Showing NP-Card for Propionicin T1 (NP0003470)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:42:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:46:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003470 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Propionicin T1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 2-({2-[(2-{[2-({2-[(2-{[2-({[1-(2-Amino-3-methylbutanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxyethylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxy-3-sulfanylpropylidene}amino)-1,3-dihydroxybutylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-1,3-dihydroxybutylidene}amino)-5-carbamimidamido-N-(1-hydroxy-3-oxopropan-2-yl)pentanimidic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Propionicin T1 is found in Propionibacterium. It was first documented in 2000 (PMID: 11010864). Based on a literature review very few articles have been published on 2-({2-[(2-{[2-({2-[(2-{[2-({[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxyethylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxy-3-sulfanylpropylidene}amino)-1,3-dihydroxybutylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-1,3-dihydroxybutylidene}amino)-5-carbamimidamido-N-(1-hydroxy-3-oxopropan-2-yl)pentanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003470 (Propionicin T1)
Mrv1652307012117093D
140141 0 0 0 0 999 V2000
15.0422 0.1924 1.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7371 -1.1497 0.9892 C 0 0 2 0 0 0 0 0 0 0 0 0
16.0044 -1.9792 0.9319 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1434 -1.0122 -0.3976 C 0 0 2 0 0 0 0 0 0 0 0 0
15.0612 -0.3406 -1.2732 N 0 0 1 0 0 0 0 0 0 0 0 0
12.8320 -0.3410 -0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9702 -0.8690 0.4587 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5263 0.8458 -1.0192 N 0 0 0 0 0 0 0 0 0 0 0 0
13.4027 1.5757 -1.9034 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6361 2.7770 -2.3687 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5302 2.9066 -1.3625 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2289 1.4923 -0.9574 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3163 0.8985 -1.9571 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3582 1.2037 -3.1748 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3536 -0.0499 -1.5500 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4205 -0.6588 -2.5006 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5601 -1.6062 -1.7804 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7255 -1.7914 -0.5557 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5472 -2.3105 -2.4576 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6913 -3.2360 -1.7838 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8478 -2.6817 -0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1161 -3.5115 -0.0963 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7911 -1.3321 -0.3595 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9220 -0.9034 0.7153 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6801 -0.2298 1.8085 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8930 -1.3630 2.5330 S 0 0 0 0 0 0 0 0 0 0 0 0
2.8123 -0.1208 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7528 0.0290 -1.1100 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8393 0.4394 1.0075 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7476 1.1766 0.4476 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5369 0.4900 0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3136 -0.2718 1.9127 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7237 0.7152 0.3458 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.9580 0.9433 -0.2622 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1406 0.3852 -1.6104 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0133 -1.0589 -1.7761 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1365 -1.8555 -1.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0449 -3.2427 -1.8711 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8404 -3.8580 -2.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7795 -5.2347 -2.2081 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6987 -3.0640 -2.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8144 -1.7166 -1.9775 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1389 0.8390 0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8317 0.7933 1.9185 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4699 0.7903 0.3311 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4524 0.7176 1.4136 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7689 1.2581 1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8796 1.6738 -0.1749 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8192 1.2940 1.9358 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.1295 1.8599 1.4188 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.6809 2.7087 2.4745 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.7985 3.6062 2.1981 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.0853 3.2436 1.6047 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.8607 2.7372 0.2629 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.7078 2.6702 -0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0465 3.1020 -0.5403 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.2111 2.1297 -1.9238 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.8461 0.5821 1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1358 -0.2275 0.3411 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0850 0.0848 1.4344 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.5373 -1.2379 0.9748 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.6392 -2.2506 1.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7273 -1.9096 2.2908 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.6479 -1.3459 -0.5099 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.0879 -2.6493 -0.8499 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6568 -0.7878 1.6953 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1321 -1.4374 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5416 -0.9730 2.7573 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7576 2.5573 1.0869 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0793 3.2551 0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2783 3.3575 0.5976 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9189 1.0235 0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4117 0.4332 2.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0951 0.2504 1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9791 -1.6699 1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8270 -1.4541 1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8927 -2.9645 1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3334 -2.1470 -0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9479 -2.0438 -0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8454 0.0652 -0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4281 -1.0003 -2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6784 0.8943 -2.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2910 1.9585 -1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2782 3.6943 -2.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1591 2.6177 -3.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8699 3.4372 -0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6260 3.4025 -1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8021 1.4355 0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3219 -0.3177 -0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9798 -1.1553 -3.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8048 0.1627 -2.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4238 -2.1468 -3.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2939 -4.0595 -1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9974 -3.7576 -2.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3746 -0.6088 -0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4458 -1.8530 1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1728 0.6993 1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9744 0.0644 2.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1817 -1.1790 2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9190 0.3219 2.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7657 1.2920 -0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3001 -0.2357 1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9376 2.1175 -0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4794 0.9559 -2.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1809 0.6680 -1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1289 -1.4564 -1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9258 -3.8740 -1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6583 -5.8946 -1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7561 -3.5807 -2.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9065 -1.1353 -2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8083 0.8006 -0.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0551 1.1519 2.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7924 0.9933 2.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9343 2.3660 0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8638 2.1032 3.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8077 3.3830 2.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3460 4.4925 1.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0624 4.1652 3.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7046 4.1961 1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7608 2.6004 2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.2316 4.0204 -0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8601 2.5488 -0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5621 2.5797 -2.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5359 1.3246 -1.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7307 0.6005 2.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5517 -1.4213 1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8170 -3.3031 1.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6653 -1.2572 -0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4114 -0.6536 -0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5242 -3.0747 -0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6539 -1.1746 1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1544 -0.7566 -0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1130 -1.9358 0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4608 -2.2933 0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1014 -0.5191 3.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5231 2.3880 2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3239 3.7017 1.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0098 4.0468 0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8366 2.4850 0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0799 4.2810 0.8994 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
2 4 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
6 7 2 0 0 0 0
6 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 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 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
24 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
29 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 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
41 42 2 0 0 0 0
34 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 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 3 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
50 58 1 0 0 0 0
58 59 2 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
61 64 1 0 0 0 0
64 65 1 0 0 0 0
46 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
30 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
12 8 1 0 0 0 0
42 36 1 0 0 0 0
1 72 1 0 0 0 0
1 73 1 0 0 0 0
1 74 1 0 0 0 0
2 75 1 1 0 0 0
3 76 1 0 0 0 0
3 77 1 0 0 0 0
3 78 1 0 0 0 0
4 79 1 6 0 0 0
5 80 1 0 0 0 0
5 81 1 0 0 0 0
9 82 1 0 0 0 0
9 83 1 0 0 0 0
10 84 1 0 0 0 0
10 85 1 0 0 0 0
11 86 1 0 0 0 0
11 87 1 0 0 0 0
12 88 1 1 0 0 0
15 89 1 0 0 0 0
16 90 1 0 0 0 0
16 91 1 0 0 0 0
19 92 1 0 0 0 0
20 93 1 0 0 0 0
20 94 1 0 0 0 0
23 95 1 0 0 0 0
24 96 1 1 0 0 0
25 97 1 0 0 0 0
25 98 1 0 0 0 0
26 99 1 0 0 0 0
29100 1 0 0 0 0
30101 1 6 0 0 0
33102 1 0 0 0 0
34103 1 6 0 0 0
35104 1 0 0 0 0
35105 1 0 0 0 0
37106 1 0 0 0 0
38107 1 0 0 0 0
40108 1 0 0 0 0
41109 1 0 0 0 0
42110 1 0 0 0 0
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46112 1 1 0 0 0
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51115 1 0 0 0 0
51116 1 0 0 0 0
52117 1 0 0 0 0
52118 1 0 0 0 0
53119 1 0 0 0 0
53120 1 0 0 0 0
56121 1 0 0 0 0
56122 1 0 0 0 0
57123 1 0 0 0 0
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60125 1 0 0 0 0
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64129 1 0 0 0 0
65130 1 0 0 0 0
66131 1 1 0 0 0
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70137 1 0 0 0 0
70138 1 0 0 0 0
70139 1 0 0 0 0
71140 1 0 0 0 0
M END
3D MOL for NP0003470 (Propionicin T1)
RDKit 3D
140141 0 0 0 0 0 0 0 0999 V2000
15.0422 0.1924 1.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7371 -1.1497 0.9892 C 0 0 2 0 0 0 0 0 0 0 0 0
16.0044 -1.9792 0.9319 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1434 -1.0122 -0.3976 C 0 0 2 0 0 0 0 0 0 0 0 0
15.0612 -0.3406 -1.2732 N 0 0 0 0 0 0 0 0 0 0 0 0
12.8320 -0.3410 -0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9702 -0.8690 0.4587 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5263 0.8458 -1.0192 N 0 0 0 0 0 0 0 0 0 0 0 0
13.4027 1.5757 -1.9034 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6361 2.7770 -2.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5302 2.9066 -1.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2289 1.4923 -0.9574 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3163 0.8985 -1.9571 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3582 1.2037 -3.1748 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3536 -0.0499 -1.5500 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4205 -0.6588 -2.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5601 -1.6062 -1.7804 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7255 -1.7914 -0.5557 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5472 -2.3105 -2.4576 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6913 -3.2360 -1.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8478 -2.6817 -0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1161 -3.5115 -0.0963 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7911 -1.3321 -0.3595 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9220 -0.9034 0.7153 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6801 -0.2298 1.8085 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8930 -1.3630 2.5330 S 0 0 0 0 0 0 0 0 0 0 0 0
2.8123 -0.1208 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7528 0.0290 -1.1100 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8393 0.4394 1.0075 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7476 1.1766 0.4476 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5369 0.4900 0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3136 -0.2718 1.9127 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7237 0.7152 0.3458 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9580 0.9433 -0.2622 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1406 0.3852 -1.6104 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0133 -1.0589 -1.7761 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1365 -1.8555 -1.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0449 -3.2427 -1.8711 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8404 -3.8580 -2.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7795 -5.2347 -2.2081 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6987 -3.0640 -2.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8144 -1.7166 -1.9775 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1389 0.8390 0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8317 0.7933 1.9185 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4699 0.7903 0.3311 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4524 0.7176 1.4136 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7689 1.2581 1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8796 1.6738 -0.1749 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8192 1.2940 1.9358 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.1295 1.8599 1.4188 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.6809 2.7087 2.4745 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7985 3.6062 2.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0853 3.2436 1.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8607 2.7372 0.2629 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.7078 2.6702 -0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0465 3.1020 -0.5403 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.2111 2.1297 -1.9238 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.8461 0.5821 1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1358 -0.2275 0.3411 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0850 0.0848 1.4344 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.5373 -1.2379 0.9748 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.6392 -2.2506 1.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7273 -1.9096 2.2908 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.6479 -1.3459 -0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0879 -2.6493 -0.8499 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6568 -0.7878 1.6953 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1321 -1.4374 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7576 2.5573 1.0869 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0793 3.2551 0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2783 3.3575 0.5976 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9189 1.0235 0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.2782 3.6943 -2.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1591 2.6177 -3.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4458 -1.8530 1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1728 0.6993 1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9744 0.0644 2.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1817 -1.1790 2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9190 0.3219 2.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
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70139 1 0
71140 1 0
M END
3D SDF for NP0003470 (Propionicin T1)
Mrv1652307012117093D
140141 0 0 0 0 999 V2000
15.0422 0.1924 1.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7371 -1.1497 0.9892 C 0 0 2 0 0 0 0 0 0 0 0 0
16.0044 -1.9792 0.9319 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.4027 1.5757 -1.9034 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6361 2.7770 -2.3687 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5302 2.9066 -1.3625 C 0 0 1 0 0 0 0 0 0 0 0 0
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10.3163 0.8985 -1.9571 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.7528 0.0290 -1.1100 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8393 0.4394 1.0075 N 0 0 0 0 0 0 0 0 0 0 0 0
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-6.4524 0.7176 1.4136 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.7576 2.5573 1.0869 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0793 3.2551 0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2783 3.3575 0.5976 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9189 1.0235 0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
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16.0951 0.2504 1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.9744 0.0644 2.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1817 -1.1790 2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9190 0.3219 2.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
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69136 1 1 0 0 0
70137 1 0 0 0 0
70138 1 0 0 0 0
70139 1 0 0 0 0
71140 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003470
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]1([H])N(C(=O)[C@@]([H])(N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])S[H])[C@]([H])(O[H])C([H])([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C([H])=O)C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])[C@@]([H])(O[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C43H69N13O14S/c1-21(2)33(44)42(70)56-14-6-8-30(56)39(67)49-16-31(62)48-17-32(63)51-29(20-71)38(66)55-35(23(4)60)41(69)53-28(15-24-9-11-26(61)12-10-24)37(65)54-34(22(3)59)40(68)52-27(7-5-13-47-43(45)46)36(64)50-25(18-57)19-58/h9-12,18,21-23,25,27-30,33-35,58-61,71H,5-8,13-17,19-20,44H2,1-4H3,(H,48,62)(H,49,67)(H,50,64)(H,51,63)(H,52,68)(H,53,69)(H,54,65)(H,55,66)(H4,45,46,47)/t22-,23+,25+,27+,28-,29-,30-,33-,34+,35+/m0/s1
> <INCHI_KEY>
NAVBNQZIHYIONI-UHFFFAOYSA-N
> <FORMULA>
C43H69N13O14S
> <MOLECULAR_WEIGHT>
1024.16
> <EXACT_MASS>
1023.480765128
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
140
> <JCHEM_AVERAGE_POLARIZABILITY>
106.25083979558117
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-[(2R,3S)-2-[(2S)-2-[(2R,3R)-2-[(2R)-2-[2-(2-{[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]formamido}acetamido)acetamido]-3-sulfanylpropanamido]-3-hydroxybutanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxybutanamido]-5-[(diaminomethylidene)amino]-N-[(2S)-1-hydroxy-3-oxopropan-2-yl]pentanamide
> <ALOGPS_LOGP>
-1.12
> <JCHEM_LOGP>
-7.621228628211482
> <ALOGPS_LOGS>
-3.99
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
10.024570205235753
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.377014955866947
> <JCHEM_PKA_STRONGEST_BASIC>
10.81310944098136
> <JCHEM_POLAR_SURFACE_AREA>
441.5199999999999
> <JCHEM_REFRACTIVITY>
253.87330000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
29
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.05e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2R,3S)-2-[(2S)-2-[(2R,3R)-2-[(2R)-2-[2-(2-{[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]formamido}acetamido)acetamido]-3-sulfanylpropanamido]-3-hydroxybutanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxybutanamido]-5-[(diaminomethylidene)amino]-N-[(2S)-1-hydroxy-3-oxopropan-2-yl]pentanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003470 (Propionicin T1)
RDKit 3D
140141 0 0 0 0 0 0 0 0999 V2000
15.0422 0.1924 1.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7371 -1.1497 0.9892 C 0 0 2 0 0 0 0 0 0 0 0 0
16.0044 -1.9792 0.9319 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1434 -1.0122 -0.3976 C 0 0 2 0 0 0 0 0 0 0 0 0
15.0612 -0.3406 -1.2732 N 0 0 0 0 0 0 0 0 0 0 0 0
12.8320 -0.3410 -0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9702 -0.8690 0.4587 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5263 0.8458 -1.0192 N 0 0 0 0 0 0 0 0 0 0 0 0
13.4027 1.5757 -1.9034 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6361 2.7770 -2.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5302 2.9066 -1.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2289 1.4923 -0.9574 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3163 0.8985 -1.9571 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3582 1.2037 -3.1748 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3536 -0.0499 -1.5500 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4205 -0.6588 -2.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5601 -1.6062 -1.7804 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7255 -1.7914 -0.5557 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5472 -2.3105 -2.4576 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6913 -3.2360 -1.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8478 -2.6817 -0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1161 -3.5115 -0.0963 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7911 -1.3321 -0.3595 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9220 -0.9034 0.7153 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6801 -0.2298 1.8085 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8930 -1.3630 2.5330 S 0 0 0 0 0 0 0 0 0 0 0 0
2.8123 -0.1208 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7528 0.0290 -1.1100 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8393 0.4394 1.0075 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7476 1.1766 0.4476 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5369 0.4900 0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3136 -0.2718 1.9127 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7237 0.7152 0.3458 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9580 0.9433 -0.2622 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1406 0.3852 -1.6104 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0133 -1.0589 -1.7761 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1365 -1.8555 -1.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0449 -3.2427 -1.8711 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8404 -3.8580 -2.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7795 -5.2347 -2.2081 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6987 -3.0640 -2.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8144 -1.7166 -1.9775 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1389 0.8390 0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8317 0.7933 1.9185 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4699 0.7903 0.3311 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4524 0.7176 1.4136 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7689 1.2581 1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8796 1.6738 -0.1749 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8192 1.2940 1.9358 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.1295 1.8599 1.4188 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.6809 2.7087 2.4745 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7985 3.6062 2.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0853 3.2436 1.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8607 2.7372 0.2629 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.7078 2.6702 -0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0465 3.1020 -0.5403 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.2111 2.1297 -1.9238 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.8461 0.5821 1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1358 -0.2275 0.3411 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0850 0.0848 1.4344 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.5373 -1.2379 0.9748 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.6392 -2.2506 1.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7273 -1.9096 2.2908 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.6479 -1.3459 -0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0879 -2.6493 -0.8499 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6568 -0.7878 1.6953 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1321 -1.4374 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5416 -0.9730 2.7573 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7576 2.5573 1.0869 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0793 3.2551 0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2783 3.3575 0.5976 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9189 1.0235 0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4117 0.4332 2.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0951 0.2504 1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9791 -1.6699 1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8270 -1.4541 1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8927 -2.9645 1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3334 -2.1470 -0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9479 -2.0438 -0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8454 0.0652 -0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4281 -1.0003 -2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6784 0.8943 -2.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2910 1.9585 -1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2782 3.6943 -2.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1591 2.6177 -3.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8699 3.4372 -0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6260 3.4025 -1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8021 1.4355 0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3219 -0.3177 -0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9798 -1.1553 -3.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8048 0.1627 -2.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4238 -2.1468 -3.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2939 -4.0595 -1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9974 -3.7576 -2.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3746 -0.6088 -0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4458 -1.8530 1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1728 0.6993 1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9744 0.0644 2.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1817 -1.1790 2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9190 0.3219 2.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7657 1.2920 -0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3001 -0.2357 1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9376 2.1175 -0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4794 0.9559 -2.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1809 0.6680 -1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1289 -1.4564 -1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9258 -3.8740 -1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6583 -5.8946 -1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7561 -3.5807 -2.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9065 -1.1353 -2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8083 0.8006 -0.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0551 1.1519 2.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7924 0.9933 2.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9343 2.3660 0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8638 2.1032 3.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8077 3.3830 2.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3460 4.4925 1.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0624 4.1652 3.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7046 4.1961 1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7608 2.6004 2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.2316 4.0204 -0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8601 2.5488 -0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5621 2.5797 -2.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5359 1.3246 -1.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7307 0.6005 2.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5517 -1.4213 1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8170 -3.3031 1.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6653 -1.2572 -0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4114 -0.6536 -0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5242 -3.0747 -0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6539 -1.1746 1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1544 -0.7566 -0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1130 -1.9358 0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4608 -2.2933 0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1014 -0.5191 3.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5231 2.3880 2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3239 3.7017 1.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0098 4.0468 0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8366 2.4850 0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0799 4.2810 0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
13 15 1 0
15 16 1 0
16 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
24 27 1 0
27 28 2 0
27 29 1 0
29 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 1 0
36 37 2 0
37 38 1 0
38 39 2 0
39 40 1 0
39 41 1 0
41 42 2 0
34 43 1 0
43 44 2 0
43 45 1 0
45 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 2 3
55 56 1 0
55 57 1 0
50 58 1 0
58 59 2 0
58 60 1 0
60 61 1 0
61 62 1 0
62 63 2 0
61 64 1 0
64 65 1 0
46 66 1 0
66 67 1 0
66 68 1 0
30 69 1 0
69 70 1 0
69 71 1 0
12 8 1 0
42 36 1 0
1 72 1 0
1 73 1 0
1 74 1 0
2 75 1 1
3 76 1 0
3 77 1 0
3 78 1 0
4 79 1 6
5 80 1 0
5 81 1 0
9 82 1 0
9 83 1 0
10 84 1 0
10 85 1 0
11 86 1 0
11 87 1 0
12 88 1 1
15 89 1 0
16 90 1 0
16 91 1 0
19 92 1 0
20 93 1 0
20 94 1 0
23 95 1 0
24 96 1 1
25 97 1 0
25 98 1 0
26 99 1 0
29100 1 0
30101 1 6
33102 1 0
34103 1 6
35104 1 0
35105 1 0
37106 1 0
38107 1 0
40108 1 0
41109 1 0
42110 1 0
45111 1 0
46112 1 1
49113 1 0
50114 1 6
51115 1 0
51116 1 0
52117 1 0
52118 1 0
53119 1 0
53120 1 0
56121 1 0
56122 1 0
57123 1 0
57124 1 0
60125 1 0
61126 1 1
62127 1 0
64128 1 0
64129 1 0
65130 1 0
66131 1 1
67132 1 0
67133 1 0
67134 1 0
68135 1 0
69136 1 1
70137 1 0
70138 1 0
70139 1 0
71140 1 0
M END
PDB for NP0003470 (Propionicin T1)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 15.042 0.192 1.573 0.00 0.00 C+0 HETATM 2 C UNK 0 14.737 -1.150 0.989 0.00 0.00 C+0 HETATM 3 C UNK 0 16.004 -1.979 0.932 0.00 0.00 C+0 HETATM 4 C UNK 0 14.143 -1.012 -0.398 0.00 0.00 C+0 HETATM 5 N UNK 0 15.061 -0.341 -1.273 0.00 0.00 N+0 HETATM 6 C UNK 0 12.832 -0.341 -0.301 0.00 0.00 C+0 HETATM 7 O UNK 0 11.970 -0.869 0.459 0.00 0.00 O+0 HETATM 8 N UNK 0 12.526 0.846 -1.019 0.00 0.00 N+0 HETATM 9 C UNK 0 13.403 1.576 -1.903 0.00 0.00 C+0 HETATM 10 C UNK 0 12.636 2.777 -2.369 0.00 0.00 C+0 HETATM 11 C UNK 0 11.530 2.907 -1.363 0.00 0.00 C+0 HETATM 12 C UNK 0 11.229 1.492 -0.957 0.00 0.00 C+0 HETATM 13 C UNK 0 10.316 0.899 -1.957 0.00 0.00 C+0 HETATM 14 O UNK 0 10.358 1.204 -3.175 0.00 0.00 O+0 HETATM 15 N UNK 0 9.354 -0.050 -1.550 0.00 0.00 N+0 HETATM 16 C UNK 0 8.421 -0.659 -2.501 0.00 0.00 C+0 HETATM 17 C UNK 0 7.560 -1.606 -1.780 0.00 0.00 C+0 HETATM 18 O UNK 0 7.726 -1.791 -0.556 0.00 0.00 O+0 HETATM 19 N UNK 0 6.547 -2.311 -2.458 0.00 0.00 N+0 HETATM 20 C UNK 0 5.691 -3.236 -1.784 0.00 0.00 C+0 HETATM 21 C UNK 0 4.848 -2.682 -0.722 0.00 0.00 C+0 HETATM 22 O UNK 0 4.116 -3.511 -0.096 0.00 0.00 O+0 HETATM 23 N UNK 0 4.791 -1.332 -0.360 0.00 0.00 N+0 HETATM 24 C UNK 0 3.922 -0.903 0.715 0.00 0.00 C+0 HETATM 25 C UNK 0 4.680 -0.230 1.809 0.00 0.00 C+0 HETATM 26 S UNK 0 5.893 -1.363 2.533 0.00 0.00 S+0 HETATM 27 C UNK 0 2.812 -0.121 0.144 0.00 0.00 C+0 HETATM 28 O UNK 0 2.753 0.029 -1.110 0.00 0.00 O+0 HETATM 29 N UNK 0 1.839 0.439 1.008 0.00 0.00 N+0 HETATM 30 C UNK 0 0.748 1.177 0.448 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.537 0.490 0.938 0.00 0.00 C+0 HETATM 32 O UNK 0 -0.314 -0.272 1.913 0.00 0.00 O+0 HETATM 33 N UNK 0 -1.724 0.715 0.346 0.00 0.00 N+0 HETATM 34 C UNK 0 -2.958 0.943 -0.262 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.141 0.385 -1.610 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.013 -1.059 -1.776 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.136 -1.855 -1.726 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.045 -3.243 -1.871 0.00 0.00 C+0 HETATM 39 C UNK 0 -2.840 -3.858 -2.068 0.00 0.00 C+0 HETATM 40 O UNK 0 -2.780 -5.235 -2.208 0.00 0.00 O+0 HETATM 41 C UNK 0 -1.699 -3.064 -2.122 0.00 0.00 C+0 HETATM 42 C UNK 0 -1.814 -1.717 -1.978 0.00 0.00 C+0 HETATM 43 C UNK 0 -4.139 0.839 0.667 0.00 0.00 C+0 HETATM 44 O UNK 0 -3.832 0.793 1.919 0.00 0.00 O+0 HETATM 45 N UNK 0 -5.470 0.790 0.331 0.00 0.00 N+0 HETATM 46 C UNK 0 -6.452 0.718 1.414 0.00 0.00 C+0 HETATM 47 C UNK 0 -7.769 1.258 1.017 0.00 0.00 C+0 HETATM 48 O UNK 0 -7.880 1.674 -0.175 0.00 0.00 O+0 HETATM 49 N UNK 0 -8.819 1.294 1.936 0.00 0.00 N+0 HETATM 50 C UNK 0 -10.130 1.860 1.419 0.00 0.00 C+0 HETATM 51 C UNK 0 -10.681 2.709 2.474 0.00 0.00 C+0 HETATM 52 C UNK 0 -11.799 3.606 2.198 0.00 0.00 C+0 HETATM 53 C UNK 0 -13.085 3.244 1.605 0.00 0.00 C+0 HETATM 54 N UNK 0 -12.861 2.737 0.263 0.00 0.00 N+0 HETATM 55 C UNK 0 -13.708 2.670 -0.681 0.00 0.00 C+0 HETATM 56 N UNK 0 -15.046 3.102 -0.540 0.00 0.00 N+0 HETATM 57 N UNK 0 -13.211 2.130 -1.924 0.00 0.00 N+0 HETATM 58 C UNK 0 -10.846 0.582 1.093 0.00 0.00 C+0 HETATM 59 O UNK 0 -10.136 -0.228 0.341 0.00 0.00 O+0 HETATM 60 N UNK 0 -12.085 0.085 1.434 0.00 0.00 N+0 HETATM 61 C UNK 0 -12.537 -1.238 0.975 0.00 0.00 C+0 HETATM 62 C UNK 0 -11.639 -2.251 1.563 0.00 0.00 C+0 HETATM 63 O UNK 0 -10.727 -1.910 2.291 0.00 0.00 O+0 HETATM 64 C UNK 0 -12.648 -1.346 -0.510 0.00 0.00 C+0 HETATM 65 O UNK 0 -13.088 -2.649 -0.850 0.00 0.00 O+0 HETATM 66 C UNK 0 -6.657 -0.788 1.695 0.00 0.00 C+0 HETATM 67 C UNK 0 -7.132 -1.437 0.440 0.00 0.00 C+0 HETATM 68 O UNK 0 -7.542 -0.973 2.757 0.00 0.00 O+0 HETATM 69 C UNK 0 0.758 2.557 1.087 0.00 0.00 C+0 HETATM 70 C UNK 0 2.079 3.255 0.958 0.00 0.00 C+0 HETATM 71 O UNK 0 -0.278 3.357 0.598 0.00 0.00 O+0 HETATM 72 H UNK 0 14.919 1.024 0.849 0.00 0.00 H+0 HETATM 73 H UNK 0 14.412 0.433 2.447 0.00 0.00 H+0 HETATM 74 H UNK 0 16.095 0.250 1.942 0.00 0.00 H+0 HETATM 75 H UNK 0 13.979 -1.670 1.636 0.00 0.00 H+0 HETATM 76 H UNK 0 16.827 -1.454 1.452 0.00 0.00 H+0 HETATM 77 H UNK 0 15.893 -2.965 1.395 0.00 0.00 H+0 HETATM 78 H UNK 0 16.333 -2.147 -0.119 0.00 0.00 H+0 HETATM 79 H UNK 0 13.948 -2.044 -0.775 0.00 0.00 H+0 HETATM 80 H UNK 0 15.845 0.065 -0.706 0.00 0.00 H+0 HETATM 81 H UNK 0 15.428 -1.000 -2.004 0.00 0.00 H+0 HETATM 82 H UNK 0 13.678 0.894 -2.735 0.00 0.00 H+0 HETATM 83 H UNK 0 14.291 1.958 -1.353 0.00 0.00 H+0 HETATM 84 H UNK 0 13.278 3.694 -2.391 0.00 0.00 H+0 HETATM 85 H UNK 0 12.159 2.618 -3.362 0.00 0.00 H+0 HETATM 86 H UNK 0 11.870 3.437 -0.447 0.00 0.00 H+0 HETATM 87 H UNK 0 10.626 3.402 -1.798 0.00 0.00 H+0 HETATM 88 H UNK 0 10.802 1.436 0.073 0.00 0.00 H+0 HETATM 89 H UNK 0 9.322 -0.318 -0.533 0.00 0.00 H+0 HETATM 90 H UNK 0 8.980 -1.155 -3.337 0.00 0.00 H+0 HETATM 91 H UNK 0 7.805 0.163 -2.909 0.00 0.00 H+0 HETATM 92 H UNK 0 6.424 -2.147 -3.484 0.00 0.00 H+0 HETATM 93 H UNK 0 6.294 -4.059 -1.333 0.00 0.00 H+0 HETATM 94 H UNK 0 4.997 -3.758 -2.498 0.00 0.00 H+0 HETATM 95 H UNK 0 5.375 -0.609 -0.877 0.00 0.00 H+0 HETATM 96 H UNK 0 3.446 -1.853 1.125 0.00 0.00 H+0 HETATM 97 H UNK 0 5.173 0.699 1.464 0.00 0.00 H+0 HETATM 98 H UNK 0 3.974 0.064 2.611 0.00 0.00 H+0 HETATM 99 H UNK 0 7.182 -1.179 2.055 0.00 0.00 H+0 HETATM 100 H UNK 0 1.919 0.322 2.037 0.00 0.00 H+0 HETATM 101 H UNK 0 0.766 1.292 -0.620 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.300 -0.236 1.122 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.938 2.118 -0.447 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.479 0.956 -2.310 0.00 0.00 H+0 HETATM 105 H UNK 0 -4.181 0.668 -1.948 0.00 0.00 H+0 HETATM 106 H UNK 0 -5.129 -1.456 -1.593 0.00 0.00 H+0 HETATM 107 H UNK 0 -4.926 -3.874 -1.831 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.658 -5.895 -1.447 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.756 -3.581 -2.279 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.907 -1.135 -2.023 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.808 0.801 -0.635 0.00 0.00 H+0 HETATM 112 H UNK 0 -6.055 1.152 2.360 0.00 0.00 H+0 HETATM 113 H UNK 0 -8.792 0.993 2.887 0.00 0.00 H+0 HETATM 114 H UNK 0 -9.934 2.366 0.497 0.00 0.00 H+0 HETATM 115 H UNK 0 -10.864 2.103 3.438 0.00 0.00 H+0 HETATM 116 H UNK 0 -9.808 3.383 2.823 0.00 0.00 H+0 HETATM 117 H UNK 0 -11.346 4.492 1.601 0.00 0.00 H+0 HETATM 118 H UNK 0 -12.062 4.165 3.192 0.00 0.00 H+0 HETATM 119 H UNK 0 -13.705 4.196 1.415 0.00 0.00 H+0 HETATM 120 H UNK 0 -13.761 2.600 2.176 0.00 0.00 H+0 HETATM 121 H UNK 0 -15.232 4.020 -0.079 0.00 0.00 H+0 HETATM 122 H UNK 0 -15.860 2.549 -0.881 0.00 0.00 H+0 HETATM 123 H UNK 0 -13.562 2.580 -2.794 0.00 0.00 H+0 HETATM 124 H UNK 0 -12.536 1.325 -1.920 0.00 0.00 H+0 HETATM 125 H UNK 0 -12.731 0.601 2.053 0.00 0.00 H+0 HETATM 126 H UNK 0 -13.552 -1.421 1.401 0.00 0.00 H+0 HETATM 127 H UNK 0 -11.817 -3.303 1.327 0.00 0.00 H+0 HETATM 128 H UNK 0 -11.665 -1.257 -0.999 0.00 0.00 H+0 HETATM 129 H UNK 0 -13.411 -0.654 -0.934 0.00 0.00 H+0 HETATM 130 H UNK 0 -13.524 -3.075 -0.067 0.00 0.00 H+0 HETATM 131 H UNK 0 -5.654 -1.175 1.941 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.154 -0.757 -0.431 0.00 0.00 H+0 HETATM 133 H UNK 0 -8.113 -1.936 0.632 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.461 -2.293 0.149 0.00 0.00 H+0 HETATM 135 H UNK 0 -7.101 -0.519 3.534 0.00 0.00 H+0 HETATM 136 H UNK 0 0.523 2.388 2.164 0.00 0.00 H+0 HETATM 137 H UNK 0 2.324 3.702 1.954 0.00 0.00 H+0 HETATM 138 H UNK 0 2.010 4.047 0.205 0.00 0.00 H+0 HETATM 139 H UNK 0 2.837 2.485 0.695 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.080 4.281 0.899 0.00 0.00 H+0 CONECT 1 2 72 73 74 CONECT 2 1 3 4 75 CONECT 3 2 76 77 78 CONECT 4 2 5 6 79 CONECT 5 4 80 81 CONECT 6 4 7 8 CONECT 7 6 CONECT 8 6 9 12 CONECT 9 8 10 82 83 CONECT 10 9 11 84 85 CONECT 11 10 12 86 87 CONECT 12 11 13 8 88 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 89 CONECT 16 15 17 90 91 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 92 CONECT 20 19 21 93 94 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 95 CONECT 24 23 25 27 96 CONECT 25 24 26 97 98 CONECT 26 25 99 CONECT 27 24 28 29 CONECT 28 27 CONECT 29 27 30 100 CONECT 30 29 31 69 101 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 102 CONECT 34 33 35 43 103 CONECT 35 34 36 104 105 CONECT 36 35 37 42 CONECT 37 36 38 106 CONECT 38 37 39 107 CONECT 39 38 40 41 CONECT 40 39 108 CONECT 41 39 42 109 CONECT 42 41 36 110 CONECT 43 34 44 45 CONECT 44 43 CONECT 45 43 46 111 CONECT 46 45 47 66 112 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 113 CONECT 50 49 51 58 114 CONECT 51 50 52 115 116 CONECT 52 51 53 117 118 CONECT 53 52 54 119 120 CONECT 54 53 55 CONECT 55 54 56 57 CONECT 56 55 121 122 CONECT 57 55 123 124 CONECT 58 50 59 60 CONECT 59 58 CONECT 60 58 61 125 CONECT 61 60 62 64 126 CONECT 62 61 63 127 CONECT 63 62 CONECT 64 61 65 128 129 CONECT 65 64 130 CONECT 66 46 67 68 131 CONECT 67 66 132 133 134 CONECT 68 66 135 CONECT 69 30 70 71 136 CONECT 70 69 137 138 139 CONECT 71 69 140 CONECT 72 1 CONECT 73 1 CONECT 74 1 CONECT 75 2 CONECT 76 3 CONECT 77 3 CONECT 78 3 CONECT 79 4 CONECT 80 5 CONECT 81 5 CONECT 82 9 CONECT 83 9 CONECT 84 10 CONECT 85 10 CONECT 86 11 CONECT 87 11 CONECT 88 12 CONECT 89 15 CONECT 90 16 CONECT 91 16 CONECT 92 19 CONECT 93 20 CONECT 94 20 CONECT 95 23 CONECT 96 24 CONECT 97 25 CONECT 98 25 CONECT 99 26 CONECT 100 29 CONECT 101 30 CONECT 102 33 CONECT 103 34 CONECT 104 35 CONECT 105 35 CONECT 106 37 CONECT 107 38 CONECT 108 40 CONECT 109 41 CONECT 110 42 CONECT 111 45 CONECT 112 46 CONECT 113 49 CONECT 114 50 CONECT 115 51 CONECT 116 51 CONECT 117 52 CONECT 118 52 CONECT 119 53 CONECT 120 53 CONECT 121 56 CONECT 122 56 CONECT 123 57 CONECT 124 57 CONECT 125 60 CONECT 126 61 CONECT 127 62 CONECT 128 64 CONECT 129 64 CONECT 130 65 CONECT 131 66 CONECT 132 67 CONECT 133 67 CONECT 134 67 CONECT 135 68 CONECT 136 69 CONECT 137 70 CONECT 138 70 CONECT 139 70 CONECT 140 71 MASTER 0 0 0 0 0 0 0 0 140 0 282 0 END SMILES for NP0003470 (Propionicin T1)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]1([H])N(C(=O)[C@@]([H])(N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])S[H])[C@]([H])(O[H])C([H])([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C([H])=O)C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])[C@@]([H])(O[H])C([H])([H])[H] INCHI for NP0003470 (Propionicin T1)InChI=1S/C43H69N13O14S/c1-21(2)33(44)42(70)56-14-6-8-30(56)39(67)49-16-31(62)48-17-32(63)51-29(20-71)38(66)55-35(23(4)60)41(69)53-28(15-24-9-11-26(61)12-10-24)37(65)54-34(22(3)59)40(68)52-27(7-5-13-47-43(45)46)36(64)50-25(18-57)19-58/h9-12,18,21-23,25,27-30,33-35,58-61,71H,5-8,13-17,19-20,44H2,1-4H3,(H,48,62)(H,49,67)(H,50,64)(H,51,63)(H,52,68)(H,53,69)(H,54,65)(H,55,66)(H4,45,46,47)/t22-,23+,25+,27+,28-,29-,30-,33-,34+,35+/m0/s1 3D Structure for NP0003470 (Propionicin T1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C43H69N13O14S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1024.1600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1023.48077 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-2-[(2R,3S)-2-[(2S)-2-[(2R,3R)-2-[(2R)-2-[2-(2-{[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]formamido}acetamido)acetamido]-3-sulfanylpropanamido]-3-hydroxybutanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxybutanamido]-5-[(diaminomethylidene)amino]-N-[(2S)-1-hydroxy-3-oxopropan-2-yl]pentanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-2-[(2R,3S)-2-[(2S)-2-[(2R,3R)-2-[(2R)-2-[2-(2-{[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]formamido}acetamido)acetamido]-3-sulfanylpropanamido]-3-hydroxybutanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxybutanamido]-5-[(diaminomethylidene)amino]-N-[(2S)-1-hydroxy-3-oxopropan-2-yl]pentanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)C(N)C(=O)N1CCCC1C(=O)NCC(=O)NCC(=O)NC(CS)C(=O)NC(C(C)O)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(C(C)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C43H69N13O14S/c1-21(2)33(44)42(70)56-14-6-8-30(56)39(67)49-16-31(62)48-17-32(63)51-29(20-71)38(66)55-35(23(4)60)41(69)53-28(15-24-9-11-26(61)12-10-24)37(65)54-34(22(3)59)40(68)52-27(7-5-13-47-43(45)46)36(64)50-25(18-57)19-58/h9-12,18,21-23,25,27-30,33-35,58-61,71H,5-8,13-17,19-20,44H2,1-4H3,(H,48,62)(H,49,67)(H,50,64)(H,51,63)(H,52,68)(H,53,69)(H,54,65)(H,55,66)(H4,45,46,47) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NAVBNQZIHYIONI-UHFFFAOYSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Oligopeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA007297 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444518 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139585141 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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