Showing NP-Card for Iturin C3 (NP0022438)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:37:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:39:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022438 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Iturin C3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Iturin C3 is found in Bacillus. It was first documented in 1995 (PMID: 7730157). Based on a literature review very few articles have been published on 2-[(3S,6S,13S,16S,19S,22S,27aS)-1,4,7,11,14,17,20-heptahydroxy-22-[2-(C-hydroxycarbonimidoyl)ethyl]-3,19-bis[(C-hydroxycarbonimidoyl)methyl]-6-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-9-(11-methyldodecyl)-23-oxo-3H,6H,9H,10H,13H,16H,19H,22H,23H,25H,26H,27H,27aH-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-13-yl]acetic acid (PMID: 28197131). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022438 (Iturin C3)
Mrv1652307042108073D
153155 0 0 0 0 999 V2000
13.9373 0.8782 -1.9127 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5330 -0.4057 -1.2407 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6173 -0.9322 -0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2320 -0.1785 -0.4710 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1885 0.2504 -1.4852 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8523 0.5103 -0.8538 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3153 -0.7128 -0.1652 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9707 -0.4406 0.4747 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9108 -0.0242 -0.4887 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6228 0.2551 0.2867 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1288 -0.9469 1.0459 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8867 -0.6233 1.7951 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7581 -0.2040 0.9346 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3030 -1.2091 -0.0862 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1384 -0.5595 -0.8243 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5541 0.8336 -1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4632 0.9656 -2.0596 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0000 1.9843 -0.5575 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4323 2.2088 -0.3575 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6645 2.1166 1.1243 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0727 3.1218 1.9104 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0762 3.0910 3.1876 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7997 4.1536 1.3524 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7320 3.5925 -0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1501 4.1970 -1.5430 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8798 4.3303 -0.5225 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2642 3.9035 -0.6433 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1683 5.1257 -0.6177 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0633 5.9520 0.5789 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7945 5.6040 1.7011 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7433 6.3826 2.8587 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9668 7.5111 2.9095 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9227 8.2930 4.0868 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2374 7.8671 1.8041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2982 7.0832 0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4695 3.1387 -1.9116 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6085 3.4203 -2.8289 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4449 2.1958 -2.1999 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8804 2.3314 -2.1277 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4029 3.4471 -3.0516 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8805 3.5509 -2.9345 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5078 4.5521 -3.7385 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4855 2.7882 -2.1686 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5772 1.1083 -2.5921 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8188 1.0831 -3.8600 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9964 0.0070 -1.8431 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1660 -0.9055 -1.0402 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3636 -0.6900 0.4100 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7110 -0.8657 0.9849 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2984 -2.2121 0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7186 -2.4219 0.9337 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6126 -3.2681 0.9910 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5548 -2.2520 -1.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7923 -2.3943 -1.8027 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7362 -3.3979 -1.5745 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7130 -4.3961 -2.6673 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6843 -5.7124 -1.8830 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7111 -5.3182 -0.7854 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7433 -3.8387 -0.6365 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4268 -3.1906 -0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2499 -2.6228 -1.9794 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3910 -3.1662 0.1026 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0852 -4.3076 0.9271 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0340 -5.1061 0.1523 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6248 -6.3193 0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2017 -6.6321 2.1616 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2457 -7.1004 0.4538 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6794 -4.0068 2.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6014 -4.0789 3.2055 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4029 -3.6495 2.7797 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4084 -2.5153 2.3864 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8434 -1.9015 3.7316 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5606 -2.8790 4.4140 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6337 -2.9478 1.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3544 -3.8031 2.2768 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0532 -2.5219 0.3897 N 0 0 0 0 0 0 0 0 0 0 0 0
13.6812 1.7760 -1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0356 0.8832 -2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3926 0.9671 -2.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2932 -1.2004 -1.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0766 -0.1667 0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3985 -1.4125 -1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2274 -1.7637 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4341 0.6124 0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9346 -1.0879 0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5511 1.2437 -1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1500 -0.4315 -2.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9614 1.3244 -0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1426 0.7755 -1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0004 -0.9696 0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2139 -1.5741 -0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0055 0.2378 1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6463 -1.4339 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1622 0.8732 -1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6817 -0.8662 -1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8229 1.1227 0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8359 0.6052 -0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9141 -1.1607 1.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0370 -1.8306 0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6175 -1.3916 2.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1442 0.2789 2.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8868 0.1474 1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0442 0.7211 0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1276 -1.2394 -0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2083 -0.5702 -0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0388 -1.0988 -1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6422 2.7328 -0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0339 1.4510 -0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3243 1.1173 1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7404 2.2114 1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5616 4.6190 1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6979 5.3308 -0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4986 3.3079 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9524 5.6994 -1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2056 4.7041 -0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4184 4.7224 1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3171 6.1039 3.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6407 9.0283 4.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6098 8.7460 1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7101 7.4141 -0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0769 1.2341 -2.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1236 2.5736 -1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8655 4.3953 -2.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2271 3.1542 -4.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8237 4.4039 -4.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6702 5.5140 -3.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0387 -0.2628 -1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0734 -0.7108 -1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9741 0.3387 0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6720 -1.3671 1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4591 -0.1240 0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6512 -0.5844 2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1485 -2.5848 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3186 -2.4173 1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8545 -4.2891 -3.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6275 -4.4091 -3.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2691 -6.4715 -2.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6792 -5.9523 -1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7343 -5.7201 -1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0703 -5.8017 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0225 -3.6076 0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8177 -2.3081 0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0350 -4.8971 0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3978 -5.3960 -0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1679 -4.4524 0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5988 -6.6147 3.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1966 -6.8669 2.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0629 -4.2621 3.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1317 -1.7170 1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0471 -1.6811 4.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4925 -1.0272 3.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4192 -2.5048 4.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2088 -3.3187 -0.3178 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
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
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 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 2 0 0 0 0
21 23 1 0 0 0 0
19 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 2 0 0 0 0
27 36 1 0 0 0 0
36 37 2 0 0 0 0
36 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 2 0 0 0 0
39 44 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 2 0 0 0 0
47 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 2 0 0 0 0
63 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
71 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
76 14 1 0 0 0 0
35 29 1 0 0 0 0
59 55 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
2 80 1 6 0 0 0
3 81 1 0 0 0 0
3 82 1 0 0 0 0
3 83 1 0 0 0 0
4 84 1 0 0 0 0
4 85 1 0 0 0 0
5 86 1 0 0 0 0
5 87 1 0 0 0 0
6 88 1 0 0 0 0
6 89 1 0 0 0 0
7 90 1 0 0 0 0
7 91 1 0 0 0 0
8 92 1 0 0 0 0
8 93 1 0 0 0 0
9 94 1 0 0 0 0
9 95 1 0 0 0 0
10 96 1 0 0 0 0
10 97 1 0 0 0 0
11 98 1 0 0 0 0
11 99 1 0 0 0 0
12100 1 0 0 0 0
12101 1 0 0 0 0
13102 1 0 0 0 0
13103 1 0 0 0 0
14104 1 6 0 0 0
15105 1 0 0 0 0
15106 1 0 0 0 0
18107 1 0 0 0 0
19108 1 6 0 0 0
20109 1 0 0 0 0
20110 1 0 0 0 0
23111 1 0 0 0 0
26112 1 0 0 0 0
27113 1 1 0 0 0
28114 1 0 0 0 0
28115 1 0 0 0 0
30116 1 0 0 0 0
31117 1 0 0 0 0
33118 1 0 0 0 0
34119 1 0 0 0 0
35120 1 0 0 0 0
38121 1 0 0 0 0
39122 1 1 0 0 0
40123 1 0 0 0 0
40124 1 0 0 0 0
42125 1 0 0 0 0
42126 1 0 0 0 0
46127 1 0 0 0 0
47128 1 1 0 0 0
48129 1 0 0 0 0
48130 1 0 0 0 0
49131 1 0 0 0 0
49132 1 0 0 0 0
51133 1 0 0 0 0
51134 1 0 0 0 0
56135 1 0 0 0 0
56136 1 0 0 0 0
57137 1 0 0 0 0
57138 1 0 0 0 0
58139 1 0 0 0 0
58140 1 0 0 0 0
59141 1 1 0 0 0
62142 1 0 0 0 0
63143 1 1 0 0 0
64144 1 0 0 0 0
64145 1 0 0 0 0
66146 1 0 0 0 0
66147 1 0 0 0 0
70148 1 0 0 0 0
71149 1 6 0 0 0
72150 1 0 0 0 0
72151 1 0 0 0 0
73152 1 0 0 0 0
76153 1 0 0 0 0
M END
3D MOL for NP0022438 (Iturin C3)
RDKit 3D
153155 0 0 0 0 0 0 0 0999 V2000
13.9373 0.8782 -1.9127 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5330 -0.4057 -1.2407 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6173 -0.9322 -0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2320 -0.1785 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1885 0.2504 -1.4852 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8523 0.5103 -0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3153 -0.7128 -0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9707 -0.4406 0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9108 -0.0242 -0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6228 0.2551 0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1288 -0.9469 1.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8867 -0.6233 1.7951 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7581 -0.2040 0.9346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3030 -1.2091 -0.0862 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1384 -0.5595 -0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5541 0.8336 -1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4632 0.9656 -2.0596 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0000 1.9843 -0.5575 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4323 2.2088 -0.3575 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6645 2.1166 1.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0727 3.1218 1.9104 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0762 3.0910 3.1876 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7997 4.1536 1.3524 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7320 3.5925 -0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1501 4.1970 -1.5430 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8798 4.3303 -0.5225 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2642 3.9035 -0.6433 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1683 5.1257 -0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0633 5.9520 0.5789 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7945 5.6040 1.7011 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7433 6.3826 2.8587 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9668 7.5111 2.9095 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9227 8.2930 4.0868 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2374 7.8671 1.8041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2982 7.0832 0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4695 3.1387 -1.9116 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6085 3.4203 -2.8289 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4449 2.1958 -2.1999 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8804 2.3314 -2.1277 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4029 3.4471 -3.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8805 3.5509 -2.9345 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5078 4.5521 -3.7385 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4855 2.7882 -2.1686 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5772 1.1083 -2.5921 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8188 1.0831 -3.8600 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9964 0.0070 -1.8431 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1660 -0.9055 -1.0402 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3636 -0.6900 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7110 -0.8657 0.9849 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2984 -2.2121 0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7186 -2.4219 0.9337 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6126 -3.2681 0.9910 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5548 -2.2520 -1.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7923 -2.3943 -1.8027 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7362 -3.3979 -1.5745 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7130 -4.3961 -2.6673 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6843 -5.7124 -1.8830 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7111 -5.3182 -0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7433 -3.8387 -0.6365 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4268 -3.1906 -0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2499 -2.6228 -1.9794 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3910 -3.1662 0.1026 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0852 -4.3076 0.9271 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0340 -5.1061 0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6248 -6.3193 0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2017 -6.6321 2.1616 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2457 -7.1004 0.4538 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6794 -4.0068 2.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6014 -4.0789 3.2055 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4029 -3.6495 2.7797 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4084 -2.5153 2.3864 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8434 -1.9015 3.7316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5606 -2.8790 4.4140 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6337 -2.9478 1.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3544 -3.8031 2.2768 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0532 -2.5219 0.3897 N 0 0 0 0 0 0 0 0 0 0 0 0
13.6812 1.7760 -1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0356 0.8832 -2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3926 0.9671 -2.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2932 -1.2004 -1.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0766 -0.1667 0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3985 -1.4125 -1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2274 -1.7637 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4341 0.6124 0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9346 -1.0879 0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5511 1.2437 -1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1500 -0.4315 -2.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9614 1.3244 -0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1426 0.7755 -1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0004 -0.9696 0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2139 -1.5741 -0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0055 0.2378 1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6463 -1.4339 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1622 0.8732 -1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6817 -0.8662 -1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8229 1.1227 0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8359 0.6052 -0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9141 -1.1607 1.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0370 -1.8306 0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6175 -1.3916 2.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1442 0.2789 2.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8868 0.1474 1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0442 0.7211 0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1276 -1.2394 -0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2083 -0.5702 -0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0388 -1.0988 -1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6422 2.7328 -0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0339 1.4510 -0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3243 1.1173 1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7404 2.2114 1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5616 4.6190 1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6979 5.3308 -0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4986 3.3079 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9524 5.6994 -1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2056 4.7041 -0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4184 4.7224 1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3171 6.1039 3.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6407 9.0283 4.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6098 8.7460 1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7101 7.4141 -0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0769 1.2341 -2.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1236 2.5736 -1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8655 4.3953 -2.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2271 3.1542 -4.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8237 4.4039 -4.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6702 5.5140 -3.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0387 -0.2628 -1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0734 -0.7108 -1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9741 0.3387 0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6720 -1.3671 1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4591 -0.1240 0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6512 -0.5844 2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1485 -2.5848 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3186 -2.4173 1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8545 -4.2891 -3.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6275 -4.4091 -3.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2691 -6.4715 -2.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6792 -5.9523 -1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7343 -5.7201 -1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0703 -5.8017 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0225 -3.6076 0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8177 -2.3081 0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0350 -4.8971 0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3978 -5.3960 -0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1679 -4.4524 0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5988 -6.6147 3.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1966 -6.8669 2.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0629 -4.2621 3.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1317 -1.7170 1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0471 -1.6811 4.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4925 -1.0272 3.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4192 -2.5048 4.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2088 -3.3187 -0.3178 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
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
19 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 2 0
30 31 1 0
31 32 2 0
32 33 1 0
32 34 1 0
34 35 2 0
27 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
41 43 2 0
39 44 1 0
44 45 2 0
44 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
50 52 2 0
47 53 1 0
53 54 2 0
53 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 2 0
60 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
65 67 2 0
63 68 1 0
68 69 2 0
68 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
71 74 1 0
74 75 2 0
74 76 1 0
76 14 1 0
35 29 1 0
59 55 1 0
1 77 1 0
1 78 1 0
1 79 1 0
2 80 1 6
3 81 1 0
3 82 1 0
3 83 1 0
4 84 1 0
4 85 1 0
5 86 1 0
5 87 1 0
6 88 1 0
6 89 1 0
7 90 1 0
7 91 1 0
8 92 1 0
8 93 1 0
9 94 1 0
9 95 1 0
10 96 1 0
10 97 1 0
11 98 1 0
11 99 1 0
12100 1 0
12101 1 0
13102 1 0
13103 1 0
14104 1 6
15105 1 0
15106 1 0
18107 1 0
19108 1 6
20109 1 0
20110 1 0
23111 1 0
26112 1 0
27113 1 1
28114 1 0
28115 1 0
30116 1 0
31117 1 0
33118 1 0
34119 1 0
35120 1 0
38121 1 0
39122 1 1
40123 1 0
40124 1 0
42125 1 0
42126 1 0
46127 1 0
47128 1 1
48129 1 0
48130 1 0
49131 1 0
49132 1 0
51133 1 0
51134 1 0
56135 1 0
56136 1 0
57137 1 0
57138 1 0
58139 1 0
58140 1 0
59141 1 1
62142 1 0
63143 1 1
64144 1 0
64145 1 0
66146 1 0
66147 1 0
70148 1 0
71149 1 6
72150 1 0
72151 1 0
73152 1 0
76153 1 0
M END
3D SDF for NP0022438 (Iturin C3)
Mrv1652307042108073D
153155 0 0 0 0 999 V2000
13.9373 0.8782 -1.9127 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5330 -0.4057 -1.2407 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6173 -0.9322 -0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2320 -0.1785 -0.4710 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1885 0.2504 -1.4852 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8523 0.5103 -0.8538 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3153 -0.7128 -0.1652 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9707 -0.4406 0.4747 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9108 -0.0242 -0.4887 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6228 0.2551 0.2867 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1288 -0.9469 1.0459 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8867 -0.6233 1.7951 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7581 -0.2040 0.9346 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3030 -1.2091 -0.0862 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1384 -0.5595 -0.8243 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5541 0.8336 -1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4632 0.9656 -2.0596 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0000 1.9843 -0.5575 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4323 2.2088 -0.3575 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6645 2.1166 1.1243 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0727 3.1218 1.9104 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0762 3.0910 3.1876 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7997 4.1536 1.3524 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7320 3.5925 -0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1501 4.1970 -1.5430 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8798 4.3303 -0.5225 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2642 3.9035 -0.6433 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1683 5.1257 -0.6177 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0633 5.9520 0.5789 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7945 5.6040 1.7011 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7433 6.3826 2.8587 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9668 7.5111 2.9095 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9227 8.2930 4.0868 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2374 7.8671 1.8041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2982 7.0832 0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4695 3.1387 -1.9116 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6085 3.4203 -2.8289 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4449 2.1958 -2.1999 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8804 2.3314 -2.1277 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4029 3.4471 -3.0516 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8805 3.5509 -2.9345 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5078 4.5521 -3.7385 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4855 2.7882 -2.1686 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5772 1.1083 -2.5921 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8188 1.0831 -3.8600 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9964 0.0070 -1.8431 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1660 -0.9055 -1.0402 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3636 -0.6900 0.4100 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7110 -0.8657 0.9849 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2984 -2.2121 0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7186 -2.4219 0.9337 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6126 -3.2681 0.9910 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5548 -2.2520 -1.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7923 -2.3943 -1.8027 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7362 -3.3979 -1.5745 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7130 -4.3961 -2.6673 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6843 -5.7124 -1.8830 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7111 -5.3182 -0.7854 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7433 -3.8387 -0.6365 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4268 -3.1906 -0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2499 -2.6228 -1.9794 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3910 -3.1662 0.1026 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0852 -4.3076 0.9271 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0340 -5.1061 0.1523 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6248 -6.3193 0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2017 -6.6321 2.1616 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2457 -7.1004 0.4538 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6794 -4.0068 2.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6014 -4.0789 3.2055 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4029 -3.6495 2.7797 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4084 -2.5153 2.3864 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8434 -1.9015 3.7316 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5606 -2.8790 4.4140 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6337 -2.9478 1.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3544 -3.8031 2.2768 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0532 -2.5219 0.3897 N 0 0 0 0 0 0 0 0 0 0 0 0
13.6812 1.7760 -1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0356 0.8832 -2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3926 0.9671 -2.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2932 -1.2004 -1.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0766 -0.1667 0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3985 -1.4125 -1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2274 -1.7637 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4341 0.6124 0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9346 -1.0879 0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5511 1.2437 -1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1500 -0.4315 -2.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9614 1.3244 -0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1426 0.7755 -1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0004 -0.9696 0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2139 -1.5741 -0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0055 0.2378 1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6463 -1.4339 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1622 0.8732 -1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6817 -0.8662 -1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8229 1.1227 0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8359 0.6052 -0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9141 -1.1607 1.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0370 -1.8306 0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6175 -1.3916 2.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1442 0.2789 2.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8868 0.1474 1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0442 0.7211 0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1276 -1.2394 -0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2083 -0.5702 -0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0388 -1.0988 -1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6422 2.7328 -0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0339 1.4510 -0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3243 1.1173 1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7404 2.2114 1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5616 4.6190 1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6979 5.3308 -0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4986 3.3079 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9524 5.6994 -1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2056 4.7041 -0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4184 4.7224 1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3171 6.1039 3.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6407 9.0283 4.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6098 8.7460 1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7101 7.4141 -0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0769 1.2341 -2.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1236 2.5736 -1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8655 4.3953 -2.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2271 3.1542 -4.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8237 4.4039 -4.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6702 5.5140 -3.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0387 -0.2628 -1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0734 -0.7108 -1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9741 0.3387 0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6720 -1.3671 1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4591 -0.1240 0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6512 -0.5844 2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1485 -2.5848 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3186 -2.4173 1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8545 -4.2891 -3.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6275 -4.4091 -3.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2691 -6.4715 -2.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6792 -5.9523 -1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7343 -5.7201 -1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0703 -5.8017 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0225 -3.6076 0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8177 -2.3081 0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0350 -4.8971 0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3978 -5.3960 -0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1679 -4.4524 0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5988 -6.6147 3.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1966 -6.8669 2.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0629 -4.2621 3.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1317 -1.7170 1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0471 -1.6811 4.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4925 -1.0272 3.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4192 -2.5048 4.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2088 -3.3187 -0.3178 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
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
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 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 2 0 0 0 0
21 23 1 0 0 0 0
19 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 2 0 0 0 0
27 36 1 0 0 0 0
36 37 2 0 0 0 0
36 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 2 0 0 0 0
39 44 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 2 0 0 0 0
47 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 2 0 0 0 0
63 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
71 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
76 14 1 0 0 0 0
35 29 1 0 0 0 0
59 55 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
2 80 1 6 0 0 0
3 81 1 0 0 0 0
3 82 1 0 0 0 0
3 83 1 0 0 0 0
4 84 1 0 0 0 0
4 85 1 0 0 0 0
5 86 1 0 0 0 0
5 87 1 0 0 0 0
6 88 1 0 0 0 0
6 89 1 0 0 0 0
7 90 1 0 0 0 0
7 91 1 0 0 0 0
8 92 1 0 0 0 0
8 93 1 0 0 0 0
9 94 1 0 0 0 0
9 95 1 0 0 0 0
10 96 1 0 0 0 0
10 97 1 0 0 0 0
11 98 1 0 0 0 0
11 99 1 0 0 0 0
12100 1 0 0 0 0
12101 1 0 0 0 0
13102 1 0 0 0 0
13103 1 0 0 0 0
14104 1 6 0 0 0
15105 1 0 0 0 0
15106 1 0 0 0 0
18107 1 0 0 0 0
19108 1 6 0 0 0
20109 1 0 0 0 0
20110 1 0 0 0 0
23111 1 0 0 0 0
26112 1 0 0 0 0
27113 1 1 0 0 0
28114 1 0 0 0 0
28115 1 0 0 0 0
30116 1 0 0 0 0
31117 1 0 0 0 0
33118 1 0 0 0 0
34119 1 0 0 0 0
35120 1 0 0 0 0
38121 1 0 0 0 0
39122 1 1 0 0 0
40123 1 0 0 0 0
40124 1 0 0 0 0
42125 1 0 0 0 0
42126 1 0 0 0 0
46127 1 0 0 0 0
47128 1 1 0 0 0
48129 1 0 0 0 0
48130 1 0 0 0 0
49131 1 0 0 0 0
49132 1 0 0 0 0
51133 1 0 0 0 0
51134 1 0 0 0 0
56135 1 0 0 0 0
56136 1 0 0 0 0
57137 1 0 0 0 0
57138 1 0 0 0 0
58139 1 0 0 0 0
58140 1 0 0 0 0
59141 1 1 0 0 0
62142 1 0 0 0 0
63143 1 1 0 0 0
64144 1 0 0 0 0
64145 1 0 0 0 0
66146 1 0 0 0 0
66147 1 0 0 0 0
70148 1 0 0 0 0
71149 1 6 0 0 0
72150 1 0 0 0 0
72151 1 0 0 0 0
73152 1 0 0 0 0
76153 1 0 0 0 0
M END
> <DATABASE_ID>
NP0022438
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C50H77N11O15/c1-28(2)12-9-7-5-3-4-6-8-10-13-30-23-42(67)55-36(26-43(68)69)47(73)57-33(22-29-15-17-31(63)18-16-29)44(70)58-34(24-40(52)65)45(71)56-32(19-20-39(51)64)50(76)61-21-11-14-38(61)49(75)59-35(25-41(53)66)46(72)60-37(27-62)48(74)54-30/h15-18,28,30,32-38,62-63H,3-14,19-27H2,1-2H3,(H2,51,64)(H2,52,65)(H2,53,66)(H,54,74)(H,55,67)(H,56,71)(H,57,73)(H,58,70)(H,59,75)(H,60,72)(H,68,69)/t30-,32+,33+,34+,35+,36+,37+,38+/m1/s1
> <INCHI_KEY>
QUXLPJFBZHRAAF-NDXBOBJVSA-N
> <FORMULA>
C50H77N11O15
> <MOLECULAR_WEIGHT>
1072.228
> <EXACT_MASS>
1071.560060823
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
153
> <JCHEM_AVERAGE_POLARIZABILITY>
112.73856730692668
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(3S,6S,9R,13S,16S,19S,22S,27aS)-22-(2-carbamoylethyl)-3,19-bis(carbamoylmethyl)-6-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-9-(11-methyldodecyl)-1,4,7,11,14,17,20,23-octaoxo-hexacosahydro-1H-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-13-yl]acetic acid
> <ALOGPS_LOGP>
0.14
> <JCHEM_LOGP>
-3.0729979376666665
> <ALOGPS_LOGS>
-4.72
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.496717635496998
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.971078359913519
> <JCHEM_PKA_STRONGEST_BASIC>
-5.95833158675923
> <JCHEM_POLAR_SURFACE_AREA>
431.0399999999999
> <JCHEM_REFRACTIVITY>
268.28200000000015
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.05e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(3S,6S,9R,13S,16S,19S,22S,27aS)-22-(2-carbamoylethyl)-3,19-bis(carbamoylmethyl)-6-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-9-(11-methyldodecyl)-1,4,7,11,14,17,20,23-octaoxo-octadecahydro-2H-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-13-yl]acetic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022438 (Iturin C3)
RDKit 3D
153155 0 0 0 0 0 0 0 0999 V2000
13.9373 0.8782 -1.9127 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5330 -0.4057 -1.2407 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6173 -0.9322 -0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2320 -0.1785 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1885 0.2504 -1.4852 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8523 0.5103 -0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3153 -0.7128 -0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9707 -0.4406 0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9108 -0.0242 -0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6228 0.2551 0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1288 -0.9469 1.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8867 -0.6233 1.7951 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7581 -0.2040 0.9346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3030 -1.2091 -0.0862 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1384 -0.5595 -0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5541 0.8336 -1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4632 0.9656 -2.0596 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0000 1.9843 -0.5575 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4323 2.2088 -0.3575 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6645 2.1166 1.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0727 3.1218 1.9104 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0762 3.0910 3.1876 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7997 4.1536 1.3524 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7320 3.5925 -0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1501 4.1970 -1.5430 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8798 4.3303 -0.5225 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2642 3.9035 -0.6433 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1683 5.1257 -0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0633 5.9520 0.5789 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7945 5.6040 1.7011 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7433 6.3826 2.8587 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9668 7.5111 2.9095 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9227 8.2930 4.0868 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2374 7.8671 1.8041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2982 7.0832 0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4695 3.1387 -1.9116 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6085 3.4203 -2.8289 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4449 2.1958 -2.1999 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8804 2.3314 -2.1277 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4029 3.4471 -3.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8805 3.5509 -2.9345 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5078 4.5521 -3.7385 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4855 2.7882 -2.1686 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5772 1.1083 -2.5921 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8188 1.0831 -3.8600 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9964 0.0070 -1.8431 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1660 -0.9055 -1.0402 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3636 -0.6900 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7110 -0.8657 0.9849 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2984 -2.2121 0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7186 -2.4219 0.9337 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6126 -3.2681 0.9910 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5548 -2.2520 -1.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7923 -2.3943 -1.8027 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7362 -3.3979 -1.5745 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7130 -4.3961 -2.6673 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6843 -5.7124 -1.8830 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7111 -5.3182 -0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7433 -3.8387 -0.6365 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4268 -3.1906 -0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2499 -2.6228 -1.9794 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3910 -3.1662 0.1026 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0852 -4.3076 0.9271 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0340 -5.1061 0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6248 -6.3193 0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2017 -6.6321 2.1616 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2457 -7.1004 0.4538 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6794 -4.0068 2.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6014 -4.0789 3.2055 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4029 -3.6495 2.7797 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4084 -2.5153 2.3864 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8434 -1.9015 3.7316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5606 -2.8790 4.4140 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6337 -2.9478 1.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3544 -3.8031 2.2768 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0532 -2.5219 0.3897 N 0 0 0 0 0 0 0 0 0 0 0 0
13.6812 1.7760 -1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0356 0.8832 -2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3926 0.9671 -2.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2932 -1.2004 -1.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0766 -0.1667 0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3985 -1.4125 -1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2274 -1.7637 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4341 0.6124 0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9346 -1.0879 0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5511 1.2437 -1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1500 -0.4315 -2.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9614 1.3244 -0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1426 0.7755 -1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0004 -0.9696 0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2139 -1.5741 -0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0055 0.2378 1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6463 -1.4339 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1622 0.8732 -1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6817 -0.8662 -1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8229 1.1227 0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8359 0.6052 -0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9141 -1.1607 1.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0370 -1.8306 0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6175 -1.3916 2.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1442 0.2789 2.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8868 0.1474 1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0442 0.7211 0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1276 -1.2394 -0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2083 -0.5702 -0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0388 -1.0988 -1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6422 2.7328 -0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0339 1.4510 -0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3243 1.1173 1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7404 2.2114 1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5616 4.6190 1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6979 5.3308 -0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4986 3.3079 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9524 5.6994 -1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2056 4.7041 -0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4184 4.7224 1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3171 6.1039 3.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6407 9.0283 4.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6098 8.7460 1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7101 7.4141 -0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0769 1.2341 -2.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1236 2.5736 -1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8655 4.3953 -2.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2271 3.1542 -4.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8237 4.4039 -4.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6702 5.5140 -3.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0387 -0.2628 -1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0734 -0.7108 -1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9741 0.3387 0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6720 -1.3671 1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4591 -0.1240 0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6512 -0.5844 2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1485 -2.5848 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3186 -2.4173 1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8545 -4.2891 -3.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6275 -4.4091 -3.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2691 -6.4715 -2.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6792 -5.9523 -1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7343 -5.7201 -1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0703 -5.8017 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0225 -3.6076 0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8177 -2.3081 0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0350 -4.8971 0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3978 -5.3960 -0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1679 -4.4524 0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5988 -6.6147 3.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1966 -6.8669 2.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0629 -4.2621 3.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1317 -1.7170 1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0471 -1.6811 4.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4925 -1.0272 3.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4192 -2.5048 4.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2088 -3.3187 -0.3178 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
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
19 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 2 0
30 31 1 0
31 32 2 0
32 33 1 0
32 34 1 0
34 35 2 0
27 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
41 43 2 0
39 44 1 0
44 45 2 0
44 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
50 52 2 0
47 53 1 0
53 54 2 0
53 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 2 0
60 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
65 67 2 0
63 68 1 0
68 69 2 0
68 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
71 74 1 0
74 75 2 0
74 76 1 0
76 14 1 0
35 29 1 0
59 55 1 0
1 77 1 0
1 78 1 0
1 79 1 0
2 80 1 6
3 81 1 0
3 82 1 0
3 83 1 0
4 84 1 0
4 85 1 0
5 86 1 0
5 87 1 0
6 88 1 0
6 89 1 0
7 90 1 0
7 91 1 0
8 92 1 0
8 93 1 0
9 94 1 0
9 95 1 0
10 96 1 0
10 97 1 0
11 98 1 0
11 99 1 0
12100 1 0
12101 1 0
13102 1 0
13103 1 0
14104 1 6
15105 1 0
15106 1 0
18107 1 0
19108 1 6
20109 1 0
20110 1 0
23111 1 0
26112 1 0
27113 1 1
28114 1 0
28115 1 0
30116 1 0
31117 1 0
33118 1 0
34119 1 0
35120 1 0
38121 1 0
39122 1 1
40123 1 0
40124 1 0
42125 1 0
42126 1 0
46127 1 0
47128 1 1
48129 1 0
48130 1 0
49131 1 0
49132 1 0
51133 1 0
51134 1 0
56135 1 0
56136 1 0
57137 1 0
57138 1 0
58139 1 0
58140 1 0
59141 1 1
62142 1 0
63143 1 1
64144 1 0
64145 1 0
66146 1 0
66147 1 0
70148 1 0
71149 1 6
72150 1 0
72151 1 0
73152 1 0
76153 1 0
M END
PDB for NP0022438 (Iturin C3)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 13.937 0.878 -1.913 0.00 0.00 C+0 HETATM 2 C UNK 0 13.533 -0.406 -1.241 0.00 0.00 C+0 HETATM 3 C UNK 0 14.617 -0.932 -0.354 0.00 0.00 C+0 HETATM 4 C UNK 0 12.232 -0.179 -0.471 0.00 0.00 C+0 HETATM 5 C UNK 0 11.188 0.250 -1.485 0.00 0.00 C+0 HETATM 6 C UNK 0 9.852 0.510 -0.854 0.00 0.00 C+0 HETATM 7 C UNK 0 9.315 -0.713 -0.165 0.00 0.00 C+0 HETATM 8 C UNK 0 7.971 -0.441 0.475 0.00 0.00 C+0 HETATM 9 C UNK 0 6.911 -0.024 -0.489 0.00 0.00 C+0 HETATM 10 C UNK 0 5.623 0.255 0.287 0.00 0.00 C+0 HETATM 11 C UNK 0 5.129 -0.947 1.046 0.00 0.00 C+0 HETATM 12 C UNK 0 3.887 -0.623 1.795 0.00 0.00 C+0 HETATM 13 C UNK 0 2.758 -0.204 0.935 0.00 0.00 C+0 HETATM 14 C UNK 0 2.303 -1.209 -0.086 0.00 0.00 C+0 HETATM 15 C UNK 0 1.138 -0.560 -0.824 0.00 0.00 C+0 HETATM 16 C UNK 0 1.554 0.834 -1.166 0.00 0.00 C+0 HETATM 17 O UNK 0 2.463 0.966 -2.060 0.00 0.00 O+0 HETATM 18 N UNK 0 1.000 1.984 -0.558 0.00 0.00 N+0 HETATM 19 C UNK 0 -0.432 2.209 -0.358 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.665 2.117 1.124 0.00 0.00 C+0 HETATM 21 C UNK 0 0.073 3.122 1.910 0.00 0.00 C+0 HETATM 22 O UNK 0 0.076 3.091 3.188 0.00 0.00 O+0 HETATM 23 O UNK 0 0.800 4.154 1.352 0.00 0.00 O+0 HETATM 24 C UNK 0 -0.732 3.592 -0.808 0.00 0.00 C+0 HETATM 25 O UNK 0 0.150 4.197 -1.543 0.00 0.00 O+0 HETATM 26 N UNK 0 -1.880 4.330 -0.523 0.00 0.00 N+0 HETATM 27 C UNK 0 -3.264 3.904 -0.643 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.168 5.126 -0.618 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.063 5.952 0.579 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.795 5.604 1.701 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.743 6.383 2.859 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.967 7.511 2.910 0.00 0.00 C+0 HETATM 33 O UNK 0 -3.923 8.293 4.087 0.00 0.00 O+0 HETATM 34 C UNK 0 -3.237 7.867 1.804 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.298 7.083 0.661 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.470 3.139 -1.912 0.00 0.00 C+0 HETATM 37 O UNK 0 -2.608 3.420 -2.829 0.00 0.00 O+0 HETATM 38 N UNK 0 -4.445 2.196 -2.200 0.00 0.00 N+0 HETATM 39 C UNK 0 -5.880 2.331 -2.128 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.403 3.447 -3.052 0.00 0.00 C+0 HETATM 41 C UNK 0 -7.880 3.551 -2.934 0.00 0.00 C+0 HETATM 42 N UNK 0 -8.508 4.552 -3.739 0.00 0.00 N+0 HETATM 43 O UNK 0 -8.486 2.788 -2.169 0.00 0.00 O+0 HETATM 44 C UNK 0 -6.577 1.108 -2.592 0.00 0.00 C+0 HETATM 45 O UNK 0 -6.819 1.083 -3.860 0.00 0.00 O+0 HETATM 46 N UNK 0 -6.996 0.007 -1.843 0.00 0.00 N+0 HETATM 47 C UNK 0 -6.166 -0.906 -1.040 0.00 0.00 C+0 HETATM 48 C UNK 0 -6.364 -0.690 0.410 0.00 0.00 C+0 HETATM 49 C UNK 0 -7.711 -0.866 0.985 0.00 0.00 C+0 HETATM 50 C UNK 0 -8.298 -2.212 0.969 0.00 0.00 C+0 HETATM 51 N UNK 0 -9.719 -2.422 0.934 0.00 0.00 N+0 HETATM 52 O UNK 0 -7.613 -3.268 0.991 0.00 0.00 O+0 HETATM 53 C UNK 0 -6.555 -2.252 -1.473 0.00 0.00 C+0 HETATM 54 O UNK 0 -7.792 -2.394 -1.803 0.00 0.00 O+0 HETATM 55 N UNK 0 -5.736 -3.398 -1.575 0.00 0.00 N+0 HETATM 56 C UNK 0 -5.713 -4.396 -2.667 0.00 0.00 C+0 HETATM 57 C UNK 0 -5.684 -5.712 -1.883 0.00 0.00 C+0 HETATM 58 C UNK 0 -4.711 -5.318 -0.785 0.00 0.00 C+0 HETATM 59 C UNK 0 -4.743 -3.839 -0.637 0.00 0.00 C+0 HETATM 60 C UNK 0 -3.427 -3.191 -0.848 0.00 0.00 C+0 HETATM 61 O UNK 0 -3.250 -2.623 -1.979 0.00 0.00 O+0 HETATM 62 N UNK 0 -2.391 -3.166 0.103 0.00 0.00 N+0 HETATM 63 C UNK 0 -2.085 -4.308 0.927 0.00 0.00 C+0 HETATM 64 C UNK 0 -1.034 -5.106 0.152 0.00 0.00 C+0 HETATM 65 C UNK 0 -0.625 -6.319 0.908 0.00 0.00 C+0 HETATM 66 N UNK 0 -1.202 -6.632 2.162 0.00 0.00 N+0 HETATM 67 O UNK 0 0.246 -7.100 0.454 0.00 0.00 O+0 HETATM 68 C UNK 0 -1.679 -4.007 2.308 0.00 0.00 C+0 HETATM 69 O UNK 0 -2.601 -4.079 3.205 0.00 0.00 O+0 HETATM 70 N UNK 0 -0.403 -3.650 2.780 0.00 0.00 N+0 HETATM 71 C UNK 0 0.408 -2.515 2.386 0.00 0.00 C+0 HETATM 72 C UNK 0 0.843 -1.902 3.732 0.00 0.00 C+0 HETATM 73 O UNK 0 1.561 -2.879 4.414 0.00 0.00 O+0 HETATM 74 C UNK 0 1.634 -2.948 1.652 0.00 0.00 C+0 HETATM 75 O UNK 0 2.354 -3.803 2.277 0.00 0.00 O+0 HETATM 76 N UNK 0 2.053 -2.522 0.390 0.00 0.00 N+0 HETATM 77 H UNK 0 13.681 1.776 -1.319 0.00 0.00 H+0 HETATM 78 H UNK 0 15.036 0.883 -2.097 0.00 0.00 H+0 HETATM 79 H UNK 0 13.393 0.967 -2.894 0.00 0.00 H+0 HETATM 80 H UNK 0 13.293 -1.200 -1.998 0.00 0.00 H+0 HETATM 81 H UNK 0 15.077 -0.167 0.294 0.00 0.00 H+0 HETATM 82 H UNK 0 15.399 -1.413 -1.014 0.00 0.00 H+0 HETATM 83 H UNK 0 14.227 -1.764 0.265 0.00 0.00 H+0 HETATM 84 H UNK 0 12.434 0.612 0.267 0.00 0.00 H+0 HETATM 85 H UNK 0 11.935 -1.088 0.081 0.00 0.00 H+0 HETATM 86 H UNK 0 11.551 1.244 -1.877 0.00 0.00 H+0 HETATM 87 H UNK 0 11.150 -0.432 -2.335 0.00 0.00 H+0 HETATM 88 H UNK 0 9.961 1.324 -0.108 0.00 0.00 H+0 HETATM 89 H UNK 0 9.143 0.776 -1.655 0.00 0.00 H+0 HETATM 90 H UNK 0 10.000 -0.970 0.682 0.00 0.00 H+0 HETATM 91 H UNK 0 9.214 -1.574 -0.824 0.00 0.00 H+0 HETATM 92 H UNK 0 8.005 0.238 1.329 0.00 0.00 H+0 HETATM 93 H UNK 0 7.646 -1.434 0.889 0.00 0.00 H+0 HETATM 94 H UNK 0 7.162 0.873 -1.073 0.00 0.00 H+0 HETATM 95 H UNK 0 6.682 -0.866 -1.186 0.00 0.00 H+0 HETATM 96 H UNK 0 5.823 1.123 0.947 0.00 0.00 H+0 HETATM 97 H UNK 0 4.836 0.605 -0.444 0.00 0.00 H+0 HETATM 98 H UNK 0 5.914 -1.161 1.833 0.00 0.00 H+0 HETATM 99 H UNK 0 5.037 -1.831 0.384 0.00 0.00 H+0 HETATM 100 H UNK 0 3.618 -1.392 2.554 0.00 0.00 H+0 HETATM 101 H UNK 0 4.144 0.279 2.435 0.00 0.00 H+0 HETATM 102 H UNK 0 1.887 0.147 1.573 0.00 0.00 H+0 HETATM 103 H UNK 0 3.044 0.721 0.394 0.00 0.00 H+0 HETATM 104 H UNK 0 3.128 -1.239 -0.862 0.00 0.00 H+0 HETATM 105 H UNK 0 0.208 -0.570 -0.233 0.00 0.00 H+0 HETATM 106 H UNK 0 1.039 -1.099 -1.806 0.00 0.00 H+0 HETATM 107 H UNK 0 1.642 2.733 -0.229 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.034 1.451 -0.894 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.324 1.117 1.508 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.740 2.211 1.386 0.00 0.00 H+0 HETATM 111 H UNK 0 1.562 4.619 1.833 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.698 5.331 -0.177 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.499 3.308 0.259 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.952 5.699 -1.539 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.206 4.704 -0.738 0.00 0.00 H+0 HETATM 116 H UNK 0 -5.418 4.722 1.700 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.317 6.104 3.728 0.00 0.00 H+0 HETATM 118 H UNK 0 -4.641 9.028 4.102 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.610 8.746 1.787 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.710 7.414 -0.206 0.00 0.00 H+0 HETATM 121 H UNK 0 -4.077 1.234 -2.524 0.00 0.00 H+0 HETATM 122 H UNK 0 -6.124 2.574 -1.077 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.865 4.395 -2.936 0.00 0.00 H+0 HETATM 124 H UNK 0 -6.227 3.154 -4.123 0.00 0.00 H+0 HETATM 125 H UNK 0 -8.824 4.404 -4.718 0.00 0.00 H+0 HETATM 126 H UNK 0 -8.670 5.514 -3.334 0.00 0.00 H+0 HETATM 127 H UNK 0 -8.039 -0.263 -1.819 0.00 0.00 H+0 HETATM 128 H UNK 0 -5.073 -0.711 -1.241 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.974 0.339 0.701 0.00 0.00 H+0 HETATM 130 H UNK 0 -5.672 -1.367 1.015 0.00 0.00 H+0 HETATM 131 H UNK 0 -8.459 -0.124 0.596 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.651 -0.584 2.087 0.00 0.00 H+0 HETATM 133 H UNK 0 -10.149 -2.585 0.008 0.00 0.00 H+0 HETATM 134 H UNK 0 -10.319 -2.417 1.779 0.00 0.00 H+0 HETATM 135 H UNK 0 -4.854 -4.289 -3.323 0.00 0.00 H+0 HETATM 136 H UNK 0 -6.628 -4.409 -3.254 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.269 -6.471 -2.570 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.679 -5.952 -1.479 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.734 -5.720 -1.120 0.00 0.00 H+0 HETATM 140 H UNK 0 -5.070 -5.802 0.137 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.022 -3.608 0.421 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.818 -2.308 0.220 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.035 -4.897 0.976 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.398 -5.396 -0.836 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.168 -4.452 0.007 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.599 -6.615 3.012 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.197 -6.867 2.197 0.00 0.00 H+0 HETATM 148 H UNK 0 0.063 -4.262 3.528 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.132 -1.717 1.866 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.047 -1.681 4.353 0.00 0.00 H+0 HETATM 151 H UNK 0 1.492 -1.027 3.587 0.00 0.00 H+0 HETATM 152 H UNK 0 2.419 -2.505 4.712 0.00 0.00 H+0 HETATM 153 H UNK 0 2.209 -3.319 -0.318 0.00 0.00 H+0 CONECT 1 2 77 78 79 CONECT 2 1 3 4 80 CONECT 3 2 81 82 83 CONECT 4 2 5 84 85 CONECT 5 4 6 86 87 CONECT 6 5 7 88 89 CONECT 7 6 8 90 91 CONECT 8 7 9 92 93 CONECT 9 8 10 94 95 CONECT 10 9 11 96 97 CONECT 11 10 12 98 99 CONECT 12 11 13 100 101 CONECT 13 12 14 102 103 CONECT 14 13 15 76 104 CONECT 15 14 16 105 106 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 107 CONECT 19 18 20 24 108 CONECT 20 19 21 109 110 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 111 CONECT 24 19 25 26 CONECT 25 24 CONECT 26 24 27 112 CONECT 27 26 28 36 113 CONECT 28 27 29 114 115 CONECT 29 28 30 35 CONECT 30 29 31 116 CONECT 31 30 32 117 CONECT 32 31 33 34 CONECT 33 32 118 CONECT 34 32 35 119 CONECT 35 34 29 120 CONECT 36 27 37 38 CONECT 37 36 CONECT 38 36 39 121 CONECT 39 38 40 44 122 CONECT 40 39 41 123 124 CONECT 41 40 42 43 CONECT 42 41 125 126 CONECT 43 41 CONECT 44 39 45 46 CONECT 45 44 CONECT 46 44 47 127 CONECT 47 46 48 53 128 CONECT 48 47 49 129 130 CONECT 49 48 50 131 132 CONECT 50 49 51 52 CONECT 51 50 133 134 CONECT 52 50 CONECT 53 47 54 55 CONECT 54 53 CONECT 55 53 56 59 CONECT 56 55 57 135 136 CONECT 57 56 58 137 138 CONECT 58 57 59 139 140 CONECT 59 58 60 55 141 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 142 CONECT 63 62 64 68 143 CONECT 64 63 65 144 145 CONECT 65 64 66 67 CONECT 66 65 146 147 CONECT 67 65 CONECT 68 63 69 70 CONECT 69 68 CONECT 70 68 71 148 CONECT 71 70 72 74 149 CONECT 72 71 73 150 151 CONECT 73 72 152 CONECT 74 71 75 76 CONECT 75 74 CONECT 76 74 14 153 CONECT 77 1 CONECT 78 1 CONECT 79 1 CONECT 80 2 CONECT 81 3 CONECT 82 3 CONECT 83 3 CONECT 84 4 CONECT 85 4 CONECT 86 5 CONECT 87 5 CONECT 88 6 CONECT 89 6 CONECT 90 7 CONECT 91 7 CONECT 92 8 CONECT 93 8 CONECT 94 9 CONECT 95 9 CONECT 96 10 CONECT 97 10 CONECT 98 11 CONECT 99 11 CONECT 100 12 CONECT 101 12 CONECT 102 13 CONECT 103 13 CONECT 104 14 CONECT 105 15 CONECT 106 15 CONECT 107 18 CONECT 108 19 CONECT 109 20 CONECT 110 20 CONECT 111 23 CONECT 112 26 CONECT 113 27 CONECT 114 28 CONECT 115 28 CONECT 116 30 CONECT 117 31 CONECT 118 33 CONECT 119 34 CONECT 120 35 CONECT 121 38 CONECT 122 39 CONECT 123 40 CONECT 124 40 CONECT 125 42 CONECT 126 42 CONECT 127 46 CONECT 128 47 CONECT 129 48 CONECT 130 48 CONECT 131 49 CONECT 132 49 CONECT 133 51 CONECT 134 51 CONECT 135 56 CONECT 136 56 CONECT 137 57 CONECT 138 57 CONECT 139 58 CONECT 140 58 CONECT 141 59 CONECT 142 62 CONECT 143 63 CONECT 144 64 CONECT 145 64 CONECT 146 66 CONECT 147 66 CONECT 148 70 CONECT 149 71 CONECT 150 72 CONECT 151 72 CONECT 152 73 CONECT 153 76 MASTER 0 0 0 0 0 0 0 0 153 0 310 0 END SMILES for NP0022438 (Iturin C3)[H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0022438 (Iturin C3)InChI=1S/C50H77N11O15/c1-28(2)12-9-7-5-3-4-6-8-10-13-30-23-42(67)55-36(26-43(68)69)47(73)57-33(22-29-15-17-31(63)18-16-29)44(70)58-34(24-40(52)65)45(71)56-32(19-20-39(51)64)50(76)61-21-11-14-38(61)49(75)59-35(25-41(53)66)46(72)60-37(27-62)48(74)54-30/h15-18,28,30,32-38,62-63H,3-14,19-27H2,1-2H3,(H2,51,64)(H2,52,65)(H2,53,66)(H,54,74)(H,55,67)(H,56,71)(H,57,73)(H,58,70)(H,59,75)(H,60,72)(H,68,69)/t30-,32+,33+,34+,35+,36+,37+,38+/m1/s1 3D Structure for NP0022438 (Iturin C3) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C50H77N11O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1072.2280 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1071.56006 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(3S,6S,9R,13S,16S,19S,22S,27aS)-22-(2-carbamoylethyl)-3,19-bis(carbamoylmethyl)-6-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-9-(11-methyldodecyl)-1,4,7,11,14,17,20,23-octaoxo-hexacosahydro-1H-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-13-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(3S,6S,9R,13S,16S,19S,22S,27aS)-22-(2-carbamoylethyl)-3,19-bis(carbamoylmethyl)-6-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-9-(11-methyldodecyl)-1,4,7,11,14,17,20,23-octaoxo-octadecahydro-2H-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-13-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)CCCCCCCCCCC1CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C50H77N11O15/c1-28(2)12-9-7-5-3-4-6-8-10-13-30-23-42(67)55-36(26-43(68)69)47(73)57-33(22-29-15-17-31(63)18-16-29)44(70)58-34(24-40(52)65)45(71)56-32(19-20-39(51)64)50(76)61-21-11-14-38(61)49(75)59-35(25-41(53)66)46(72)60-37(27-62)48(74)54-30/h15-18,28,30,32-38,62-63H,3-14,19-27H2,1-2H3,(H2,51,64)(H2,52,65)(H2,53,66)(H,54,74)(H,55,67)(H,56,71)(H,57,73)(H,58,70)(H,59,75)(H,60,72)(H,68,69)/t30?,32-,33-,34-,35-,36-,37-,38-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QUXLPJFBZHRAAF-NDXBOBJVSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species Where Detected |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA006544 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78436161 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139584954 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
