Showing NP-Card for pseudophomin A (NP0030690)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 21:58:38 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:58:49 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0030690 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | pseudophomin A | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | pseudophomin A is found in Pseudomonas fluorescens and Pseudomonas fluorescens strain BRG100. It was first documented in 2002 (PMID: 11983987). Based on a literature review very few articles have been published on Pseudophomin A (PMID: 12591264). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0030690 (pseudophomin A)
Mrv1652306192123583D
177177 0 0 0 0 999 V2000
4.4674 -5.9874 3.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2192 -5.2415 4.2523 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4307 -5.1052 5.5580 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0913 -4.3673 5.4506 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2345 -2.9353 4.9328 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9348 -2.1248 4.9822 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8106 -2.7204 4.1254 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4219 -1.8085 4.0354 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0936 -0.6214 3.2957 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5664 -2.5186 3.3081 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8945 -1.8560 3.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8259 -2.4540 4.1340 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9673 -0.5466 3.2109 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1490 0.2864 3.4218 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0529 0.9839 4.7868 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3343 1.7143 5.2283 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0413 2.5858 6.4528 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4636 0.7369 5.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1251 1.3169 2.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0838 1.8650 1.9093 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3177 1.5606 1.6504 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4575 2.5257 0.5565 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9120 2.9984 0.3748 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5026 3.7096 1.5952 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0076 2.7456 2.6422 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8369 1.5354 2.6155 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6511 3.3631 3.6555 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9225 1.9276 -0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5674 1.9412 -1.8205 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6250 1.4650 -0.7168 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9542 0.8604 -1.8622 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0004 1.8689 -2.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0028 2.0197 -3.7562 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0516 2.5655 -1.8444 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3786 2.3316 -0.5524 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0866 3.6709 0.1812 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7469 4.6463 -0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6148 3.5197 1.5494 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2191 2.8186 2.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9085 1.5367 -0.9029 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4905 1.6779 -1.9775 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3469 0.6676 0.0602 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5444 -0.1809 -0.1009 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4155 -1.3466 0.9014 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3474 -2.5620 0.7457 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8122 -2.2379 1.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1670 -3.2777 -0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7459 0.7346 0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8954 1.1928 1.3672 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6040 1.1444 -0.7486 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6827 0.7717 -2.1703 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5882 -0.4573 -2.3868 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8237 -0.3601 -1.6666 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3519 1.9108 -2.9519 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4381 2.3663 -2.5715 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8010 2.4295 -4.0806 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5104 2.1769 -4.7299 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9346 3.5020 -5.2817 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2657 4.4114 -4.2323 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2687 5.0359 -3.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4860 5.5247 -4.9395 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7045 1.2388 -5.9396 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6859 1.3581 -6.6810 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7618 0.3169 -6.2925 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6076 -0.2615 -5.5697 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5818 0.7417 -5.0350 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7096 0.4850 -5.5934 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1299 -1.2413 -4.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3039 -1.2200 -4.1146 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3298 -2.1882 -3.9380 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1299 -2.3493 -3.9655 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5271 -3.8357 -4.1192 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0516 -4.0112 -4.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0868 -4.5018 -5.3716 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3700 -3.9253 -6.7047 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6060 -1.8111 -2.6059 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0560 -2.0615 -1.5387 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7146 -1.0347 -2.7401 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2439 -0.4639 -1.5202 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2133 -1.4798 -0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1470 -6.9743 3.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5843 -5.4334 2.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1141 -6.1291 2.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5177 -4.2548 3.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1485 -5.7829 4.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0624 -4.5895 6.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2419 -6.1066 5.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4131 -4.9390 4.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6320 -4.3450 6.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9889 -2.4097 5.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6018 -2.9456 3.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5944 -2.0390 6.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1716 -1.1105 4.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5097 -3.6831 4.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1931 -2.9139 3.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7402 -1.5017 5.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5516 -0.1240 3.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4155 -2.5074 2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6470 -3.5619 3.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1230 -0.1070 2.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0362 -0.3483 3.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2235 1.7043 4.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7814 0.2482 5.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6675 2.3795 4.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9386 3.1295 6.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6968 1.9813 7.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2666 3.3262 6.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7447 0.1346 4.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3588 1.2772 5.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1724 0.0524 6.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1535 1.0529 1.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8237 3.3917 0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5484 2.1517 0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9398 3.7047 -0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3616 4.3039 1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7645 4.3785 2.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7269 4.3315 3.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1134 1.6314 0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7128 0.6437 -2.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5185 3.1387 -2.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0138 1.6956 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0553 4.1600 0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8914 5.5934 -0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2552 4.8918 -1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7373 4.2353 -0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8581 4.5169 1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5733 3.0027 1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4869 1.8056 2.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3426 2.7484 3.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1360 3.3797 2.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9052 0.6555 0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5706 -0.5424 -1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3856 -1.7278 0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5259 -0.9608 1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0442 -3.2798 1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2401 -1.5920 0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4090 -3.1561 1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9276 -1.7404 1.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4308 -2.6430 -1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1276 -3.5965 -0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7943 -4.1744 -0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3493 1.7459 -0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6841 0.5781 -2.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0929 -1.3624 -2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8296 -0.5976 -3.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2197 0.5062 -1.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4275 3.0628 -4.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8283 1.7242 -4.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1938 3.2735 -6.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7246 4.0642 -5.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5443 3.8194 -3.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 5.5114 -3.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9709 6.1620 -4.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3225 1.1248 -5.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1349 -4.3878 -3.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4671 -3.7556 -3.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5388 -3.3743 -4.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1807 -4.4464 -5.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1587 -5.5714 -5.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1246 -2.8644 -6.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1292 -4.4497 -7.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4361 -0.2787 -0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6321 -1.1244 0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7079 -2.4323 -0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0357 -1.6957 -1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
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57 56 1 0 0 0 0
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66161 1 0 0 0 0
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72165 1 1 0 0 0
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M END
3D MOL for NP0030690 (pseudophomin A)
RDKit 3D
177177 0 0 0 0 0 0 0 0999 V2000
4.4674 -5.9874 3.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2192 -5.2415 4.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4307 -5.1052 5.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0913 -4.3673 5.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2345 -2.9353 4.9328 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9348 -2.1248 4.9822 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8106 -2.7204 4.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4219 -1.8085 4.0354 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0936 -0.6214 3.2957 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5664 -2.5186 3.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8945 -1.8560 3.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8259 -2.4540 4.1340 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9673 -0.5466 3.2109 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1490 0.2864 3.4218 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0529 0.9839 4.7868 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3343 1.7143 5.2283 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0413 2.5858 6.4528 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4636 0.7369 5.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1251 1.3169 2.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0838 1.8650 1.9093 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3177 1.5606 1.6504 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4575 2.5257 0.5565 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9120 2.9984 0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5026 3.7096 1.5952 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0076 2.7456 2.6422 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8369 1.5354 2.6155 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6511 3.3631 3.6555 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9225 1.9276 -0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5674 1.9412 -1.8205 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6250 1.4650 -0.7168 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9542 0.8604 -1.8622 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0004 1.8689 -2.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.3474 -2.5620 0.7457 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8122 -2.2379 1.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1670 -3.2777 -0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.6040 1.1444 -0.7486 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6827 0.7717 -2.1703 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5882 -0.4573 -2.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8237 -0.3601 -1.6666 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3519 1.9108 -2.9519 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4381 2.3663 -2.5715 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8010 2.4295 -4.0806 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5104 2.1769 -4.7299 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9346 3.5020 -5.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2657 4.4114 -4.2323 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2687 5.0359 -3.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4860 5.5247 -4.9395 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7045 1.2388 -5.9396 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6859 1.3581 -6.6810 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7618 0.3169 -6.2925 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6076 -0.2615 -5.5697 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.7373 4.2353 -0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8581 4.5169 1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5733 3.0027 1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3426 2.7484 3.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.9276 -1.7404 1.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4308 -2.6430 -1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1276 -3.5965 -0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7943 -4.1744 -0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3493 1.7459 -0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6841 0.5781 -2.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0929 -1.3624 -2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8296 -0.5976 -3.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2197 0.5062 -1.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4275 3.0628 -4.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8283 1.7242 -4.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1938 3.2735 -6.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5443 3.8194 -3.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 5.5114 -3.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6800 4.2873 -2.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.1509 6.1581 -5.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0357 -1.6957 -1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
78 79 1 0
65 68 1 0
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50 48 1 0
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43 44 1 0
66 67 1 0
36 37 1 0
68 70 1 0
79 80 1 0
32 31 1 0
71 72 1 0
32 33 2 0
57 56 1 0
72 73 1 0
68 69 2 0
14 13 1 0
72 74 1 0
13 11 1 0
57 62 1 0
11 10 1 0
74 75 1 0
10 8 1 0
57 58 1 0
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5 4 1 0
62 63 2 0
11 12 2 0
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64 65 1 0
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31 30 1 0
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18108 1 0
18109 1 0
18110 1 0
34120 1 0
42131 1 0
M END
3D SDF for NP0030690 (pseudophomin A)
Mrv1652306192123583D
177177 0 0 0 0 999 V2000
4.4674 -5.9874 3.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2192 -5.2415 4.2523 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4307 -5.1052 5.5580 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0913 -4.3673 5.4506 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2345 -2.9353 4.9328 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9348 -2.1248 4.9822 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8106 -2.7204 4.1254 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4219 -1.8085 4.0354 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0936 -0.6214 3.2957 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5664 -2.5186 3.3081 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8945 -1.8560 3.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8259 -2.4540 4.1340 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9673 -0.5466 3.2109 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1490 0.2864 3.4218 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0529 0.9839 4.7868 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3343 1.7143 5.2283 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0413 2.5858 6.4528 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4636 0.7369 5.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1251 1.3169 2.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0838 1.8650 1.9093 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3177 1.5606 1.6504 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4575 2.5257 0.5565 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9120 2.9984 0.3748 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5026 3.7096 1.5952 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0076 2.7456 2.6422 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8369 1.5354 2.6155 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6511 3.3631 3.6555 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9225 1.9276 -0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5674 1.9412 -1.8205 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6250 1.4650 -0.7168 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9542 0.8604 -1.8622 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0004 1.8689 -2.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0028 2.0197 -3.7562 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0516 2.5655 -1.8444 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3786 2.3316 -0.5524 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0866 3.6709 0.1812 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7469 4.6463 -0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6148 3.5197 1.5494 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2191 2.8186 2.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9085 1.5367 -0.9029 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4905 1.6779 -1.9775 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3469 0.6676 0.0602 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5444 -0.1809 -0.1009 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4155 -1.3466 0.9014 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3474 -2.5620 0.7457 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8122 -2.2379 1.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1670 -3.2777 -0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7459 0.7346 0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8954 1.1928 1.3672 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6040 1.1444 -0.7486 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6827 0.7717 -2.1703 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5882 -0.4573 -2.3868 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8237 -0.3601 -1.6666 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3519 1.9108 -2.9519 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4381 2.3663 -2.5715 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8010 2.4295 -4.0806 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5104 2.1769 -4.7299 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9346 3.5020 -5.2817 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2657 4.4114 -4.2323 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2687 5.0359 -3.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4860 5.5247 -4.9395 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7045 1.2388 -5.9396 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6859 1.3581 -6.6810 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7618 0.3169 -6.2925 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6076 -0.2615 -5.5697 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5818 0.7417 -5.0350 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7096 0.4850 -5.5934 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1299 -1.2413 -4.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3039 -1.2200 -4.1146 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3298 -2.1882 -3.9380 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1299 -2.3493 -3.9655 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5271 -3.8357 -4.1192 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0516 -4.0112 -4.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0868 -4.5018 -5.3716 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3700 -3.9253 -6.7047 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6060 -1.8111 -2.6059 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0560 -2.0615 -1.5387 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7146 -1.0347 -2.7401 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2439 -0.4639 -1.5202 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2133 -1.4798 -0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1470 -6.9743 3.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5843 -5.4334 2.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1141 -6.1291 2.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5177 -4.2548 3.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1485 -5.7829 4.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0624 -4.5895 6.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2419 -6.1066 5.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4131 -4.9390 4.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6320 -4.3450 6.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9889 -2.4097 5.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6018 -2.9456 3.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5944 -2.0390 6.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1716 -1.1105 4.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5097 -3.6831 4.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1931 -2.9139 3.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7402 -1.5017 5.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5516 -0.1240 3.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4155 -2.5074 2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6470 -3.5619 3.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1230 -0.1070 2.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0362 -0.3483 3.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2235 1.7043 4.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7814 0.2482 5.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6675 2.3795 4.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9386 3.1295 6.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6968 1.9813 7.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2666 3.3262 6.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7447 0.1346 4.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3588 1.2772 5.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1724 0.0524 6.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1535 1.0529 1.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8237 3.3917 0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5484 2.1517 0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9398 3.7047 -0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3616 4.3039 1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7645 4.3785 2.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7269 4.3315 3.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1134 1.6314 0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5185 3.1387 -2.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0138 1.6956 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0553 4.1600 0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8914 5.5934 -0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2552 4.8918 -1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7373 4.2353 -0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8581 4.5169 1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5733 3.0027 1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4869 1.8056 2.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3426 2.7484 3.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1360 3.3797 2.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9052 0.6555 0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5706 -0.5424 -1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3856 -1.7278 0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5259 -0.9608 1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0442 -3.2798 1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2401 -1.5920 0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4090 -3.1561 1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9276 -1.7404 1.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4308 -2.6430 -1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1276 -3.5965 -0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7943 -4.1744 -0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3493 1.7459 -0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6841 0.5781 -2.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0929 -1.3624 -2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8296 -0.5976 -3.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2197 0.5062 -1.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4275 3.0628 -4.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8283 1.7242 -4.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1938 3.2735 -6.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7246 4.0642 -5.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5443 3.8194 -3.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 5.5114 -3.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6800 4.2873 -2.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7900 5.8016 -2.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1509 6.1581 -5.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9709 6.1620 -4.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7259 5.1048 -5.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0464 -0.1849 -7.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1220 -0.8897 -6.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4855 0.6692 -3.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8214 1.7677 -5.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3225 1.1248 -5.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8190 -2.7432 -3.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5511 -1.7495 -4.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1349 -4.3878 -3.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4671 -3.7556 -3.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3271 -5.0512 -4.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1807 -4.4464 -5.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1587 -5.5714 -5.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4480 -4.0446 -6.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1246 -2.8644 -6.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1292 -4.4497 -7.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4361 -0.2787 -0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6321 -1.1244 0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7079 -2.4323 -0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0357 -1.6957 -1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
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32 31 1 0 0 0 0
71 72 1 0 0 0 0
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57 56 1 0 0 0 0
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68 69 2 0 0 0 0
14 13 1 0 0 0 0
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51 52 1 0 0 0 0
3 2 1 0 0 0 0
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2 1 1 0 0 0 0
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48 49 2 0 0 0 0
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51 50 1 0 0 0 0
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71 76 1 0 0 0 0
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35 36 1 0 0 0 0
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76 78 1 0 0 0 0
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28 30 1 0 0 0 0
36 38 1 0 0 0 0
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50142 1 0 0 0 0
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61155 1 0 0 0 0
61156 1 0 0 0 0
61157 1 0 0 0 0
71164 1 6 0 0 0
79174 1 1 0 0 0
66160 1 0 0 0 0
66161 1 0 0 0 0
67162 1 0 0 0 0
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73167 1 0 0 0 0
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74169 1 0 0 0 0
74170 1 0 0 0 0
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75172 1 0 0 0 0
75173 1 0 0 0 0
31119 1 6 0 0 0
52144 1 0 0 0 0
52145 1 0 0 0 0
53146 1 0 0 0 0
43132 1 6 0 0 0
35121 1 1 0 0 0
36122 1 1 0 0 0
38126 1 0 0 0 0
38127 1 0 0 0 0
39128 1 0 0 0 0
39129 1 0 0 0 0
39130 1 0 0 0 0
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45135 1 1 0 0 0
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46138 1 0 0 0 0
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37123 1 0 0 0 0
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80175 1 0 0 0 0
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30118 1 0 0 0 0
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17107 1 0 0 0 0
18108 1 0 0 0 0
18109 1 0 0 0 0
18110 1 0 0 0 0
34120 1 0 0 0 0
42131 1 0 0 0 0
M END
> <DATABASE_ID>
NP0030690
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C55H97N9O16/c1-13-16-17-18-19-20-35(67)26-42(68)56-37(23-29(4)5)48(72)57-36(21-22-43(69)70)47(71)64-46-34(12)80-55(79)45(33(11)15-3)63-52(76)41(28-66)61-49(73)38(24-30(6)7)58-51(75)40(27-65)60-50(74)39(25-31(8)9)59-53(77)44(32(10)14-2)62-54(46)78/h29-41,44-46,65-67H,13-28H2,1-12H3,(H,56,68)(H,57,72)(H,58,75)(H,59,77)(H,60,74)(H,61,73)(H,62,78)(H,63,76)(H,64,71)(H,69,70)/t32-,33+,34-,35-,36-,37+,38+,39-,40-,41-,44-,45+,46-/m1/s1
> <INCHI_KEY>
JAYJEXYYCNLGOQ-VXORCIQGSA-N
> <FORMULA>
C55H97N9O16
> <MOLECULAR_WEIGHT>
1140.428
> <EXACT_MASS>
1139.705328079
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
177
> <JCHEM_AVERAGE_POLARIZABILITY>
121.39462853877122
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4R)-4-{[(3S,6R,9S,12R,15R,18R,21R,22R)-18-[(2R)-butan-2-yl]-3-[(2S)-butan-2-yl]-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-21-yl]carbamoyl}-4-[(2S)-2-[(3R)-3-hydroxydecanamido]-4-methylpentanamido]butanoic acid
> <ALOGPS_LOGP>
1.72
> <JCHEM_LOGP>
1.5433125306666695
> <ALOGPS_LOGS>
-4.42
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.232609163433407
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9006051268388053
> <JCHEM_POLAR_SURFACE_AREA>
386.18999999999994
> <JCHEM_REFRACTIVITY>
291.2318000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
28
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.32e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-{[(3S,6R,9S,12R,15R,18R,21R,22R)-18-[(2R)-butan-2-yl]-3-[(2S)-butan-2-yl]-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-21-yl]carbamoyl}-4-[(2S)-2-[(3R)-3-hydroxydecanamido]-4-methylpentanamido]butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0030690 (pseudophomin A)
RDKit 3D
177177 0 0 0 0 0 0 0 0999 V2000
4.4674 -5.9874 3.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2192 -5.2415 4.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4307 -5.1052 5.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0913 -4.3673 5.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2345 -2.9353 4.9328 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9348 -2.1248 4.9822 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8106 -2.7204 4.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4219 -1.8085 4.0354 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0936 -0.6214 3.2957 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5664 -2.5186 3.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8945 -1.8560 3.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8259 -2.4540 4.1340 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9673 -0.5466 3.2109 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1490 0.2864 3.4218 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0529 0.9839 4.7868 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3343 1.7143 5.2283 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0413 2.5858 6.4528 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4636 0.7369 5.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1251 1.3169 2.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0838 1.8650 1.9093 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3177 1.5606 1.6504 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4575 2.5257 0.5565 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9120 2.9984 0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5026 3.7096 1.5952 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0076 2.7456 2.6422 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8369 1.5354 2.6155 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6511 3.3631 3.6555 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9225 1.9276 -0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5674 1.9412 -1.8205 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6250 1.4650 -0.7168 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9542 0.8604 -1.8622 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0004 1.8689 -2.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0028 2.0197 -3.7562 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0516 2.5655 -1.8444 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3786 2.3316 -0.5524 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0866 3.6709 0.1812 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7469 4.6463 -0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6148 3.5197 1.5494 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2191 2.8186 2.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9085 1.5367 -0.9029 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4905 1.6779 -1.9775 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3469 0.6676 0.0602 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5444 -0.1809 -0.1009 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4155 -1.3466 0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3474 -2.5620 0.7457 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8122 -2.2379 1.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1670 -3.2777 -0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7459 0.7346 0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8954 1.1928 1.3672 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6040 1.1444 -0.7486 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6827 0.7717 -2.1703 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5882 -0.4573 -2.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8237 -0.3601 -1.6666 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3519 1.9108 -2.9519 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4381 2.3663 -2.5715 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8010 2.4295 -4.0806 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5104 2.1769 -4.7299 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9346 3.5020 -5.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2657 4.4114 -4.2323 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2687 5.0359 -3.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4860 5.5247 -4.9395 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7045 1.2388 -5.9396 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6859 1.3581 -6.6810 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7618 0.3169 -6.2925 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6076 -0.2615 -5.5697 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5818 0.7417 -5.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7096 0.4850 -5.5934 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1299 -1.2413 -4.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3039 -1.2200 -4.1146 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3298 -2.1882 -3.9380 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1299 -2.3493 -3.9655 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5271 -3.8357 -4.1192 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0516 -4.0112 -4.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0868 -4.5018 -5.3716 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3700 -3.9253 -6.7047 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6060 -1.8111 -2.6059 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0560 -2.0615 -1.5387 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7146 -1.0347 -2.7401 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2439 -0.4639 -1.5202 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2133 -1.4798 -0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1470 -6.9743 3.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5843 -5.4334 2.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1141 -6.1291 2.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5177 -4.2548 3.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1485 -5.7829 4.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0624 -4.5895 6.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2419 -6.1066 5.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4131 -4.9390 4.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6320 -4.3450 6.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9889 -2.4097 5.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6018 -2.9456 3.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5944 -2.0390 6.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1716 -1.1105 4.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5097 -3.6831 4.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1931 -2.9139 3.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0030690 (pseudophomin A)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 4.467 -5.987 3.161 0.00 0.00 C+0 HETATM 2 C UNK 0 5.219 -5.242 4.252 0.00 0.00 C+0 HETATM 3 C UNK 0 4.431 -5.105 5.558 0.00 0.00 C+0 HETATM 4 C UNK 0 3.091 -4.367 5.451 0.00 0.00 C+0 HETATM 5 C UNK 0 3.235 -2.935 4.933 0.00 0.00 C+0 HETATM 6 C UNK 0 1.935 -2.125 4.982 0.00 0.00 C+0 HETATM 7 C UNK 0 0.811 -2.720 4.125 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.422 -1.809 4.035 0.00 0.00 C+0 HETATM 9 O UNK 0 -0.094 -0.621 3.296 0.00 0.00 O+0 HETATM 10 C UNK 0 -1.566 -2.519 3.308 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.894 -1.856 3.607 0.00 0.00 C+0 HETATM 12 O UNK 0 -3.826 -2.454 4.134 0.00 0.00 O+0 HETATM 13 N UNK 0 -2.967 -0.547 3.211 0.00 0.00 N+0 HETATM 14 C UNK 0 -4.149 0.286 3.422 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.053 0.984 4.787 0.00 0.00 C+0 HETATM 16 C UNK 0 -5.334 1.714 5.228 0.00 0.00 C+0 HETATM 17 C UNK 0 -5.041 2.586 6.453 0.00 0.00 C+0 HETATM 18 C UNK 0 -6.464 0.737 5.559 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.125 1.317 2.281 0.00 0.00 C+0 HETATM 20 O UNK 0 -3.084 1.865 1.909 0.00 0.00 O+0 HETATM 21 N UNK 0 -5.318 1.561 1.650 0.00 0.00 N+0 HETATM 22 C UNK 0 -5.457 2.526 0.557 0.00 0.00 C+0 HETATM 23 C UNK 0 -6.912 2.998 0.375 0.00 0.00 C+0 HETATM 24 C UNK 0 -7.503 3.710 1.595 0.00 0.00 C+0 HETATM 25 C UNK 0 -8.008 2.746 2.642 0.00 0.00 C+0 HETATM 26 O UNK 0 -7.837 1.535 2.615 0.00 0.00 O+0 HETATM 27 O UNK 0 -8.651 3.363 3.656 0.00 0.00 O+0 HETATM 28 C UNK 0 -4.923 1.928 -0.776 0.00 0.00 C+0 HETATM 29 O UNK 0 -5.567 1.941 -1.821 0.00 0.00 O+0 HETATM 30 N UNK 0 -3.625 1.465 -0.717 0.00 0.00 N+0 HETATM 31 C UNK 0 -2.954 0.860 -1.862 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.000 1.869 -2.527 0.00 0.00 C+0 HETATM 33 O UNK 0 -2.003 2.020 -3.756 0.00 0.00 O+0 HETATM 34 N UNK 0 -1.052 2.566 -1.844 0.00 0.00 N+0 HETATM 35 C UNK 0 -0.379 2.332 -0.552 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.087 3.671 0.181 0.00 0.00 C+0 HETATM 37 C UNK 0 0.747 4.646 -0.665 0.00 0.00 C+0 HETATM 38 C UNK 0 0.615 3.520 1.549 0.00 0.00 C+0 HETATM 39 C UNK 0 -0.219 2.819 2.606 0.00 0.00 C+0 HETATM 40 C UNK 0 0.909 1.537 -0.903 0.00 0.00 C+0 HETATM 41 O UNK 0 1.490 1.678 -1.978 0.00 0.00 O+0 HETATM 42 N UNK 0 1.347 0.668 0.060 0.00 0.00 N+0 HETATM 43 C UNK 0 2.544 -0.181 -0.101 0.00 0.00 C+0 HETATM 44 C UNK 0 2.416 -1.347 0.901 0.00 0.00 C+0 HETATM 45 C UNK 0 3.347 -2.562 0.746 0.00 0.00 C+0 HETATM 46 C UNK 0 4.812 -2.238 1.019 0.00 0.00 C+0 HETATM 47 C UNK 0 3.167 -3.278 -0.590 0.00 0.00 C+0 HETATM 48 C UNK 0 3.746 0.735 0.229 0.00 0.00 C+0 HETATM 49 O UNK 0 3.895 1.193 1.367 0.00 0.00 O+0 HETATM 50 N UNK 0 4.604 1.144 -0.749 0.00 0.00 N+0 HETATM 51 C UNK 0 4.683 0.772 -2.170 0.00 0.00 C+0 HETATM 52 C UNK 0 5.588 -0.457 -2.387 0.00 0.00 C+0 HETATM 53 O UNK 0 6.824 -0.360 -1.667 0.00 0.00 O+0 HETATM 54 C UNK 0 5.352 1.911 -2.952 0.00 0.00 C+0 HETATM 55 O UNK 0 6.438 2.366 -2.571 0.00 0.00 O+0 HETATM 56 N UNK 0 4.801 2.430 -4.081 0.00 0.00 N+0 HETATM 57 C UNK 0 3.510 2.177 -4.730 0.00 0.00 C+0 HETATM 58 C UNK 0 2.935 3.502 -5.282 0.00 0.00 C+0 HETATM 59 C UNK 0 2.266 4.411 -4.232 0.00 0.00 C+0 HETATM 60 C UNK 0 3.269 5.036 -3.263 0.00 0.00 C+0 HETATM 61 C UNK 0 1.486 5.525 -4.939 0.00 0.00 C+0 HETATM 62 C UNK 0 3.704 1.239 -5.940 0.00 0.00 C+0 HETATM 63 O UNK 0 4.686 1.358 -6.681 0.00 0.00 O+0 HETATM 64 N UNK 0 2.762 0.317 -6.293 0.00 0.00 N+0 HETATM 65 C UNK 0 1.608 -0.262 -5.570 0.00 0.00 C+0 HETATM 66 C UNK 0 0.582 0.742 -5.035 0.00 0.00 C+0 HETATM 67 O UNK 0 -0.710 0.485 -5.593 0.00 0.00 O+0 HETATM 68 C UNK 0 2.130 -1.241 -4.496 0.00 0.00 C+0 HETATM 69 O UNK 0 3.304 -1.220 -4.115 0.00 0.00 O+0 HETATM 70 N UNK 0 1.330 -2.188 -3.938 0.00 0.00 N+0 HETATM 71 C UNK 0 -0.130 -2.349 -3.966 0.00 0.00 C+0 HETATM 72 C UNK 0 -0.527 -3.836 -4.119 0.00 0.00 C+0 HETATM 73 C UNK 0 -2.052 -4.011 -4.104 0.00 0.00 C+0 HETATM 74 C UNK 0 0.087 -4.502 -5.372 0.00 0.00 C+0 HETATM 75 C UNK 0 -0.370 -3.925 -6.705 0.00 0.00 C+0 HETATM 76 C UNK 0 -0.606 -1.811 -2.606 0.00 0.00 C+0 HETATM 77 O UNK 0 -0.056 -2.062 -1.539 0.00 0.00 O+0 HETATM 78 O UNK 0 -1.715 -1.035 -2.740 0.00 0.00 O+0 HETATM 79 C UNK 0 -2.244 -0.464 -1.520 0.00 0.00 C+0 HETATM 80 C UNK 0 -3.213 -1.480 -0.911 0.00 0.00 C+0 HETATM 81 H UNK 0 4.147 -6.974 3.510 0.00 0.00 H+0 HETATM 82 H UNK 0 3.584 -5.433 2.830 0.00 0.00 H+0 HETATM 83 H UNK 0 5.114 -6.129 2.289 0.00 0.00 H+0 HETATM 84 H UNK 0 5.518 -4.255 3.882 0.00 0.00 H+0 HETATM 85 H UNK 0 6.149 -5.783 4.467 0.00 0.00 H+0 HETATM 86 H UNK 0 5.062 -4.590 6.292 0.00 0.00 H+0 HETATM 87 H UNK 0 4.242 -6.107 5.965 0.00 0.00 H+0 HETATM 88 H UNK 0 2.413 -4.939 4.809 0.00 0.00 H+0 HETATM 89 H UNK 0 2.632 -4.345 6.447 0.00 0.00 H+0 HETATM 90 H UNK 0 3.989 -2.410 5.531 0.00 0.00 H+0 HETATM 91 H UNK 0 3.602 -2.946 3.902 0.00 0.00 H+0 HETATM 92 H UNK 0 1.594 -2.039 6.021 0.00 0.00 H+0 HETATM 93 H UNK 0 2.172 -1.111 4.643 0.00 0.00 H+0 HETATM 94 H UNK 0 0.510 -3.683 4.554 0.00 0.00 H+0 HETATM 95 H UNK 0 1.193 -2.914 3.118 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.740 -1.502 5.039 0.00 0.00 H+0 HETATM 97 H UNK 0 0.552 -0.124 3.832 0.00 0.00 H+0 HETATM 98 H UNK 0 -1.416 -2.507 2.222 0.00 0.00 H+0 HETATM 99 H UNK 0 -1.647 -3.562 3.634 0.00 0.00 H+0 HETATM 100 H UNK 0 -2.123 -0.107 2.846 0.00 0.00 H+0 HETATM 101 H UNK 0 -5.036 -0.348 3.346 0.00 0.00 H+0 HETATM 102 H UNK 0 -3.224 1.704 4.757 0.00 0.00 H+0 HETATM 103 H UNK 0 -3.781 0.248 5.556 0.00 0.00 H+0 HETATM 104 H UNK 0 -5.668 2.380 4.425 0.00 0.00 H+0 HETATM 105 H UNK 0 -5.939 3.130 6.767 0.00 0.00 H+0 HETATM 106 H UNK 0 -4.697 1.981 7.299 0.00 0.00 H+0 HETATM 107 H UNK 0 -4.267 3.326 6.227 0.00 0.00 H+0 HETATM 108 H UNK 0 -6.745 0.135 4.691 0.00 0.00 H+0 HETATM 109 H UNK 0 -7.359 1.277 5.885 0.00 0.00 H+0 HETATM 110 H UNK 0 -6.172 0.052 6.363 0.00 0.00 H+0 HETATM 111 H UNK 0 -6.154 1.053 1.953 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.824 3.392 0.788 0.00 0.00 H+0 HETATM 113 H UNK 0 -7.548 2.152 0.086 0.00 0.00 H+0 HETATM 114 H UNK 0 -6.940 3.705 -0.466 0.00 0.00 H+0 HETATM 115 H UNK 0 -8.362 4.304 1.262 0.00 0.00 H+0 HETATM 116 H UNK 0 -6.765 4.378 2.050 0.00 0.00 H+0 HETATM 117 H UNK 0 -8.727 4.332 3.554 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.113 1.631 0.148 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.713 0.644 -2.627 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.519 3.139 -2.489 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.014 1.696 0.064 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.055 4.160 0.357 0.00 0.00 H+0 HETATM 123 H UNK 0 0.891 5.593 -0.133 0.00 0.00 H+0 HETATM 124 H UNK 0 0.255 4.892 -1.610 0.00 0.00 H+0 HETATM 125 H UNK 0 1.737 4.235 -0.880 0.00 0.00 H+0 HETATM 126 H UNK 0 0.858 4.517 1.939 0.00 0.00 H+0 HETATM 127 H UNK 0 1.573 3.003 1.435 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.487 1.806 2.303 0.00 0.00 H+0 HETATM 129 H UNK 0 0.343 2.748 3.543 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.136 3.380 2.809 0.00 0.00 H+0 HETATM 131 H UNK 0 0.905 0.656 0.972 0.00 0.00 H+0 HETATM 132 H UNK 0 2.571 -0.542 -1.129 0.00 0.00 H+0 HETATM 133 H UNK 0 1.386 -1.728 0.849 0.00 0.00 H+0 HETATM 134 H UNK 0 2.526 -0.961 1.924 0.00 0.00 H+0 HETATM 135 H UNK 0 3.044 -3.280 1.519 0.00 0.00 H+0 HETATM 136 H UNK 0 5.240 -1.592 0.253 0.00 0.00 H+0 HETATM 137 H UNK 0 5.409 -3.156 1.046 0.00 0.00 H+0 HETATM 138 H UNK 0 4.928 -1.740 1.988 0.00 0.00 H+0 HETATM 139 H UNK 0 3.431 -2.643 -1.437 0.00 0.00 H+0 HETATM 140 H UNK 0 2.128 -3.596 -0.720 0.00 0.00 H+0 HETATM 141 H UNK 0 3.794 -4.174 -0.636 0.00 0.00 H+0 HETATM 142 H UNK 0 5.349 1.746 -0.413 0.00 0.00 H+0 HETATM 143 H UNK 0 3.684 0.578 -2.543 0.00 0.00 H+0 HETATM 144 H UNK 0 5.093 -1.362 -2.035 0.00 0.00 H+0 HETATM 145 H UNK 0 5.830 -0.598 -3.446 0.00 0.00 H+0 HETATM 146 H UNK 0 7.220 0.506 -1.893 0.00 0.00 H+0 HETATM 147 H UNK 0 5.428 3.063 -4.565 0.00 0.00 H+0 HETATM 148 H UNK 0 2.828 1.724 -4.018 0.00 0.00 H+0 HETATM 149 H UNK 0 2.194 3.273 -6.059 0.00 0.00 H+0 HETATM 150 H UNK 0 3.725 4.064 -5.800 0.00 0.00 H+0 HETATM 151 H UNK 0 1.544 3.819 -3.658 0.00 0.00 H+0 HETATM 152 H UNK 0 4.098 5.511 -3.797 0.00 0.00 H+0 HETATM 153 H UNK 0 3.680 4.287 -2.581 0.00 0.00 H+0 HETATM 154 H UNK 0 2.790 5.802 -2.643 0.00 0.00 H+0 HETATM 155 H UNK 0 2.151 6.158 -5.537 0.00 0.00 H+0 HETATM 156 H UNK 0 0.971 6.162 -4.213 0.00 0.00 H+0 HETATM 157 H UNK 0 0.726 5.105 -5.607 0.00 0.00 H+0 HETATM 158 H UNK 0 3.046 -0.185 -7.126 0.00 0.00 H+0 HETATM 159 H UNK 0 1.122 -0.890 -6.327 0.00 0.00 H+0 HETATM 160 H UNK 0 0.486 0.669 -3.952 0.00 0.00 H+0 HETATM 161 H UNK 0 0.821 1.768 -5.306 0.00 0.00 H+0 HETATM 162 H UNK 0 -1.323 1.125 -5.161 0.00 0.00 H+0 HETATM 163 H UNK 0 1.819 -2.743 -3.243 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.551 -1.750 -4.770 0.00 0.00 H+0 HETATM 165 H UNK 0 -0.135 -4.388 -3.253 0.00 0.00 H+0 HETATM 166 H UNK 0 -2.467 -3.756 -3.124 0.00 0.00 H+0 HETATM 167 H UNK 0 -2.327 -5.051 -4.309 0.00 0.00 H+0 HETATM 168 H UNK 0 -2.539 -3.374 -4.849 0.00 0.00 H+0 HETATM 169 H UNK 0 1.181 -4.446 -5.320 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.159 -5.571 -5.358 0.00 0.00 H+0 HETATM 171 H UNK 0 -1.448 -4.045 -6.846 0.00 0.00 H+0 HETATM 172 H UNK 0 -0.125 -2.864 -6.793 0.00 0.00 H+0 HETATM 173 H UNK 0 0.129 -4.450 -7.526 0.00 0.00 H+0 HETATM 174 H UNK 0 -1.436 -0.279 -0.806 0.00 0.00 H+0 HETATM 175 H UNK 0 -3.632 -1.124 0.035 0.00 0.00 H+0 HETATM 176 H UNK 0 -2.708 -2.432 -0.719 0.00 0.00 H+0 HETATM 177 H UNK 0 -4.036 -1.696 -1.602 0.00 0.00 H+0 CONECT 1 2 81 82 83 CONECT 2 3 1 84 85 CONECT 3 4 2 86 87 CONECT 4 5 3 88 89 CONECT 5 6 4 90 91 CONECT 6 7 5 92 93 CONECT 7 8 6 94 95 CONECT 8 10 7 9 96 CONECT 9 8 97 CONECT 10 11 8 98 99 CONECT 11 13 10 12 CONECT 12 11 CONECT 13 14 11 100 CONECT 14 13 19 15 101 CONECT 15 14 16 102 103 CONECT 16 15 17 18 104 CONECT 17 16 105 106 107 CONECT 18 16 108 109 110 CONECT 19 14 21 20 CONECT 20 19 CONECT 21 19 22 111 CONECT 22 21 28 23 112 CONECT 23 22 24 113 114 CONECT 24 23 25 115 116 CONECT 25 24 27 26 CONECT 26 25 CONECT 27 25 117 CONECT 28 22 30 29 CONECT 29 28 CONECT 30 28 31 118 CONECT 31 32 79 30 119 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 35 32 120 CONECT 35 40 36 34 121 CONECT 36 37 35 38 122 CONECT 37 36 123 124 125 CONECT 38 36 39 126 127 CONECT 39 38 128 129 130 CONECT 40 35 41 42 CONECT 41 40 CONECT 42 43 40 131 CONECT 43 44 48 42 132 CONECT 44 45 43 133 134 CONECT 45 44 46 47 135 CONECT 46 45 136 137 138 CONECT 47 45 139 140 141 CONECT 48 50 49 43 CONECT 49 48 CONECT 50 48 51 142 CONECT 51 54 52 50 143 CONECT 52 51 53 144 145 CONECT 53 52 146 CONECT 54 51 55 56 CONECT 55 54 CONECT 56 57 54 147 CONECT 57 56 62 58 148 CONECT 58 57 59 149 150 CONECT 59 60 58 61 151 CONECT 60 59 152 153 154 CONECT 61 59 155 156 157 CONECT 62 57 63 64 CONECT 63 62 CONECT 64 62 65 158 CONECT 65 68 66 64 159 CONECT 66 65 67 160 161 CONECT 67 66 162 CONECT 68 65 70 69 CONECT 69 68 CONECT 70 68 71 163 CONECT 71 72 70 76 164 CONECT 72 71 73 74 165 CONECT 73 72 166 167 168 CONECT 74 72 75 169 170 CONECT 75 74 171 172 173 CONECT 76 77 71 78 CONECT 77 76 CONECT 78 79 76 CONECT 79 78 80 31 174 CONECT 80 79 175 176 177 CONECT 81 1 CONECT 82 1 CONECT 83 1 CONECT 84 2 CONECT 85 2 CONECT 86 3 CONECT 87 3 CONECT 88 4 CONECT 89 4 CONECT 90 5 CONECT 91 5 CONECT 92 6 CONECT 93 6 CONECT 94 7 CONECT 95 7 CONECT 96 8 CONECT 97 9 CONECT 98 10 CONECT 99 10 CONECT 100 13 CONECT 101 14 CONECT 102 15 CONECT 103 15 CONECT 104 16 CONECT 105 17 CONECT 106 17 CONECT 107 17 CONECT 108 18 CONECT 109 18 CONECT 110 18 CONECT 111 21 CONECT 112 22 CONECT 113 23 CONECT 114 23 CONECT 115 24 CONECT 116 24 CONECT 117 27 CONECT 118 30 CONECT 119 31 CONECT 120 34 CONECT 121 35 CONECT 122 36 CONECT 123 37 CONECT 124 37 CONECT 125 37 CONECT 126 38 CONECT 127 38 CONECT 128 39 CONECT 129 39 CONECT 130 39 CONECT 131 42 CONECT 132 43 CONECT 133 44 CONECT 134 44 CONECT 135 45 CONECT 136 46 CONECT 137 46 CONECT 138 46 CONECT 139 47 CONECT 140 47 CONECT 141 47 CONECT 142 50 CONECT 143 51 CONECT 144 52 CONECT 145 52 CONECT 146 53 CONECT 147 56 CONECT 148 57 CONECT 149 58 CONECT 150 58 CONECT 151 59 CONECT 152 60 CONECT 153 60 CONECT 154 60 CONECT 155 61 CONECT 156 61 CONECT 157 61 CONECT 158 64 CONECT 159 65 CONECT 160 66 CONECT 161 66 CONECT 162 67 CONECT 163 70 CONECT 164 71 CONECT 165 72 CONECT 166 73 CONECT 167 73 CONECT 168 73 CONECT 169 74 CONECT 170 74 CONECT 171 75 CONECT 172 75 CONECT 173 75 CONECT 174 79 CONECT 175 80 CONECT 176 80 CONECT 177 80 MASTER 0 0 0 0 0 0 0 0 177 0 354 0 END SMILES for NP0030690 (pseudophomin A)[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0030690 (pseudophomin A)InChI=1S/C55H97N9O16/c1-13-16-17-18-19-20-35(67)26-42(68)56-37(23-29(4)5)48(72)57-36(21-22-43(69)70)47(71)64-46-34(12)80-55(79)45(33(11)15-3)63-52(76)41(28-66)61-49(73)38(24-30(6)7)58-51(75)40(27-65)60-50(74)39(25-31(8)9)59-53(77)44(32(10)14-2)62-54(46)78/h29-41,44-46,65-67H,13-28H2,1-12H3,(H,56,68)(H,57,72)(H,58,75)(H,59,77)(H,60,74)(H,61,73)(H,62,78)(H,63,76)(H,64,71)(H,69,70)/t32-,33+,34-,35-,36-,37+,38+,39-,40-,41-,44-,45+,46-/m1/s1 3D Structure for NP0030690 (pseudophomin A) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C55H97N9O16 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1140.4280 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1139.70533 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4R)-4-{[(3S,6R,9S,12R,15R,18R,21R,22R)-18-[(2R)-butan-2-yl]-3-[(2S)-butan-2-yl]-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-21-yl]carbamoyl}-4-[(2S)-2-[(3R)-3-hydroxydecanamido]-4-methylpentanamido]butanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4R)-4-{[(3S,6R,9S,12R,15R,18R,21R,22R)-18-[(2R)-butan-2-yl]-3-[(2S)-butan-2-yl]-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-21-yl]carbamoyl}-4-[(2S)-2-[(3R)-3-hydroxydecanamido]-4-methylpentanamido]butanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C55H97N9O16/c1-13-16-17-18-19-20-35(67)26-42(68)56-37(23-29(4)5)48(72)57-36(21-22-43(69)70)47(71)64-46-34(12)80-55(79)45(33(11)15-3)63-52(76)41(28-66)61-49(73)38(24-30(6)7)58-51(75)40(27-65)60-50(74)39(25-31(8)9)59-53(77)44(32(10)14-2)62-54(46)78/h29-41,44-46,65-67H,13-28H2,1-12H3,(H,56,68)(H,57,72)(H,58,75)(H,59,77)(H,60,74)(H,61,73)(H,62,78)(H,63,76)(H,64,71)(H,69,70)/t32-,33+,34-,35-,36-,37+,38+,39-,40-,41-,44-,45+,46-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JAYJEXYYCNLGOQ-VXORCIQGSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 102372600 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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