Showing NP-Card for Xeneprotide A (NP0017057)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 01:52:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:24:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0017057 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Xeneprotide A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Xeneprotide A is found in Xenorhabdus sp. Based on a literature review very few articles have been published on Xeneprotide A. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0017057 (Xeneprotide A)
Mrv1652307042107243D
91 97 0 0 0 0 999 V2000
2.5207 0.3876 -2.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7190 -0.0538 -1.0322 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6947 -1.4552 -0.9540 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9059 -2.3993 -1.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3080 -3.2097 -2.3418 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5072 -2.5236 -1.0350 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8998 -3.9742 -0.7518 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0571 -4.5323 -2.1218 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3457 -3.3519 -2.9759 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4489 -2.1865 -2.0652 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2501 -1.0599 -2.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8194 -0.8862 -3.3385 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5862 0.0104 -1.2491 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0507 0.3338 -1.4037 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9860 -0.7686 -1.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5754 -1.5852 -2.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3686 -2.5073 -1.4970 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3205 -2.3245 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9587 -3.0000 0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7712 -2.6266 2.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9300 -1.5639 2.3974 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2987 -0.8980 1.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4649 -1.2465 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1328 -0.0782 0.0784 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1972 0.6579 0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6283 0.0043 1.7593 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6957 2.0066 0.7146 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8910 2.8078 -0.5235 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2524 4.1569 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9549 4.6423 -0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1135 5.8791 -0.1600 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0444 6.2300 0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2930 7.3524 1.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4852 7.4481 1.9901 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3640 6.3978 1.9685 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0088 5.2739 1.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8267 5.1477 0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7054 2.1567 1.0662 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7578 1.2674 1.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2317 1.0770 2.3325 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4800 0.4720 0.1307 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1004 -0.6881 0.8017 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4770 -0.9073 0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3163 -0.1065 0.3890 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0006 -2.0928 1.5787 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4850 -2.1529 1.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2773 -1.6092 2.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6438 -1.7011 2.4553 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2741 -2.3471 1.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4595 -2.8973 0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0874 -2.7963 0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9147 0.1126 -3.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6944 1.4630 -2.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4881 -0.1802 -2.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7376 0.3934 -1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6735 -2.0304 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8650 -3.9295 -0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1099 -4.4822 -0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8414 -5.3162 -2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1189 -5.0536 -2.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5888 -3.1482 -3.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3105 -3.5229 -3.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0649 0.9201 -1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2541 1.2163 -0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2589 0.7935 -2.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4607 -1.5401 -3.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9226 -3.2380 -2.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6244 -3.8394 0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2590 -3.1390 2.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7856 -1.2732 3.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6421 -0.0641 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6041 -0.8726 0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2897 2.5888 1.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3532 2.4741 -1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9663 3.0887 -0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6402 4.0948 -1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9224 6.5209 -0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4042 8.1954 1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7217 8.3536 2.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3178 6.4351 2.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7272 4.4703 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9150 3.1910 1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3984 1.0426 -0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4353 -1.3656 1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5927 -2.9860 1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6941 -2.1089 2.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7674 -1.1041 3.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2618 -1.2672 3.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3546 -2.4262 1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9356 -3.4061 -0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4606 -3.2403 -0.2791 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 2 0 0 0 0
4 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
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
13 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
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
27 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
41 2 1 0 0 0 0
51 46 1 0 0 0 0
10 6 1 0 0 0 0
23 15 1 0 0 0 0
37 29 1 0 0 0 0
23 18 1 0 0 0 0
37 32 1 0 0 0 0
1 52 1 0 0 0 0
1 53 1 0 0 0 0
1 54 1 0 0 0 0
2 55 1 6 0 0 0
6 56 1 1 0 0 0
7 57 1 0 0 0 0
7 58 1 0 0 0 0
8 59 1 0 0 0 0
8 60 1 0 0 0 0
9 61 1 0 0 0 0
9 62 1 0 0 0 0
13 63 1 6 0 0 0
14 64 1 0 0 0 0
14 65 1 0 0 0 0
16 66 1 0 0 0 0
17 67 1 0 0 0 0
19 68 1 0 0 0 0
20 69 1 0 0 0 0
21 70 1 0 0 0 0
22 71 1 0 0 0 0
24 72 1 0 0 0 0
27 73 1 1 0 0 0
28 74 1 0 0 0 0
28 75 1 0 0 0 0
30 76 1 0 0 0 0
31 77 1 0 0 0 0
33 78 1 0 0 0 0
34 79 1 0 0 0 0
35 80 1 0 0 0 0
36 81 1 0 0 0 0
38 82 1 0 0 0 0
41 83 1 6 0 0 0
42 84 1 0 0 0 0
45 85 1 0 0 0 0
45 86 1 0 0 0 0
47 87 1 0 0 0 0
48 88 1 0 0 0 0
49 89 1 0 0 0 0
50 90 1 0 0 0 0
51 91 1 0 0 0 0
M END
3D MOL for NP0017057 (Xeneprotide A)
RDKit 3D
91 97 0 0 0 0 0 0 0 0999 V2000
2.5207 0.3876 -2.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7190 -0.0538 -1.0322 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6947 -1.4552 -0.9540 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9059 -2.3993 -1.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3080 -3.2097 -2.3418 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5072 -2.5236 -1.0350 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8998 -3.9742 -0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0571 -4.5323 -2.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3457 -3.3519 -2.9759 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4489 -2.1865 -2.0652 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2501 -1.0599 -2.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8194 -0.8862 -3.3385 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5862 0.0104 -1.2491 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0507 0.3338 -1.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9860 -0.7686 -1.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5754 -1.5852 -2.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3686 -2.5073 -1.4970 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3205 -2.3245 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9587 -3.0000 0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7712 -2.6266 2.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9300 -1.5639 2.3974 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2987 -0.8980 1.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4649 -1.2465 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1328 -0.0782 0.0784 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1972 0.6579 0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6283 0.0043 1.7593 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6957 2.0066 0.7146 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8910 2.8078 -0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2524 4.1569 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9549 4.6423 -0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1135 5.8791 -0.1600 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0444 6.2300 0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2930 7.3524 1.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4852 7.4481 1.9901 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3640 6.3978 1.9685 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0088 5.2739 1.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8267 5.1477 0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7054 2.1567 1.0662 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7578 1.2674 1.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2317 1.0770 2.3325 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4800 0.4720 0.1307 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1004 -0.6881 0.8017 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4770 -0.9073 0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3163 -0.1065 0.3890 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0006 -2.0928 1.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4850 -2.1529 1.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2773 -1.6092 2.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6438 -1.7011 2.4553 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2741 -2.3471 1.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4595 -2.8973 0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0874 -2.7963 0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9147 0.1126 -3.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6944 1.4630 -2.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4881 -0.1802 -2.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7376 0.3934 -1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6735 -2.0304 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8650 -3.9295 -0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1099 -4.4822 -0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8414 -5.3162 -2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1189 -5.0536 -2.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5888 -3.1482 -3.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3105 -3.5229 -3.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0649 0.9201 -1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2541 1.2163 -0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2589 0.7935 -2.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4607 -1.5401 -3.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9226 -3.2380 -2.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6244 -3.8394 0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2590 -3.1390 2.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7856 -1.2732 3.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6421 -0.0641 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6041 -0.8726 0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2897 2.5888 1.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3532 2.4741 -1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9663 3.0887 -0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6402 4.0948 -1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9224 6.5209 -0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4042 8.1954 1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7217 8.3536 2.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3178 6.4351 2.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7272 4.4703 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9150 3.1910 1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3984 1.0426 -0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4353 -1.3656 1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5927 -2.9860 1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6941 -2.1089 2.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7674 -1.1041 3.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2618 -1.2672 3.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3546 -2.4262 1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9356 -3.4061 -0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4606 -3.2403 -0.2791 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 2 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
13 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 2 0
30 31 1 0
31 32 1 0
32 33 2 0
33 34 1 0
34 35 2 0
35 36 1 0
36 37 2 0
27 38 1 0
38 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 2 0
43 45 1 0
45 46 1 0
46 47 2 0
47 48 1 0
48 49 2 0
49 50 1 0
50 51 2 0
41 2 1 0
51 46 1 0
10 6 1 0
23 15 1 0
37 29 1 0
23 18 1 0
37 32 1 0
1 52 1 0
1 53 1 0
1 54 1 0
2 55 1 6
6 56 1 1
7 57 1 0
7 58 1 0
8 59 1 0
8 60 1 0
9 61 1 0
9 62 1 0
13 63 1 6
14 64 1 0
14 65 1 0
16 66 1 0
17 67 1 0
19 68 1 0
20 69 1 0
21 70 1 0
22 71 1 0
24 72 1 0
27 73 1 1
28 74 1 0
28 75 1 0
30 76 1 0
31 77 1 0
33 78 1 0
34 79 1 0
35 80 1 0
36 81 1 0
38 82 1 0
41 83 1 6
42 84 1 0
45 85 1 0
45 86 1 0
47 87 1 0
48 88 1 0
49 89 1 0
50 90 1 0
51 91 1 0
M END
3D SDF for NP0017057 (Xeneprotide A)
Mrv1652307042107243D
91 97 0 0 0 0 999 V2000
2.5207 0.3876 -2.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7190 -0.0538 -1.0322 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6947 -1.4552 -0.9540 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9059 -2.3993 -1.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3080 -3.2097 -2.3418 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5072 -2.5236 -1.0350 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8998 -3.9742 -0.7518 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0571 -4.5323 -2.1218 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3457 -3.3519 -2.9759 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4489 -2.1865 -2.0652 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2501 -1.0599 -2.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8194 -0.8862 -3.3385 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5862 0.0104 -1.2491 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0507 0.3338 -1.4037 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9860 -0.7686 -1.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5754 -1.5852 -2.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3686 -2.5073 -1.4970 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3205 -2.3245 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9587 -3.0000 0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7712 -2.6266 2.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9300 -1.5639 2.3974 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2987 -0.8980 1.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4649 -1.2465 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1328 -0.0782 0.0784 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1972 0.6579 0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6283 0.0043 1.7593 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6957 2.0066 0.7146 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8910 2.8078 -0.5235 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2524 4.1569 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9549 4.6423 -0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1135 5.8791 -0.1600 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0444 6.2300 0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3640 6.3978 1.9685 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8267 5.1477 0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2317 1.0770 2.3325 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.4770 -0.9073 0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.0874 -2.7963 0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9147 0.1126 -3.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6944 1.4630 -2.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4881 -0.1802 -2.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7376 0.3934 -1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2897 2.5888 1.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9150 3.1910 1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.2618 -1.2672 3.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3546 -2.4262 1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9356 -3.4061 -0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4606 -3.2403 -0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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4 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
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
13 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
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
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33 34 1 0 0 0 0
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16 66 1 0 0 0 0
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19 68 1 0 0 0 0
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49 89 1 0 0 0 0
50 90 1 0 0 0 0
51 91 1 0 0 0 0
M END
> <DATABASE_ID>
NP0017057
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]N(C(=O)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)O[C@]1([H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12
> <INCHI_IDENTIFIER>
InChI=1S/C39H40N6O6/c1-23-35(44-34(46)18-24-10-3-2-4-11-24)37(48)42-31(19-25-21-40-29-14-7-5-12-27(25)29)36(47)43-32(20-26-22-41-30-15-8-6-13-28(26)30)38(49)45-17-9-16-33(45)39(50)51-23/h2-8,10-15,21-23,31-33,35,40-41H,9,16-20H2,1H3,(H,42,48)(H,43,47)(H,44,46)/t23-,31+,32-,33+,35+/m1/s1
> <INCHI_KEY>
LXPNBOVHJXILAR-MLVOZCEISA-N
> <FORMULA>
C39H40N6O6
> <MOLECULAR_WEIGHT>
688.785
> <EXACT_MASS>
688.300933032
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
91
> <JCHEM_AVERAGE_POLARIZABILITY>
73.60820286012118
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(3R,4S,7S,10R,15aS)-7,10-bis[(1H-indol-3-yl)methyl]-3-methyl-1,5,8,11-tetraoxo-tetradecahydropyrrolo[2,1-c]1-oxa-4,7,10-triazacyclotridecan-4-yl]-2-phenylacetamide
> <ALOGPS_LOGP>
3.82
> <JCHEM_LOGP>
3.281896597666666
> <ALOGPS_LOGS>
-5.26
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.806106538424002
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.886724999123597
> <JCHEM_PKA_STRONGEST_BASIC>
-2.48791389108786
> <JCHEM_POLAR_SURFACE_AREA>
165.48999999999998
> <JCHEM_REFRACTIVITY>
188.12560000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.78e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[(3R,4S,7S,10R,15aS)-7,10-bis(1H-indol-3-ylmethyl)-3-methyl-1,5,8,11-tetraoxo-decahydropyrrolo[2,1-c]1-oxa-4,7,10-triazacyclotridecan-4-yl]-2-phenylacetamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0017057 (Xeneprotide A)
RDKit 3D
91 97 0 0 0 0 0 0 0 0999 V2000
2.5207 0.3876 -2.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7190 -0.0538 -1.0322 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6947 -1.4552 -0.9540 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9059 -2.3993 -1.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3080 -3.2097 -2.3418 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5072 -2.5236 -1.0350 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.3457 -3.3519 -2.9759 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4489 -2.1865 -2.0652 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2501 -1.0599 -2.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5862 0.0104 -1.2491 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0507 0.3338 -1.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9860 -0.7686 -1.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5754 -1.5852 -2.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3686 -2.5073 -1.4970 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3205 -2.3245 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9587 -3.0000 0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7712 -2.6266 2.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9300 -1.5639 2.3974 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2987 -0.8980 1.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4649 -1.2465 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1328 -0.0782 0.0784 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1972 0.6579 0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6283 0.0043 1.7593 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6957 2.0066 0.7146 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8910 2.8078 -0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2524 4.1569 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9549 4.6423 -0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1135 5.8791 -0.1600 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0444 6.2300 0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2930 7.3524 1.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4852 7.4481 1.9901 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3640 6.3978 1.9685 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0088 5.2739 1.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8267 5.1477 0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7054 2.1567 1.0662 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7578 1.2674 1.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2317 1.0770 2.3325 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4800 0.4720 0.1307 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1004 -0.6881 0.8017 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4770 -0.9073 0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3163 -0.1065 0.3890 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0006 -2.0928 1.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4850 -2.1529 1.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2773 -1.6092 2.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6438 -1.7011 2.4553 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2741 -2.3471 1.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4595 -2.8973 0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0874 -2.7963 0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9147 0.1126 -3.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6944 1.4630 -2.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4881 -0.1802 -2.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.9226 -3.2380 -2.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.2590 -3.1390 2.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7856 -1.2732 3.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6041 -0.8726 0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2897 2.5888 1.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3532 2.4741 -1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6402 4.0948 -1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9224 6.5209 -0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4042 8.1954 1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7217 8.3536 2.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3178 6.4351 2.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7272 4.4703 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9150 3.1910 1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3984 1.0426 -0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4353 -1.3656 1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5927 -2.9860 1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6941 -2.1089 2.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7674 -1.1041 3.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2618 -1.2672 3.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3546 -2.4262 1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9356 -3.4061 -0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4606 -3.2403 -0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
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11 12 2 0
11 13 1 0
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27 38 1 0
38 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
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46 47 2 0
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48 49 2 0
49 50 1 0
50 51 2 0
41 2 1 0
51 46 1 0
10 6 1 0
23 15 1 0
37 29 1 0
23 18 1 0
37 32 1 0
1 52 1 0
1 53 1 0
1 54 1 0
2 55 1 6
6 56 1 1
7 57 1 0
7 58 1 0
8 59 1 0
8 60 1 0
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9 62 1 0
13 63 1 6
14 64 1 0
14 65 1 0
16 66 1 0
17 67 1 0
19 68 1 0
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24 72 1 0
27 73 1 1
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28 75 1 0
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36 81 1 0
38 82 1 0
41 83 1 6
42 84 1 0
45 85 1 0
45 86 1 0
47 87 1 0
48 88 1 0
49 89 1 0
50 90 1 0
51 91 1 0
M END
PDB for NP0017057 (Xeneprotide A)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 2.521 0.388 -2.286 0.00 0.00 C+0 HETATM 2 C UNK 0 1.719 -0.054 -1.032 0.00 0.00 C+0 HETATM 3 O UNK 0 1.695 -1.455 -0.954 0.00 0.00 O+0 HETATM 4 C UNK 0 0.906 -2.399 -1.475 0.00 0.00 C+0 HETATM 5 O UNK 0 1.308 -3.210 -2.342 0.00 0.00 O+0 HETATM 6 C UNK 0 -0.507 -2.524 -1.035 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.900 -3.974 -0.752 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.057 -4.532 -2.122 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.346 -3.352 -2.976 0.00 0.00 C+0 HETATM 10 N UNK 0 -1.449 -2.187 -2.065 0.00 0.00 N+0 HETATM 11 C UNK 0 -2.250 -1.060 -2.194 0.00 0.00 C+0 HETATM 12 O UNK 0 -2.819 -0.886 -3.338 0.00 0.00 O+0 HETATM 13 C UNK 0 -2.586 0.010 -1.249 0.00 0.00 C+0 HETATM 14 C UNK 0 -4.051 0.334 -1.404 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.986 -0.769 -1.141 0.00 0.00 C+0 HETATM 16 C UNK 0 -5.575 -1.585 -2.105 0.00 0.00 C+0 HETATM 17 N UNK 0 -6.369 -2.507 -1.497 0.00 0.00 N+0 HETATM 18 C UNK 0 -6.321 -2.325 -0.182 0.00 0.00 C+0 HETATM 19 C UNK 0 -6.959 -3.000 0.839 0.00 0.00 C+0 HETATM 20 C UNK 0 -6.771 -2.627 2.153 0.00 0.00 C+0 HETATM 21 C UNK 0 -5.930 -1.564 2.397 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.299 -0.898 1.373 0.00 0.00 C+0 HETATM 23 C UNK 0 -5.465 -1.246 0.055 0.00 0.00 C+0 HETATM 24 N UNK 0 -2.133 -0.078 0.078 0.00 0.00 N+0 HETATM 25 C UNK 0 -1.197 0.658 0.793 0.00 0.00 C+0 HETATM 26 O UNK 0 -0.628 0.004 1.759 0.00 0.00 O+0 HETATM 27 C UNK 0 -0.696 2.007 0.715 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.891 2.808 -0.524 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.252 4.157 -0.235 0.00 0.00 C+0 HETATM 30 C UNK 0 0.955 4.642 -0.660 0.00 0.00 C+0 HETATM 31 N UNK 0 1.113 5.879 -0.160 0.00 0.00 N+0 HETATM 32 C UNK 0 0.044 6.230 0.587 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.293 7.352 1.300 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.485 7.448 1.990 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.364 6.398 1.968 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.009 5.274 1.245 0.00 0.00 C+0 HETATM 37 C UNK 0 -0.827 5.148 0.546 0.00 0.00 C+0 HETATM 38 N UNK 0 0.705 2.157 1.066 0.00 0.00 N+0 HETATM 39 C UNK 0 1.758 1.267 1.138 0.00 0.00 C+0 HETATM 40 O UNK 0 2.232 1.077 2.333 0.00 0.00 O+0 HETATM 41 C UNK 0 2.480 0.472 0.131 0.00 0.00 C+0 HETATM 42 N UNK 0 3.100 -0.688 0.802 0.00 0.00 N+0 HETATM 43 C UNK 0 4.477 -0.907 0.890 0.00 0.00 C+0 HETATM 44 O UNK 0 5.316 -0.107 0.389 0.00 0.00 O+0 HETATM 45 C UNK 0 5.001 -2.093 1.579 0.00 0.00 C+0 HETATM 46 C UNK 0 6.485 -2.153 1.565 0.00 0.00 C+0 HETATM 47 C UNK 0 7.277 -1.609 2.533 0.00 0.00 C+0 HETATM 48 C UNK 0 8.644 -1.701 2.455 0.00 0.00 C+0 HETATM 49 C UNK 0 9.274 -2.347 1.397 0.00 0.00 C+0 HETATM 50 C UNK 0 8.460 -2.897 0.418 0.00 0.00 C+0 HETATM 51 C UNK 0 7.087 -2.796 0.510 0.00 0.00 C+0 HETATM 52 H UNK 0 1.915 0.113 -3.163 0.00 0.00 H+0 HETATM 53 H UNK 0 2.694 1.463 -2.221 0.00 0.00 H+0 HETATM 54 H UNK 0 3.488 -0.180 -2.278 0.00 0.00 H+0 HETATM 55 H UNK 0 0.738 0.393 -1.224 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.674 -2.030 -0.062 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.865 -3.930 -0.200 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.110 -4.482 -0.164 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.841 -5.316 -2.156 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.119 -5.054 -2.459 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.589 -3.148 -3.760 0.00 0.00 H+0 HETATM 62 H UNK 0 -2.311 -3.523 -3.497 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.065 0.920 -1.704 0.00 0.00 H+0 HETATM 64 H UNK 0 -4.254 1.216 -0.714 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.259 0.794 -2.417 0.00 0.00 H+0 HETATM 66 H UNK 0 -5.461 -1.540 -3.179 0.00 0.00 H+0 HETATM 67 H UNK 0 -6.923 -3.238 -2.001 0.00 0.00 H+0 HETATM 68 H UNK 0 -7.624 -3.839 0.656 0.00 0.00 H+0 HETATM 69 H UNK 0 -7.259 -3.139 2.970 0.00 0.00 H+0 HETATM 70 H UNK 0 -5.786 -1.273 3.432 0.00 0.00 H+0 HETATM 71 H UNK 0 -4.642 -0.064 1.569 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.604 -0.873 0.627 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.290 2.589 1.508 0.00 0.00 H+0 HETATM 74 H UNK 0 -0.353 2.474 -1.417 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.966 3.089 -0.715 0.00 0.00 H+0 HETATM 76 H UNK 0 1.640 4.095 -1.292 0.00 0.00 H+0 HETATM 77 H UNK 0 1.922 6.521 -0.295 0.00 0.00 H+0 HETATM 78 H UNK 0 0.404 8.195 1.321 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.722 8.354 2.546 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.318 6.435 2.502 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.727 4.470 1.250 0.00 0.00 H+0 HETATM 82 H UNK 0 0.915 3.191 1.320 0.00 0.00 H+0 HETATM 83 H UNK 0 3.398 1.043 -0.231 0.00 0.00 H+0 HETATM 84 H UNK 0 2.435 -1.366 1.224 0.00 0.00 H+0 HETATM 85 H UNK 0 4.593 -2.986 1.081 0.00 0.00 H+0 HETATM 86 H UNK 0 4.694 -2.109 2.659 0.00 0.00 H+0 HETATM 87 H UNK 0 6.767 -1.104 3.359 0.00 0.00 H+0 HETATM 88 H UNK 0 9.262 -1.267 3.226 0.00 0.00 H+0 HETATM 89 H UNK 0 10.355 -2.426 1.324 0.00 0.00 H+0 HETATM 90 H UNK 0 8.936 -3.406 -0.418 0.00 0.00 H+0 HETATM 91 H UNK 0 6.461 -3.240 -0.279 0.00 0.00 H+0 CONECT 1 2 52 53 54 CONECT 2 1 3 41 55 CONECT 3 2 4 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 10 56 CONECT 7 6 8 57 58 CONECT 8 7 9 59 60 CONECT 9 8 10 61 62 CONECT 10 9 11 6 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 24 63 CONECT 14 13 15 64 65 CONECT 15 14 16 23 CONECT 16 15 17 66 CONECT 17 16 18 67 CONECT 18 17 19 23 CONECT 19 18 20 68 CONECT 20 19 21 69 CONECT 21 20 22 70 CONECT 22 21 23 71 CONECT 23 22 15 18 CONECT 24 13 25 72 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 38 73 CONECT 28 27 29 74 75 CONECT 29 28 30 37 CONECT 30 29 31 76 CONECT 31 30 32 77 CONECT 32 31 33 37 CONECT 33 32 34 78 CONECT 34 33 35 79 CONECT 35 34 36 80 CONECT 36 35 37 81 CONECT 37 36 29 32 CONECT 38 27 39 82 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 2 83 CONECT 42 41 43 84 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 85 86 CONECT 46 45 47 51 CONECT 47 46 48 87 CONECT 48 47 49 88 CONECT 49 48 50 89 CONECT 50 49 51 90 CONECT 51 50 46 91 CONECT 52 1 CONECT 53 1 CONECT 54 1 CONECT 55 2 CONECT 56 6 CONECT 57 7 CONECT 58 7 CONECT 59 8 CONECT 60 8 CONECT 61 9 CONECT 62 9 CONECT 63 13 CONECT 64 14 CONECT 65 14 CONECT 66 16 CONECT 67 17 CONECT 68 19 CONECT 69 20 CONECT 70 21 CONECT 71 22 CONECT 72 24 CONECT 73 27 CONECT 74 28 CONECT 75 28 CONECT 76 30 CONECT 77 31 CONECT 78 33 CONECT 79 34 CONECT 80 35 CONECT 81 36 CONECT 82 38 CONECT 83 41 CONECT 84 42 CONECT 85 45 CONECT 86 45 CONECT 87 47 CONECT 88 48 CONECT 89 49 CONECT 90 50 CONECT 91 51 MASTER 0 0 0 0 0 0 0 0 91 0 194 0 END SMILES for NP0017057 (Xeneprotide A)[H]N(C(=O)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)O[C@]1([H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12 INCHI for NP0017057 (Xeneprotide A)InChI=1S/C39H40N6O6/c1-23-35(44-34(46)18-24-10-3-2-4-11-24)37(48)42-31(19-25-21-40-29-14-7-5-12-27(25)29)36(47)43-32(20-26-22-41-30-15-8-6-13-28(26)30)38(49)45-17-9-16-33(45)39(50)51-23/h2-8,10-15,21-23,31-33,35,40-41H,9,16-20H2,1H3,(H,42,48)(H,43,47)(H,44,46)/t23-,31+,32-,33+,35+/m1/s1 3D Structure for NP0017057 (Xeneprotide A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C39H40N6O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 688.7850 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 688.30093 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-[(3R,4S,7S,10R,15aS)-7,10-bis[(1H-indol-3-yl)methyl]-3-methyl-1,5,8,11-tetraoxo-tetradecahydropyrrolo[2,1-c]1-oxa-4,7,10-triazacyclotridecan-4-yl]-2-phenylacetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | N-[(3R,4S,7S,10R,15aS)-7,10-bis(1H-indol-3-ylmethyl)-3-methyl-1,5,8,11-tetraoxo-decahydropyrrolo[2,1-c]1-oxa-4,7,10-triazacyclotridecan-4-yl]-2-phenylacetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@H]1OC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H]1NC(=O)CC1=CC=CC=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C39H40N6O6/c1-23-35(44-34(46)18-24-10-3-2-4-11-24)37(48)42-31(19-25-21-40-29-14-7-5-12-27(25)29)36(47)43-32(20-26-22-41-30-15-8-6-13-28(26)30)38(49)45-17-9-16-33(45)39(50)51-23/h2-8,10-15,21-23,31-33,35,40-41H,9,16-20H2,1H3,(H,42,48)(H,43,47)(H,44,46)/t23-,31+,32-,33+,35+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LXPNBOVHJXILAR-MLVOZCEISA-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 | NPA028424 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 146684566 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
