Showing NP-Card for Salinichelin C (NP0016895)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 01:45:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:23:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0016895 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Salinichelin C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Salinichelin C is found in Salinispora sp. Based on a literature review very few articles have been published on (2S)-N-[(1R)-4-carbamimidamido-1-({3-[(2S,5S)-3,6-dihydroxy-5-[3-(N-hydroxyformamido)propyl]-2,5-dihydropyrazin-2-yl]propyl}(hydroxy)carbamoyl)butyl]-5-(N-hydroxyacetamido)-2-[(1-hydroxypropylidene)amino]pentanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0016895 (Salinichelin C)
Mrv1652307042107233D
95 95 0 0 0 0 999 V2000
4.3272 5.9876 1.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9470 5.0673 0.2001 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1013 3.6392 0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5711 3.4541 1.7946 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7301 2.5787 -0.1730 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8201 1.1688 0.0715 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9724 0.8023 1.0116 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2765 1.2124 0.4052 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5975 0.4983 -0.9032 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9227 0.9942 -1.3081 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0255 2.0880 -2.1161 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1023 0.3645 -0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4267 0.8589 -1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0353 -0.6453 -0.1486 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5536 0.6336 0.6635 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8038 1.4590 1.2286 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2243 -0.7200 0.5949 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1592 -1.5021 1.0812 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2599 -2.9514 0.8558 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5330 -3.5574 1.4692 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5319 -5.0513 1.1584 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7005 -5.7494 1.6055 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7435 -5.8571 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7210 -5.2790 -0.4682 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8691 -6.5982 1.2943 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1711 -0.9655 0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3820 0.2930 0.6134 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2075 -1.7674 0.1312 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1582 -3.0726 -0.0882 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5479 -1.1195 -0.0488 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2244 -1.3714 1.2588 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5220 -0.8101 1.5921 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6601 -1.0755 0.6982 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5734 -0.5411 -0.6418 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7336 -0.3934 -1.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6439 -0.4714 -2.6905 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0725 -0.1380 -0.8010 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7059 1.0307 -1.5601 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.0513 1.4157 -1.0299 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.6198 2.5858 -1.8542 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6949 3.7049 -1.7577 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.8573 4.6032 -0.7867 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6501 3.7849 -2.7324 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8577 4.7319 -2.6395 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8344 0.2382 0.5706 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9042 -0.4942 1.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0979 -0.6621 2.5620 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5013 6.7412 1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4023 5.4472 2.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3091 6.4734 1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9424 5.2671 -0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7582 5.1877 -0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3245 2.8896 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0921 0.6639 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8776 1.2329 2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9142 -0.3171 1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1310 0.9692 1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2761 2.2888 0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9063 0.8466 -1.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5737 -0.5858 -0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1474 2.4416 -2.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0026 1.3195 -0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9657 0.0153 -1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2956 1.6292 -2.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9700 -1.3232 0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0747 -1.2863 2.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1268 -3.2628 -0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4380 -3.4408 1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3886 -3.1210 0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4675 -3.3984 2.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3171 -5.2230 0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6663 -5.5146 1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9109 -5.2664 -1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6106 -4.8254 -0.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8402 -7.1364 2.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7410 -6.5865 0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5029 -3.3564 -0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0259 -1.6408 -0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3741 -0.0559 -0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1922 -2.5063 1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4561 -1.0111 2.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8417 -1.1536 2.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3804 0.3231 1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8099 -2.1944 0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6829 -0.2315 -1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6533 -1.0705 -0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7229 0.7410 -2.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9617 1.8656 -1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0288 1.7021 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7818 0.5816 -1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6051 2.9012 -1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7188 2.2276 -2.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0793 4.2345 0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5756 3.0562 -3.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3637 1.0603 0.9783 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 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
6 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 3 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
18 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 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
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
43 44 2 0 0 0 0
37 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
46 33 1 0 0 0 0
1 48 1 0 0 0 0
1 49 1 0 0 0 0
1 50 1 0 0 0 0
2 51 1 0 0 0 0
2 52 1 0 0 0 0
5 53 1 0 0 0 0
6 54 1 6 0 0 0
7 55 1 0 0 0 0
7 56 1 0 0 0 0
8 57 1 0 0 0 0
8 58 1 0 0 0 0
9 59 1 0 0 0 0
9 60 1 0 0 0 0
11 61 1 0 0 0 0
13 62 1 0 0 0 0
13 63 1 0 0 0 0
13 64 1 0 0 0 0
17 65 1 0 0 0 0
18 66 1 1 0 0 0
19 67 1 0 0 0 0
19 68 1 0 0 0 0
20 69 1 0 0 0 0
20 70 1 0 0 0 0
21 71 1 0 0 0 0
21 72 1 0 0 0 0
24 73 1 0 0 0 0
24 74 1 0 0 0 0
25 75 1 0 0 0 0
25 76 1 0 0 0 0
29 77 1 0 0 0 0
30 78 1 0 0 0 0
30 79 1 0 0 0 0
31 80 1 0 0 0 0
31 81 1 0 0 0 0
32 82 1 0 0 0 0
32 83 1 0 0 0 0
33 84 1 6 0 0 0
34 85 1 0 0 0 0
37 86 1 1 0 0 0
38 87 1 0 0 0 0
38 88 1 0 0 0 0
39 89 1 0 0 0 0
39 90 1 0 0 0 0
40 91 1 0 0 0 0
40 92 1 0 0 0 0
42 93 1 0 0 0 0
43 94 1 0 0 0 0
45 95 1 0 0 0 0
M END
3D MOL for NP0016895 (Salinichelin C)
RDKit 3D
95 95 0 0 0 0 0 0 0 0999 V2000
4.3272 5.9876 1.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9470 5.0673 0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1013 3.6392 0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5711 3.4541 1.7946 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7301 2.5787 -0.1730 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8201 1.1688 0.0715 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9724 0.8023 1.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2765 1.2124 0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5975 0.4983 -0.9032 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9227 0.9942 -1.3081 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0255 2.0880 -2.1161 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1023 0.3645 -0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4267 0.8589 -1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0353 -0.6453 -0.1486 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5536 0.6336 0.6635 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8038 1.4590 1.2286 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2243 -0.7200 0.5949 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1592 -1.5021 1.0812 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2599 -2.9514 0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5330 -3.5574 1.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5319 -5.0513 1.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7005 -5.7494 1.6055 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7435 -5.8571 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7210 -5.2790 -0.4682 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8691 -6.5982 1.2943 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1711 -0.9655 0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3820 0.2930 0.6134 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2075 -1.7674 0.1312 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1582 -3.0726 -0.0882 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5479 -1.1195 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2244 -1.3714 1.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5220 -0.8101 1.5921 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6601 -1.0755 0.6982 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5734 -0.5411 -0.6418 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7336 -0.3934 -1.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6439 -0.4714 -2.6905 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0725 -0.1380 -0.8010 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7059 1.0307 -1.5601 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0513 1.4157 -1.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6198 2.5858 -1.8542 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6949 3.7049 -1.7577 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.8573 4.6032 -0.7867 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6501 3.7849 -2.7324 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8577 4.7319 -2.6395 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8344 0.2382 0.5706 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9042 -0.4942 1.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0979 -0.6621 2.5620 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5013 6.7412 1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4023 5.4472 2.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3091 6.4734 1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9424 5.2671 -0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7582 5.1877 -0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3245 2.8896 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0921 0.6639 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8776 1.2329 2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9142 -0.3171 1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1310 0.9692 1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2761 2.2888 0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9063 0.8466 -1.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5737 -0.5858 -0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1474 2.4416 -2.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0026 1.3195 -0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9657 0.0153 -1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2956 1.6292 -2.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9700 -1.3232 0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0747 -1.2863 2.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1268 -3.2628 -0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4380 -3.4408 1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3886 -3.1210 0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4675 -3.3984 2.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3171 -5.2230 0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6663 -5.5146 1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9109 -5.2664 -1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6106 -4.8254 -0.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8402 -7.1364 2.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7410 -6.5865 0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5029 -3.3564 -0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0259 -1.6408 -0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3741 -0.0559 -0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1922 -2.5063 1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4561 -1.0111 2.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8417 -1.1536 2.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3804 0.3231 1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8099 -2.1944 0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6829 -0.2315 -1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6533 -1.0705 -0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7229 0.7410 -2.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9617 1.8656 -1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0288 1.7021 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7818 0.5816 -1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6051 2.9012 -1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7188 2.2276 -2.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0793 4.2345 0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5756 3.0562 -3.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3637 1.0603 0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
12 14 2 0
6 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 2 3
23 24 1 0
23 25 1 0
18 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
41 43 1 0
43 44 2 0
37 45 1 0
45 46 1 0
46 47 2 0
46 33 1 0
1 48 1 0
1 49 1 0
1 50 1 0
2 51 1 0
2 52 1 0
5 53 1 0
6 54 1 6
7 55 1 0
7 56 1 0
8 57 1 0
8 58 1 0
9 59 1 0
9 60 1 0
11 61 1 0
13 62 1 0
13 63 1 0
13 64 1 0
17 65 1 0
18 66 1 1
19 67 1 0
19 68 1 0
20 69 1 0
20 70 1 0
21 71 1 0
21 72 1 0
24 73 1 0
24 74 1 0
25 75 1 0
25 76 1 0
29 77 1 0
30 78 1 0
30 79 1 0
31 80 1 0
31 81 1 0
32 82 1 0
32 83 1 0
33 84 1 6
34 85 1 0
37 86 1 1
38 87 1 0
38 88 1 0
39 89 1 0
39 90 1 0
40 91 1 0
40 92 1 0
42 93 1 0
43 94 1 0
45 95 1 0
M END
3D SDF for NP0016895 (Salinichelin C)
Mrv1652307042107233D
95 95 0 0 0 0 999 V2000
4.3272 5.9876 1.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9470 5.0673 0.2001 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1013 3.6392 0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5711 3.4541 1.7946 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7301 2.5787 -0.1730 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8201 1.1688 0.0715 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9724 0.8023 1.0116 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2765 1.2124 0.4052 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5975 0.4983 -0.9032 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9227 0.9942 -1.3081 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0255 2.0880 -2.1161 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1023 0.3645 -0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4267 0.8589 -1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0353 -0.6453 -0.1486 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5536 0.6336 0.6635 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8038 1.4590 1.2286 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2243 -0.7200 0.5949 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1592 -1.5021 1.0812 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2599 -2.9514 0.8558 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5330 -3.5574 1.4692 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5319 -5.0513 1.1584 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7005 -5.7494 1.6055 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7435 -5.8571 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7210 -5.2790 -0.4682 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8691 -6.5982 1.2943 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1711 -0.9655 0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3820 0.2930 0.6134 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2075 -1.7674 0.1312 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1582 -3.0726 -0.0882 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5479 -1.1195 -0.0488 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2244 -1.3714 1.2588 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5220 -0.8101 1.5921 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6601 -1.0755 0.6982 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5734 -0.5411 -0.6418 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7336 -0.3934 -1.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6439 -0.4714 -2.6905 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0725 -0.1380 -0.8010 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7059 1.0307 -1.5601 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.0513 1.4157 -1.0299 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.6198 2.5858 -1.8542 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6949 3.7049 -1.7577 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.8573 4.6032 -0.7867 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6501 3.7849 -2.7324 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8577 4.7319 -2.6395 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8344 0.2382 0.5706 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9042 -0.4942 1.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0979 -0.6621 2.5620 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5013 6.7412 1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4023 5.4472 2.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3091 6.4734 1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9424 5.2671 -0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7582 5.1877 -0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3245 2.8896 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0921 0.6639 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8776 1.2329 2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9142 -0.3171 1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1310 0.9692 1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2761 2.2888 0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9063 0.8466 -1.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5737 -0.5858 -0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1474 2.4416 -2.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0026 1.3195 -0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9657 0.0153 -1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2956 1.6292 -2.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9700 -1.3232 0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0747 -1.2863 2.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1268 -3.2628 -0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4380 -3.4408 1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3886 -3.1210 0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4675 -3.3984 2.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3171 -5.2230 0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6663 -5.5146 1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9109 -5.2664 -1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6106 -4.8254 -0.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8402 -7.1364 2.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7410 -6.5865 0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5029 -3.3564 -0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0259 -1.6408 -0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3741 -0.0559 -0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1922 -2.5063 1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4561 -1.0111 2.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8417 -1.1536 2.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3804 0.3231 1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8099 -2.1944 0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6829 -0.2315 -1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6533 -1.0705 -0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7229 0.7410 -2.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9617 1.8656 -1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0288 1.7021 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7818 0.5816 -1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6051 2.9012 -1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7188 2.2276 -2.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0793 4.2345 0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5756 3.0562 -3.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3637 1.0603 0.9783 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 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
6 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 3 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
18 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 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
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
43 44 2 0 0 0 0
37 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
46 33 1 0 0 0 0
1 48 1 0 0 0 0
1 49 1 0 0 0 0
1 50 1 0 0 0 0
2 51 1 0 0 0 0
2 52 1 0 0 0 0
5 53 1 0 0 0 0
6 54 1 6 0 0 0
7 55 1 0 0 0 0
7 56 1 0 0 0 0
8 57 1 0 0 0 0
8 58 1 0 0 0 0
9 59 1 0 0 0 0
9 60 1 0 0 0 0
11 61 1 0 0 0 0
13 62 1 0 0 0 0
13 63 1 0 0 0 0
13 64 1 0 0 0 0
17 65 1 0 0 0 0
18 66 1 1 0 0 0
19 67 1 0 0 0 0
19 68 1 0 0 0 0
20 69 1 0 0 0 0
20 70 1 0 0 0 0
21 71 1 0 0 0 0
21 72 1 0 0 0 0
24 73 1 0 0 0 0
24 74 1 0 0 0 0
25 75 1 0 0 0 0
25 76 1 0 0 0 0
29 77 1 0 0 0 0
30 78 1 0 0 0 0
30 79 1 0 0 0 0
31 80 1 0 0 0 0
31 81 1 0 0 0 0
32 82 1 0 0 0 0
32 83 1 0 0 0 0
33 84 1 6 0 0 0
34 85 1 0 0 0 0
37 86 1 1 0 0 0
38 87 1 0 0 0 0
38 88 1 0 0 0 0
39 89 1 0 0 0 0
39 90 1 0 0 0 0
40 91 1 0 0 0 0
40 92 1 0 0 0 0
42 93 1 0 0 0 0
43 94 1 0 0 0 0
45 95 1 0 0 0 0
M END
> <DATABASE_ID>
NP0016895
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]ON(C([H])=O)C([H])([H])C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C([H])([H])C([H])([H])N(O[H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N(O[H])C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C27H48N10O10/c1-3-22(40)31-18(10-6-14-36(46)17(2)39)23(41)34-21(8-4-12-30-27(28)29)26(44)37(47)15-7-11-20-25(43)32-19(24(42)33-20)9-5-13-35(45)16-38/h16,18-21,45-47H,3-15H2,1-2H3,(H,31,40)(H,32,43)(H,33,42)(H,34,41)(H4,28,29,30)/t18-,19-,20-,21+/m0/s1
> <INCHI_KEY>
VFZHLZUBKUUZOV-XSDIEEQYSA-N
> <FORMULA>
C27H48N10O10
> <MOLECULAR_WEIGHT>
672.741
> <EXACT_MASS>
672.355487786
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
95
> <JCHEM_AVERAGE_POLARIZABILITY>
69.94678806500681
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-N-[(1R)-4-[(diaminomethylidene)amino]-1-[hydroxy({3-[(2S,5S)-5-[3-(N-hydroxyformamido)propyl]-3,6-dioxopiperazin-2-yl]propyl})carbamoyl]butyl]-5-(N-hydroxyacetamido)-2-propanamidopentanamide
> <ALOGPS_LOGP>
-0.88
> <JCHEM_LOGP>
-5.481018018533726
> <ALOGPS_LOGS>
-3.12
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
8.389818023363857
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.899836659191796
> <JCHEM_PKA_STRONGEST_BASIC>
10.530070506100797
> <JCHEM_POLAR_SURFACE_AREA>
302.41999999999996
> <JCHEM_REFRACTIVITY>
164.2178
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.12e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(1R)-4-[(diaminomethylidene)amino]-1-[hydroxy({3-[(2S,5S)-5-[3-(N-hydroxyformamido)propyl]-3,6-dioxopiperazin-2-yl]propyl})carbamoyl]butyl]-5-(N-hydroxyacetamido)-2-propanamidopentanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0016895 (Salinichelin C)
RDKit 3D
95 95 0 0 0 0 0 0 0 0999 V2000
4.3272 5.9876 1.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9470 5.0673 0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1013 3.6392 0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5711 3.4541 1.7946 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7301 2.5787 -0.1730 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8201 1.1688 0.0715 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9724 0.8023 1.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2765 1.2124 0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5975 0.4983 -0.9032 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9227 0.9942 -1.3081 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0255 2.0880 -2.1161 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1023 0.3645 -0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4267 0.8589 -1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0353 -0.6453 -0.1486 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5536 0.6336 0.6635 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8038 1.4590 1.2286 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2243 -0.7200 0.5949 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1592 -1.5021 1.0812 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2599 -2.9514 0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5330 -3.5574 1.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5319 -5.0513 1.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7005 -5.7494 1.6055 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7435 -5.8571 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7210 -5.2790 -0.4682 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8691 -6.5982 1.2943 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1711 -0.9655 0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3820 0.2930 0.6134 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2075 -1.7674 0.1312 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1582 -3.0726 -0.0882 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5479 -1.1195 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2244 -1.3714 1.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5220 -0.8101 1.5921 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6601 -1.0755 0.6982 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5734 -0.5411 -0.6418 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7336 -0.3934 -1.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6439 -0.4714 -2.6905 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0725 -0.1380 -0.8010 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7059 1.0307 -1.5601 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0513 1.4157 -1.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6198 2.5858 -1.8542 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6949 3.7049 -1.7577 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.8573 4.6032 -0.7867 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6501 3.7849 -2.7324 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8577 4.7319 -2.6395 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8344 0.2382 0.5706 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9042 -0.4942 1.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0979 -0.6621 2.5620 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5013 6.7412 1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4023 5.4472 2.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3091 6.4734 1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9424 5.2671 -0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7582 5.1877 -0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3245 2.8896 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0921 0.6639 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8776 1.2329 2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9142 -0.3171 1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1310 0.9692 1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2761 2.2888 0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9063 0.8466 -1.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5737 -0.5858 -0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1474 2.4416 -2.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0026 1.3195 -0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9657 0.0153 -1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2956 1.6292 -2.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9700 -1.3232 0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0747 -1.2863 2.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1268 -3.2628 -0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4380 -3.4408 1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3886 -3.1210 0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4675 -3.3984 2.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3171 -5.2230 0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6663 -5.5146 1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9109 -5.2664 -1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6106 -4.8254 -0.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8402 -7.1364 2.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7410 -6.5865 0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5029 -3.3564 -0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0259 -1.6408 -0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3741 -0.0559 -0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1922 -2.5063 1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4561 -1.0111 2.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8417 -1.1536 2.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3804 0.3231 1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8099 -2.1944 0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6829 -0.2315 -1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6533 -1.0705 -0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7229 0.7410 -2.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9617 1.8656 -1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0288 1.7021 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7818 0.5816 -1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6051 2.9012 -1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7188 2.2276 -2.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0793 4.2345 0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5756 3.0562 -3.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3637 1.0603 0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
12 14 2 0
6 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 2 3
23 24 1 0
23 25 1 0
18 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
41 43 1 0
43 44 2 0
37 45 1 0
45 46 1 0
46 47 2 0
46 33 1 0
1 48 1 0
1 49 1 0
1 50 1 0
2 51 1 0
2 52 1 0
5 53 1 0
6 54 1 6
7 55 1 0
7 56 1 0
8 57 1 0
8 58 1 0
9 59 1 0
9 60 1 0
11 61 1 0
13 62 1 0
13 63 1 0
13 64 1 0
17 65 1 0
18 66 1 1
19 67 1 0
19 68 1 0
20 69 1 0
20 70 1 0
21 71 1 0
21 72 1 0
24 73 1 0
24 74 1 0
25 75 1 0
25 76 1 0
29 77 1 0
30 78 1 0
30 79 1 0
31 80 1 0
31 81 1 0
32 82 1 0
32 83 1 0
33 84 1 6
34 85 1 0
37 86 1 1
38 87 1 0
38 88 1 0
39 89 1 0
39 90 1 0
40 91 1 0
40 92 1 0
42 93 1 0
43 94 1 0
45 95 1 0
M END
PDB for NP0016895 (Salinichelin C)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 4.327 5.988 1.328 0.00 0.00 C+0 HETATM 2 C UNK 0 3.947 5.067 0.200 0.00 0.00 C+0 HETATM 3 C UNK 0 4.101 3.639 0.656 0.00 0.00 C+0 HETATM 4 O UNK 0 4.571 3.454 1.795 0.00 0.00 O+0 HETATM 5 N UNK 0 3.730 2.579 -0.173 0.00 0.00 N+0 HETATM 6 C UNK 0 3.820 1.169 0.072 0.00 0.00 C+0 HETATM 7 C UNK 0 4.972 0.802 1.012 0.00 0.00 C+0 HETATM 8 C UNK 0 6.277 1.212 0.405 0.00 0.00 C+0 HETATM 9 C UNK 0 6.598 0.498 -0.903 0.00 0.00 C+0 HETATM 10 N UNK 0 7.923 0.994 -1.308 0.00 0.00 N+0 HETATM 11 O UNK 0 8.025 2.088 -2.116 0.00 0.00 O+0 HETATM 12 C UNK 0 9.102 0.365 -0.889 0.00 0.00 C+0 HETATM 13 C UNK 0 10.427 0.859 -1.300 0.00 0.00 C+0 HETATM 14 O UNK 0 9.035 -0.645 -0.149 0.00 0.00 O+0 HETATM 15 C UNK 0 2.554 0.634 0.664 0.00 0.00 C+0 HETATM 16 O UNK 0 1.804 1.459 1.229 0.00 0.00 O+0 HETATM 17 N UNK 0 2.224 -0.720 0.595 0.00 0.00 N+0 HETATM 18 C UNK 0 1.159 -1.502 1.081 0.00 0.00 C+0 HETATM 19 C UNK 0 1.260 -2.951 0.856 0.00 0.00 C+0 HETATM 20 C UNK 0 2.533 -3.557 1.469 0.00 0.00 C+0 HETATM 21 C UNK 0 2.532 -5.051 1.158 0.00 0.00 C+0 HETATM 22 N UNK 0 3.700 -5.749 1.605 0.00 0.00 N+0 HETATM 23 C UNK 0 4.744 -5.857 0.822 0.00 0.00 C+0 HETATM 24 N UNK 0 4.721 -5.279 -0.468 0.00 0.00 N+0 HETATM 25 N UNK 0 5.869 -6.598 1.294 0.00 0.00 N+0 HETATM 26 C UNK 0 -0.171 -0.966 0.599 0.00 0.00 C+0 HETATM 27 O UNK 0 -0.382 0.293 0.613 0.00 0.00 O+0 HETATM 28 N UNK 0 -1.208 -1.767 0.131 0.00 0.00 N+0 HETATM 29 O UNK 0 -1.158 -3.073 -0.088 0.00 0.00 O+0 HETATM 30 C UNK 0 -2.548 -1.119 -0.049 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.224 -1.371 1.259 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.522 -0.810 1.592 0.00 0.00 C+0 HETATM 33 C UNK 0 -5.660 -1.075 0.698 0.00 0.00 C+0 HETATM 34 N UNK 0 -5.573 -0.541 -0.642 0.00 0.00 N+0 HETATM 35 C UNK 0 -6.734 -0.393 -1.451 0.00 0.00 C+0 HETATM 36 O UNK 0 -6.644 -0.471 -2.691 0.00 0.00 O+0 HETATM 37 C UNK 0 -8.072 -0.138 -0.801 0.00 0.00 C+0 HETATM 38 C UNK 0 -8.706 1.031 -1.560 0.00 0.00 C+0 HETATM 39 C UNK 0 -10.051 1.416 -1.030 0.00 0.00 C+0 HETATM 40 C UNK 0 -10.620 2.586 -1.854 0.00 0.00 C+0 HETATM 41 N UNK 0 -9.695 3.705 -1.758 0.00 0.00 N+0 HETATM 42 O UNK 0 -9.857 4.603 -0.787 0.00 0.00 O+0 HETATM 43 C UNK 0 -8.650 3.785 -2.732 0.00 0.00 C+0 HETATM 44 O UNK 0 -7.858 4.732 -2.640 0.00 0.00 O+0 HETATM 45 N UNK 0 -7.834 0.238 0.571 0.00 0.00 N+0 HETATM 46 C UNK 0 -6.904 -0.494 1.347 0.00 0.00 C+0 HETATM 47 O UNK 0 -7.098 -0.662 2.562 0.00 0.00 O+0 HETATM 48 H UNK 0 3.501 6.741 1.505 0.00 0.00 H+0 HETATM 49 H UNK 0 4.402 5.447 2.308 0.00 0.00 H+0 HETATM 50 H UNK 0 5.309 6.473 1.188 0.00 0.00 H+0 HETATM 51 H UNK 0 2.942 5.267 -0.223 0.00 0.00 H+0 HETATM 52 H UNK 0 4.758 5.188 -0.577 0.00 0.00 H+0 HETATM 53 H UNK 0 3.325 2.890 -1.133 0.00 0.00 H+0 HETATM 54 H UNK 0 4.092 0.664 -0.873 0.00 0.00 H+0 HETATM 55 H UNK 0 4.878 1.233 2.010 0.00 0.00 H+0 HETATM 56 H UNK 0 4.914 -0.317 1.093 0.00 0.00 H+0 HETATM 57 H UNK 0 7.131 0.969 1.086 0.00 0.00 H+0 HETATM 58 H UNK 0 6.276 2.289 0.138 0.00 0.00 H+0 HETATM 59 H UNK 0 5.906 0.847 -1.686 0.00 0.00 H+0 HETATM 60 H UNK 0 6.574 -0.586 -0.790 0.00 0.00 H+0 HETATM 61 H UNK 0 7.147 2.442 -2.359 0.00 0.00 H+0 HETATM 62 H UNK 0 11.003 1.319 -0.491 0.00 0.00 H+0 HETATM 63 H UNK 0 10.966 0.015 -1.788 0.00 0.00 H+0 HETATM 64 H UNK 0 10.296 1.629 -2.095 0.00 0.00 H+0 HETATM 65 H UNK 0 2.970 -1.323 0.041 0.00 0.00 H+0 HETATM 66 H UNK 0 1.075 -1.286 2.194 0.00 0.00 H+0 HETATM 67 H UNK 0 1.127 -3.263 -0.200 0.00 0.00 H+0 HETATM 68 H UNK 0 0.438 -3.441 1.461 0.00 0.00 H+0 HETATM 69 H UNK 0 3.389 -3.121 0.963 0.00 0.00 H+0 HETATM 70 H UNK 0 2.467 -3.398 2.548 0.00 0.00 H+0 HETATM 71 H UNK 0 2.317 -5.223 0.080 0.00 0.00 H+0 HETATM 72 H UNK 0 1.666 -5.515 1.738 0.00 0.00 H+0 HETATM 73 H UNK 0 3.911 -5.266 -1.114 0.00 0.00 H+0 HETATM 74 H UNK 0 5.611 -4.825 -0.797 0.00 0.00 H+0 HETATM 75 H UNK 0 5.840 -7.136 2.171 0.00 0.00 H+0 HETATM 76 H UNK 0 6.741 -6.587 0.709 0.00 0.00 H+0 HETATM 77 H UNK 0 -1.503 -3.356 -0.983 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.026 -1.641 -0.920 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.374 -0.056 -0.242 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.192 -2.506 1.382 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.456 -1.011 2.041 0.00 0.00 H+0 HETATM 82 H UNK 0 -4.842 -1.154 2.633 0.00 0.00 H+0 HETATM 83 H UNK 0 -4.380 0.323 1.676 0.00 0.00 H+0 HETATM 84 H UNK 0 -5.810 -2.194 0.623 0.00 0.00 H+0 HETATM 85 H UNK 0 -4.683 -0.232 -1.030 0.00 0.00 H+0 HETATM 86 H UNK 0 -8.653 -1.071 -0.928 0.00 0.00 H+0 HETATM 87 H UNK 0 -8.723 0.741 -2.623 0.00 0.00 H+0 HETATM 88 H UNK 0 -7.962 1.866 -1.417 0.00 0.00 H+0 HETATM 89 H UNK 0 -10.029 1.702 0.037 0.00 0.00 H+0 HETATM 90 H UNK 0 -10.782 0.582 -1.149 0.00 0.00 H+0 HETATM 91 H UNK 0 -11.605 2.901 -1.505 0.00 0.00 H+0 HETATM 92 H UNK 0 -10.719 2.228 -2.906 0.00 0.00 H+0 HETATM 93 H UNK 0 -10.079 4.234 0.088 0.00 0.00 H+0 HETATM 94 H UNK 0 -8.576 3.056 -3.493 0.00 0.00 H+0 HETATM 95 H UNK 0 -8.364 1.060 0.978 0.00 0.00 H+0 CONECT 1 2 48 49 50 CONECT 2 1 3 51 52 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 53 CONECT 6 5 7 15 54 CONECT 7 6 8 55 56 CONECT 8 7 9 57 58 CONECT 9 8 10 59 60 CONECT 10 9 11 12 CONECT 11 10 61 CONECT 12 10 13 14 CONECT 13 12 62 63 64 CONECT 14 12 CONECT 15 6 16 17 CONECT 16 15 CONECT 17 15 18 65 CONECT 18 17 19 26 66 CONECT 19 18 20 67 68 CONECT 20 19 21 69 70 CONECT 21 20 22 71 72 CONECT 22 21 23 CONECT 23 22 24 25 CONECT 24 23 73 74 CONECT 25 23 75 76 CONECT 26 18 27 28 CONECT 27 26 CONECT 28 26 29 30 CONECT 29 28 77 CONECT 30 28 31 78 79 CONECT 31 30 32 80 81 CONECT 32 31 33 82 83 CONECT 33 32 34 46 84 CONECT 34 33 35 85 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 45 86 CONECT 38 37 39 87 88 CONECT 39 38 40 89 90 CONECT 40 39 41 91 92 CONECT 41 40 42 43 CONECT 42 41 93 CONECT 43 41 44 94 CONECT 44 43 CONECT 45 37 46 95 CONECT 46 45 47 33 CONECT 47 46 CONECT 48 1 CONECT 49 1 CONECT 50 1 CONECT 51 2 CONECT 52 2 CONECT 53 5 CONECT 54 6 CONECT 55 7 CONECT 56 7 CONECT 57 8 CONECT 58 8 CONECT 59 9 CONECT 60 9 CONECT 61 11 CONECT 62 13 CONECT 63 13 CONECT 64 13 CONECT 65 17 CONECT 66 18 CONECT 67 19 CONECT 68 19 CONECT 69 20 CONECT 70 20 CONECT 71 21 CONECT 72 21 CONECT 73 24 CONECT 74 24 CONECT 75 25 CONECT 76 25 CONECT 77 29 CONECT 78 30 CONECT 79 30 CONECT 80 31 CONECT 81 31 CONECT 82 32 CONECT 83 32 CONECT 84 33 CONECT 85 34 CONECT 86 37 CONECT 87 38 CONECT 88 38 CONECT 89 39 CONECT 90 39 CONECT 91 40 CONECT 92 40 CONECT 93 42 CONECT 94 43 CONECT 95 45 MASTER 0 0 0 0 0 0 0 0 95 0 190 0 END SMILES for NP0016895 (Salinichelin C)[H]ON(C([H])=O)C([H])([H])C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C([H])([H])C([H])([H])N(O[H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N(O[H])C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H] INCHI for NP0016895 (Salinichelin C)InChI=1S/C27H48N10O10/c1-3-22(40)31-18(10-6-14-36(46)17(2)39)23(41)34-21(8-4-12-30-27(28)29)26(44)37(47)15-7-11-20-25(43)32-19(24(42)33-20)9-5-13-35(45)16-38/h16,18-21,45-47H,3-15H2,1-2H3,(H,31,40)(H,32,43)(H,33,42)(H,34,41)(H4,28,29,30)/t18-,19-,20-,21+/m0/s1 3D Structure for NP0016895 (Salinichelin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C27H48N10O10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 672.7410 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 672.35549 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-N-[(1R)-4-[(diaminomethylidene)amino]-1-[hydroxy({3-[(2S,5S)-5-[3-(N-hydroxyformamido)propyl]-3,6-dioxopiperazin-2-yl]propyl})carbamoyl]butyl]-5-(N-hydroxyacetamido)-2-propanamidopentanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-N-[(1R)-4-[(diaminomethylidene)amino]-1-[hydroxy({3-[(2S,5S)-5-[3-(N-hydroxyformamido)propyl]-3,6-dioxopiperazin-2-yl]propyl})carbamoyl]butyl]-5-(N-hydroxyacetamido)-2-propanamidopentanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@H](CCCN=C(N)N)C(=O)N(O)CCC[C@@H]1NC(=O)[C@H](CCCN(O)C=O)NC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C27H48N10O10/c1-3-22(40)31-18(10-6-14-36(46)17(2)39)23(41)34-21(8-4-12-30-27(28)29)26(44)37(47)15-7-11-20-25(43)32-19(24(42)33-20)9-5-13-35(45)16-38/h16,18-21,45-47H,3-15H2,1-2H3,(H,31,40)(H,32,43)(H,33,42)(H,34,41)(H4,28,29,30)/t18-,19-,20-,21+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VFZHLZUBKUUZOV-XSDIEEQYSA-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 | NPA028403 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146684556 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
