Showing NP-Card for [D-Asp³,Mser7]MC‐HtyR (NP0005465)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:41:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:52:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0005465 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | [D-Asp³,Mser7]MC‐HtyR | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | [D-Asp³,Mser7]MC‐HtyR is found in Planktothrix. Based on a literature review very few articles have been published on (2S,5R,8S,11R,15S,18S,19S,22R)-15-(3-carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-2-(hydroxymethyl)-8-[2-(4-hydroxyphenyl)ethyl]-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0005465 ([D-Asp³,Mser7]MC‐HtyR)
Mrv1652307012118023D
150152 0 0 0 0 999 V2000
10.2619 0.5474 2.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1927 -0.1605 2.6357 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0508 -0.0617 1.7153 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8912 -1.5376 1.3590 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1747 -1.9856 0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3173 -1.8455 -0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4670 -2.2483 -1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5259 -2.8079 -0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3657 -2.9358 0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2169 -2.5341 1.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9099 0.4737 2.4875 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1856 1.8368 3.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5315 0.2865 2.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9121 0.1990 1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5954 0.2966 -0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4420 -0.0158 0.9464 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8157 -0.1135 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3436 -0.3290 -0.3219 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5485 0.4427 0.5598 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6804 1.8382 0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6642 2.3007 1.9769 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8419 2.8173 -0.3488 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1780 4.1890 0.1487 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3210 5.1100 -1.0414 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6658 6.5342 -0.6238 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8012 7.3971 -1.7524 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7481 8.2704 -1.7877 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6615 8.3834 -0.7114 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9077 9.1388 -2.9020 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3141 2.7716 -1.2220 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5556 3.3793 -0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1074 4.0118 -1.9337 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3071 3.3594 0.2978 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7881 3.6588 0.0522 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0811 4.9682 0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9404 5.0752 1.6562 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3478 6.0692 0.3590 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6192 2.6183 0.5801 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7370 1.2739 0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4732 0.4011 1.1427 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1385 0.8246 -1.1084 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7030 1.8538 -2.0236 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8719 2.6302 -1.6021 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0446 1.8113 -1.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2966 1.4092 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4201 0.6597 0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3268 0.2931 -0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4623 -0.4662 -0.3122 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0817 0.6891 -1.9393 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9682 1.4298 -2.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6868 -0.4814 -1.2746 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3665 -1.3901 -0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6031 -1.6526 -0.8170 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9530 -2.1642 0.7131 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7321 -1.7091 1.9448 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3152 -3.5921 0.5340 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6368 -4.6868 1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3615 -5.5019 1.7516 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2159 -5.0622 0.9550 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2372 -4.1121 1.5598 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6772 -3.7521 2.8496 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8936 -5.4859 -0.3921 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0521 -5.9880 -1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6493 -5.4857 -1.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3827 -6.5531 -1.7037 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6092 -4.4477 -1.0494 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6267 -4.6751 -2.1741 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7978 -4.8049 -1.7723 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0375 -5.5067 -0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8608 -5.1293 0.3684 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3164 -6.6543 -0.2196 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5571 -3.5981 -1.9527 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9321 -2.6314 -1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1802 -2.3762 -0.8376 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0185 -1.8245 -0.1409 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1957 -2.1414 1.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1330 0.4714 2.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9876 1.6476 2.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5801 0.2966 1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4710 0.5431 0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1090 -1.7509 0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6939 -2.0948 2.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5288 -1.4189 -1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5248 -2.1164 -2.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4300 -3.1199 -1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1962 -3.3773 1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1391 -2.6572 2.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0012 -0.1952 3.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1394 1.8286 3.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3238 2.5845 2.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3913 2.0903 3.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7911 0.1984 3.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0952 1.0796 -0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3536 -0.6604 -0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6545 0.4011 -0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8909 -0.0858 1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4387 -0.0292 -1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0907 -0.1395 -1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2315 -0.0223 1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7563 2.4571 -0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4306 4.6313 0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1906 4.1185 0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0918 4.7955 -1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3495 5.1934 -1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6412 6.4880 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8710 6.9436 0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4741 7.7429 -0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5398 9.0879 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7808 8.7501 -3.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1457 10.1312 -2.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1925 2.2212 -2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2577 2.3685 0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8944 4.0974 0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8893 3.8850 -1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1072 6.8485 0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2482 2.9281 1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0407 0.7137 -1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0280 1.2315 -2.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9491 2.5335 -2.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5860 3.2398 -0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2299 3.3533 -2.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6339 1.6599 0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6193 0.3452 1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4567 -1.4732 -0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7671 0.4195 -2.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7655 1.7530 -3.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5420 -0.8725 -2.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9049 -2.1415 0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3152 -0.7881 1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4159 -2.5090 2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0223 -1.5302 2.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1750 -3.7053 -0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0408 -6.0362 1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8815 -3.2959 0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3046 -4.7253 1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0224 -4.5758 3.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7138 -6.7984 -1.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8128 -6.4345 -0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4002 -5.1611 -1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0424 -3.4219 -1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0194 -4.3369 -0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9575 -5.6096 -2.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6759 -3.8781 -2.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2380 -5.5273 -2.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5082 -7.2573 0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8882 -3.4095 -2.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0393 -1.9371 -0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5859 -3.0514 1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2865 -2.3575 1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9102 -1.3785 2.0211 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 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
3 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 2 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 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 3 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
22 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 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
34 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 1 0 0 0 0
44 45 2 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
47 49 1 0 0 0 0
49 50 2 0 0 0 0
41 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 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
60 61 1 0 0 0 0
59 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
68 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
10 5 1 0 0 0 0
75 18 1 0 0 0 0
50 44 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
3 80 1 6 0 0 0
4 81 1 0 0 0 0
4 82 1 0 0 0 0
6 83 1 0 0 0 0
7 84 1 0 0 0 0
8 85 1 0 0 0 0
9 86 1 0 0 0 0
10 87 1 0 0 0 0
11 88 1 1 0 0 0
12 89 1 0 0 0 0
12 90 1 0 0 0 0
12 91 1 0 0 0 0
13 92 1 0 0 0 0
15 93 1 0 0 0 0
15 94 1 0 0 0 0
15 95 1 0 0 0 0
16 96 1 0 0 0 0
17 97 1 0 0 0 0
18 98 1 6 0 0 0
19 99 1 0 0 0 0
22100 1 6 0 0 0
23101 1 0 0 0 0
23102 1 0 0 0 0
24103 1 0 0 0 0
24104 1 0 0 0 0
25105 1 0 0 0 0
25106 1 0 0 0 0
28107 1 0 0 0 0
28108 1 0 0 0 0
29109 1 0 0 0 0
29110 1 0 0 0 0
30111 1 0 0 0 0
33112 1 0 0 0 0
33113 1 0 0 0 0
34114 1 6 0 0 0
37115 1 0 0 0 0
38116 1 0 0 0 0
41117 1 6 0 0 0
42118 1 0 0 0 0
42119 1 0 0 0 0
43120 1 0 0 0 0
43121 1 0 0 0 0
45122 1 0 0 0 0
46123 1 0 0 0 0
48124 1 0 0 0 0
49125 1 0 0 0 0
50126 1 0 0 0 0
51127 1 0 0 0 0
54128 1 1 0 0 0
55129 1 0 0 0 0
55130 1 0 0 0 0
55131 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
61136 1 0 0 0 0
63137 1 0 0 0 0
63138 1 0 0 0 0
63139 1 0 0 0 0
66140 1 0 0 0 0
66141 1 0 0 0 0
67142 1 0 0 0 0
67143 1 0 0 0 0
68144 1 6 0 0 0
71145 1 0 0 0 0
72146 1 0 0 0 0
75147 1 6 0 0 0
76148 1 0 0 0 0
76149 1 0 0 0 0
76150 1 0 0 0 0
M END
3D MOL for NP0005465 ([D-Asp³,Mser7]MC‐HtyR)
RDKit 3D
150152 0 0 0 0 0 0 0 0999 V2000
10.2619 0.5474 2.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1927 -0.1605 2.6357 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0508 -0.0617 1.7153 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8912 -1.5376 1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1747 -1.9856 0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3173 -1.8455 -0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4670 -2.2483 -1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5259 -2.8079 -0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3657 -2.9358 0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2169 -2.5341 1.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9099 0.4737 2.4875 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1856 1.8368 3.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5315 0.2865 2.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9121 0.1990 1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5954 0.2966 -0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4420 -0.0158 0.9464 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8157 -0.1135 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3436 -0.3290 -0.3219 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5485 0.4427 0.5598 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6804 1.8382 0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6642 2.3007 1.9769 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8419 2.8173 -0.3488 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1780 4.1890 0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3210 5.1100 -1.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6658 6.5342 -0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8012 7.3971 -1.7524 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7481 8.2704 -1.7877 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6615 8.3834 -0.7114 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9077 9.1388 -2.9020 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3141 2.7716 -1.2220 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5556 3.3793 -0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1074 4.0118 -1.9337 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3071 3.3594 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7881 3.6588 0.0522 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0811 4.9682 0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9404 5.0752 1.6562 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3478 6.0692 0.3590 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6192 2.6183 0.5801 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7370 1.2739 0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4732 0.4011 1.1427 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1385 0.8246 -1.1084 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7030 1.8538 -2.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8719 2.6302 -1.6021 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0446 1.8113 -1.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2966 1.4092 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4201 0.6597 0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3268 0.2931 -0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4623 -0.4662 -0.3122 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0817 0.6891 -1.9393 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9682 1.4298 -2.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6868 -0.4814 -1.2746 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3665 -1.3901 -0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6031 -1.6526 -0.8170 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9530 -2.1642 0.7131 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7321 -1.7091 1.9448 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3152 -3.5921 0.5340 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6368 -4.6868 1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3615 -5.5019 1.7516 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2159 -5.0622 0.9550 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2372 -4.1121 1.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6772 -3.7521 2.8496 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8936 -5.4859 -0.3921 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0521 -5.9880 -1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6493 -5.4857 -1.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3827 -6.5531 -1.7037 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6092 -4.4477 -1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6267 -4.6751 -2.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7978 -4.8049 -1.7723 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0375 -5.5067 -0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8608 -5.1293 0.3684 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3164 -6.6543 -0.2196 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5571 -3.5981 -1.9527 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9321 -2.6314 -1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1802 -2.3762 -0.8376 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0185 -1.8245 -0.1409 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1957 -2.1414 1.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1330 0.4714 2.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9876 1.6476 2.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5801 0.2966 1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4710 0.5431 0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1090 -1.7509 0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6939 -2.0948 2.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5288 -1.4189 -1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5248 -2.1164 -2.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4300 -3.1199 -1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1962 -3.3773 1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1391 -2.6572 2.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0012 -0.1952 3.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1394 1.8286 3.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3238 2.5845 2.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3913 2.0903 3.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7911 0.1984 3.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0952 1.0796 -0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3536 -0.6604 -0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6545 0.4011 -0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8909 -0.0858 1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4387 -0.0292 -1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0907 -0.1395 -1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2315 -0.0223 1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7563 2.4571 -0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4306 4.6313 0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1906 4.1185 0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0918 4.7955 -1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3495 5.1934 -1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6412 6.4880 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8710 6.9436 0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4741 7.7429 -0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5398 9.0879 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7808 8.7501 -3.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1457 10.1312 -2.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1925 2.2212 -2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2577 2.3685 0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8944 4.0974 0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8893 3.8850 -1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1072 6.8485 0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2482 2.9281 1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0407 0.7137 -1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0280 1.2315 -2.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9491 2.5335 -2.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5860 3.2398 -0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2299 3.3533 -2.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6339 1.6599 0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6193 0.3452 1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4567 -1.4732 -0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7671 0.4195 -2.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7655 1.7530 -3.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5420 -0.8725 -2.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9049 -2.1415 0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3152 -0.7881 1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4159 -2.5090 2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0223 -1.5302 2.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1750 -3.7053 -0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0408 -6.0362 1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8815 -3.2959 0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3046 -4.7253 1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0224 -4.5758 3.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7138 -6.7984 -1.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8128 -6.4345 -0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4002 -5.1611 -1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0424 -3.4219 -1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0194 -4.3369 -0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9575 -5.6096 -2.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6759 -3.8781 -2.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2380 -5.5273 -2.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5082 -7.2573 0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8882 -3.4095 -2.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0393 -1.9371 -0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5859 -3.0514 1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2865 -2.3575 1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9102 -1.3785 2.0211 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 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
3 11 1 0
11 12 1 0
11 13 1 0
13 14 2 0
14 15 1 0
14 16 1 0
16 17 2 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 2 3
27 28 1 0
27 29 1 0
22 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
33 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
34 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 1 0
44 45 2 0
45 46 1 0
46 47 2 0
47 48 1 0
47 49 1 0
49 50 2 0
41 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
57 58 2 0
57 59 1 0
59 60 1 0
60 61 1 0
59 62 1 0
62 63 1 0
62 64 1 0
64 65 2 0
64 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 2 0
69 71 1 0
68 72 1 0
72 73 1 0
73 74 2 0
73 75 1 0
75 76 1 0
10 5 1 0
75 18 1 0
50 44 1 0
1 77 1 0
1 78 1 0
1 79 1 0
3 80 1 6
4 81 1 0
4 82 1 0
6 83 1 0
7 84 1 0
8 85 1 0
9 86 1 0
10 87 1 0
11 88 1 1
12 89 1 0
12 90 1 0
12 91 1 0
13 92 1 0
15 93 1 0
15 94 1 0
15 95 1 0
16 96 1 0
17 97 1 0
18 98 1 6
19 99 1 0
22100 1 6
23101 1 0
23102 1 0
24103 1 0
24104 1 0
25105 1 0
25106 1 0
28107 1 0
28108 1 0
29109 1 0
29110 1 0
30111 1 0
33112 1 0
33113 1 0
34114 1 6
37115 1 0
38116 1 0
41117 1 6
42118 1 0
42119 1 0
43120 1 0
43121 1 0
45122 1 0
46123 1 0
48124 1 0
49125 1 0
50126 1 0
51127 1 0
54128 1 1
55129 1 0
55130 1 0
55131 1 0
56132 1 0
59133 1 1
60134 1 0
60135 1 0
61136 1 0
63137 1 0
63138 1 0
63139 1 0
66140 1 0
66141 1 0
67142 1 0
67143 1 0
68144 1 6
71145 1 0
72146 1 0
75147 1 6
76148 1 0
76149 1 0
76150 1 0
M END
3D SDF for NP0005465 ([D-Asp³,Mser7]MC‐HtyR)
Mrv1652307012118023D
150152 0 0 0 0 999 V2000
10.2619 0.5474 2.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1927 -0.1605 2.6357 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0508 -0.0617 1.7153 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8912 -1.5376 1.3590 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1747 -1.9856 0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3173 -1.8455 -0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4670 -2.2483 -1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5259 -2.8079 -0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3657 -2.9358 0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2169 -2.5341 1.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9099 0.4737 2.4875 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1856 1.8368 3.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5315 0.2865 2.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9121 0.1990 1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5954 0.2966 -0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4420 -0.0158 0.9464 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8157 -0.1135 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3436 -0.3290 -0.3219 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5485 0.4427 0.5598 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6804 1.8382 0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6642 2.3007 1.9769 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8419 2.8173 -0.3488 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1780 4.1890 0.1487 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3210 5.1100 -1.0414 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6658 6.5342 -0.6238 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8012 7.3971 -1.7524 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7481 8.2704 -1.7877 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6615 8.3834 -0.7114 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9077 9.1388 -2.9020 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3141 2.7716 -1.2220 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5556 3.3793 -0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1074 4.0118 -1.9337 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3071 3.3594 0.2978 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7881 3.6588 0.0522 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0811 4.9682 0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9404 5.0752 1.6562 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3478 6.0692 0.3590 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6192 2.6183 0.5801 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7370 1.2739 0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4732 0.4011 1.1427 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1385 0.8246 -1.1084 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7030 1.8538 -2.0236 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8719 2.6302 -1.6021 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0446 1.8113 -1.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2966 1.4092 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4201 0.6597 0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3268 0.2931 -0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4623 -0.4662 -0.3122 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0817 0.6891 -1.9393 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9682 1.4298 -2.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6868 -0.4814 -1.2746 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3665 -1.3901 -0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6031 -1.6526 -0.8170 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9530 -2.1642 0.7131 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7321 -1.7091 1.9448 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3152 -3.5921 0.5340 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6368 -4.6868 1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3615 -5.5019 1.7516 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2159 -5.0622 0.9550 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2372 -4.1121 1.5598 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6772 -3.7521 2.8496 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8936 -5.4859 -0.3921 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0521 -5.9880 -1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6493 -5.4857 -1.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3827 -6.5531 -1.7037 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6092 -4.4477 -1.0494 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6267 -4.6751 -2.1741 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7978 -4.8049 -1.7723 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0375 -5.5067 -0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8608 -5.1293 0.3684 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3164 -6.6543 -0.2196 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5571 -3.5981 -1.9527 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9321 -2.6314 -1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1802 -2.3762 -0.8376 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0185 -1.8245 -0.1409 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1957 -2.1414 1.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1330 0.4714 2.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9876 1.6476 2.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5801 0.2966 1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4710 0.5431 0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1090 -1.7509 0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6939 -2.0948 2.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5288 -1.4189 -1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5248 -2.1164 -2.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4300 -3.1199 -1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1962 -3.3773 1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1391 -2.6572 2.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0012 -0.1952 3.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1394 1.8286 3.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3238 2.5845 2.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3913 2.0903 3.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7911 0.1984 3.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0952 1.0796 -0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3536 -0.6604 -0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6545 0.4011 -0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8909 -0.0858 1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4387 -0.0292 -1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0907 -0.1395 -1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2315 -0.0223 1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7563 2.4571 -0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4306 4.6313 0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1906 4.1185 0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0918 4.7955 -1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3495 5.1934 -1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6412 6.4880 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8710 6.9436 0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4741 7.7429 -0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5398 9.0879 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7808 8.7501 -3.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1457 10.1312 -2.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1925 2.2212 -2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2577 2.3685 0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8944 4.0974 0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8893 3.8850 -1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1072 6.8485 0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2482 2.9281 1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0407 0.7137 -1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0280 1.2315 -2.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9491 2.5335 -2.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5860 3.2398 -0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2299 3.3533 -2.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6339 1.6599 0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6193 0.3452 1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4567 -1.4732 -0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7671 0.4195 -2.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7655 1.7530 -3.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5420 -0.8725 -2.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9049 -2.1415 0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3152 -0.7881 1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4159 -2.5090 2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0223 -1.5302 2.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1750 -3.7053 -0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0408 -6.0362 1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8815 -3.2959 0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3046 -4.7253 1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0224 -4.5758 3.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7138 -6.7984 -1.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8128 -6.4345 -0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4002 -5.1611 -1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0424 -3.4219 -1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0194 -4.3369 -0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9575 -5.6096 -2.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6759 -3.8781 -2.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2380 -5.5273 -2.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5082 -7.2573 0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8882 -3.4095 -2.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0393 -1.9371 -0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5859 -3.0514 1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2865 -2.3575 1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9102 -1.3785 2.0211 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 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
3 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 2 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 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 3 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
22 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 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
34 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 1 0 0 0 0
44 45 2 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
47 49 1 0 0 0 0
49 50 2 0 0 0 0
41 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 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
60 61 1 0 0 0 0
59 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
68 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
10 5 1 0 0 0 0
75 18 1 0 0 0 0
50 44 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
3 80 1 6 0 0 0
4 81 1 0 0 0 0
4 82 1 0 0 0 0
6 83 1 0 0 0 0
7 84 1 0 0 0 0
8 85 1 0 0 0 0
9 86 1 0 0 0 0
10 87 1 0 0 0 0
11 88 1 1 0 0 0
12 89 1 0 0 0 0
12 90 1 0 0 0 0
12 91 1 0 0 0 0
13 92 1 0 0 0 0
15 93 1 0 0 0 0
15 94 1 0 0 0 0
15 95 1 0 0 0 0
16 96 1 0 0 0 0
17 97 1 0 0 0 0
18 98 1 6 0 0 0
19 99 1 0 0 0 0
22100 1 6 0 0 0
23101 1 0 0 0 0
23102 1 0 0 0 0
24103 1 0 0 0 0
24104 1 0 0 0 0
25105 1 0 0 0 0
25106 1 0 0 0 0
28107 1 0 0 0 0
28108 1 0 0 0 0
29109 1 0 0 0 0
29110 1 0 0 0 0
30111 1 0 0 0 0
33112 1 0 0 0 0
33113 1 0 0 0 0
34114 1 6 0 0 0
37115 1 0 0 0 0
38116 1 0 0 0 0
41117 1 6 0 0 0
42118 1 0 0 0 0
42119 1 0 0 0 0
43120 1 0 0 0 0
43121 1 0 0 0 0
45122 1 0 0 0 0
46123 1 0 0 0 0
48124 1 0 0 0 0
49125 1 0 0 0 0
50126 1 0 0 0 0
51127 1 0 0 0 0
54128 1 1 0 0 0
55129 1 0 0 0 0
55130 1 0 0 0 0
55131 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
61136 1 0 0 0 0
63137 1 0 0 0 0
63138 1 0 0 0 0
63139 1 0 0 0 0
66140 1 0 0 0 0
66141 1 0 0 0 0
67142 1 0 0 0 0
67143 1 0 0 0 0
68144 1 6 0 0 0
71145 1 0 0 0 0
72146 1 0 0 0 0
75147 1 6 0 0 0
76148 1 0 0 0 0
76149 1 0 0 0 0
76150 1 0 0 0 0
M END
> <DATABASE_ID>
NP0005465
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])C(=O)O[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C52H74N10O14/c1-29(25-30(2)42(76-6)26-34-11-8-7-9-12-34)14-20-36-31(3)45(67)60-39(50(72)73)22-23-44(66)62(5)41(28-63)49(71)56-32(4)46(68)59-38(21-17-33-15-18-35(64)19-16-33)48(70)61-40(51(74)75)27-43(65)57-37(47(69)58-36)13-10-24-55-52(53)54/h7-9,11-12,14-16,18-20,25,30-32,36-42,63-64H,10,13,17,21-24,26-28H2,1-6H3,(H,56,71)(H,57,65)(H,58,69)(H,59,68)(H,60,67)(H,61,70)(H,72,73)(H,74,75)(H4,53,54,55)/b20-14+,29-25+/t30-,31-,32+,36-,37-,38-,39+,40+,41-,42-/m0/s1
> <INCHI_KEY>
ULIJDDFJIHXKGH-RPENZYNSSA-N
> <FORMULA>
C52H74N10O14
> <MOLECULAR_WEIGHT>
1063.22
> <EXACT_MASS>
1062.538597103
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
150
> <JCHEM_AVERAGE_POLARIZABILITY>
112.11711428909264
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,5R,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-2-(hydroxymethyl)-8-[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
> <ALOGPS_LOGP>
0.69
> <JCHEM_LOGP>
-2.4256028939904537
> <ALOGPS_LOGS>
-4.79
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.6279681124233694
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.02307398521486
> <JCHEM_PKA_STRONGEST_BASIC>
10.855733723793893
> <JCHEM_POLAR_SURFACE_AREA>
383.5999999999999
> <JCHEM_REFRACTIVITY>
277.35920000000016
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.72e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,5R,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-2-(hydroxymethyl)-8-[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0005465 ([D-Asp³,Mser7]MC‐HtyR)
RDKit 3D
150152 0 0 0 0 0 0 0 0999 V2000
10.2619 0.5474 2.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1927 -0.1605 2.6357 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0508 -0.0617 1.7153 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8912 -1.5376 1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1747 -1.9856 0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3173 -1.8455 -0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4670 -2.2483 -1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5259 -2.8079 -0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3657 -2.9358 0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2169 -2.5341 1.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9099 0.4737 2.4875 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1856 1.8368 3.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5315 0.2865 2.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9121 0.1990 1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5954 0.2966 -0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4420 -0.0158 0.9464 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8157 -0.1135 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3436 -0.3290 -0.3219 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5485 0.4427 0.5598 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6804 1.8382 0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6642 2.3007 1.9769 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8419 2.8173 -0.3488 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1780 4.1890 0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3210 5.1100 -1.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6658 6.5342 -0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8012 7.3971 -1.7524 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7481 8.2704 -1.7877 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6615 8.3834 -0.7114 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9077 9.1388 -2.9020 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3141 2.7716 -1.2220 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5556 3.3793 -0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1074 4.0118 -1.9337 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3071 3.3594 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7881 3.6588 0.0522 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0811 4.9682 0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9404 5.0752 1.6562 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3478 6.0692 0.3590 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6192 2.6183 0.5801 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7370 1.2739 0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4732 0.4011 1.1427 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1385 0.8246 -1.1084 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7030 1.8538 -2.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8719 2.6302 -1.6021 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0446 1.8113 -1.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2966 1.4092 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4201 0.6597 0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3268 0.2931 -0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4623 -0.4662 -0.3122 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0817 0.6891 -1.9393 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9682 1.4298 -2.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6868 -0.4814 -1.2746 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3665 -1.3901 -0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6031 -1.6526 -0.8170 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9530 -2.1642 0.7131 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7321 -1.7091 1.9448 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3152 -3.5921 0.5340 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6368 -4.6868 1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3615 -5.5019 1.7516 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2159 -5.0622 0.9550 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2372 -4.1121 1.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6772 -3.7521 2.8496 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8936 -5.4859 -0.3921 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0521 -5.9880 -1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6493 -5.4857 -1.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3827 -6.5531 -1.7037 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6092 -4.4477 -1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6267 -4.6751 -2.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7978 -4.8049 -1.7723 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0375 -5.5067 -0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8608 -5.1293 0.3684 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3164 -6.6543 -0.2196 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5571 -3.5981 -1.9527 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9321 -2.6314 -1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1802 -2.3762 -0.8376 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0185 -1.8245 -0.1409 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1957 -2.1414 1.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1330 0.4714 2.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9876 1.6476 2.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5801 0.2966 1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4710 0.5431 0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1090 -1.7509 0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6939 -2.0948 2.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5288 -1.4189 -1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5248 -2.1164 -2.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4300 -3.1199 -1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1962 -3.3773 1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1391 -2.6572 2.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0012 -0.1952 3.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1394 1.8286 3.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3238 2.5845 2.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3913 2.0903 3.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7911 0.1984 3.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0952 1.0796 -0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3536 -0.6604 -0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6545 0.4011 -0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8909 -0.0858 1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4387 -0.0292 -1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0907 -0.1395 -1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2315 -0.0223 1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7563 2.4571 -0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4306 4.6313 0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1906 4.1185 0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0918 4.7955 -1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3495 5.1934 -1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6412 6.4880 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8710 6.9436 0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4741 7.7429 -0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5398 9.0879 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7808 8.7501 -3.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1457 10.1312 -2.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1925 2.2212 -2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2577 2.3685 0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8944 4.0974 0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8893 3.8850 -1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1072 6.8485 0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2482 2.9281 1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0407 0.7137 -1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0280 1.2315 -2.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9491 2.5335 -2.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5860 3.2398 -0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2299 3.3533 -2.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6339 1.6599 0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6193 0.3452 1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4567 -1.4732 -0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7671 0.4195 -2.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7655 1.7530 -3.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5420 -0.8725 -2.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9049 -2.1415 0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3152 -0.7881 1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4159 -2.5090 2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0223 -1.5302 2.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1750 -3.7053 -0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0408 -6.0362 1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8815 -3.2959 0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3046 -4.7253 1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0224 -4.5758 3.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7138 -6.7984 -1.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8128 -6.4345 -0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4002 -5.1611 -1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0424 -3.4219 -1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0194 -4.3369 -0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9575 -5.6096 -2.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6759 -3.8781 -2.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2380 -5.5273 -2.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5082 -7.2573 0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8882 -3.4095 -2.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0393 -1.9371 -0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5859 -3.0514 1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2865 -2.3575 1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9102 -1.3785 2.0211 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 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
3 11 1 0
11 12 1 0
11 13 1 0
13 14 2 0
14 15 1 0
14 16 1 0
16 17 2 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 2 3
27 28 1 0
27 29 1 0
22 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
33 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
34 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 1 0
44 45 2 0
45 46 1 0
46 47 2 0
47 48 1 0
47 49 1 0
49 50 2 0
41 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
57 58 2 0
57 59 1 0
59 60 1 0
60 61 1 0
59 62 1 0
62 63 1 0
62 64 1 0
64 65 2 0
64 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 2 0
69 71 1 0
68 72 1 0
72 73 1 0
73 74 2 0
73 75 1 0
75 76 1 0
10 5 1 0
75 18 1 0
50 44 1 0
1 77 1 0
1 78 1 0
1 79 1 0
3 80 1 6
4 81 1 0
4 82 1 0
6 83 1 0
7 84 1 0
8 85 1 0
9 86 1 0
10 87 1 0
11 88 1 1
12 89 1 0
12 90 1 0
12 91 1 0
13 92 1 0
15 93 1 0
15 94 1 0
15 95 1 0
16 96 1 0
17 97 1 0
18 98 1 6
19 99 1 0
22100 1 6
23101 1 0
23102 1 0
24103 1 0
24104 1 0
25105 1 0
25106 1 0
28107 1 0
28108 1 0
29109 1 0
29110 1 0
30111 1 0
33112 1 0
33113 1 0
34114 1 6
37115 1 0
38116 1 0
41117 1 6
42118 1 0
42119 1 0
43120 1 0
43121 1 0
45122 1 0
46123 1 0
48124 1 0
49125 1 0
50126 1 0
51127 1 0
54128 1 1
55129 1 0
55130 1 0
55131 1 0
56132 1 0
59133 1 1
60134 1 0
60135 1 0
61136 1 0
63137 1 0
63138 1 0
63139 1 0
66140 1 0
66141 1 0
67142 1 0
67143 1 0
68144 1 6
71145 1 0
72146 1 0
75147 1 6
76148 1 0
76149 1 0
76150 1 0
M END
PDB for NP0005465 ([D-Asp³,Mser7]MC‐HtyR)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 10.262 0.547 2.144 0.00 0.00 C+0 HETATM 2 O UNK 0 9.193 -0.161 2.636 0.00 0.00 O+0 HETATM 3 C UNK 0 8.051 -0.062 1.715 0.00 0.00 C+0 HETATM 4 C UNK 0 7.891 -1.538 1.359 0.00 0.00 C+0 HETATM 5 C UNK 0 9.175 -1.986 0.736 0.00 0.00 C+0 HETATM 6 C UNK 0 9.317 -1.845 -0.653 0.00 0.00 C+0 HETATM 7 C UNK 0 10.467 -2.248 -1.296 0.00 0.00 C+0 HETATM 8 C UNK 0 11.526 -2.808 -0.588 0.00 0.00 C+0 HETATM 9 C UNK 0 11.366 -2.936 0.769 0.00 0.00 C+0 HETATM 10 C UNK 0 10.217 -2.534 1.417 0.00 0.00 C+0 HETATM 11 C UNK 0 6.910 0.474 2.487 0.00 0.00 C+0 HETATM 12 C UNK 0 7.186 1.837 3.141 0.00 0.00 C+0 HETATM 13 C UNK 0 5.532 0.287 2.153 0.00 0.00 C+0 HETATM 14 C UNK 0 4.912 0.199 1.014 0.00 0.00 C+0 HETATM 15 C UNK 0 5.595 0.297 -0.260 0.00 0.00 C+0 HETATM 16 C UNK 0 3.442 -0.016 0.946 0.00 0.00 C+0 HETATM 17 C UNK 0 2.816 -0.114 -0.206 0.00 0.00 C+0 HETATM 18 C UNK 0 1.344 -0.329 -0.322 0.00 0.00 C+0 HETATM 19 N UNK 0 0.549 0.443 0.560 0.00 0.00 N+0 HETATM 20 C UNK 0 0.680 1.838 0.786 0.00 0.00 C+0 HETATM 21 O UNK 0 0.664 2.301 1.977 0.00 0.00 O+0 HETATM 22 C UNK 0 0.842 2.817 -0.349 0.00 0.00 C+0 HETATM 23 C UNK 0 1.178 4.189 0.149 0.00 0.00 C+0 HETATM 24 C UNK 0 1.321 5.110 -1.041 0.00 0.00 C+0 HETATM 25 C UNK 0 1.666 6.534 -0.624 0.00 0.00 C+0 HETATM 26 N UNK 0 1.801 7.397 -1.752 0.00 0.00 N+0 HETATM 27 C UNK 0 2.748 8.270 -1.788 0.00 0.00 C+0 HETATM 28 N UNK 0 3.662 8.383 -0.711 0.00 0.00 N+0 HETATM 29 N UNK 0 2.908 9.139 -2.902 0.00 0.00 N+0 HETATM 30 N UNK 0 -0.314 2.772 -1.222 0.00 0.00 N+0 HETATM 31 C UNK 0 -1.556 3.379 -0.982 0.00 0.00 C+0 HETATM 32 O UNK 0 -2.107 4.012 -1.934 0.00 0.00 O+0 HETATM 33 C UNK 0 -2.307 3.359 0.298 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.788 3.659 0.052 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.081 4.968 0.756 0.00 0.00 C+0 HETATM 36 O UNK 0 -4.940 5.075 1.656 0.00 0.00 O+0 HETATM 37 O UNK 0 -3.348 6.069 0.359 0.00 0.00 O+0 HETATM 38 N UNK 0 -4.619 2.618 0.580 0.00 0.00 N+0 HETATM 39 C UNK 0 -4.737 1.274 0.226 0.00 0.00 C+0 HETATM 40 O UNK 0 -4.473 0.401 1.143 0.00 0.00 O+0 HETATM 41 C UNK 0 -5.138 0.825 -1.108 0.00 0.00 C+0 HETATM 42 C UNK 0 -5.703 1.854 -2.024 0.00 0.00 C+0 HETATM 43 C UNK 0 -6.872 2.630 -1.602 0.00 0.00 C+0 HETATM 44 C UNK 0 -8.045 1.811 -1.291 0.00 0.00 C+0 HETATM 45 C UNK 0 -8.297 1.409 0.001 0.00 0.00 C+0 HETATM 46 C UNK 0 -9.420 0.660 0.329 0.00 0.00 C+0 HETATM 47 C UNK 0 -10.327 0.293 -0.653 0.00 0.00 C+0 HETATM 48 O UNK 0 -11.462 -0.466 -0.312 0.00 0.00 O+0 HETATM 49 C UNK 0 -10.082 0.689 -1.939 0.00 0.00 C+0 HETATM 50 C UNK 0 -8.968 1.430 -2.251 0.00 0.00 C+0 HETATM 51 N UNK 0 -5.687 -0.481 -1.275 0.00 0.00 N+0 HETATM 52 C UNK 0 -6.367 -1.390 -0.485 0.00 0.00 C+0 HETATM 53 O UNK 0 -7.603 -1.653 -0.817 0.00 0.00 O+0 HETATM 54 C UNK 0 -5.953 -2.164 0.713 0.00 0.00 C+0 HETATM 55 C UNK 0 -6.732 -1.709 1.945 0.00 0.00 C+0 HETATM 56 N UNK 0 -6.315 -3.592 0.534 0.00 0.00 N+0 HETATM 57 C UNK 0 -5.637 -4.687 1.062 0.00 0.00 C+0 HETATM 58 O UNK 0 -6.362 -5.502 1.752 0.00 0.00 O+0 HETATM 59 C UNK 0 -4.216 -5.062 0.955 0.00 0.00 C+0 HETATM 60 C UNK 0 -3.237 -4.112 1.560 0.00 0.00 C+0 HETATM 61 O UNK 0 -3.677 -3.752 2.850 0.00 0.00 O+0 HETATM 62 N UNK 0 -3.894 -5.486 -0.392 0.00 0.00 N+0 HETATM 63 C UNK 0 -5.052 -5.988 -1.171 0.00 0.00 C+0 HETATM 64 C UNK 0 -2.649 -5.486 -1.033 0.00 0.00 C+0 HETATM 65 O UNK 0 -2.383 -6.553 -1.704 0.00 0.00 O+0 HETATM 66 C UNK 0 -1.609 -4.448 -1.049 0.00 0.00 C+0 HETATM 67 C UNK 0 -0.627 -4.675 -2.174 0.00 0.00 C+0 HETATM 68 C UNK 0 0.798 -4.805 -1.772 0.00 0.00 C+0 HETATM 69 C UNK 0 1.038 -5.507 -0.496 0.00 0.00 C+0 HETATM 70 O UNK 0 1.861 -5.129 0.368 0.00 0.00 O+0 HETATM 71 O UNK 0 0.316 -6.654 -0.220 0.00 0.00 O+0 HETATM 72 N UNK 0 1.557 -3.598 -1.953 0.00 0.00 N+0 HETATM 73 C UNK 0 1.932 -2.631 -1.009 0.00 0.00 C+0 HETATM 74 O UNK 0 3.180 -2.376 -0.838 0.00 0.00 O+0 HETATM 75 C UNK 0 1.018 -1.825 -0.141 0.00 0.00 C+0 HETATM 76 C UNK 0 1.196 -2.141 1.308 0.00 0.00 C+0 HETATM 77 H UNK 0 11.133 0.471 2.832 0.00 0.00 H+0 HETATM 78 H UNK 0 9.988 1.648 2.097 0.00 0.00 H+0 HETATM 79 H UNK 0 10.580 0.297 1.129 0.00 0.00 H+0 HETATM 80 H UNK 0 8.471 0.543 0.918 0.00 0.00 H+0 HETATM 81 H UNK 0 7.109 -1.751 0.654 0.00 0.00 H+0 HETATM 82 H UNK 0 7.694 -2.095 2.301 0.00 0.00 H+0 HETATM 83 H UNK 0 8.529 -1.419 -1.249 0.00 0.00 H+0 HETATM 84 H UNK 0 10.525 -2.116 -2.372 0.00 0.00 H+0 HETATM 85 H UNK 0 12.430 -3.120 -1.118 0.00 0.00 H+0 HETATM 86 H UNK 0 12.196 -3.377 1.326 0.00 0.00 H+0 HETATM 87 H UNK 0 10.139 -2.657 2.503 0.00 0.00 H+0 HETATM 88 H UNK 0 7.001 -0.195 3.484 0.00 0.00 H+0 HETATM 89 H UNK 0 8.139 1.829 3.715 0.00 0.00 H+0 HETATM 90 H UNK 0 7.324 2.584 2.331 0.00 0.00 H+0 HETATM 91 H UNK 0 6.391 2.090 3.861 0.00 0.00 H+0 HETATM 92 H UNK 0 4.791 0.198 3.027 0.00 0.00 H+0 HETATM 93 H UNK 0 5.095 1.080 -0.933 0.00 0.00 H+0 HETATM 94 H UNK 0 5.354 -0.660 -0.822 0.00 0.00 H+0 HETATM 95 H UNK 0 6.654 0.401 -0.309 0.00 0.00 H+0 HETATM 96 H UNK 0 2.891 -0.086 1.880 0.00 0.00 H+0 HETATM 97 H UNK 0 3.439 -0.029 -1.110 0.00 0.00 H+0 HETATM 98 H UNK 0 1.091 -0.140 -1.409 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.232 -0.022 1.116 0.00 0.00 H+0 HETATM 100 H UNK 0 1.756 2.457 -0.892 0.00 0.00 H+0 HETATM 101 H UNK 0 0.431 4.631 0.814 0.00 0.00 H+0 HETATM 102 H UNK 0 2.191 4.119 0.615 0.00 0.00 H+0 HETATM 103 H UNK 0 2.092 4.795 -1.757 0.00 0.00 H+0 HETATM 104 H UNK 0 0.350 5.193 -1.602 0.00 0.00 H+0 HETATM 105 H UNK 0 2.641 6.488 -0.094 0.00 0.00 H+0 HETATM 106 H UNK 0 0.871 6.944 0.060 0.00 0.00 H+0 HETATM 107 H UNK 0 4.474 7.743 -0.672 0.00 0.00 H+0 HETATM 108 H UNK 0 3.540 9.088 0.040 0.00 0.00 H+0 HETATM 109 H UNK 0 2.781 8.750 -3.855 0.00 0.00 H+0 HETATM 110 H UNK 0 3.146 10.131 -2.730 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.193 2.221 -2.120 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.258 2.369 0.793 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.894 4.097 0.982 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.889 3.885 -1.003 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.107 6.848 0.931 0.00 0.00 H+0 HETATM 116 H UNK 0 -5.248 2.928 1.399 0.00 0.00 H+0 HETATM 117 H UNK 0 -4.041 0.714 -1.595 0.00 0.00 H+0 HETATM 118 H UNK 0 -6.028 1.232 -2.949 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.949 2.534 -2.503 0.00 0.00 H+0 HETATM 120 H UNK 0 -6.586 3.240 -0.693 0.00 0.00 H+0 HETATM 121 H UNK 0 -7.230 3.353 -2.403 0.00 0.00 H+0 HETATM 122 H UNK 0 -7.634 1.660 0.808 0.00 0.00 H+0 HETATM 123 H UNK 0 -9.619 0.345 1.343 0.00 0.00 H+0 HETATM 124 H UNK 0 -11.457 -1.473 -0.317 0.00 0.00 H+0 HETATM 125 H UNK 0 -10.767 0.420 -2.717 0.00 0.00 H+0 HETATM 126 H UNK 0 -8.765 1.753 -3.279 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.542 -0.873 -2.308 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.905 -2.142 0.960 0.00 0.00 H+0 HETATM 129 H UNK 0 -7.315 -0.788 1.726 0.00 0.00 H+0 HETATM 130 H UNK 0 -7.416 -2.509 2.284 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.022 -1.530 2.803 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.175 -3.705 -0.051 0.00 0.00 H+0 HETATM 133 H UNK 0 -4.041 -6.036 1.557 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.882 -3.296 0.953 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.305 -4.725 1.794 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.022 -4.576 3.265 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.714 -6.798 -1.872 0.00 0.00 H+0 HETATM 138 H UNK 0 -5.813 -6.434 -0.535 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.400 -5.161 -1.823 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.042 -3.422 -1.264 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.019 -4.337 -0.142 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.958 -5.610 -2.709 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.676 -3.878 -2.966 0.00 0.00 H+0 HETATM 144 H UNK 0 1.238 -5.527 -2.556 0.00 0.00 H+0 HETATM 145 H UNK 0 0.508 -7.257 0.570 0.00 0.00 H+0 HETATM 146 H UNK 0 1.888 -3.410 -2.956 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.039 -1.937 -0.392 0.00 0.00 H+0 HETATM 148 H UNK 0 0.586 -3.051 1.594 0.00 0.00 H+0 HETATM 149 H UNK 0 2.287 -2.357 1.488 0.00 0.00 H+0 HETATM 150 H UNK 0 0.910 -1.379 2.021 0.00 0.00 H+0 CONECT 1 2 77 78 79 CONECT 2 1 3 CONECT 3 2 4 11 80 CONECT 4 3 5 81 82 CONECT 5 4 6 10 CONECT 6 5 7 83 CONECT 7 6 8 84 CONECT 8 7 9 85 CONECT 9 8 10 86 CONECT 10 9 5 87 CONECT 11 3 12 13 88 CONECT 12 11 89 90 91 CONECT 13 11 14 92 CONECT 14 13 15 16 CONECT 15 14 93 94 95 CONECT 16 14 17 96 CONECT 17 16 18 97 CONECT 18 17 19 75 98 CONECT 19 18 20 99 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 30 100 CONECT 23 22 24 101 102 CONECT 24 23 25 103 104 CONECT 25 24 26 105 106 CONECT 26 25 27 CONECT 27 26 28 29 CONECT 28 27 107 108 CONECT 29 27 109 110 CONECT 30 22 31 111 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 112 113 CONECT 34 33 35 38 114 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 115 CONECT 38 34 39 116 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 51 117 CONECT 42 41 43 118 119 CONECT 43 42 44 120 121 CONECT 44 43 45 50 CONECT 45 44 46 122 CONECT 46 45 47 123 CONECT 47 46 48 49 CONECT 48 47 124 CONECT 49 47 50 125 CONECT 50 49 44 126 CONECT 51 41 52 127 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 56 128 CONECT 55 54 129 130 131 CONECT 56 54 57 132 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 62 133 CONECT 60 59 61 134 135 CONECT 61 60 136 CONECT 62 59 63 64 CONECT 63 62 137 138 139 CONECT 64 62 65 66 CONECT 65 64 CONECT 66 64 67 140 141 CONECT 67 66 68 142 143 CONECT 68 67 69 72 144 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 145 CONECT 72 68 73 146 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 18 147 CONECT 76 75 148 149 150 CONECT 77 1 CONECT 78 1 CONECT 79 1 CONECT 80 3 CONECT 81 4 CONECT 82 4 CONECT 83 6 CONECT 84 7 CONECT 85 8 CONECT 86 9 CONECT 87 10 CONECT 88 11 CONECT 89 12 CONECT 90 12 CONECT 91 12 CONECT 92 13 CONECT 93 15 CONECT 94 15 CONECT 95 15 CONECT 96 16 CONECT 97 17 CONECT 98 18 CONECT 99 19 CONECT 100 22 CONECT 101 23 CONECT 102 23 CONECT 103 24 CONECT 104 24 CONECT 105 25 CONECT 106 25 CONECT 107 28 CONECT 108 28 CONECT 109 29 CONECT 110 29 CONECT 111 30 CONECT 112 33 CONECT 113 33 CONECT 114 34 CONECT 115 37 CONECT 116 38 CONECT 117 41 CONECT 118 42 CONECT 119 42 CONECT 120 43 CONECT 121 43 CONECT 122 45 CONECT 123 46 CONECT 124 48 CONECT 125 49 CONECT 126 50 CONECT 127 51 CONECT 128 54 CONECT 129 55 CONECT 130 55 CONECT 131 55 CONECT 132 56 CONECT 133 59 CONECT 134 60 CONECT 135 60 CONECT 136 61 CONECT 137 63 CONECT 138 63 CONECT 139 63 CONECT 140 66 CONECT 141 66 CONECT 142 67 CONECT 143 67 CONECT 144 68 CONECT 145 71 CONECT 146 72 CONECT 147 75 CONECT 148 76 CONECT 149 76 CONECT 150 76 MASTER 0 0 0 0 0 0 0 0 150 0 304 0 END SMILES for NP0005465 ([D-Asp³,Mser7]MC‐HtyR)[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])C(=O)O[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H] INCHI for NP0005465 ([D-Asp³,Mser7]MC‐HtyR)InChI=1S/C52H74N10O14/c1-29(25-30(2)42(76-6)26-34-11-8-7-9-12-34)14-20-36-31(3)45(67)60-39(50(72)73)22-23-44(66)62(5)41(28-63)49(71)56-32(4)46(68)59-38(21-17-33-15-18-35(64)19-16-33)48(70)61-40(51(74)75)27-43(65)57-37(47(69)58-36)13-10-24-55-52(53)54/h7-9,11-12,14-16,18-20,25,30-32,36-42,63-64H,10,13,17,21-24,26-28H2,1-6H3,(H,56,71)(H,57,65)(H,58,69)(H,59,68)(H,60,67)(H,61,70)(H,72,73)(H,74,75)(H4,53,54,55)/b20-14+,29-25+/t30-,31-,32+,36-,37-,38-,39+,40+,41-,42-/m0/s1 3D Structure for NP0005465 ([D-Asp³,Mser7]MC‐HtyR) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C52H74N10O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1063.2200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1062.53860 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,5R,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-2-(hydroxymethyl)-8-[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,5R,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-2-(hydroxymethyl)-8-[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)C[C@@H](NC(=O)[C@H](CCC2=CC=C(O)C=C2)NC(=O)[C@@H](C)NC(=O)[C@H](CO)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C52H74N10O14/c1-29(25-30(2)42(76-6)26-34-11-8-7-9-12-34)14-20-36-31(3)45(67)60-39(50(72)73)22-23-44(66)62(5)41(28-63)49(71)56-32(4)46(68)59-38(21-17-33-15-18-35(64)19-16-33)48(70)61-40(51(74)75)27-43(65)57-37(47(69)58-36)13-10-24-55-52(53)54/h7-9,11-12,14-16,18-20,25,30-32,36-42,63-64H,10,13,17,21-24,26-28H2,1-6H3,(H,56,71)(H,57,65)(H,58,69)(H,59,68)(H,60,67)(H,61,70)(H,72,73)(H,74,75)(H4,53,54,55)/b20-14+,29-25+/t30-,31-,32+,36-,37-,38-,39+,40+,41-,42-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ULIJDDFJIHXKGH-RPENZYNSSA-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 | NPA027568 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146683868 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
