Showing NP-Card for Echinoserine (NP0022380)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:34:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:38:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022380 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Echinoserine | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Echinoserine is found in Streptomyces, Streptomyces tendae and Streptomyces tendae Tu 4031. Echinoserine was first documented in 1995 (PMID: 7649858). Based on a literature review very few articles have been published on echinoserine. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022380 (Echinoserine)
Mrv1652307042108073D
147150 0 0 0 0 999 V2000
-3.6402 -2.3314 0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2480 -3.3781 1.0897 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7027 -2.8984 0.2970 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8782 -3.1320 -1.4746 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.0935 -2.0309 -2.2112 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0759 -2.2147 -3.7176 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7780 -1.9093 -4.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1778 -1.7417 -3.4641 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4792 -1.7883 -5.6479 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5380 -2.0949 -6.6356 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7801 -1.3504 -6.2110 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8378 -2.2813 -5.8183 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0466 -2.1622 -6.1546 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5374 -3.3784 -5.0287 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1097 0.0920 -6.0214 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2580 0.6196 -4.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4235 0.3641 -6.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2144 -1.4915 -4.2627 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3299 -2.2261 -4.8033 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2720 -0.0818 -4.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3146 0.5535 -3.6229 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3479 0.7084 -4.7534 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1945 0.7162 -6.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2371 2.1227 -4.3686 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3707 2.9395 -4.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4466 2.4610 -4.9120 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3743 4.3889 -4.1020 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1557 5.1201 -4.5594 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0733 5.2062 -5.9265 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5688 5.0526 -4.5596 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6283 5.5071 -3.7492 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5810 5.3367 -2.5137 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7765 6.1732 -4.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8511 6.5951 -3.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9050 7.2226 -4.1890 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.8886 7.4293 -5.5271 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9215 8.0624 -6.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8493 8.2529 -7.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7749 7.8303 -8.2906 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7242 7.1903 -7.6557 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8106 7.0073 -6.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7969 6.3950 -5.6528 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4021 -3.8646 0.7676 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6805 -3.5494 0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5844 -2.9274 -0.9879 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0017 -3.7974 0.5660 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0413 -3.2358 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4609 -4.5030 1.7097 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1917 -3.5894 2.6276 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3358 -2.4043 2.2748 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7193 -3.9658 3.8423 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2323 -5.7695 1.4412 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6312 -6.4239 2.7657 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4942 -5.6468 0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3594 -3.9714 2.2061 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1225 -5.1589 2.8364 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7727 -2.8674 2.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1984 -1.8300 2.3405 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7800 -2.7366 4.4371 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6675 -2.7767 4.9566 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3276 -1.4721 4.8443 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3703 -1.4279 5.7982 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8144 -2.4931 6.3196 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9649 -0.0952 6.1977 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8627 0.7952 6.6556 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2383 0.1638 7.7418 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9361 -0.3260 7.2470 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3238 -0.3767 7.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7214 -0.2187 5.8057 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3171 -0.5988 8.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0046 -0.6739 9.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9386 -0.8796 10.3229 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2331 -1.0157 9.9579 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2192 -1.2248 10.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5386 -1.3604 10.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8877 -1.2893 9.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9310 -1.0829 8.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5935 -0.9443 8.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6362 -0.7407 7.7072 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2261 -2.1918 1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3854 -1.3649 0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3846 -2.8444 0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4372 -1.8572 0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9441 -0.9804 -1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1147 -2.3296 -1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2806 -3.3145 -3.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9902 -3.0729 -6.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2939 -1.3374 -6.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0859 -2.2505 -7.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 -1.4327 -7.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8843 -4.2967 -5.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3527 0.7025 -6.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7728 1.6410 -4.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3581 0.8606 -4.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0451 0.0662 -4.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4788 -0.2419 -7.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4813 1.4456 -7.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2984 0.1511 -6.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2727 -1.6222 -4.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2151 -2.4777 -5.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5350 -3.1563 -4.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3836 0.4022 -4.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8580 1.5024 -6.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1197 0.8733 -6.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5238 -0.2733 -6.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3330 2.5049 -4.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4202 4.3592 -2.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2294 4.6379 -4.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2107 6.1448 -4.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2721 5.7497 -6.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6605 5.2195 -5.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8390 6.4140 -2.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7636 8.3928 -5.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6800 8.7604 -8.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7362 7.9901 -9.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8448 6.8307 -8.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0385 -4.8545 0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0317 -3.2109 0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0993 -3.7631 -1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7356 -2.1641 -0.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6037 -4.8808 2.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6984 -3.8519 4.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5514 -6.4787 0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8558 -6.3619 3.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6372 -6.0418 3.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7881 -7.4964 2.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3745 -5.4912 -0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2382 -4.9471 1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0594 -6.6460 0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0798 -6.0380 2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4331 -5.4288 3.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1878 -5.1116 3.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3571 -3.5461 4.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8292 -2.0250 5.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3856 -2.5430 4.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8876 -3.7771 5.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9768 -0.5584 4.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5296 0.2953 5.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1508 0.9577 5.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2737 1.7548 7.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0075 -0.7790 7.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5773 -0.4588 8.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9587 -0.5653 9.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9467 -1.2842 11.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3031 -1.5260 11.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9332 -1.3961 8.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1403 -1.0150 7.1619 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 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
12 14 1 0 0 0 0
11 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
6 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
27 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
3 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
44 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
49 50 2 0 0 0 0
49 51 1 0 0 0 0
48 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
43 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
57 58 2 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 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
64 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 2 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
42 33 1 0 0 0 0
79 70 1 0 0 0 0
41 36 1 0 0 0 0
78 73 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
3 83 1 6 0 0 0
5 84 1 0 0 0 0
5 85 1 0 0 0 0
6 86 1 1 0 0 0
10 87 1 0 0 0 0
10 88 1 0 0 0 0
10 89 1 0 0 0 0
11 90 1 6 0 0 0
14 91 1 0 0 0 0
15 92 1 6 0 0 0
16 93 1 0 0 0 0
16 94 1 0 0 0 0
16 95 1 0 0 0 0
17 96 1 0 0 0 0
17 97 1 0 0 0 0
17 98 1 0 0 0 0
19 99 1 0 0 0 0
19100 1 0 0 0 0
19101 1 0 0 0 0
22102 1 6 0 0 0
23103 1 0 0 0 0
23104 1 0 0 0 0
23105 1 0 0 0 0
24106 1 0 0 0 0
27107 1 1 0 0 0
28108 1 0 0 0 0
28109 1 0 0 0 0
29110 1 0 0 0 0
30111 1 0 0 0 0
34112 1 0 0 0 0
37113 1 0 0 0 0
38114 1 0 0 0 0
39115 1 0 0 0 0
40116 1 0 0 0 0
43117 1 6 0 0 0
47118 1 0 0 0 0
47119 1 0 0 0 0
47120 1 0 0 0 0
48121 1 1 0 0 0
51122 1 0 0 0 0
52123 1 6 0 0 0
53124 1 0 0 0 0
53125 1 0 0 0 0
53126 1 0 0 0 0
54127 1 0 0 0 0
54128 1 0 0 0 0
54129 1 0 0 0 0
56130 1 0 0 0 0
56131 1 0 0 0 0
56132 1 0 0 0 0
59133 1 1 0 0 0
60134 1 0 0 0 0
60135 1 0 0 0 0
60136 1 0 0 0 0
61137 1 0 0 0 0
64138 1 6 0 0 0
65139 1 0 0 0 0
65140 1 0 0 0 0
66141 1 0 0 0 0
67142 1 0 0 0 0
71143 1 0 0 0 0
74144 1 0 0 0 0
75145 1 0 0 0 0
76146 1 0 0 0 0
77147 1 0 0 0 0
M END
3D MOL for NP0022380 (Echinoserine)
RDKit 3D
147150 0 0 0 0 0 0 0 0999 V2000
-3.6402 -2.3314 0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2480 -3.3781 1.0897 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7027 -2.8984 0.2970 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8782 -3.1320 -1.4746 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.0935 -2.0309 -2.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0759 -2.2147 -3.7176 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7780 -1.9093 -4.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1778 -1.7417 -3.4641 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4792 -1.7883 -5.6479 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5380 -2.0949 -6.6356 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7801 -1.3504 -6.2110 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8378 -2.2813 -5.8183 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0466 -2.1622 -6.1546 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5374 -3.3784 -5.0287 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1097 0.0920 -6.0214 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2580 0.6196 -4.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4235 0.3641 -6.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2144 -1.4915 -4.2627 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3299 -2.2261 -4.8033 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2720 -0.0818 -4.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3146 0.5535 -3.6229 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3479 0.7084 -4.7534 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1945 0.7162 -6.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2371 2.1227 -4.3686 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3707 2.9395 -4.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4466 2.4610 -4.9120 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3743 4.3889 -4.1020 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1557 5.1201 -4.5594 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0733 5.2062 -5.9265 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5688 5.0526 -4.5596 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6283 5.5071 -3.7492 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5810 5.3367 -2.5137 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7765 6.1732 -4.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8511 6.5951 -3.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9050 7.2226 -4.1890 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.8886 7.4293 -5.5271 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9215 8.0624 -6.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8493 8.2529 -7.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7749 7.8303 -8.2906 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7242 7.1903 -7.6557 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8106 7.0073 -6.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7969 6.3950 -5.6528 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4021 -3.8646 0.7676 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6805 -3.5494 0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5844 -2.9274 -0.9879 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0017 -3.7974 0.5660 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0413 -3.2358 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4609 -4.5030 1.7097 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1917 -3.5894 2.6276 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3358 -2.4043 2.2748 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7193 -3.9658 3.8423 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2323 -5.7695 1.4412 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6312 -6.4239 2.7657 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4942 -5.6468 0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3594 -3.9714 2.2061 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1225 -5.1589 2.8364 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7727 -2.8674 2.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1984 -1.8300 2.3405 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7800 -2.7366 4.4371 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6675 -2.7767 4.9566 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3276 -1.4721 4.8443 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3703 -1.4279 5.7982 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8144 -2.4931 6.3196 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9649 -0.0952 6.1977 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8627 0.7952 6.6556 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2383 0.1638 7.7418 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9361 -0.3260 7.2470 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3238 -0.3767 7.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7214 -0.2187 5.8057 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3171 -0.5988 8.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0046 -0.6739 9.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9386 -0.8796 10.3229 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2331 -1.0157 9.9579 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2192 -1.2248 10.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5386 -1.3604 10.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8877 -1.2893 9.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9310 -1.0829 8.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5935 -0.9443 8.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6362 -0.7407 7.7072 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2261 -2.1918 1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3854 -1.3649 0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3846 -2.8444 0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4372 -1.8572 0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9441 -0.9804 -1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1147 -2.3296 -1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2806 -3.3145 -3.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9902 -3.0729 -6.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2939 -1.3374 -6.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0859 -2.2505 -7.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 -1.4327 -7.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8843 -4.2967 -5.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3527 0.7025 -6.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7728 1.6410 -4.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3581 0.8606 -4.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0451 0.0662 -4.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4788 -0.2419 -7.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4813 1.4456 -7.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2984 0.1511 -6.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2727 -1.6222 -4.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2151 -2.4777 -5.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5350 -3.1563 -4.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3836 0.4022 -4.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8580 1.5024 -6.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1197 0.8733 -6.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5238 -0.2733 -6.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3330 2.5049 -4.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4202 4.3592 -2.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2294 4.6379 -4.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2107 6.1448 -4.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2721 5.7497 -6.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6605 5.2195 -5.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8390 6.4140 -2.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7636 8.3928 -5.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6800 8.7604 -8.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7362 7.9901 -9.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8448 6.8307 -8.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0385 -4.8545 0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0317 -3.2109 0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0993 -3.7631 -1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7356 -2.1641 -0.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6037 -4.8808 2.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6984 -3.8519 4.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5514 -6.4787 0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8558 -6.3619 3.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6372 -6.0418 3.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7881 -7.4964 2.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3745 -5.4912 -0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2382 -4.9471 1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0594 -6.6460 0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0798 -6.0380 2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4331 -5.4288 3.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1878 -5.1116 3.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3571 -3.5461 4.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8292 -2.0250 5.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3856 -2.5430 4.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8876 -3.7771 5.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9768 -0.5584 4.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5296 0.2953 5.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1508 0.9577 5.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2737 1.7548 7.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0075 -0.7790 7.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5773 -0.4588 8.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9587 -0.5653 9.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9467 -1.2842 11.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3031 -1.5260 11.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9332 -1.3961 8.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1403 -1.0150 7.1619 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 2 0
7 9 1 0
9 10 1 0
9 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
11 15 1 0
15 16 1 0
15 17 1 0
6 18 1 0
18 19 1 0
18 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
22 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
28 29 1 0
27 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
33 34 2 0
34 35 1 0
35 36 2 0
36 37 1 0
37 38 2 0
38 39 1 0
39 40 2 0
40 41 1 0
41 42 2 0
3 43 1 0
43 44 1 0
44 45 2 0
44 46 1 0
46 47 1 0
46 48 1 0
48 49 1 0
49 50 2 0
49 51 1 0
48 52 1 0
52 53 1 0
52 54 1 0
43 55 1 0
55 56 1 0
55 57 1 0
57 58 2 0
57 59 1 0
59 60 1 0
59 61 1 0
61 62 1 0
62 63 2 0
62 64 1 0
64 65 1 0
65 66 1 0
64 67 1 0
67 68 1 0
68 69 2 0
68 70 1 0
70 71 2 0
71 72 1 0
72 73 2 0
73 74 1 0
74 75 2 0
75 76 1 0
76 77 2 0
77 78 1 0
78 79 2 0
42 33 1 0
79 70 1 0
41 36 1 0
78 73 1 0
1 80 1 0
1 81 1 0
1 82 1 0
3 83 1 6
5 84 1 0
5 85 1 0
6 86 1 1
10 87 1 0
10 88 1 0
10 89 1 0
11 90 1 6
14 91 1 0
15 92 1 6
16 93 1 0
16 94 1 0
16 95 1 0
17 96 1 0
17 97 1 0
17 98 1 0
19 99 1 0
19100 1 0
19101 1 0
22102 1 6
23103 1 0
23104 1 0
23105 1 0
24106 1 0
27107 1 1
28108 1 0
28109 1 0
29110 1 0
30111 1 0
34112 1 0
37113 1 0
38114 1 0
39115 1 0
40116 1 0
43117 1 6
47118 1 0
47119 1 0
47120 1 0
48121 1 1
51122 1 0
52123 1 6
53124 1 0
53125 1 0
53126 1 0
54127 1 0
54128 1 0
54129 1 0
56130 1 0
56131 1 0
56132 1 0
59133 1 1
60134 1 0
60135 1 0
60136 1 0
61137 1 0
64138 1 6
65139 1 0
65140 1 0
66141 1 0
67142 1 0
71143 1 0
74144 1 0
75145 1 0
76146 1 0
77147 1 0
M END
3D SDF for NP0022380 (Echinoserine)
Mrv1652307042108073D
147150 0 0 0 0 999 V2000
-3.6402 -2.3314 0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2480 -3.3781 1.0897 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7027 -2.8984 0.2970 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8782 -3.1320 -1.4746 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.0935 -2.0309 -2.2112 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0759 -2.2147 -3.7176 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7780 -1.9093 -4.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1778 -1.7417 -3.4641 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4792 -1.7883 -5.6479 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5380 -2.0949 -6.6356 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7801 -1.3504 -6.2110 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8378 -2.2813 -5.8183 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0466 -2.1622 -6.1546 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5374 -3.3784 -5.0287 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1097 0.0920 -6.0214 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2580 0.6196 -4.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4235 0.3641 -6.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2144 -1.4915 -4.2627 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3299 -2.2261 -4.8033 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2720 -0.0818 -4.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3146 0.5535 -3.6229 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3479 0.7084 -4.7534 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1945 0.7162 -6.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2371 2.1227 -4.3686 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3707 2.9395 -4.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4466 2.4610 -4.9120 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3743 4.3889 -4.1020 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1557 5.1201 -4.5594 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0733 5.2062 -5.9265 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5688 5.0526 -4.5596 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6283 5.5071 -3.7492 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5810 5.3367 -2.5137 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7765 6.1732 -4.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8511 6.5951 -3.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9050 7.2226 -4.1890 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.8886 7.4293 -5.5271 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9215 8.0624 -6.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8493 8.2529 -7.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7749 7.8303 -8.2906 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7242 7.1903 -7.6557 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8106 7.0073 -6.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7969 6.3950 -5.6528 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4021 -3.8646 0.7676 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6805 -3.5494 0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5844 -2.9274 -0.9879 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0017 -3.7974 0.5660 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0413 -3.2358 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4609 -4.5030 1.7097 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1917 -3.5894 2.6276 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3358 -2.4043 2.2748 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7193 -3.9658 3.8423 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2323 -5.7695 1.4412 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6312 -6.4239 2.7657 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4942 -5.6468 0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3594 -3.9714 2.2061 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1225 -5.1589 2.8364 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7727 -2.8674 2.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1984 -1.8300 2.3405 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7800 -2.7366 4.4371 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6675 -2.7767 4.9566 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3276 -1.4721 4.8443 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3703 -1.4279 5.7982 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8144 -2.4931 6.3196 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9649 -0.0952 6.1977 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8627 0.7952 6.6556 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2383 0.1638 7.7418 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9361 -0.3260 7.2470 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3238 -0.3767 7.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7214 -0.2187 5.8057 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3171 -0.5988 8.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0046 -0.6739 9.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9386 -0.8796 10.3229 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2331 -1.0157 9.9579 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2192 -1.2248 10.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5386 -1.3604 10.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8877 -1.2893 9.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9310 -1.0829 8.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5935 -0.9443 8.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6362 -0.7407 7.7072 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2261 -2.1918 1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3854 -1.3649 0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3846 -2.8444 0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4372 -1.8572 0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9441 -0.9804 -1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1147 -2.3296 -1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2806 -3.3145 -3.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9902 -3.0729 -6.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2939 -1.3374 -6.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0859 -2.2505 -7.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 -1.4327 -7.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8843 -4.2967 -5.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3527 0.7025 -6.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7728 1.6410 -4.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3581 0.8606 -4.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0451 0.0662 -4.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4788 -0.2419 -7.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4813 1.4456 -7.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2984 0.1511 -6.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2727 -1.6222 -4.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2151 -2.4777 -5.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5350 -3.1563 -4.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3836 0.4022 -4.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8580 1.5024 -6.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1197 0.8733 -6.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5238 -0.2733 -6.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3330 2.5049 -4.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4202 4.3592 -2.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2294 4.6379 -4.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2107 6.1448 -4.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2721 5.7497 -6.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6605 5.2195 -5.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8390 6.4140 -2.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7636 8.3928 -5.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6800 8.7604 -8.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7362 7.9901 -9.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8448 6.8307 -8.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0385 -4.8545 0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0317 -3.2109 0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0993 -3.7631 -1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7356 -2.1641 -0.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6037 -4.8808 2.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6984 -3.8519 4.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5514 -6.4787 0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8558 -6.3619 3.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6372 -6.0418 3.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7881 -7.4964 2.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3745 -5.4912 -0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2382 -4.9471 1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0594 -6.6460 0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0798 -6.0380 2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4331 -5.4288 3.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1878 -5.1116 3.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3571 -3.5461 4.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8292 -2.0250 5.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3856 -2.5430 4.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8876 -3.7771 5.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9768 -0.5584 4.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5296 0.2953 5.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1508 0.9577 5.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2737 1.7548 7.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0075 -0.7790 7.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5773 -0.4588 8.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9587 -0.5653 9.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9467 -1.2842 11.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3031 -1.5260 11.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9332 -1.3961 8.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1403 -1.0150 7.1619 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 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
12 14 1 0 0 0 0
11 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
6 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
27 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
3 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
44 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
49 50 2 0 0 0 0
49 51 1 0 0 0 0
48 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
43 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
57 58 2 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 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
64 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 2 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
42 33 1 0 0 0 0
79 70 1 0 0 0 0
41 36 1 0 0 0 0
78 73 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
3 83 1 6 0 0 0
5 84 1 0 0 0 0
5 85 1 0 0 0 0
6 86 1 1 0 0 0
10 87 1 0 0 0 0
10 88 1 0 0 0 0
10 89 1 0 0 0 0
11 90 1 6 0 0 0
14 91 1 0 0 0 0
15 92 1 6 0 0 0
16 93 1 0 0 0 0
16 94 1 0 0 0 0
16 95 1 0 0 0 0
17 96 1 0 0 0 0
17 97 1 0 0 0 0
17 98 1 0 0 0 0
19 99 1 0 0 0 0
19100 1 0 0 0 0
19101 1 0 0 0 0
22102 1 6 0 0 0
23103 1 0 0 0 0
23104 1 0 0 0 0
23105 1 0 0 0 0
24106 1 0 0 0 0
27107 1 1 0 0 0
28108 1 0 0 0 0
28109 1 0 0 0 0
29110 1 0 0 0 0
30111 1 0 0 0 0
34112 1 0 0 0 0
37113 1 0 0 0 0
38114 1 0 0 0 0
39115 1 0 0 0 0
40116 1 0 0 0 0
43117 1 6 0 0 0
47118 1 0 0 0 0
47119 1 0 0 0 0
47120 1 0 0 0 0
48121 1 1 0 0 0
51122 1 0 0 0 0
52123 1 6 0 0 0
53124 1 0 0 0 0
53125 1 0 0 0 0
53126 1 0 0 0 0
54127 1 0 0 0 0
54128 1 0 0 0 0
54129 1 0 0 0 0
56130 1 0 0 0 0
56131 1 0 0 0 0
56132 1 0 0 0 0
59133 1 1 0 0 0
60134 1 0 0 0 0
60135 1 0 0 0 0
60136 1 0 0 0 0
61137 1 0 0 0 0
64138 1 6 0 0 0
65139 1 0 0 0 0
65140 1 0 0 0 0
66141 1 0 0 0 0
67142 1 0 0 0 0
71143 1 0 0 0 0
74144 1 0 0 0 0
75145 1 0 0 0 0
76146 1 0 0 0 0
77147 1 0 0 0 0
M END
> <DATABASE_ID>
NP0022380
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]([H])(N(C(=O)[C@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C1=C([H])N=C2C([H])=C([H])C([H])=C([H])C2=N1)C([H])([H])O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])S[C@@]([H])(SC([H])([H])[H])[C@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C1=C([H])N=C2C([H])=C([H])C([H])=C([H])C2=N1)C([H])([H])O[H])C([H])([H])[H])C([H])([H])[H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C51H68N12O14S2/c1-25(2)38(49(74)75)61(8)47(72)37(60(7)45(70)27(5)54-43(68)35(22-64)58-41(66)33-20-52-29-16-12-14-18-31(29)56-33)24-79-51(78-11)40(48(73)62(9)39(26(3)4)50(76)77)63(10)46(71)28(6)55-44(69)36(23-65)59-42(67)34-21-53-30-17-13-15-19-32(30)57-34/h12-21,25-28,35-40,51,64-65H,22-24H2,1-11H3,(H,54,68)(H,55,69)(H,58,66)(H,59,67)(H,74,75)(H,76,77)/t27-,28-,35+,36+,37+,38-,39-,40+,51+/m0/s1
> <INCHI_KEY>
IZAHRQDCJNCMKL-RQLJINDISA-N
> <FORMULA>
C51H68N12O14S2
> <MOLECULAR_WEIGHT>
1137.3
> <EXACT_MASS>
1136.441937266
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
147
> <JCHEM_AVERAGE_POLARIZABILITY>
119.03950784125227
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-[(2R,3R)-3-{[(2S)-2-{[(1S)-1-carboxy-2-methylpropyl](methyl)carbamoyl}-2-[(2S)-2-[(2R)-3-hydroxy-2-[(quinoxalin-2-yl)formamido]propanamido]-N-methylpropanamido]ethyl]sulfanyl}-2-[(2S)-2-[(2R)-3-hydroxy-2-[(quinoxalin-2-yl)formamido]propanamido]-N-methylpropanamido]-N-methyl-3-(methylsulfanyl)propanamido]-3-methylbutanoic acid
> <ALOGPS_LOGP>
1.84
> <JCHEM_LOGP>
-0.4196416039999983
> <ALOGPS_LOGS>
-4.68
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.200809649772374
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5906939056179588
> <JCHEM_PKA_STRONGEST_BASIC>
0.5765197047552971
> <JCHEM_POLAR_SURFACE_AREA>
364.25999999999993
> <JCHEM_REFRACTIVITY>
285.45020000000017
> <JCHEM_ROTATABLE_BOND_COUNT>
27
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.37e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R,3R)-3-{[(2S)-2-{[(1S)-1-carboxy-2-methylpropyl](methyl)carbamoyl}-2-[(2S)-2-[(2R)-3-hydroxy-2-(quinoxalin-2-ylformamido)propanamido]-N-methylpropanamido]ethyl]sulfanyl}-2-[(2S)-2-[(2R)-3-hydroxy-2-(quinoxalin-2-ylformamido)propanamido]-N-methylpropanamido]-N-methyl-3-(methylsulfanyl)propanamido]-3-methylbutanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022380 (Echinoserine)
RDKit 3D
147150 0 0 0 0 0 0 0 0999 V2000
-3.6402 -2.3314 0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2480 -3.3781 1.0897 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7027 -2.8984 0.2970 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8782 -3.1320 -1.4746 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.0935 -2.0309 -2.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0759 -2.2147 -3.7176 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7780 -1.9093 -4.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1778 -1.7417 -3.4641 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4792 -1.7883 -5.6479 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5380 -2.0949 -6.6356 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7801 -1.3504 -6.2110 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8378 -2.2813 -5.8183 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0466 -2.1622 -6.1546 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5374 -3.3784 -5.0287 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1097 0.0920 -6.0214 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2580 0.6196 -4.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4235 0.3641 -6.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2144 -1.4915 -4.2627 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3299 -2.2261 -4.8033 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2720 -0.0818 -4.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3146 0.5535 -3.6229 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3479 0.7084 -4.7534 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1945 0.7162 -6.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2371 2.1227 -4.3686 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3707 2.9395 -4.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4466 2.4610 -4.9120 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3743 4.3889 -4.1020 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1557 5.1201 -4.5594 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0733 5.2062 -5.9265 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5688 5.0526 -4.5596 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6283 5.5071 -3.7492 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5810 5.3367 -2.5137 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7765 6.1732 -4.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8511 6.5951 -3.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9050 7.2226 -4.1890 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.8886 7.4293 -5.5271 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9215 8.0624 -6.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8493 8.2529 -7.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7749 7.8303 -8.2906 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7242 7.1903 -7.6557 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8106 7.0073 -6.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7969 6.3950 -5.6528 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4021 -3.8646 0.7676 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6805 -3.5494 0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5844 -2.9274 -0.9879 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0017 -3.7974 0.5660 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0413 -3.2358 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4609 -4.5030 1.7097 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1917 -3.5894 2.6276 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3358 -2.4043 2.2748 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7193 -3.9658 3.8423 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2323 -5.7695 1.4412 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6312 -6.4239 2.7657 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4942 -5.6468 0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3594 -3.9714 2.2061 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1225 -5.1589 2.8364 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7727 -2.8674 2.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1984 -1.8300 2.3405 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7800 -2.7366 4.4371 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6675 -2.7767 4.9566 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3276 -1.4721 4.8443 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3703 -1.4279 5.7982 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8144 -2.4931 6.3196 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9649 -0.0952 6.1977 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8627 0.7952 6.6556 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2383 0.1638 7.7418 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9361 -0.3260 7.2470 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3238 -0.3767 7.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7214 -0.2187 5.8057 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3171 -0.5988 8.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0046 -0.6739 9.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9386 -0.8796 10.3229 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2331 -1.0157 9.9579 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2192 -1.2248 10.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5386 -1.3604 10.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8877 -1.2893 9.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9310 -1.0829 8.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5935 -0.9443 8.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6362 -0.7407 7.7072 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2261 -2.1918 1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3854 -1.3649 0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3846 -2.8444 0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4372 -1.8572 0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9441 -0.9804 -1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1147 -2.3296 -1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2806 -3.3145 -3.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9902 -3.0729 -6.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2939 -1.3374 -6.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0859 -2.2505 -7.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 -1.4327 -7.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8843 -4.2967 -5.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3527 0.7025 -6.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7728 1.6410 -4.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3581 0.8606 -4.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0451 0.0662 -4.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4788 -0.2419 -7.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4813 1.4456 -7.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2984 0.1511 -6.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2727 -1.6222 -4.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2151 -2.4777 -5.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5350 -3.1563 -4.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3836 0.4022 -4.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8580 1.5024 -6.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1197 0.8733 -6.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5238 -0.2733 -6.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3330 2.5049 -4.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4202 4.3592 -2.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2294 4.6379 -4.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2107 6.1448 -4.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2721 5.7497 -6.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6605 5.2195 -5.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8390 6.4140 -2.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7636 8.3928 -5.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6800 8.7604 -8.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7362 7.9901 -9.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8448 6.8307 -8.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0385 -4.8545 0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0317 -3.2109 0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0993 -3.7631 -1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7356 -2.1641 -0.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6037 -4.8808 2.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6984 -3.8519 4.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5514 -6.4787 0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8558 -6.3619 3.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6372 -6.0418 3.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7881 -7.4964 2.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3745 -5.4912 -0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2382 -4.9471 1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0594 -6.6460 0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0798 -6.0380 2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4331 -5.4288 3.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1878 -5.1116 3.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3571 -3.5461 4.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8292 -2.0250 5.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3856 -2.5430 4.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8876 -3.7771 5.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9768 -0.5584 4.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5296 0.2953 5.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1508 0.9577 5.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2737 1.7548 7.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0075 -0.7790 7.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5773 -0.4588 8.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9587 -0.5653 9.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9467 -1.2842 11.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3031 -1.5260 11.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9332 -1.3961 8.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1403 -1.0150 7.1619 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 2 0
7 9 1 0
9 10 1 0
9 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
11 15 1 0
15 16 1 0
15 17 1 0
6 18 1 0
18 19 1 0
18 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
22 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
28 29 1 0
27 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
33 34 2 0
34 35 1 0
35 36 2 0
36 37 1 0
37 38 2 0
38 39 1 0
39 40 2 0
40 41 1 0
41 42 2 0
3 43 1 0
43 44 1 0
44 45 2 0
44 46 1 0
46 47 1 0
46 48 1 0
48 49 1 0
49 50 2 0
49 51 1 0
48 52 1 0
52 53 1 0
52 54 1 0
43 55 1 0
55 56 1 0
55 57 1 0
57 58 2 0
57 59 1 0
59 60 1 0
59 61 1 0
61 62 1 0
62 63 2 0
62 64 1 0
64 65 1 0
65 66 1 0
64 67 1 0
67 68 1 0
68 69 2 0
68 70 1 0
70 71 2 0
71 72 1 0
72 73 2 0
73 74 1 0
74 75 2 0
75 76 1 0
76 77 2 0
77 78 1 0
78 79 2 0
42 33 1 0
79 70 1 0
41 36 1 0
78 73 1 0
1 80 1 0
1 81 1 0
1 82 1 0
3 83 1 6
5 84 1 0
5 85 1 0
6 86 1 1
10 87 1 0
10 88 1 0
10 89 1 0
11 90 1 6
14 91 1 0
15 92 1 6
16 93 1 0
16 94 1 0
16 95 1 0
17 96 1 0
17 97 1 0
17 98 1 0
19 99 1 0
19100 1 0
19101 1 0
22102 1 6
23103 1 0
23104 1 0
23105 1 0
24106 1 0
27107 1 1
28108 1 0
28109 1 0
29110 1 0
30111 1 0
34112 1 0
37113 1 0
38114 1 0
39115 1 0
40116 1 0
43117 1 6
47118 1 0
47119 1 0
47120 1 0
48121 1 1
51122 1 0
52123 1 6
53124 1 0
53125 1 0
53126 1 0
54127 1 0
54128 1 0
54129 1 0
56130 1 0
56131 1 0
56132 1 0
59133 1 1
60134 1 0
60135 1 0
60136 1 0
61137 1 0
64138 1 6
65139 1 0
65140 1 0
66141 1 0
67142 1 0
71143 1 0
74144 1 0
75145 1 0
76146 1 0
77147 1 0
M END
PDB for NP0022380 (Echinoserine)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 -3.640 -2.331 0.712 0.00 0.00 C+0 HETATM 2 S UNK 0 -2.248 -3.378 1.090 0.00 0.00 S+0 HETATM 3 C UNK 0 -0.703 -2.898 0.297 0.00 0.00 C+0 HETATM 4 S UNK 0 -0.878 -3.132 -1.475 0.00 0.00 S+0 HETATM 5 C UNK 0 -2.094 -2.031 -2.211 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.076 -2.215 -3.718 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.778 -1.909 -4.303 0.00 0.00 C+0 HETATM 8 O UNK 0 0.178 -1.742 -3.464 0.00 0.00 O+0 HETATM 9 N UNK 0 -0.479 -1.788 -5.648 0.00 0.00 N+0 HETATM 10 C UNK 0 -1.538 -2.095 -6.636 0.00 0.00 C+0 HETATM 11 C UNK 0 0.780 -1.350 -6.211 0.00 0.00 C+0 HETATM 12 C UNK 0 1.838 -2.281 -5.818 0.00 0.00 C+0 HETATM 13 O UNK 0 3.047 -2.162 -6.155 0.00 0.00 O+0 HETATM 14 O UNK 0 1.537 -3.378 -5.029 0.00 0.00 O+0 HETATM 15 C UNK 0 1.110 0.092 -6.021 0.00 0.00 C+0 HETATM 16 C UNK 0 1.258 0.620 -4.654 0.00 0.00 C+0 HETATM 17 C UNK 0 2.424 0.364 -6.776 0.00 0.00 C+0 HETATM 18 N UNK 0 -3.214 -1.492 -4.263 0.00 0.00 N+0 HETATM 19 C UNK 0 -4.330 -2.226 -4.803 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.272 -0.082 -4.203 0.00 0.00 C+0 HETATM 21 O UNK 0 -2.315 0.554 -3.623 0.00 0.00 O+0 HETATM 22 C UNK 0 -4.348 0.708 -4.753 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.194 0.716 -6.307 0.00 0.00 C+0 HETATM 24 N UNK 0 -4.237 2.123 -4.369 0.00 0.00 N+0 HETATM 25 C UNK 0 -5.371 2.939 -4.478 0.00 0.00 C+0 HETATM 26 O UNK 0 -6.447 2.461 -4.912 0.00 0.00 O+0 HETATM 27 C UNK 0 -5.374 4.389 -4.102 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.156 5.120 -4.559 0.00 0.00 C+0 HETATM 29 O UNK 0 -4.073 5.206 -5.926 0.00 0.00 O+0 HETATM 30 N UNK 0 -6.569 5.053 -4.560 0.00 0.00 N+0 HETATM 31 C UNK 0 -7.628 5.507 -3.749 0.00 0.00 C+0 HETATM 32 O UNK 0 -7.581 5.337 -2.514 0.00 0.00 O+0 HETATM 33 C UNK 0 -8.777 6.173 -4.338 0.00 0.00 C+0 HETATM 34 C UNK 0 -9.851 6.595 -3.590 0.00 0.00 C+0 HETATM 35 N UNK 0 -10.905 7.223 -4.189 0.00 0.00 N+0 HETATM 36 C UNK 0 -10.889 7.429 -5.527 0.00 0.00 C+0 HETATM 37 C UNK 0 -11.922 8.062 -6.179 0.00 0.00 C+0 HETATM 38 C UNK 0 -11.849 8.253 -7.547 0.00 0.00 C+0 HETATM 39 C UNK 0 -10.775 7.830 -8.291 0.00 0.00 C+0 HETATM 40 C UNK 0 -9.724 7.190 -7.656 0.00 0.00 C+0 HETATM 41 C UNK 0 -9.811 7.007 -6.286 0.00 0.00 C+0 HETATM 42 N UNK 0 -8.797 6.395 -5.653 0.00 0.00 N+0 HETATM 43 C UNK 0 0.402 -3.865 0.768 0.00 0.00 C+0 HETATM 44 C UNK 0 1.681 -3.549 0.152 0.00 0.00 C+0 HETATM 45 O UNK 0 1.584 -2.927 -0.988 0.00 0.00 O+0 HETATM 46 N UNK 0 3.002 -3.797 0.566 0.00 0.00 N+0 HETATM 47 C UNK 0 4.041 -3.236 -0.331 0.00 0.00 C+0 HETATM 48 C UNK 0 3.461 -4.503 1.710 0.00 0.00 C+0 HETATM 49 C UNK 0 4.192 -3.589 2.628 0.00 0.00 C+0 HETATM 50 O UNK 0 4.336 -2.404 2.275 0.00 0.00 O+0 HETATM 51 O UNK 0 4.719 -3.966 3.842 0.00 0.00 O+0 HETATM 52 C UNK 0 4.232 -5.769 1.441 0.00 0.00 C+0 HETATM 53 C UNK 0 4.631 -6.424 2.766 0.00 0.00 C+0 HETATM 54 C UNK 0 5.494 -5.647 0.664 0.00 0.00 C+0 HETATM 55 N UNK 0 0.359 -3.971 2.206 0.00 0.00 N+0 HETATM 56 C UNK 0 -0.123 -5.159 2.836 0.00 0.00 C+0 HETATM 57 C UNK 0 0.773 -2.867 2.952 0.00 0.00 C+0 HETATM 58 O UNK 0 1.198 -1.830 2.341 0.00 0.00 O+0 HETATM 59 C UNK 0 0.780 -2.737 4.437 0.00 0.00 C+0 HETATM 60 C UNK 0 -0.668 -2.777 4.957 0.00 0.00 C+0 HETATM 61 N UNK 0 1.328 -1.472 4.844 0.00 0.00 N+0 HETATM 62 C UNK 0 2.370 -1.428 5.798 0.00 0.00 C+0 HETATM 63 O UNK 0 2.814 -2.493 6.320 0.00 0.00 O+0 HETATM 64 C UNK 0 2.965 -0.095 6.198 0.00 0.00 C+0 HETATM 65 C UNK 0 1.863 0.795 6.656 0.00 0.00 C+0 HETATM 66 O UNK 0 1.238 0.164 7.742 0.00 0.00 O+0 HETATM 67 N UNK 0 3.936 -0.326 7.247 0.00 0.00 N+0 HETATM 68 C UNK 0 5.324 -0.377 7.003 0.00 0.00 C+0 HETATM 69 O UNK 0 5.721 -0.219 5.806 0.00 0.00 O+0 HETATM 70 C UNK 0 6.317 -0.599 8.039 0.00 0.00 C+0 HETATM 71 C UNK 0 6.005 -0.674 9.360 0.00 0.00 C+0 HETATM 72 N UNK 0 6.939 -0.880 10.323 0.00 0.00 N+0 HETATM 73 C UNK 0 8.233 -1.016 9.958 0.00 0.00 C+0 HETATM 74 C UNK 0 9.219 -1.225 10.894 0.00 0.00 C+0 HETATM 75 C UNK 0 10.539 -1.360 10.511 0.00 0.00 C+0 HETATM 76 C UNK 0 10.888 -1.289 9.185 0.00 0.00 C+0 HETATM 77 C UNK 0 9.931 -1.083 8.237 0.00 0.00 C+0 HETATM 78 C UNK 0 8.594 -0.944 8.614 0.00 0.00 C+0 HETATM 79 N UNK 0 7.636 -0.741 7.707 0.00 0.00 N+0 HETATM 80 H UNK 0 -4.226 -2.192 1.674 0.00 0.00 H+0 HETATM 81 H UNK 0 -3.385 -1.365 0.282 0.00 0.00 H+0 HETATM 82 H UNK 0 -4.385 -2.844 0.046 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.437 -1.857 0.576 0.00 0.00 H+0 HETATM 84 H UNK 0 -1.944 -0.980 -1.919 0.00 0.00 H+0 HETATM 85 H UNK 0 -3.115 -2.330 -1.887 0.00 0.00 H+0 HETATM 86 H UNK 0 -2.281 -3.314 -3.884 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.990 -3.073 -6.345 0.00 0.00 H+0 HETATM 88 H UNK 0 -2.294 -1.337 -6.699 0.00 0.00 H+0 HETATM 89 H UNK 0 -1.086 -2.251 -7.644 0.00 0.00 H+0 HETATM 90 H UNK 0 0.714 -1.433 -7.366 0.00 0.00 H+0 HETATM 91 H UNK 0 1.884 -4.297 -5.344 0.00 0.00 H+0 HETATM 92 H UNK 0 0.353 0.703 -6.579 0.00 0.00 H+0 HETATM 93 H UNK 0 1.773 1.641 -4.778 0.00 0.00 H+0 HETATM 94 H UNK 0 0.358 0.861 -4.095 0.00 0.00 H+0 HETATM 95 H UNK 0 2.045 0.066 -4.062 0.00 0.00 H+0 HETATM 96 H UNK 0 2.479 -0.242 -7.700 0.00 0.00 H+0 HETATM 97 H UNK 0 2.481 1.446 -7.047 0.00 0.00 H+0 HETATM 98 H UNK 0 3.298 0.151 -6.163 0.00 0.00 H+0 HETATM 99 H UNK 0 -5.273 -1.622 -4.633 0.00 0.00 H+0 HETATM 100 H UNK 0 -4.215 -2.478 -5.859 0.00 0.00 H+0 HETATM 101 H UNK 0 -4.535 -3.156 -4.187 0.00 0.00 H+0 HETATM 102 H UNK 0 -5.384 0.402 -4.611 0.00 0.00 H+0 HETATM 103 H UNK 0 -4.858 1.502 -6.723 0.00 0.00 H+0 HETATM 104 H UNK 0 -3.120 0.873 -6.505 0.00 0.00 H+0 HETATM 105 H UNK 0 -4.524 -0.273 -6.643 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.333 2.505 -4.026 0.00 0.00 H+0 HETATM 107 H UNK 0 -5.420 4.359 -2.961 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.229 4.638 -4.134 0.00 0.00 H+0 HETATM 109 H UNK 0 -4.211 6.145 -4.117 0.00 0.00 H+0 HETATM 110 H UNK 0 -3.272 5.750 -6.204 0.00 0.00 H+0 HETATM 111 H UNK 0 -6.660 5.220 -5.613 0.00 0.00 H+0 HETATM 112 H UNK 0 -9.839 6.414 -2.529 0.00 0.00 H+0 HETATM 113 H UNK 0 -12.764 8.393 -5.579 0.00 0.00 H+0 HETATM 114 H UNK 0 -12.680 8.760 -8.053 0.00 0.00 H+0 HETATM 115 H UNK 0 -10.736 7.990 -9.361 0.00 0.00 H+0 HETATM 116 H UNK 0 -8.845 6.831 -8.177 0.00 0.00 H+0 HETATM 117 H UNK 0 0.039 -4.854 0.373 0.00 0.00 H+0 HETATM 118 H UNK 0 5.032 -3.211 0.135 0.00 0.00 H+0 HETATM 119 H UNK 0 4.099 -3.763 -1.287 0.00 0.00 H+0 HETATM 120 H UNK 0 3.736 -2.164 -0.474 0.00 0.00 H+0 HETATM 121 H UNK 0 2.604 -4.881 2.358 0.00 0.00 H+0 HETATM 122 H UNK 0 5.698 -3.852 4.058 0.00 0.00 H+0 HETATM 123 H UNK 0 3.551 -6.479 0.939 0.00 0.00 H+0 HETATM 124 H UNK 0 3.856 -6.362 3.527 0.00 0.00 H+0 HETATM 125 H UNK 0 5.637 -6.042 3.092 0.00 0.00 H+0 HETATM 126 H UNK 0 4.788 -7.496 2.522 0.00 0.00 H+0 HETATM 127 H UNK 0 5.375 -5.491 -0.420 0.00 0.00 H+0 HETATM 128 H UNK 0 6.238 -4.947 1.079 0.00 0.00 H+0 HETATM 129 H UNK 0 6.059 -6.646 0.703 0.00 0.00 H+0 HETATM 130 H UNK 0 0.080 -6.038 2.166 0.00 0.00 H+0 HETATM 131 H UNK 0 0.433 -5.429 3.779 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.188 -5.112 3.142 0.00 0.00 H+0 HETATM 133 H UNK 0 1.357 -3.546 4.889 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.829 -2.025 5.763 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.386 -2.543 4.134 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.888 -3.777 5.378 0.00 0.00 H+0 HETATM 137 H UNK 0 0.977 -0.558 4.455 0.00 0.00 H+0 HETATM 138 H UNK 0 3.530 0.295 5.310 0.00 0.00 H+0 HETATM 139 H UNK 0 1.151 0.958 5.805 0.00 0.00 H+0 HETATM 140 H UNK 0 2.274 1.755 7.024 0.00 0.00 H+0 HETATM 141 H UNK 0 1.008 -0.779 7.525 0.00 0.00 H+0 HETATM 142 H UNK 0 3.577 -0.459 8.226 0.00 0.00 H+0 HETATM 143 H UNK 0 4.959 -0.565 9.676 0.00 0.00 H+0 HETATM 144 H UNK 0 8.947 -1.284 11.927 0.00 0.00 H+0 HETATM 145 H UNK 0 11.303 -1.526 11.269 0.00 0.00 H+0 HETATM 146 H UNK 0 11.933 -1.396 8.862 0.00 0.00 H+0 HETATM 147 H UNK 0 10.140 -1.015 7.162 0.00 0.00 H+0 CONECT 1 2 80 81 82 CONECT 2 1 3 CONECT 3 2 4 43 83 CONECT 4 3 5 CONECT 5 4 6 84 85 CONECT 6 5 7 18 86 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 11 CONECT 10 9 87 88 89 CONECT 11 9 12 15 90 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 91 CONECT 15 11 16 17 92 CONECT 16 15 93 94 95 CONECT 17 15 96 97 98 CONECT 18 6 19 20 CONECT 19 18 99 100 101 CONECT 20 18 21 22 CONECT 21 20 CONECT 22 20 23 24 102 CONECT 23 22 103 104 105 CONECT 24 22 25 106 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 30 107 CONECT 28 27 29 108 109 CONECT 29 28 110 CONECT 30 27 31 111 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 42 CONECT 34 33 35 112 CONECT 35 34 36 CONECT 36 35 37 41 CONECT 37 36 38 113 CONECT 38 37 39 114 CONECT 39 38 40 115 CONECT 40 39 41 116 CONECT 41 40 42 36 CONECT 42 41 33 CONECT 43 3 44 55 117 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 48 CONECT 47 46 118 119 120 CONECT 48 46 49 52 121 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 122 CONECT 52 48 53 54 123 CONECT 53 52 124 125 126 CONECT 54 52 127 128 129 CONECT 55 43 56 57 CONECT 56 55 130 131 132 CONECT 57 55 58 59 CONECT 58 57 CONECT 59 57 60 61 133 CONECT 60 59 134 135 136 CONECT 61 59 62 137 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 65 67 138 CONECT 65 64 66 139 140 CONECT 66 65 141 CONECT 67 64 68 142 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 79 CONECT 71 70 72 143 CONECT 72 71 73 CONECT 73 72 74 78 CONECT 74 73 75 144 CONECT 75 74 76 145 CONECT 76 75 77 146 CONECT 77 76 78 147 CONECT 78 77 79 73 CONECT 79 78 70 CONECT 80 1 CONECT 81 1 CONECT 82 1 CONECT 83 3 CONECT 84 5 CONECT 85 5 CONECT 86 6 CONECT 87 10 CONECT 88 10 CONECT 89 10 CONECT 90 11 CONECT 91 14 CONECT 92 15 CONECT 93 16 CONECT 94 16 CONECT 95 16 CONECT 96 17 CONECT 97 17 CONECT 98 17 CONECT 99 19 CONECT 100 19 CONECT 101 19 CONECT 102 22 CONECT 103 23 CONECT 104 23 CONECT 105 23 CONECT 106 24 CONECT 107 27 CONECT 108 28 CONECT 109 28 CONECT 110 29 CONECT 111 30 CONECT 112 34 CONECT 113 37 CONECT 114 38 CONECT 115 39 CONECT 116 40 CONECT 117 43 CONECT 118 47 CONECT 119 47 CONECT 120 47 CONECT 121 48 CONECT 122 51 CONECT 123 52 CONECT 124 53 CONECT 125 53 CONECT 126 53 CONECT 127 54 CONECT 128 54 CONECT 129 54 CONECT 130 56 CONECT 131 56 CONECT 132 56 CONECT 133 59 CONECT 134 60 CONECT 135 60 CONECT 136 60 CONECT 137 61 CONECT 138 64 CONECT 139 65 CONECT 140 65 CONECT 141 66 CONECT 142 67 CONECT 143 71 CONECT 144 74 CONECT 145 75 CONECT 146 76 CONECT 147 77 MASTER 0 0 0 0 0 0 0 0 147 0 300 0 END SMILES for NP0022380 (Echinoserine)[H]OC(=O)[C@@]([H])(N(C(=O)[C@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C1=C([H])N=C2C([H])=C([H])C([H])=C([H])C2=N1)C([H])([H])O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])S[C@@]([H])(SC([H])([H])[H])[C@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C1=C([H])N=C2C([H])=C([H])C([H])=C([H])C2=N1)C([H])([H])O[H])C([H])([H])[H])C([H])([H])[H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0022380 (Echinoserine)InChI=1S/C51H68N12O14S2/c1-25(2)38(49(74)75)61(8)47(72)37(60(7)45(70)27(5)54-43(68)35(22-64)58-41(66)33-20-52-29-16-12-14-18-31(29)56-33)24-79-51(78-11)40(48(73)62(9)39(26(3)4)50(76)77)63(10)46(71)28(6)55-44(69)36(23-65)59-42(67)34-21-53-30-17-13-15-19-32(30)57-34/h12-21,25-28,35-40,51,64-65H,22-24H2,1-11H3,(H,54,68)(H,55,69)(H,58,66)(H,59,67)(H,74,75)(H,76,77)/t27-,28-,35+,36+,37+,38-,39-,40+,51+/m0/s1 3D Structure for NP0022380 (Echinoserine) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C51H68N12O14S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1137.3000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1136.44194 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-[(2R,3R)-3-{[(2S)-2-{[(1S)-1-carboxy-2-methylpropyl](methyl)carbamoyl}-2-[(2S)-2-[(2R)-3-hydroxy-2-[(quinoxalin-2-yl)formamido]propanamido]-N-methylpropanamido]ethyl]sulfanyl}-2-[(2S)-2-[(2R)-3-hydroxy-2-[(quinoxalin-2-yl)formamido]propanamido]-N-methylpropanamido]-N-methyl-3-(methylsulfanyl)propanamido]-3-methylbutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-[(2R,3R)-3-{[(2S)-2-{[(1S)-1-carboxy-2-methylpropyl](methyl)carbamoyl}-2-[(2S)-2-[(2R)-3-hydroxy-2-(quinoxalin-2-ylformamido)propanamido]-N-methylpropanamido]ethyl]sulfanyl}-2-[(2S)-2-[(2R)-3-hydroxy-2-(quinoxalin-2-ylformamido)propanamido]-N-methylpropanamido]-N-methyl-3-(methylsulfanyl)propanamido]-3-methylbutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CSC(SCC(N(C)C(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)C1=NC2=CC=CC=C2N=C1)C(=O)N(C)[C@@H](C(C)C)C(O)=O)C(N(C)C(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)C1=NC2=CC=CC=C2N=C1)C(=O)N(C)[C@@H](C(C)C)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C51H68N12O14S2/c1-25(2)38(49(74)75)61(8)47(72)37(60(7)45(70)27(5)54-43(68)35(22-64)58-41(66)33-20-52-29-16-12-14-18-31(29)56-33)24-79-51(78-11)40(48(73)62(9)39(26(3)4)50(76)77)63(10)46(71)28(6)55-44(69)36(23-65)59-42(67)34-21-53-30-17-13-15-19-32(30)57-34/h12-21,25-28,35-40,51,64-65H,22-24H2,1-11H3,(H,54,68)(H,55,69)(H,58,66)(H,59,67)(H,74,75)(H,76,77)/t27-,28-,35+,36+,37?,38-,39-,40?,51?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IZAHRQDCJNCMKL-RQLJINDISA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA007704 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00016546 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444997 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139585247 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
