.00 0.00 C+0 HETATM 21 C UNK 0 -15.133 -1.481 1.315 0.00 0.00 C+0 HETATM 22 C UNK 0 -15.978 -2.350 0.439 0.00 0.00 C+0 HETATM 23 C UNK 0 -16.706 -3.369 1.359 0.00 0.00 C+0 HETATM 24 C UNK 0 -15.200 -3.211 -0.521 0.00 0.00 C+0 HETATM 25 N UNK 0 -15.231 0.585 0.014 0.00 0.00 N+0 HETATM 26 C UNK 0 -15.159 1.950 0.353 0.00 0.00 C+0 HETATM 27 C UNK 0 -16.058 2.907 -0.321 0.00 0.00 C+0 HETATM 28 O UNK 0 -14.349 2.343 1.208 0.00 0.00 O+0 HETATM 29 C UNK 0 -4.207 1.698 0.380 0.00 0.00 C+0 HETATM 30 O UNK 0 -4.181 2.017 -0.886 0.00 0.00 O+0 HETATM 31 N UNK 0 -3.450 2.561 1.188 0.00 0.00 N+0 HETATM 32 C UNK 0 -2.740 3.705 0.563 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.139 4.483 1.754 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.774 4.609 -0.047 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.695 3.192 -0.291 0.00 0.00 C+0 HETATM 36 O UNK 0 -1.580 1.909 -0.366 0.00 0.00 O+0 HETATM 37 N UNK 0 -0.743 3.905 -1.082 0.00 0.00 N+0 HETATM 38 C UNK 0 -0.689 5.328 -1.236 0.00 0.00 C+0 HETATM 39 C UNK 0 -0.186 5.496 -2.665 0.00 0.00 C+0 HETATM 40 C UNK 0 0.610 4.262 -2.969 0.00 0.00 C+0 HETATM 41 C UNK 0 0.355 3.332 -1.839 0.00 0.00 C+0 HETATM 42 C UNK 0 1.579 3.173 -0.991 0.00 0.00 C+0 HETATM 43 O UNK 0 1.829 4.106 -0.196 0.00 0.00 O+0 HETATM 44 N UNK 0 2.360 2.052 -1.090 0.00 0.00 N+0 HETATM 45 C UNK 0 3.548 1.673 -0.383 0.00 0.00 C+0 HETATM 46 C UNK 0 3.328 1.656 1.099 0.00 0.00 C+0 HETATM 47 C UNK 0 2.253 0.833 1.654 0.00 0.00 C+0 HETATM 48 C UNK 0 2.216 -0.627 1.430 0.00 0.00 C+0 HETATM 49 C UNK 0 2.364 1.016 3.199 0.00 0.00 C+0 HETATM 50 C UNK 0 4.158 0.447 -0.892 0.00 0.00 C+0 HETATM 51 O UNK 0 4.018 0.203 -2.158 0.00 0.00 O+0 HETATM 52 N UNK 0 4.856 -0.475 -0.122 0.00 0.00 N+0 HETATM 53 C UNK 0 5.512 -1.696 -0.226 0.00 0.00 C+0 HETATM 54 C UNK 0 5.169 -2.679 0.922 0.00 0.00 C+0 HETATM 55 C UNK 0 5.335 -2.399 -1.539 0.00 0.00 C+0 HETATM 56 C UNK 0 5.870 -1.733 -2.738 0.00 0.00 C+0 HETATM 57 C UNK 0 7.026 -1.567 -0.092 0.00 0.00 C+0 HETATM 58 O UNK 0 7.731 -1.552 -1.086 0.00 0.00 O+0 HETATM 59 N UNK 0 7.556 -1.465 1.220 0.00 0.00 N+0 HETATM 60 C UNK 0 8.940 -1.445 1.476 0.00 0.00 C+0 HETATM 61 C UNK 0 9.717 -0.440 0.701 0.00 0.00 C+0 HETATM 62 O UNK 0 9.157 0.337 -0.094 0.00 0.00 O+0 HETATM 63 N UNK 0 11.092 -0.418 0.898 0.00 0.00 N+0 HETATM 64 C UNK 0 12.050 0.411 0.219 0.00 0.00 C+0 HETATM 65 C UNK 0 12.764 -0.489 -0.774 0.00 0.00 C+0 HETATM 66 O UNK 0 11.942 -1.176 -1.485 0.00 0.00 O+0 HETATM 67 N UNK 0 14.131 -0.618 -0.938 0.00 0.00 N+0 HETATM 68 C UNK 0 14.760 -1.509 -1.882 0.00 0.00 C+0 HETATM 69 C UNK 0 14.607 -2.951 -1.242 0.00 0.00 C+0 HETATM 70 O UNK 0 13.286 -3.271 -1.068 0.00 0.00 O+0 HETATM 71 C UNK 0 16.190 -1.401 -2.144 0.00 0.00 C+0 HETATM 72 C UNK 0 17.161 -1.649 -1.071 0.00 0.00 C+0 HETATM 73 C UNK 0 17.084 -0.764 0.120 0.00 0.00 C+0 HETATM 74 C UNK 0 18.585 -1.531 -1.671 0.00 0.00 C+0 HETATM 75 C UNK 0 13.022 0.966 1.215 0.00 0.00 C+0 HETATM 76 C UNK 0 12.246 1.684 2.288 0.00 0.00 C+0 HETATM 77 O UNK 0 13.665 -0.110 1.839 0.00 0.00 O+0 HETATM 78 H UNK 0 -5.243 -0.721 3.842 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.900 1.001 3.287 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.881 0.145 4.552 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.640 0.164 2.443 0.00 0.00 H+0 HETATM 82 H UNK 0 -3.168 -1.486 2.889 0.00 0.00 H+0 HETATM 83 H UNK 0 -5.076 -1.443 1.468 0.00 0.00 H+0 HETATM 84 H UNK 0 -2.459 -1.624 0.703 0.00 0.00 H+0 HETATM 85 H UNK 0 -3.829 -2.173 -0.274 0.00 0.00 H+0 HETATM 86 H UNK 0 -3.158 -0.555 -0.643 0.00 0.00 H+0 HETATM 87 H UNK 0 -5.829 0.746 1.500 0.00 0.00 H+0 HETATM 88 H UNK 0 -5.217 0.226 -1.351 0.00 0.00 H+0 HETATM 89 H UNK 0 -7.645 -0.854 -2.423 0.00 0.00 H+0 HETATM 90 H UNK 0 -9.374 0.861 -0.834 0.00 0.00 H+0 HETATM 91 H UNK 0 -7.877 1.501 -1.647 0.00 0.00 H+0 HETATM 92 H UNK 0 -9.172 0.750 -2.661 0.00 0.00 H+0 HETATM 93 H UNK 0 -8.758 -2.377 -0.381 0.00 0.00 H+0 HETATM 94 H UNK 0 -11.082 -3.499 -2.517 0.00 0.00 H+0 HETATM 95 H UNK 0 -12.405 -4.153 -1.522 0.00 0.00 H+0 HETATM 96 H UNK 0 -12.711 -2.619 -2.425 0.00 0.00 H+0 HETATM 97 H UNK 0 -10.025 -4.065 -0.670 0.00 0.00 H+0 HETATM 98 H UNK 0 -11.427 -4.202 0.454 0.00 0.00 H+0 HETATM 99 H UNK 0 -10.057 -3.129 0.940 0.00 0.00 H+0 HETATM 100 H UNK 0 -12.487 -2.156 1.076 0.00 0.00 H+0 HETATM 101 H UNK 0 -13.772 0.149 1.417 0.00 0.00 H+0 HETATM 102 H UNK 0 -15.729 -1.110 2.195 0.00 0.00 H+0 HETATM 103 H UNK 0 -14.378 -2.180 1.802 0.00 0.00 H+0 HETATM 104 H UNK 0 -16.777 -1.793 -0.085 0.00 0.00 H+0 HETATM 105 H UNK 0 -17.365 -3.951 0.661 0.00 0.00 H+0 HETATM 106 H UNK 0 -17.368 -2.829 2.054 0.00 0.00 H+0 HETATM 107 H UNK 0 -15.999 -4.042 1.841 0.00 0.00 H+0 HETATM 108 H UNK 0 -14.899 -2.674 -1.415 0.00 0.00 H+0 HETATM 109 H UNK 0 -15.880 -4.051 -0.892 0.00 0.00 H+0 HETATM 110 H UNK 0 -14.366 -3.740 -0.052 0.00 0.00 H+0 HETATM 111 H UNK 0 -15.908 0.242 -0.691 0.00 0.00 H+0 HETATM 112 H UNK 0 -16.242 2.576 -1.360 0.00 0.00 H+0 HETATM 113 H UNK 0 -17.066 2.956 0.175 0.00 0.00 H+0 HETATM 114 H UNK 0 -15.673 3.926 -0.370 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.369 2.434 2.190 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.579 3.798 2.409 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.999 4.887 2.345 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.551 5.359 1.417 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.745 4.492 0.562 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.509 5.675 0.167 0.00 0.00 H+0 HETATM 121 H UNK 0 -4.042 4.398 -1.087 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.765 5.688 -1.246 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.102 5.866 -0.488 0.00 0.00 H+0 HETATM 124 H UNK 0 0.442 6.411 -2.663 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.041 5.654 -3.366 0.00 0.00 H+0 HETATM 126 H UNK 0 1.706 4.479 -3.055 0.00 0.00 H+0 HETATM 127 H UNK 0 0.224 3.778 -3.920 0.00 0.00 H+0 HETATM 128 H UNK 0 0.098 2.300 -2.194 0.00 0.00 H+0 HETATM 129 H UNK 0 2.037 1.317 -1.819 0.00 0.00 H+0 HETATM 130 H UNK 0 4.270 2.539 -0.552 0.00 0.00 H+0 HETATM 131 H UNK 0 4.262 1.541 1.681 0.00 0.00 H+0 HETATM 132 H UNK 0 3.045 2.748 1.364 0.00 0.00 H+0 HETATM 133 H UNK 0 1.276 1.340 1.439 0.00 0.00 H+0 HETATM 134 H UNK 0 2.885 -1.158 2.105 0.00 0.00 H+0 HETATM 135 H UNK 0 1.173 -0.961 1.762 0.00 0.00 H+0 HETATM 136 H UNK 0 2.236 -0.933 0.370 0.00 0.00 H+0 HETATM 137 H UNK 0 3.116 0.327 3.612 0.00 0.00 H+0 HETATM 138 H UNK 0 2.695 2.050 3.440 0.00 0.00 H+0 HETATM 139 H UNK 0 1.411 0.852 3.699 0.00 0.00 H+0 HETATM 140 H UNK 0 4.908 -0.084 0.954 0.00 0.00 H+0 HETATM 141 H UNK 0 5.728 -3.618 0.799 0.00 0.00 H+0 HETATM 142 H UNK 0 4.053 -2.870 0.745 0.00 0.00 H+0 HETATM 143 H UNK 0 5.214 -2.186 1.881 0.00 0.00 H+0 HETATM 144 H UNK 0 5.877 -3.387 -1.424 0.00 0.00 H+0 HETATM 145 H UNK 0 4.249 -2.707 -1.694 0.00 0.00 H+0 HETATM 146 H UNK 0 6.340 -0.757 -2.637 0.00 0.00 H+0 HETATM 147 H UNK 0 6.655 -2.411 -3.257 0.00 0.00 H+0 HETATM 148 H UNK 0 5.082 -1.678 -3.550 0.00 0.00 H+0 HETATM 149 H UNK 0 6.867 -1.360 2.051 0.00 0.00 H+0 HETATM 150 H UNK 0 9.368 -2.455 1.216 0.00 0.00 H+0 HETATM 151 H UNK 0 9.108 -1.257 2.579 0.00 0.00 H+0 HETATM 152 H UNK 0 11.514 -1.076 1.642 0.00 0.00 H+0 HETATM 153 H UNK 0 11.507 1.177 -0.354 0.00 0.00 H+0 HETATM 154 H UNK 0 14.734 0.010 -0.323 0.00 0.00 H+0 HETATM 155 H UNK 0 14.152 -1.652 -2.805 0.00 0.00 H+0 HETATM 156 H UNK 0 15.136 -2.890 -0.281 0.00 0.00 H+0 HETATM 157 H UNK 0 15.114 -3.691 -1.906 0.00 0.00 H+0 HETATM 158 H UNK 0 12.911 -3.926 -1.707 0.00 0.00 H+0 HETATM 159 H UNK 0 16.401 -2.139 -3.009 0.00 0.00 H+0 HETATM 160 H UNK 0 16.378 -0.404 -2.657 0.00 0.00 H+0 HETATM 161 H UNK 0 17.107 -2.724 -0.753 0.00 0.00 H+0 HETATM 162 H UNK 0 16.983 0.302 -0.140 0.00 0.00 H+0 HETATM 163 H UNK 0 18.096 -0.805 0.672 0.00 0.00 H+0 HETATM 164 H UNK 0 16.303 -1.066 0.843 0.00 0.00 H+0 HETATM 165 H UNK 0 18.736 -2.359 -2.359 0.00 0.00 H+0 HETATM 166 H UNK 0 18.701 -0.516 -2.087 0.00 0.00 H+0 HETATM 167 H UNK 0 19.273 -1.660 -0.791 0.00 0.00 H+0 HETATM 168 H UNK 0 13.726 1.653 0.691 0.00 0.00 H+0 HETATM 169 H UNK 0 12.902 2.353 2.869 0.00 0.00 H+0 HETATM 170 H UNK 0 11.747 0.905 2.909 0.00 0.00 H+0 HETATM 171 H UNK 0 11.440 2.241 1.767 0.00 0.00 H+0 HETATM 172 H UNK 0 14.157 0.231 2.607 0.00 0.00 H+0 CONECT 1 2 78 79 80 CONECT 2 1 3 81 82 CONECT 3 2 4 5 83 CONECT 4 3 84 85 86 CONECT 5 3 6 29 87 CONECT 6 5 7 88 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 11 89 CONECT 10 9 90 91 92 CONECT 11 9 12 93 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 16 17 CONECT 15 14 94 95 96 CONECT 16 14 97 98 99 CONECT 17 14 18 100 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 25 101 CONECT 21 20 22 102 103 CONECT 22 21 23 24 104 CONECT 23 22 105 106 107 CONECT 24 22 108 109 110 CONECT 25 20 26 111 CONECT 26 25 27 28 CONECT 27 26 112 113 114 CONECT 28 26 CONECT 29 5 30 31 CONECT 30 29 CONECT 31 29 32 115 CONECT 32 31 33 34 35 CONECT 33 32 116 117 118 CONECT 34 32 119 120 121 CONECT 35 32 36 37 CONECT 36 35 CONECT 37 35 38 41 CONECT 38 37 39 122 123 CONECT 39 38 40 124 125 CONECT 40 39 41 126 127 CONECT 41 40 42 37 128 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 129 CONECT 45 44 46 50 130 CONECT 46 45 47 131 132 CONECT 47 46 48 49 133 CONECT 48 47 134 135 136 CONECT 49 47 137 138 139 CONECT 50 45 51 52 CONECT 51 50 CONECT 52 50 53 140 CONECT 53 52 54 55 57 CONECT 54 53 141 142 143 CONECT 55 53 56 144 145 CONECT 56 55 146 147 148 CONECT 57 53 58 59 CONECT 58 57 CONECT 59 57 60 149 CONECT 60 59 61 150 151 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 152 CONECT 64 63 65 75 153 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 154 CONECT 68 67 69 71 155 CONECT 69 68 70 156 157 CONECT 70 69 158 CONECT 71 68 72 159 160 CONECT 72 71 73 74 161 CONECT 73 72 162 163 164 CONECT 74 72 165 166 167 CONECT 75 64 76 77 168 CONECT 76 75 169 170 171 CONECT 77 75 172 CONECT 78 1 CONECT 79 1 CONECT 80 1 CONECT 81 2 CONECT 82 2 CONECT 83 3 CONECT 84 4 CONECT 85 4 CONECT 86 4 CONECT 87 5 CONECT 88 6 CONECT 89 9 CONECT 90 10 CONECT 91 10 CONECT 92 10 CONECT 93 11 CONECT 94 15 CONECT 95 15 CONECT 96 15 CONECT 97 16 CONECT 98 16 CONECT 99 16 CONECT 100 17 CONECT 101 20 CONECT 102 21 CONECT 103 21 CONECT 104 22 CONECT 105 23 CONECT 106 23 CONECT 107 23 CONECT 108 24 CONECT 109 24 CONECT 110 24 CONECT 111 25 CONECT 112 27 CONECT 113 27 CONECT 114 27 CONECT 115 31 CONECT 116 33 CONECT 117 33 CONECT 118 33 CONECT 119 34 CONECT 120 34 CONECT 121 34 CONECT 122 38 CONECT 123 38 CONECT 124 39 CONECT 125 39 CONECT 126 40 CONECT 127 40 CONECT 128 41 CONECT 129 44 CONECT 130 45 CONECT 131 46 CONECT 132 46 CONECT 133 47 CONECT 134 48 CONECT 135 48 CONECT 136 48 CONECT 137 49 CONECT 138 49 CONECT 139 49 CONECT 140 52 CONECT 141 54 CONECT 142 54 CONECT 143 54 CONECT 144 55 CONECT 145 55 CONECT 146 56 CONECT 147 56 CONECT 148 56 CONECT 149 59 CONECT 150 60 CONECT 151 60 CONECT 152 63 CONECT 153 64 CONECT 154 67 CONECT 155 68 CONECT 156 69 CONECT 157 69 CONECT 158 70 CONECT 159 71 CONECT 160 71 CONECT 161 72 CONECT 162 73 CONECT 163 73 CONECT 164 73 CONECT 165 74 CONECT 166 74 CONECT 167 74 CONECT 168 75 CONECT 169 76 CONECT 170 76 CONECT 171 76 CONECT 172 77 MASTER 0 0 0 0 0 0 0 0 172 0 344 0 END SMILES for NP0016837 (Necthreonin A)[H]OC([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@](N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0016837 (Necthreonin A)InChI=1S/C53H95N11O13/c1-18-31(9)40(60-42(69)32(10)55-48(75)51(13,14)61-43(70)36(24-29(5)6)56-34(12)67)47(74)62-52(15,16)50(77)64-22-20-21-38(64)45(72)58-37(25-30(7)8)44(71)63-53(17,19-2)49(76)54-26-39(68)59-41(33(11)66)46(73)57-35(27-65)23-28(3)4/h28-33,35-38,40-41,65-66H,18-27H2,1-17H3,(H,54,76)(H,55,75)(H,56,67)(H,57,73)(H,58,72)(H,59,68)(H,60,69)(H,61,70)(H,62,74)(H,63,71)/t31-,32-,33+,35-,36-,37-,38-,40-,41-,53-/m0/s1 3D Structure for NP0016837 (Necthreonin A) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C53H95N11O13 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1094.4070 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1093.71108 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-{[(2S)-1-{2-[(2S,3S)-2-[(2S)-2-{2-[(2S)-2-acetamido-4-methylpentanamido]-2-methylpropanamido}propanamido]-3-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-N-[(1S)-1-[({[(1S,2R)-2-hydroxy-1-{[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}propyl]carbamoyl}methyl)carbamoyl]-1-methylpropyl]-4-methylpentanamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-{[(2S)-1-{2-[(2S,3S)-2-[(2S)-2-{2-[(2S)-2-acetamido-4-methylpentanamido]-2-methylpropanamido}propanamido]-3-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-N-[(1S)-1-[({[(1S,2R)-2-hydroxy-1-{[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}propyl]carbamoyl}methyl)carbamoyl]-1-methylpropyl]-4-methylpentanamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@](C)(CC)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CO)CC(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H95N11O13/c1-18-31(9)40(60-42(69)32(10)55-48(75)51(13,14)61-43(70)36(24-29(5)6)56-34(12)67)47(74)62-52(15,16)50(77)64-22-20-21-38(64)45(72)58-37(25-30(7)8)44(71)63-53(17,19-2)49(76)54-26-39(68)59-41(33(11)66)46(73)57-35(27-65)23-28(3)4/h28-33,35-38,40-41,65-66H,18-27H2,1-17H3,(H,54,76)(H,55,75)(H,56,67)(H,57,73)(H,58,72)(H,59,68)(H,60,69)(H,61,70)(H,62,74)(H,63,71)/t31-,32-,33+,35-,36-,37-,38-,40-,41-,53-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OUYPVHQJZQZJSV-SJEQYAIMSA-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 | NPA023604 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78442254 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139590861 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
