Showing NP-Card for Iturin C3 (NP0022438)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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. 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. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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
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6 7 1 0 0 0 0
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8 9 1 0 0 0 0
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10 11 1 0 0 0 0
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12 13 1 0 0 0 0
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49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 2 0 0 0 0
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53 54 2 0 0 0 0
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63 64 1 0 0 0 0
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68 69 2 0 0 0 0
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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
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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
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20109 1 0
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23111 1 0
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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
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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
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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
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2.3544 -3.8031 2.2768 O 0 0 0 0 0 0 0 0 0 0 0 0
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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
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11.5511 1.2437 -1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.9614 1.3244 -0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
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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
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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
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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
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-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
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-6.5548 -2.2520 -1.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
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-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
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-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
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-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
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-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
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0.0629 -4.2621 3.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
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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
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8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
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59 55 1 0
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27113 1 1
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31117 1 0
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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 |
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| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Species Where Detected |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
