Showing NP-Card for Oligostatin E (NP0021822)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:04:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:37:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021822 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Oligostatin E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Oligostatin E is found in Streptomyces, Streptomyces myxogenes and Streptomyces myxogenes nov. sp. SF-1130. Based on a literature review very few articles have been published on (2R,3R,4S,5R)-4-{[(2R,3R,4R,5S,6S)-5-{[(2R,3S,4R,5S,6S)-5-{[(2R,3R,4R,5S,6S)-5-{[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(1R,2S,3R,4R,5R,6R)-2,3,6-trihydroxy-5-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,5,6-tetrahydroxyhexanal. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021822 (Oligostatin E)
Mrv1652307042108023D
153158 0 0 0 0 999 V2000
3.1700 1.0019 1.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1202 1.6101 0.2147 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6162 1.6806 -1.0845 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4565 0.4845 -1.7334 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1686 0.0920 -1.7534 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5628 -0.0813 -2.9613 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2559 0.5344 -3.2307 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2381 1.6122 -2.3325 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8197 1.2286 -1.1569 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7772 -0.3175 -3.5828 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9962 -1.4194 -2.8426 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0580 -1.3692 -1.9783 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9549 -2.4007 -2.1222 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2881 -1.9837 -2.7217 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3382 -0.4902 -2.7950 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3517 0.1849 -1.6065 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3434 -2.5042 -2.0686 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5195 -2.3480 -0.7320 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2865 -1.1968 -0.5760 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4552 -1.4011 0.1153 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6718 -1.3875 -0.7883 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4153 -0.5987 -2.0453 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4600 -0.8251 -2.9854 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8165 -1.0578 -0.2167 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9772 -0.2739 0.8637 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.1617 0.4774 0.8292 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0430 0.1960 1.8342 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.2775 1.5437 2.5234 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.0423 2.0482 2.9944 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.2416 1.5051 3.6524 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.8073 0.6738 4.6654 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.4174 -0.2460 1.3141 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.1629 -0.6922 2.4450 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.3589 -1.3840 0.3420 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.7138 -1.8181 0.2008 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.0110 -0.9073 -1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7682 -1.0689 -1.9663 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7654 0.4591 1.2460 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4349 1.5806 0.5001 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5562 -0.4615 1.2516 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4998 -1.1440 2.4999 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2343 -2.4015 0.0178 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3483 -3.2708 1.1486 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1552 -3.0953 -0.8069 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5543 -4.4104 -1.0281 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2468 -1.9644 -2.1425 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4775 -1.4662 -0.8974 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3796 -1.6031 -3.0889 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0718 -1.8588 -4.4222 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5231 -0.4590 -1.2865 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8929 -1.3468 -2.3009 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8138 0.3495 -1.0079 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0499 1.2540 -2.0437 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5355 1.0876 0.2926 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5344 2.1147 0.4414 N 0 0 2 0 0 0 0 0 0 0 0 0
6.5074 2.8366 1.6755 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8309 1.8987 2.8167 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3588 2.4286 4.0494 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3354 1.7465 2.9891 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5741 0.4594 3.4514 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0191 1.8936 1.6497 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3750 1.5624 1.7371 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6964 0.4666 0.9370 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1372 -0.5765 1.7518 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8524 -1.7695 1.0834 C 0 0 2 0 0 0 0 0 0 0 0 0
11.3392 -2.8963 1.9429 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0991 -4.1222 1.3423 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5324 -1.7436 -0.2791 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6181 -1.7059 -1.3277 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4625 -0.5685 -0.4226 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5729 -0.7357 0.4074 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7742 0.7370 -0.0639 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2526 1.2652 -1.2512 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8604 3.3069 1.1813 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0249 4.2056 1.5543 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1876 3.7336 0.9893 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5603 3.9174 1.6442 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2359 4.9414 0.7516 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9037 1.6710 2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1901 0.7821 0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5214 0.0201 1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1926 2.7016 0.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7218 0.6916 -2.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3153 0.1065 -3.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4085 1.1039 -4.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5305 2.4286 -2.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0513 2.1593 -2.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2546 1.4746 -0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2406 -2.2782 -3.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5179 -3.1055 -2.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3177 -2.4135 -3.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2994 -0.2073 -3.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4775 -0.0745 -3.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0234 1.1147 -1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1031 -3.2376 -0.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3399 -2.4593 0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7814 -2.5027 -1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4392 -0.8378 -2.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4292 0.4835 -1.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0315 -0.7469 -3.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1774 -0.9778 1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7635 -0.5147 2.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6218 2.2832 1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0749 3.0479 2.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2511 2.5620 4.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2544 1.2740 3.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4201 1.2003 5.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0017 0.5712 0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6487 -1.3555 2.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7775 -2.2395 0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1078 -1.9189 1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0907 -0.4115 -1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7970 0.8266 2.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2256 2.1114 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6054 0.1613 1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4831 -0.3896 3.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9082 -1.4485 0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4526 -2.7563 1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2239 -3.0734 -0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3838 -4.6529 -0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2374 -3.0862 -2.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0553 -1.8328 -0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3221 -2.1189 -2.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8871 -2.8235 -4.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3387 -1.0542 -0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5610 -0.9909 -3.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6626 -0.3352 -0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5319 0.8818 -2.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6231 0.2914 1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3640 2.7870 -0.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5038 3.2656 1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3929 0.9102 2.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0994 1.6907 4.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7369 2.4435 3.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1069 0.3560 4.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5646 1.1593 0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8038 0.0842 0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7326 -1.8496 0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7591 -2.8524 2.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4086 -2.7791 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7466 -3.9714 0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1164 -2.6669 -0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8893 -1.0283 -1.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7886 -0.5363 -1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4213 -0.7661 -0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5451 1.4464 0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2870 1.3856 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7949 3.2719 0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1352 4.2553 2.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8126 5.2060 1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7639 4.4628 0.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6436 4.4116 2.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5054 5.4624 1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
7 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
14 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
21 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
27 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 37 2 0 0 0 0
25 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
18 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
11 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
4 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
65 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
61 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
74 77 1 0 0 0 0
77 78 1 0 0 0 0
54 2 1 0 0 0 0
77 56 1 0 0 0 0
48 6 1 0 0 0 0
72 63 1 0 0 0 0
44 13 1 0 0 0 0
40 20 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
2 82 1 1 0 0 0
4 83 1 6 0 0 0
6 84 1 6 0 0 0
7 85 1 6 0 0 0
8 86 1 0 0 0 0
8 87 1 0 0 0 0
9 88 1 0 0 0 0
11 89 1 6 0 0 0
13 90 1 6 0 0 0
14 91 1 6 0 0 0
15 92 1 0 0 0 0
15 93 1 0 0 0 0
16 94 1 0 0 0 0
18 95 1 1 0 0 0
20 96 1 1 0 0 0
21 97 1 6 0 0 0
22 98 1 0 0 0 0
22 99 1 0 0 0 0
23100 1 0 0 0 0
25101 1 1 0 0 0
27102 1 1 0 0 0
28103 1 6 0 0 0
29104 1 0 0 0 0
30105 1 0 0 0 0
30106 1 0 0 0 0
31107 1 0 0 0 0
32108 1 6 0 0 0
33109 1 0 0 0 0
34110 1 1 0 0 0
35111 1 0 0 0 0
36112 1 0 0 0 0
38113 1 1 0 0 0
39114 1 0 0 0 0
40115 1 1 0 0 0
41116 1 0 0 0 0
42117 1 1 0 0 0
43118 1 0 0 0 0
44119 1 1 0 0 0
45120 1 0 0 0 0
46121 1 1 0 0 0
47122 1 0 0 0 0
48123 1 1 0 0 0
49124 1 0 0 0 0
50125 1 1 0 0 0
51126 1 0 0 0 0
52127 1 1 0 0 0
53128 1 0 0 0 0
54129 1 1 0 0 0
55130 1 0 0 0 0
56131 1 1 0 0 0
57132 1 6 0 0 0
58133 1 0 0 0 0
59134 1 1 0 0 0
60135 1 0 0 0 0
61136 1 6 0 0 0
63137 1 6 0 0 0
65138 1 6 0 0 0
66139 1 0 0 0 0
66140 1 0 0 0 0
67141 1 0 0 0 0
68142 1 6 0 0 0
69143 1 0 0 0 0
70144 1 6 0 0 0
71145 1 0 0 0 0
72146 1 1 0 0 0
73147 1 0 0 0 0
74148 1 6 0 0 0
75149 1 0 0 0 0
75150 1 0 0 0 0
76151 1 0 0 0 0
77152 1 1 0 0 0
78153 1 0 0 0 0
M END
3D MOL for NP0021822 (Oligostatin E)
RDKit 3D
153158 0 0 0 0 0 0 0 0999 V2000
3.1700 1.0019 1.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1202 1.6101 0.2147 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6162 1.6806 -1.0845 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4565 0.4845 -1.7334 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1686 0.0920 -1.7534 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5628 -0.0813 -2.9613 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2559 0.5344 -3.2307 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2381 1.6122 -2.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8197 1.2286 -1.1569 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7772 -0.3175 -3.5828 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9962 -1.4194 -2.8426 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0580 -1.3692 -1.9783 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9549 -2.4007 -2.1222 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2881 -1.9837 -2.7217 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3382 -0.4902 -2.7950 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3517 0.1849 -1.6065 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3434 -2.5042 -2.0686 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5195 -2.3480 -0.7320 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2865 -1.1968 -0.5760 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4552 -1.4011 0.1153 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6718 -1.3875 -0.7883 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4153 -0.5987 -2.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4600 -0.8251 -2.9854 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8165 -1.0578 -0.2167 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9772 -0.2739 0.8637 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.1617 0.4774 0.8292 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0430 0.1960 1.8342 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.2775 1.5437 2.5234 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.0423 2.0482 2.9944 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.2416 1.5051 3.6524 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8073 0.6738 4.6654 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.4174 -0.2460 1.3141 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.1629 -0.6922 2.4450 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.3589 -1.3840 0.3420 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.7138 -1.8181 0.2008 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.0110 -0.9073 -1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7682 -1.0689 -1.9663 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7654 0.4591 1.2460 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4349 1.5806 0.5001 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5562 -0.4615 1.2516 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4998 -1.1440 2.4999 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2343 -2.4015 0.0178 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3483 -3.2708 1.1486 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1552 -3.0953 -0.8069 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5543 -4.4104 -1.0281 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2468 -1.9644 -2.1425 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4775 -1.4662 -0.8974 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3796 -1.6031 -3.0889 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0718 -1.8588 -4.4222 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5231 -0.4590 -1.2865 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8929 -1.3468 -2.3009 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8138 0.3495 -1.0079 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0499 1.2540 -2.0437 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5355 1.0876 0.2926 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5344 2.1147 0.4414 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5074 2.8366 1.6755 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8309 1.8987 2.8167 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3588 2.4286 4.0494 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3354 1.7465 2.9891 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5741 0.4594 3.4514 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0191 1.8936 1.6497 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3750 1.5624 1.7371 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6964 0.4666 0.9370 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1372 -0.5765 1.7518 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8524 -1.7695 1.0834 C 0 0 2 0 0 0 0 0 0 0 0 0
11.3392 -2.8963 1.9429 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0991 -4.1222 1.3423 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5324 -1.7436 -0.2791 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6181 -1.7059 -1.3277 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4625 -0.5685 -0.4226 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5729 -0.7357 0.4074 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7742 0.7370 -0.0639 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2526 1.2652 -1.2512 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8604 3.3069 1.1813 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0249 4.2056 1.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1876 3.7336 0.9893 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5603 3.9174 1.6442 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2359 4.9414 0.7516 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9037 1.6710 2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1901 0.7821 0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5214 0.0201 1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1926 2.7016 0.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7218 0.6916 -2.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3153 0.1065 -3.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4085 1.1039 -4.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5305 2.4286 -2.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0513 2.1593 -2.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2546 1.4746 -0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2406 -2.2782 -3.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5179 -3.1055 -2.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3177 -2.4135 -3.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2994 -0.2073 -3.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4775 -0.0745 -3.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0234 1.1147 -1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1031 -3.2376 -0.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3399 -2.4593 0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7814 -2.5027 -1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4392 -0.8378 -2.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4292 0.4835 -1.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0315 -0.7469 -3.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1774 -0.9778 1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7635 -0.5147 2.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6218 2.2832 1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0749 3.0479 2.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2511 2.5620 4.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2544 1.2740 3.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4201 1.2003 5.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0017 0.5712 0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6487 -1.3555 2.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7775 -2.2395 0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1078 -1.9189 1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0907 -0.4115 -1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7970 0.8266 2.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2256 2.1114 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6054 0.1613 1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4831 -0.3896 3.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9082 -1.4485 0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4526 -2.7563 1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2239 -3.0734 -0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3838 -4.6529 -0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2374 -3.0862 -2.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0553 -1.8328 -0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3221 -2.1189 -2.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8871 -2.8235 -4.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3387 -1.0542 -0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5610 -0.9909 -3.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6626 -0.3352 -0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5319 0.8818 -2.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6231 0.2914 1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3640 2.7870 -0.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5038 3.2656 1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3929 0.9102 2.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0994 1.6907 4.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7369 2.4435 3.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1069 0.3560 4.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5646 1.1593 0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8038 0.0842 0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7326 -1.8496 0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7591 -2.8524 2.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4086 -2.7791 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7466 -3.9714 0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1164 -2.6669 -0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8893 -1.0283 -1.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7886 -0.5363 -1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4213 -0.7661 -0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5451 1.4464 0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2870 1.3856 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7949 3.2719 0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1352 4.2553 2.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8126 5.2060 1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7639 4.4628 0.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6436 4.4116 2.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5054 5.4624 1.1832 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
7 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
14 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
21 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
27 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
34 36 1 0
36 37 2 0
25 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
18 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
11 46 1 0
46 47 1 0
46 48 1 0
48 49 1 0
4 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
57 59 1 0
59 60 1 0
59 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
65 68 1 0
68 69 1 0
68 70 1 0
70 71 1 0
70 72 1 0
72 73 1 0
61 74 1 0
74 75 1 0
75 76 1 0
74 77 1 0
77 78 1 0
54 2 1 0
77 56 1 0
48 6 1 0
72 63 1 0
44 13 1 0
40 20 1 0
1 79 1 0
1 80 1 0
1 81 1 0
2 82 1 1
4 83 1 6
6 84 1 6
7 85 1 6
8 86 1 0
8 87 1 0
9 88 1 0
11 89 1 6
13 90 1 6
14 91 1 6
15 92 1 0
15 93 1 0
16 94 1 0
18 95 1 1
20 96 1 1
21 97 1 6
22 98 1 0
22 99 1 0
23100 1 0
25101 1 1
27102 1 1
28103 1 6
29104 1 0
30105 1 0
30106 1 0
31107 1 0
32108 1 6
33109 1 0
34110 1 1
35111 1 0
36112 1 0
38113 1 1
39114 1 0
40115 1 1
41116 1 0
42117 1 1
43118 1 0
44119 1 1
45120 1 0
46121 1 1
47122 1 0
48123 1 1
49124 1 0
50125 1 1
51126 1 0
52127 1 1
53128 1 0
54129 1 1
55130 1 0
56131 1 1
57132 1 6
58133 1 0
59134 1 1
60135 1 0
61136 1 6
63137 1 6
65138 1 6
66139 1 0
66140 1 0
67141 1 0
68142 1 6
69143 1 0
70144 1 6
71145 1 0
72146 1 1
73147 1 0
74148 1 6
75149 1 0
75150 1 0
76151 1 0
77152 1 1
78153 1 0
M END
3D SDF for NP0021822 (Oligostatin E)
Mrv1652307042108023D
153158 0 0 0 0 999 V2000
3.1700 1.0019 1.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1202 1.6101 0.2147 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6162 1.6806 -1.0845 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4565 0.4845 -1.7334 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1686 0.0920 -1.7534 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5628 -0.0813 -2.9613 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2559 0.5344 -3.2307 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2381 1.6122 -2.3325 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8197 1.2286 -1.1569 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7772 -0.3175 -3.5828 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9962 -1.4194 -2.8426 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0580 -1.3692 -1.9783 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9549 -2.4007 -2.1222 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2881 -1.9837 -2.7217 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3382 -0.4902 -2.7950 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3517 0.1849 -1.6065 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3434 -2.5042 -2.0686 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5195 -2.3480 -0.7320 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2865 -1.1968 -0.5760 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4552 -1.4011 0.1153 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6718 -1.3875 -0.7883 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4153 -0.5987 -2.0453 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4600 -0.8251 -2.9854 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8165 -1.0578 -0.2167 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9772 -0.2739 0.8637 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.1617 0.4774 0.8292 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0430 0.1960 1.8342 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.2775 1.5437 2.5234 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.0423 2.0482 2.9944 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.2416 1.5051 3.6524 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.8073 0.6738 4.6654 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.4174 -0.2460 1.3141 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.1629 -0.6922 2.4450 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.3589 -1.3840 0.3420 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.7138 -1.8181 0.2008 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.0110 -0.9073 -1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7682 -1.0689 -1.9663 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7654 0.4591 1.2460 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4349 1.5806 0.5001 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5562 -0.4615 1.2516 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4998 -1.1440 2.4999 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2343 -2.4015 0.0178 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3483 -3.2708 1.1486 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1552 -3.0953 -0.8069 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5543 -4.4104 -1.0281 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2468 -1.9644 -2.1425 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4775 -1.4662 -0.8974 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3796 -1.6031 -3.0889 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0718 -1.8588 -4.4222 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5231 -0.4590 -1.2865 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8929 -1.3468 -2.3009 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8138 0.3495 -1.0079 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0499 1.2540 -2.0437 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5355 1.0876 0.2926 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5344 2.1147 0.4414 N 0 0 2 0 0 0 0 0 0 0 0 0
6.5074 2.8366 1.6755 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8309 1.8987 2.8167 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3588 2.4286 4.0494 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3354 1.7465 2.9891 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5741 0.4594 3.4514 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0191 1.8936 1.6497 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3750 1.5624 1.7371 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6964 0.4666 0.9370 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1372 -0.5765 1.7518 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8524 -1.7695 1.0834 C 0 0 2 0 0 0 0 0 0 0 0 0
11.3392 -2.8963 1.9429 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0991 -4.1222 1.3423 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5324 -1.7436 -0.2791 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6181 -1.7059 -1.3277 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4625 -0.5685 -0.4226 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5729 -0.7357 0.4074 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7742 0.7370 -0.0639 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2526 1.2652 -1.2512 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8604 3.3069 1.1813 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0249 4.2056 1.5543 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1876 3.7336 0.9893 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5603 3.9174 1.6442 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2359 4.9414 0.7516 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9037 1.6710 2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1901 0.7821 0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5214 0.0201 1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1926 2.7016 0.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7218 0.6916 -2.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3153 0.1065 -3.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4085 1.1039 -4.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5305 2.4286 -2.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0513 2.1593 -2.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2546 1.4746 -0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2406 -2.2782 -3.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5179 -3.1055 -2.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3177 -2.4135 -3.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2994 -0.2073 -3.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4775 -0.0745 -3.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0234 1.1147 -1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1031 -3.2376 -0.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3399 -2.4593 0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7814 -2.5027 -1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4392 -0.8378 -2.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4292 0.4835 -1.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0315 -0.7469 -3.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1774 -0.9778 1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7635 -0.5147 2.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6218 2.2832 1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0749 3.0479 2.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2511 2.5620 4.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2544 1.2740 3.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4201 1.2003 5.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0017 0.5712 0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6487 -1.3555 2.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7775 -2.2395 0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1078 -1.9189 1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0907 -0.4115 -1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7970 0.8266 2.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2256 2.1114 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6054 0.1613 1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4831 -0.3896 3.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9082 -1.4485 0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4526 -2.7563 1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2239 -3.0734 -0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3838 -4.6529 -0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2374 -3.0862 -2.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0553 -1.8328 -0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3221 -2.1189 -2.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8871 -2.8235 -4.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3387 -1.0542 -0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5610 -0.9909 -3.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6626 -0.3352 -0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5319 0.8818 -2.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6231 0.2914 1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3640 2.7870 -0.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5038 3.2656 1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3929 0.9102 2.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0994 1.6907 4.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7369 2.4435 3.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1069 0.3560 4.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5646 1.1593 0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8038 0.0842 0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7326 -1.8496 0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7591 -2.8524 2.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4086 -2.7791 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7466 -3.9714 0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1164 -2.6669 -0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8893 -1.0283 -1.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7886 -0.5363 -1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4213 -0.7661 -0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5451 1.4464 0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2870 1.3856 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7949 3.2719 0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1352 4.2553 2.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8126 5.2060 1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7639 4.4628 0.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6436 4.4116 2.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5054 5.4624 1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
7 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
14 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
21 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
27 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 37 2 0 0 0 0
25 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
18 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
11 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
4 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
65 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
61 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
74 77 1 0 0 0 0
77 78 1 0 0 0 0
54 2 1 0 0 0 0
77 56 1 0 0 0 0
48 6 1 0 0 0 0
72 63 1 0 0 0 0
44 13 1 0 0 0 0
40 20 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
2 82 1 1 0 0 0
4 83 1 6 0 0 0
6 84 1 6 0 0 0
7 85 1 6 0 0 0
8 86 1 0 0 0 0
8 87 1 0 0 0 0
9 88 1 0 0 0 0
11 89 1 6 0 0 0
13 90 1 6 0 0 0
14 91 1 6 0 0 0
15 92 1 0 0 0 0
15 93 1 0 0 0 0
16 94 1 0 0 0 0
18 95 1 1 0 0 0
20 96 1 1 0 0 0
21 97 1 6 0 0 0
22 98 1 0 0 0 0
22 99 1 0 0 0 0
23100 1 0 0 0 0
25101 1 1 0 0 0
27102 1 1 0 0 0
28103 1 6 0 0 0
29104 1 0 0 0 0
30105 1 0 0 0 0
30106 1 0 0 0 0
31107 1 0 0 0 0
32108 1 6 0 0 0
33109 1 0 0 0 0
34110 1 1 0 0 0
35111 1 0 0 0 0
36112 1 0 0 0 0
38113 1 1 0 0 0
39114 1 0 0 0 0
40115 1 1 0 0 0
41116 1 0 0 0 0
42117 1 1 0 0 0
43118 1 0 0 0 0
44119 1 1 0 0 0
45120 1 0 0 0 0
46121 1 1 0 0 0
47122 1 0 0 0 0
48123 1 1 0 0 0
49124 1 0 0 0 0
50125 1 1 0 0 0
51126 1 0 0 0 0
52127 1 1 0 0 0
53128 1 0 0 0 0
54129 1 1 0 0 0
55130 1 0 0 0 0
56131 1 1 0 0 0
57132 1 6 0 0 0
58133 1 0 0 0 0
59134 1 1 0 0 0
60135 1 0 0 0 0
61136 1 6 0 0 0
63137 1 6 0 0 0
65138 1 6 0 0 0
66139 1 0 0 0 0
66140 1 0 0 0 0
67141 1 0 0 0 0
68142 1 6 0 0 0
69143 1 0 0 0 0
70144 1 6 0 0 0
71145 1 0 0 0 0
72146 1 1 0 0 0
73147 1 0 0 0 0
74148 1 6 0 0 0
75149 1 0 0 0 0
75150 1 0 0 0 0
76151 1 0 0 0 0
77152 1 1 0 0 0
78153 1 0 0 0 0
M END
> <DATABASE_ID>
NP0021822
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[C@@]1([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@@]3([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(N([H])[C@@]5([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@]([H])(C([H])([H])O[H])[C@@]5([H])O[H])[C@]([H])(O[H])[C@]4([H])O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])C([H])=O
> <INCHI_IDENTIFIER>
InChI=1S/C43H75NO34/c1-9-17(44-18-19(54)10(2-45)34(25(60)23(18)58)74-40-30(65)24(59)21(56)13(5-48)70-40)22(57)29(64)39(69-9)76-36-14(6-49)72-42(32(67)27(36)62)78-38-16(8-51)73-43(33(68)28(38)63)77-37-15(7-50)71-41(31(66)26(37)61)75-35(12(53)4-47)20(55)11(52)3-46/h3,9-45,47-68H,2,4-8H2,1H3/t9-,10+,11-,12+,13+,14-,15-,16-,17-,18+,19+,20+,21+,22-,23-,24-,25+,26+,27+,28+,29-,30+,31+,32+,33-,34+,35-,36+,37+,38+,39+,40-,41+,42+,43+/m0/s1
> <INCHI_KEY>
OZSZRVSEBYWMLY-BQGBALGUSA-N
> <FORMULA>
C43H75NO34
> <MOLECULAR_WEIGHT>
1150.046
> <EXACT_MASS>
1149.417048499
> <JCHEM_ACCEPTOR_COUNT>
35
> <JCHEM_ATOM_COUNT>
153
> <JCHEM_AVERAGE_POLARIZABILITY>
108.54904092754307
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
24
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R,4S,5R)-4-{[(2R,3R,4R,5S,6S)-5-{[(2R,3S,4R,5S,6S)-5-{[(2R,3R,4R,5S,6S)-5-{[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(1R,2S,3R,4R,5R,6R)-2,3,6-trihydroxy-5-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,5,6-tetrahydroxyhexanal
> <ALOGPS_LOGP>
-2.62
> <JCHEM_LOGP>
-14.31934403633333
> <ALOGPS_LOGS>
-1.01
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.980396715737216
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.600969419373332
> <JCHEM_PKA_STRONGEST_BASIC>
7.655409915148573
> <JCHEM_POLAR_SURFACE_AREA>
586.6900000000002
> <JCHEM_REFRACTIVITY>
236.7014000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.13e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R)-4-{[(2R,3R,4R,5S,6S)-5-{[(2R,3S,4R,5S,6S)-5-{[(2R,3R,4R,5S,6S)-5-{[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(1R,2S,3R,4R,5R,6R)-2,3,6-trihydroxy-5-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,5,6-tetrahydroxyhexanal
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021822 (Oligostatin E)
RDKit 3D
153158 0 0 0 0 0 0 0 0999 V2000
3.1700 1.0019 1.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1202 1.6101 0.2147 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6162 1.6806 -1.0845 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4565 0.4845 -1.7334 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1686 0.0920 -1.7534 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5628 -0.0813 -2.9613 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2559 0.5344 -3.2307 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2381 1.6122 -2.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8197 1.2286 -1.1569 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7772 -0.3175 -3.5828 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9962 -1.4194 -2.8426 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0580 -1.3692 -1.9783 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9549 -2.4007 -2.1222 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2881 -1.9837 -2.7217 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3382 -0.4902 -2.7950 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3517 0.1849 -1.6065 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3434 -2.5042 -2.0686 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5195 -2.3480 -0.7320 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2865 -1.1968 -0.5760 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4552 -1.4011 0.1153 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6718 -1.3875 -0.7883 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4153 -0.5987 -2.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4600 -0.8251 -2.9854 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8165 -1.0578 -0.2167 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9772 -0.2739 0.8637 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.1617 0.4774 0.8292 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0430 0.1960 1.8342 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.2775 1.5437 2.5234 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.0423 2.0482 2.9944 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.2416 1.5051 3.6524 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8073 0.6738 4.6654 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.4174 -0.2460 1.3141 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.1629 -0.6922 2.4450 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.3589 -1.3840 0.3420 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.7138 -1.8181 0.2008 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.0110 -0.9073 -1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7682 -1.0689 -1.9663 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7654 0.4591 1.2460 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4349 1.5806 0.5001 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5562 -0.4615 1.2516 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4998 -1.1440 2.4999 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2343 -2.4015 0.0178 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3483 -3.2708 1.1486 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1552 -3.0953 -0.8069 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5543 -4.4104 -1.0281 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2468 -1.9644 -2.1425 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4775 -1.4662 -0.8974 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3796 -1.6031 -3.0889 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0718 -1.8588 -4.4222 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5231 -0.4590 -1.2865 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8929 -1.3468 -2.3009 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8138 0.3495 -1.0079 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0499 1.2540 -2.0437 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5355 1.0876 0.2926 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5344 2.1147 0.4414 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5074 2.8366 1.6755 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8309 1.8987 2.8167 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3588 2.4286 4.0494 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3354 1.7465 2.9891 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5741 0.4594 3.4514 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0191 1.8936 1.6497 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3750 1.5624 1.7371 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6964 0.4666 0.9370 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1372 -0.5765 1.7518 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8524 -1.7695 1.0834 C 0 0 2 0 0 0 0 0 0 0 0 0
11.3392 -2.8963 1.9429 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0991 -4.1222 1.3423 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5324 -1.7436 -0.2791 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6181 -1.7059 -1.3277 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4625 -0.5685 -0.4226 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5729 -0.7357 0.4074 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7742 0.7370 -0.0639 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2526 1.2652 -1.2512 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8604 3.3069 1.1813 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0249 4.2056 1.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1876 3.7336 0.9893 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5603 3.9174 1.6442 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2359 4.9414 0.7516 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9037 1.6710 2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1901 0.7821 0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5214 0.0201 1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1926 2.7016 0.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7218 0.6916 -2.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3153 0.1065 -3.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4085 1.1039 -4.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5305 2.4286 -2.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0513 2.1593 -2.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2546 1.4746 -0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2406 -2.2782 -3.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5179 -3.1055 -2.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3177 -2.4135 -3.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2994 -0.2073 -3.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4775 -0.0745 -3.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0234 1.1147 -1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1031 -3.2376 -0.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3399 -2.4593 0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7814 -2.5027 -1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4392 -0.8378 -2.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4292 0.4835 -1.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0315 -0.7469 -3.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1774 -0.9778 1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7635 -0.5147 2.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6218 2.2832 1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0749 3.0479 2.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2511 2.5620 4.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2544 1.2740 3.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4201 1.2003 5.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0017 0.5712 0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6487 -1.3555 2.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7775 -2.2395 0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1078 -1.9189 1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0907 -0.4115 -1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7970 0.8266 2.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2256 2.1114 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6054 0.1613 1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4831 -0.3896 3.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9082 -1.4485 0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4526 -2.7563 1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2239 -3.0734 -0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3838 -4.6529 -0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2374 -3.0862 -2.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0553 -1.8328 -0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3221 -2.1189 -2.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8871 -2.8235 -4.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3387 -1.0542 -0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5610 -0.9909 -3.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6626 -0.3352 -0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5319 0.8818 -2.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6231 0.2914 1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3640 2.7870 -0.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5038 3.2656 1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3929 0.9102 2.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0994 1.6907 4.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7369 2.4435 3.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1069 0.3560 4.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5646 1.1593 0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8038 0.0842 0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7326 -1.8496 0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7591 -2.8524 2.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4086 -2.7791 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7466 -3.9714 0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1164 -2.6669 -0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8893 -1.0283 -1.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7886 -0.5363 -1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4213 -0.7661 -0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5451 1.4464 0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2870 1.3856 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7949 3.2719 0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1352 4.2553 2.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8126 5.2060 1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7639 4.4628 0.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6436 4.4116 2.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5054 5.4624 1.1832 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
7 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
14 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
21 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
27 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
34 36 1 0
36 37 2 0
25 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
18 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
11 46 1 0
46 47 1 0
46 48 1 0
48 49 1 0
4 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
57 59 1 0
59 60 1 0
59 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
65 68 1 0
68 69 1 0
68 70 1 0
70 71 1 0
70 72 1 0
72 73 1 0
61 74 1 0
74 75 1 0
75 76 1 0
74 77 1 0
77 78 1 0
54 2 1 0
77 56 1 0
48 6 1 0
72 63 1 0
44 13 1 0
40 20 1 0
1 79 1 0
1 80 1 0
1 81 1 0
2 82 1 1
4 83 1 6
6 84 1 6
7 85 1 6
8 86 1 0
8 87 1 0
9 88 1 0
11 89 1 6
13 90 1 6
14 91 1 6
15 92 1 0
15 93 1 0
16 94 1 0
18 95 1 1
20 96 1 1
21 97 1 6
22 98 1 0
22 99 1 0
23100 1 0
25101 1 1
27102 1 1
28103 1 6
29104 1 0
30105 1 0
30106 1 0
31107 1 0
32108 1 6
33109 1 0
34110 1 1
35111 1 0
36112 1 0
38113 1 1
39114 1 0
40115 1 1
41116 1 0
42117 1 1
43118 1 0
44119 1 1
45120 1 0
46121 1 1
47122 1 0
48123 1 1
49124 1 0
50125 1 1
51126 1 0
52127 1 1
53128 1 0
54129 1 1
55130 1 0
56131 1 1
57132 1 6
58133 1 0
59134 1 1
60135 1 0
61136 1 6
63137 1 6
65138 1 6
66139 1 0
66140 1 0
67141 1 0
68142 1 6
69143 1 0
70144 1 6
71145 1 0
72146 1 1
73147 1 0
74148 1 6
75149 1 0
75150 1 0
76151 1 0
77152 1 1
78153 1 0
M END
PDB for NP0021822 (Oligostatin E)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 3.170 1.002 1.186 0.00 0.00 C+0 HETATM 2 C UNK 0 4.120 1.610 0.215 0.00 0.00 C+0 HETATM 3 O UNK 0 3.616 1.681 -1.085 0.00 0.00 O+0 HETATM 4 C UNK 0 3.457 0.485 -1.733 0.00 0.00 C+0 HETATM 5 O UNK 0 2.169 0.092 -1.753 0.00 0.00 O+0 HETATM 6 C UNK 0 1.563 -0.081 -2.961 0.00 0.00 C+0 HETATM 7 C UNK 0 0.256 0.534 -3.231 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.238 1.612 -2.333 0.00 0.00 C+0 HETATM 9 O UNK 0 -0.820 1.229 -1.157 0.00 0.00 O+0 HETATM 10 O UNK 0 -0.777 -0.318 -3.583 0.00 0.00 O+0 HETATM 11 C UNK 0 -0.996 -1.419 -2.843 0.00 0.00 C+0 HETATM 12 O UNK 0 -2.058 -1.369 -1.978 0.00 0.00 O+0 HETATM 13 C UNK 0 -2.955 -2.401 -2.122 0.00 0.00 C+0 HETATM 14 C UNK 0 -4.288 -1.984 -2.722 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.338 -0.490 -2.795 0.00 0.00 C+0 HETATM 16 O UNK 0 -4.352 0.185 -1.607 0.00 0.00 O+0 HETATM 17 O UNK 0 -5.343 -2.504 -2.069 0.00 0.00 O+0 HETATM 18 C UNK 0 -5.519 -2.348 -0.732 0.00 0.00 C+0 HETATM 19 O UNK 0 -6.287 -1.197 -0.576 0.00 0.00 O+0 HETATM 20 C UNK 0 -7.455 -1.401 0.115 0.00 0.00 C+0 HETATM 21 C UNK 0 -8.672 -1.387 -0.788 0.00 0.00 C+0 HETATM 22 C UNK 0 -8.415 -0.599 -2.045 0.00 0.00 C+0 HETATM 23 O UNK 0 -9.460 -0.825 -2.985 0.00 0.00 O+0 HETATM 24 O UNK 0 -9.816 -1.058 -0.217 0.00 0.00 O+0 HETATM 25 C UNK 0 -9.977 -0.274 0.864 0.00 0.00 C+0 HETATM 26 O UNK 0 -11.162 0.477 0.829 0.00 0.00 O+0 HETATM 27 C UNK 0 -12.043 0.196 1.834 0.00 0.00 C+0 HETATM 28 C UNK 0 -12.277 1.544 2.523 0.00 0.00 C+0 HETATM 29 O UNK 0 -11.042 2.048 2.994 0.00 0.00 O+0 HETATM 30 C UNK 0 -13.242 1.505 3.652 0.00 0.00 C+0 HETATM 31 O UNK 0 -12.807 0.674 4.665 0.00 0.00 O+0 HETATM 32 C UNK 0 -13.417 -0.246 1.314 0.00 0.00 C+0 HETATM 33 O UNK 0 -14.163 -0.692 2.445 0.00 0.00 O+0 HETATM 34 C UNK 0 -13.359 -1.384 0.342 0.00 0.00 C+0 HETATM 35 O UNK 0 -14.714 -1.818 0.201 0.00 0.00 O+0 HETATM 36 C UNK 0 -13.011 -0.907 -1.033 0.00 0.00 C+0 HETATM 37 O UNK 0 -13.768 -1.069 -1.966 0.00 0.00 O+0 HETATM 38 C UNK 0 -8.765 0.459 1.246 0.00 0.00 C+0 HETATM 39 O UNK 0 -8.435 1.581 0.500 0.00 0.00 O+0 HETATM 40 C UNK 0 -7.556 -0.462 1.252 0.00 0.00 C+0 HETATM 41 O UNK 0 -7.500 -1.144 2.500 0.00 0.00 O+0 HETATM 42 C UNK 0 -4.234 -2.401 0.018 0.00 0.00 C+0 HETATM 43 O UNK 0 -4.348 -3.271 1.149 0.00 0.00 O+0 HETATM 44 C UNK 0 -3.155 -3.095 -0.807 0.00 0.00 C+0 HETATM 45 O UNK 0 -3.554 -4.410 -1.028 0.00 0.00 O+0 HETATM 46 C UNK 0 0.247 -1.964 -2.143 0.00 0.00 C+0 HETATM 47 O UNK 0 0.478 -1.466 -0.897 0.00 0.00 O+0 HETATM 48 C UNK 0 1.380 -1.603 -3.089 0.00 0.00 C+0 HETATM 49 O UNK 0 1.072 -1.859 -4.422 0.00 0.00 O+0 HETATM 50 C UNK 0 4.523 -0.459 -1.287 0.00 0.00 C+0 HETATM 51 O UNK 0 4.893 -1.347 -2.301 0.00 0.00 O+0 HETATM 52 C UNK 0 5.814 0.350 -1.008 0.00 0.00 C+0 HETATM 53 O UNK 0 6.050 1.254 -2.044 0.00 0.00 O+0 HETATM 54 C UNK 0 5.535 1.088 0.293 0.00 0.00 C+0 HETATM 55 N UNK 0 6.534 2.115 0.441 0.00 0.00 N+0 HETATM 56 C UNK 0 6.507 2.837 1.676 0.00 0.00 C+0 HETATM 57 C UNK 0 6.831 1.899 2.817 0.00 0.00 C+0 HETATM 58 O UNK 0 6.359 2.429 4.049 0.00 0.00 O+0 HETATM 59 C UNK 0 8.335 1.746 2.989 0.00 0.00 C+0 HETATM 60 O UNK 0 8.574 0.459 3.451 0.00 0.00 O+0 HETATM 61 C UNK 0 9.019 1.894 1.650 0.00 0.00 C+0 HETATM 62 O UNK 0 10.375 1.562 1.737 0.00 0.00 O+0 HETATM 63 C UNK 0 10.696 0.467 0.937 0.00 0.00 C+0 HETATM 64 O UNK 0 11.137 -0.577 1.752 0.00 0.00 O+0 HETATM 65 C UNK 0 10.852 -1.770 1.083 0.00 0.00 C+0 HETATM 66 C UNK 0 11.339 -2.896 1.943 0.00 0.00 C+0 HETATM 67 O UNK 0 11.099 -4.122 1.342 0.00 0.00 O+0 HETATM 68 C UNK 0 11.532 -1.744 -0.279 0.00 0.00 C+0 HETATM 69 O UNK 0 10.618 -1.706 -1.328 0.00 0.00 O+0 HETATM 70 C UNK 0 12.463 -0.569 -0.423 0.00 0.00 C+0 HETATM 71 O UNK 0 13.573 -0.736 0.407 0.00 0.00 O+0 HETATM 72 C UNK 0 11.774 0.737 -0.064 0.00 0.00 C+0 HETATM 73 O UNK 0 11.253 1.265 -1.251 0.00 0.00 O+0 HETATM 74 C UNK 0 8.860 3.307 1.181 0.00 0.00 C+0 HETATM 75 C UNK 0 10.025 4.206 1.554 0.00 0.00 C+0 HETATM 76 O UNK 0 11.188 3.734 0.989 0.00 0.00 O+0 HETATM 77 C UNK 0 7.560 3.917 1.644 0.00 0.00 C+0 HETATM 78 O UNK 0 7.236 4.941 0.752 0.00 0.00 O+0 HETATM 79 H UNK 0 2.904 1.671 2.037 0.00 0.00 H+0 HETATM 80 H UNK 0 2.190 0.782 0.669 0.00 0.00 H+0 HETATM 81 H UNK 0 3.521 0.020 1.590 0.00 0.00 H+0 HETATM 82 H UNK 0 4.193 2.702 0.515 0.00 0.00 H+0 HETATM 83 H UNK 0 3.722 0.692 -2.819 0.00 0.00 H+0 HETATM 84 H UNK 0 2.315 0.107 -3.802 0.00 0.00 H+0 HETATM 85 H UNK 0 0.409 1.104 -4.231 0.00 0.00 H+0 HETATM 86 H UNK 0 0.531 2.429 -2.174 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.051 2.159 -2.902 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.255 1.475 -0.377 0.00 0.00 H+0 HETATM 89 H UNK 0 -1.241 -2.278 -3.551 0.00 0.00 H+0 HETATM 90 H UNK 0 -2.518 -3.106 -2.850 0.00 0.00 H+0 HETATM 91 H UNK 0 -4.318 -2.414 -3.775 0.00 0.00 H+0 HETATM 92 H UNK 0 -5.299 -0.207 -3.328 0.00 0.00 H+0 HETATM 93 H UNK 0 -3.478 -0.075 -3.386 0.00 0.00 H+0 HETATM 94 H UNK 0 -4.023 1.115 -1.663 0.00 0.00 H+0 HETATM 95 H UNK 0 -6.103 -3.238 -0.332 0.00 0.00 H+0 HETATM 96 H UNK 0 -7.340 -2.459 0.526 0.00 0.00 H+0 HETATM 97 H UNK 0 -8.781 -2.503 -1.091 0.00 0.00 H+0 HETATM 98 H UNK 0 -7.439 -0.838 -2.514 0.00 0.00 H+0 HETATM 99 H UNK 0 -8.429 0.484 -1.892 0.00 0.00 H+0 HETATM 100 H UNK 0 -9.031 -0.747 -3.880 0.00 0.00 H+0 HETATM 101 H UNK 0 -10.177 -0.978 1.751 0.00 0.00 H+0 HETATM 102 H UNK 0 -11.764 -0.515 2.590 0.00 0.00 H+0 HETATM 103 H UNK 0 -12.622 2.283 1.742 0.00 0.00 H+0 HETATM 104 H UNK 0 -11.075 3.048 2.948 0.00 0.00 H+0 HETATM 105 H UNK 0 -13.251 2.562 4.093 0.00 0.00 H+0 HETATM 106 H UNK 0 -14.254 1.274 3.334 0.00 0.00 H+0 HETATM 107 H UNK 0 -12.420 1.200 5.433 0.00 0.00 H+0 HETATM 108 H UNK 0 -14.002 0.571 0.874 0.00 0.00 H+0 HETATM 109 H UNK 0 -13.649 -1.355 2.973 0.00 0.00 H+0 HETATM 110 H UNK 0 -12.777 -2.240 0.652 0.00 0.00 H+0 HETATM 111 H UNK 0 -15.108 -1.919 1.101 0.00 0.00 H+0 HETATM 112 H UNK 0 -12.091 -0.412 -1.221 0.00 0.00 H+0 HETATM 113 H UNK 0 -8.797 0.827 2.321 0.00 0.00 H+0 HETATM 114 H UNK 0 -9.226 2.111 0.233 0.00 0.00 H+0 HETATM 115 H UNK 0 -6.605 0.161 1.283 0.00 0.00 H+0 HETATM 116 H UNK 0 -7.483 -0.390 3.173 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.908 -1.448 0.443 0.00 0.00 H+0 HETATM 118 H UNK 0 -4.453 -2.756 1.961 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.224 -3.073 -0.217 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.384 -4.653 -0.587 0.00 0.00 H+0 HETATM 121 H UNK 0 0.237 -3.086 -2.110 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.055 -1.833 -0.172 0.00 0.00 H+0 HETATM 123 H UNK 0 2.322 -2.119 -2.818 0.00 0.00 H+0 HETATM 124 H UNK 0 0.887 -2.824 -4.526 0.00 0.00 H+0 HETATM 125 H UNK 0 4.339 -1.054 -0.405 0.00 0.00 H+0 HETATM 126 H UNK 0 4.561 -0.991 -3.150 0.00 0.00 H+0 HETATM 127 H UNK 0 6.663 -0.335 -0.948 0.00 0.00 H+0 HETATM 128 H UNK 0 6.532 0.882 -2.806 0.00 0.00 H+0 HETATM 129 H UNK 0 5.623 0.291 1.077 0.00 0.00 H+0 HETATM 130 H UNK 0 6.364 2.787 -0.369 0.00 0.00 H+0 HETATM 131 H UNK 0 5.504 3.266 1.903 0.00 0.00 H+0 HETATM 132 H UNK 0 6.393 0.910 2.747 0.00 0.00 H+0 HETATM 133 H UNK 0 6.099 1.691 4.667 0.00 0.00 H+0 HETATM 134 H UNK 0 8.737 2.443 3.751 0.00 0.00 H+0 HETATM 135 H UNK 0 8.107 0.356 4.312 0.00 0.00 H+0 HETATM 136 H UNK 0 8.565 1.159 0.955 0.00 0.00 H+0 HETATM 137 H UNK 0 9.804 0.084 0.390 0.00 0.00 H+0 HETATM 138 H UNK 0 9.733 -1.850 0.960 0.00 0.00 H+0 HETATM 139 H UNK 0 10.759 -2.852 2.897 0.00 0.00 H+0 HETATM 140 H UNK 0 12.409 -2.779 2.157 0.00 0.00 H+0 HETATM 141 H UNK 0 10.747 -3.971 0.432 0.00 0.00 H+0 HETATM 142 H UNK 0 12.116 -2.667 -0.363 0.00 0.00 H+0 HETATM 143 H UNK 0 10.889 -1.028 -1.992 0.00 0.00 H+0 HETATM 144 H UNK 0 12.789 -0.536 -1.482 0.00 0.00 H+0 HETATM 145 H UNK 0 14.421 -0.766 -0.134 0.00 0.00 H+0 HETATM 146 H UNK 0 12.545 1.446 0.333 0.00 0.00 H+0 HETATM 147 H UNK 0 10.287 1.386 -1.224 0.00 0.00 H+0 HETATM 148 H UNK 0 8.795 3.272 0.059 0.00 0.00 H+0 HETATM 149 H UNK 0 10.135 4.255 2.658 0.00 0.00 H+0 HETATM 150 H UNK 0 9.813 5.206 1.133 0.00 0.00 H+0 HETATM 151 H UNK 0 11.764 4.463 0.625 0.00 0.00 H+0 HETATM 152 H UNK 0 7.644 4.412 2.640 0.00 0.00 H+0 HETATM 153 H UNK 0 6.505 5.462 1.183 0.00 0.00 H+0 CONECT 1 2 79 80 81 CONECT 2 1 3 54 82 CONECT 3 2 4 CONECT 4 3 5 50 83 CONECT 5 4 6 CONECT 6 5 7 48 84 CONECT 7 6 8 10 85 CONECT 8 7 9 86 87 CONECT 9 8 88 CONECT 10 7 11 CONECT 11 10 12 46 89 CONECT 12 11 13 CONECT 13 12 14 44 90 CONECT 14 13 15 17 91 CONECT 15 14 16 92 93 CONECT 16 15 94 CONECT 17 14 18 CONECT 18 17 19 42 95 CONECT 19 18 20 CONECT 20 19 21 40 96 CONECT 21 20 22 24 97 CONECT 22 21 23 98 99 CONECT 23 22 100 CONECT 24 21 25 CONECT 25 24 26 38 101 CONECT 26 25 27 CONECT 27 26 28 32 102 CONECT 28 27 29 30 103 CONECT 29 28 104 CONECT 30 28 31 105 106 CONECT 31 30 107 CONECT 32 27 33 34 108 CONECT 33 32 109 CONECT 34 32 35 36 110 CONECT 35 34 111 CONECT 36 34 37 112 CONECT 37 36 CONECT 38 25 39 40 113 CONECT 39 38 114 CONECT 40 38 41 20 115 CONECT 41 40 116 CONECT 42 18 43 44 117 CONECT 43 42 118 CONECT 44 42 45 13 119 CONECT 45 44 120 CONECT 46 11 47 48 121 CONECT 47 46 122 CONECT 48 46 49 6 123 CONECT 49 48 124 CONECT 50 4 51 52 125 CONECT 51 50 126 CONECT 52 50 53 54 127 CONECT 53 52 128 CONECT 54 52 55 2 129 CONECT 55 54 56 130 CONECT 56 55 57 77 131 CONECT 57 56 58 59 132 CONECT 58 57 133 CONECT 59 57 60 61 134 CONECT 60 59 135 CONECT 61 59 62 74 136 CONECT 62 61 63 CONECT 63 62 64 72 137 CONECT 64 63 65 CONECT 65 64 66 68 138 CONECT 66 65 67 139 140 CONECT 67 66 141 CONECT 68 65 69 70 142 CONECT 69 68 143 CONECT 70 68 71 72 144 CONECT 71 70 145 CONECT 72 70 73 63 146 CONECT 73 72 147 CONECT 74 61 75 77 148 CONECT 75 74 76 149 150 CONECT 76 75 151 CONECT 77 74 78 56 152 CONECT 78 77 153 CONECT 79 1 CONECT 80 1 CONECT 81 1 CONECT 82 2 CONECT 83 4 CONECT 84 6 CONECT 85 7 CONECT 86 8 CONECT 87 8 CONECT 88 9 CONECT 89 11 CONECT 90 13 CONECT 91 14 CONECT 92 15 CONECT 93 15 CONECT 94 16 CONECT 95 18 CONECT 96 20 CONECT 97 21 CONECT 98 22 CONECT 99 22 CONECT 100 23 CONECT 101 25 CONECT 102 27 CONECT 103 28 CONECT 104 29 CONECT 105 30 CONECT 106 30 CONECT 107 31 CONECT 108 32 CONECT 109 33 CONECT 110 34 CONECT 111 35 CONECT 112 36 CONECT 113 38 CONECT 114 39 CONECT 115 40 CONECT 116 41 CONECT 117 42 CONECT 118 43 CONECT 119 44 CONECT 120 45 CONECT 121 46 CONECT 122 47 CONECT 123 48 CONECT 124 49 CONECT 125 50 CONECT 126 51 CONECT 127 52 CONECT 128 53 CONECT 129 54 CONECT 130 55 CONECT 131 56 CONECT 132 57 CONECT 133 58 CONECT 134 59 CONECT 135 60 CONECT 136 61 CONECT 137 63 CONECT 138 65 CONECT 139 66 CONECT 140 66 CONECT 141 67 CONECT 142 68 CONECT 143 69 CONECT 144 70 CONECT 145 71 CONECT 146 72 CONECT 147 73 CONECT 148 74 CONECT 149 75 CONECT 150 75 CONECT 151 76 CONECT 152 77 CONECT 153 78 MASTER 0 0 0 0 0 0 0 0 153 0 316 0 END SMILES for NP0021822 (Oligostatin E)[H]OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[C@@]1([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@@]3([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(N([H])[C@@]5([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@]([H])(C([H])([H])O[H])[C@@]5([H])O[H])[C@]([H])(O[H])[C@]4([H])O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])C([H])=O INCHI for NP0021822 (Oligostatin E)InChI=1S/C43H75NO34/c1-9-17(44-18-19(54)10(2-45)34(25(60)23(18)58)74-40-30(65)24(59)21(56)13(5-48)70-40)22(57)29(64)39(69-9)76-36-14(6-49)72-42(32(67)27(36)62)78-38-16(8-51)73-43(33(68)28(38)63)77-37-15(7-50)71-41(31(66)26(37)61)75-35(12(53)4-47)20(55)11(52)3-46/h3,9-45,47-68H,2,4-8H2,1H3/t9-,10+,11-,12+,13+,14-,15-,16-,17-,18+,19+,20+,21+,22-,23-,24-,25+,26+,27+,28+,29-,30+,31+,32+,33-,34+,35-,36+,37+,38+,39+,40-,41+,42+,43+/m0/s1 3D Structure for NP0021822 (Oligostatin E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C43H75NO34 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1150.0460 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1149.41705 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3R,4S,5R)-4-{[(2R,3R,4R,5S,6S)-5-{[(2R,3S,4R,5S,6S)-5-{[(2R,3R,4R,5S,6S)-5-{[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(1R,2S,3R,4R,5R,6R)-2,3,6-trihydroxy-5-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,5,6-tetrahydroxyhexanal | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3R,4S,5R)-4-{[(2R,3R,4R,5S,6S)-5-{[(2R,3S,4R,5S,6S)-5-{[(2R,3R,4R,5S,6S)-5-{[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(1R,2S,3R,4R,5R,6R)-2,3,6-trihydroxy-5-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,5,6-tetrahydroxyhexanal | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@@H]1O[C@H](O[C@@H]2[C@H](CO)O[C@H](O[C@@H]3[C@H](CO)O[C@H](O[C@@H]4[C@H](CO)O[C@H](O[C@@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1N[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C43H75NO34/c1-9-17(44-18-19(54)10(2-45)34(25(60)23(18)58)74-40-30(65)24(59)21(56)13(5-48)70-40)22(57)29(64)39(69-9)76-36-14(6-49)72-42(32(67)27(36)62)78-38-16(8-51)73-43(33(68)28(38)63)77-37-15(7-50)71-41(31(66)26(37)61)75-35(12(53)4-47)20(55)11(52)3-46/h3,9-45,47-68H,2,4-8H2,1H3/t9-,10+,11-,12+,13+,14-,15-,16-,17-,18+,19+,20+,21+,22-,23-,24-,25+,26+,27+,28+,29-,30+,31+,32+,33-,34+,35-,36+,37+,38+,39+,40-,41+,42+,43+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OZSZRVSEBYWMLY-BQGBALGUSA-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 | NPA021415 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443289 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139589325 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
