Showing NP-Card for callipeltin G (NP0029612)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 21:11:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:57:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0029612 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | callipeltin G | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | callipeltin G is found in Latrunculia sp. It was first documented in 2006 (Sepe,V., et al.). Based on a literature review very few articles have been published on Callipeltin G. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0029612 (callipeltin G)
Mrv1652306192123113D
187186 0 0 0 0 999 V2000
0.3982 -0.3869 -8.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0333 -0.2121 -6.8872 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8351 1.0346 -6.7261 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3258 -0.1614 -6.0416 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1096 -0.2226 -4.5178 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8975 1.0878 -3.9089 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2516 1.3912 -3.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1767 0.5924 -3.0844 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3054 2.8259 -2.6275 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3696 3.8446 -3.7788 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4991 5.3214 -3.3952 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6230 5.8447 -2.5015 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3277 5.6013 -1.1082 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9260 6.1914 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0875 6.7421 -0.0414 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1683 6.1803 1.0406 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3567 2.9211 -1.6129 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6974 3.0696 -1.8754 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1369 3.2754 -3.0081 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6307 3.1370 -0.6345 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0677 2.5386 0.5803 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2944 3.2237 1.4756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8916 4.3631 1.2144 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9405 2.5310 2.8267 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5078 2.8037 3.0149 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1154 2.9827 4.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4947 2.9959 5.2858 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6460 3.2643 4.1564 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3694 2.1962 3.4454 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2747 1.9345 2.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5088 2.5454 1.3536 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2143 0.8230 1.5892 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3004 1.4124 0.8655 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4439 -0.2029 0.7067 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9665 0.4192 -0.4965 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2879 -0.8871 1.4985 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7829 -1.8650 2.5890 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8792 -3.3652 2.2644 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7203 -3.7597 1.0509 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9765 -3.6527 -0.1844 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0382 -4.5028 -0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5017 -5.4918 -0.0368 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6032 -4.1694 -1.8663 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2488 -1.4862 0.6775 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8287 -0.8037 0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8251 0.4243 0.0598 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9944 -1.7144 -0.3258 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9856 -1.9643 -1.8211 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9516 -2.9922 0.3952 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4230 -3.0983 1.6837 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9021 -2.1417 2.2931 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2683 -4.4881 2.2962 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3159 -5.4086 1.6769 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3170 -4.3939 3.8415 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2531 -3.5122 4.2409 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1465 -5.7685 4.5634 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5223 -6.3776 4.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2970 -5.6610 5.8573 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0943 -6.9668 6.6554 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4106 -8.0559 5.8279 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2653 -6.6782 7.9112 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9768 4.6934 3.6478 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2056 5.7470 4.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4917 5.0614 3.6449 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2250 4.7305 4.9456 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2151 4.4436 2.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9923 5.0497 1.2572 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9258 3.4413 2.5223 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2327 1.0122 2.9731 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4147 0.5918 4.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4016 0.5851 2.2608 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0043 2.5246 -1.0160 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9764 2.4758 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6559 3.3015 -2.0313 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1943 -1.0560 -3.7648 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8232 -2.0109 -3.0621 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5527 -0.7556 -3.8635 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4841 -1.7017 -3.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1424 0.4055 -4.5766 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1896 1.1793 -3.7500 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7140 1.6547 -2.3799 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6031 2.6808 -2.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2801 3.1834 -1.2004 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0108 3.0253 -3.4402 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7667 0.0321 -5.9374 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3725 0.7931 -6.6771 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5778 -1.2476 -6.3182 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9879 0.4604 -8.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9841 -1.2996 -8.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5030 -0.4658 -8.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5558 -1.0873 -6.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2561 1.9495 -6.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6643 1.0276 -7.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2801 1.0822 -5.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8835 0.7388 -6.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9369 -1.0229 -6.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1947 -0.8105 -4.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6475 1.7772 -3.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6255 2.9683 -2.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1941 3.5913 -4.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5319 3.7394 -4.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4785 5.5163 -2.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4785 5.8950 -4.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5849 5.4006 -2.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7051 6.9272 -2.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5381 5.1058 -0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4740 6.6776 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4673 6.7029 1.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7004 5.6510 1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1341 2.5310 -0.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7655 4.2107 -0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3265 1.5820 0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5018 3.0829 3.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0568 2.9124 2.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9845 3.1749 5.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1050 1.7396 3.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6621 0.3074 2.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7390 2.0422 1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1581 -0.9553 0.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0725 0.7753 -0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7683 -0.0854 2.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0839 -1.7846 3.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7469 -1.5371 2.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3251 -3.8463 3.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8688 -3.7797 2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6222 -3.1412 0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0659 -4.7937 1.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2784 -2.9299 -0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9525 -5.6156 0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0246 -3.4199 -2.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0484 -4.7830 -2.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3067 -2.4736 0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9281 -1.2121 -0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9715 -1.9756 -2.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4721 -2.9112 -2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5462 -1.1770 -2.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4820 -3.7876 -0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2728 -4.8497 2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3267 -5.1143 1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1504 -6.4511 1.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2839 -5.3716 0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2532 -3.9258 4.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5744 -2.6077 4.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6198 -6.4437 3.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4321 -7.4246 5.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1915 -6.3589 4.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0169 -5.8295 5.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3032 -5.2732 5.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7598 -4.9162 6.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0671 -7.3438 6.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0372 -8.3733 4.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5465 -7.7068 5.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1448 -7.5844 8.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7562 -5.9251 8.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6170 4.7709 2.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4203 5.6627 5.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1245 5.6420 4.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4672 6.7612 4.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5767 6.1487 3.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7422 5.2015 5.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2814 3.6529 5.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2568 5.0980 4.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4309 4.6957 0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3149 5.8062 1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3951 0.4443 2.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2073 1.1767 4.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7193 -0.4580 4.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4929 0.7058 5.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4277 -0.3976 2.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8716 1.5099 -1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6321 1.8054 0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1241 3.4749 0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9607 2.1284 -0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0319 3.3524 -2.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0498 -2.7031 -3.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7291 -1.3590 -2.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4000 -1.7747 -3.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3418 1.0906 -4.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0817 0.5556 -3.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5262 2.0508 -4.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3778 0.8120 -1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5636 2.1102 -1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5785 2.6867 -0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5172 3.8405 -1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0075 -1.3035 -7.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
13 14 1 0 0 0 0
34 35 1 0 0 0 0
36 44 1 0 0 0 0
14 15 2 3 0 0 0
30 31 2 0 0 0 0
36 34 1 0 0 0 0
40 41 1 0 0 0 0
14 16 1 0 0 0 0
41 43 1 0 0 0 0
20 18 1 0 0 0 0
41 42 2 3 0 0 0
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32 30 1 0 0 0 0
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18 19 2 0 0 0 0
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30 29 1 0 0 0 0
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34 32 1 0 0 0 0
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37 38 1 0 0 0 0
82 84 2 0 0 0 0
12 13 1 0 0 0 0
77 78 1 0 0 0 0
28 29 1 0 0 0 0
20 21 1 0 0 0 0
24 25 1 0 0 0 0
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32117 1 1 0 0 0
29116 1 0 0 0 0
28115 1 1 0 0 0
25114 1 0 0 0 0
24113 1 1 0 0 0
21112 1 0 0 0 0
20111 1 1 0 0 0
17110 1 0 0 0 0
9 99 1 1 0 0 0
6 98 1 0 0 0 0
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10101 1 0 0 0 0
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12104 1 0 0 0 0
12105 1 0 0 0 0
13106 1 0 0 0 0
15107 1 0 0 0 0
16108 1 0 0 0 0
16109 1 0 0 0 0
72172 1 6 0 0 0
74176 1 0 0 0 0
73173 1 0 0 0 0
73174 1 0 0 0 0
73175 1 0 0 0 0
69167 1 6 0 0 0
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70168 1 0 0 0 0
70169 1 0 0 0 0
70170 1 0 0 0 0
62157 1 6 0 0 0
64161 1 6 0 0 0
67165 1 0 0 0 0
67166 1 0 0 0 0
63158 1 0 0 0 0
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81184 1 0 0 0 0
83185 1 0 0 0 0
83186 1 0 0 0 0
78177 1 0 0 0 0
78178 1 0 0 0 0
78179 1 0 0 0 0
M END
3D MOL for NP0029612 (callipeltin G)
RDKit 3D
187186 0 0 0 0 0 0 0 0999 V2000
0.3982 -0.3869 -8.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0333 -0.2121 -6.8872 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8351 1.0346 -6.7261 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3258 -0.1614 -6.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1096 -0.2226 -4.5178 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8975 1.0878 -3.9089 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2516 1.3912 -3.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1767 0.5924 -3.0844 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3054 2.8259 -2.6275 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3696 3.8446 -3.7788 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4991 5.3214 -3.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6230 5.8447 -2.5015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3277 5.6013 -1.1082 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9260 6.1914 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0875 6.7421 -0.0414 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1683 6.1803 1.0406 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3567 2.9211 -1.6129 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6974 3.0696 -1.8754 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1369 3.2754 -3.0081 O 0 0 0 0 0 0 0 0 0 0 0 0
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78179 1 0
M END
3D SDF for NP0029612 (callipeltin G)
Mrv1652306192123113D
187186 0 0 0 0 999 V2000
0.3982 -0.3869 -8.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0333 -0.2121 -6.8872 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.1096 -0.2226 -4.5178 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8975 1.0878 -3.9089 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2516 1.3912 -3.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3054 2.8259 -2.6275 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.4991 5.3214 -3.3952 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6230 5.8447 -2.5015 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3277 5.6013 -1.1082 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9260 6.1914 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0875 6.7421 -0.0414 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1683 6.1803 1.0406 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.6460 3.2643 4.1564 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.2747 1.9345 2.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5088 2.5454 1.3536 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2143 0.8230 1.5892 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3004 1.4124 0.8655 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4439 -0.2029 0.7067 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.9768 4.6934 3.6478 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2056 5.7470 4.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4917 5.0614 3.6449 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2250 4.7305 4.9456 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2151 4.4436 2.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9923 5.0497 1.2572 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9258 3.4413 2.5223 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.4841 -1.7017 -3.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1424 0.4055 -4.5766 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1896 1.1793 -3.7500 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7140 1.6547 -2.3799 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6031 2.6808 -2.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2801 3.1834 -1.2004 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0108 3.0253 -3.4402 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7667 0.0321 -5.9374 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3725 0.7931 -6.6771 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5778 -1.2476 -6.3182 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9879 0.4604 -8.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9841 -1.2996 -8.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5030 -0.4658 -8.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5558 -1.0873 -6.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2561 1.9495 -6.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6643 1.0276 -7.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2801 1.0822 -5.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8835 0.7388 -6.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9369 -1.0229 -6.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1947 -0.8105 -4.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6475 1.7772 -3.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6255 2.9683 -2.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1941 3.5913 -4.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5319 3.7394 -4.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4785 5.5163 -2.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4785 5.8950 -4.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5849 5.4006 -2.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7051 6.9272 -2.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5381 5.1058 -0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4740 6.6776 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4673 6.7029 1.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7004 5.6510 1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1341 2.5310 -0.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7655 4.2107 -0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3265 1.5820 0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5018 3.0829 3.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0568 2.9124 2.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9845 3.1749 5.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1050 1.7396 3.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6621 0.3074 2.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7390 2.0422 1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1581 -0.9553 0.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0725 0.7753 -0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7683 -0.0854 2.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0839 -1.7846 3.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7469 -1.5371 2.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3251 -3.8463 3.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8688 -3.7797 2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6222 -3.1412 0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0659 -4.7937 1.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2784 -2.9299 -0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9525 -5.6156 0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0246 -3.4199 -2.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0484 -4.7830 -2.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3067 -2.4736 0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9281 -1.2121 -0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9715 -1.9756 -2.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4721 -2.9112 -2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5462 -1.1770 -2.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4820 -3.7876 -0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2728 -4.8497 2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3267 -5.1143 1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1504 -6.4511 1.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2839 -5.3716 0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2532 -3.9258 4.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5744 -2.6077 4.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6198 -6.4437 3.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4321 -7.4246 5.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1915 -6.3589 4.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0169 -5.8295 5.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3032 -5.2732 5.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7598 -4.9162 6.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0671 -7.3438 6.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0372 -8.3733 4.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5465 -7.7068 5.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2158 -8.9433 6.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7328 -6.3078 7.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1448 -7.5844 8.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7562 -5.9251 8.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6170 4.7709 2.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4203 5.6627 5.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1245 5.6420 4.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4672 6.7612 4.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5767 6.1487 3.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7422 5.2015 5.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2814 3.6529 5.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2568 5.0980 4.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4309 4.6957 0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3149 5.8062 1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3951 0.4443 2.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2073 1.1767 4.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7193 -0.4580 4.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4929 0.7058 5.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4277 -0.3976 2.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8716 1.5099 -1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6321 1.8054 0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1241 3.4749 0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9607 2.1284 -0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0319 3.3524 -2.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0498 -2.7031 -3.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7291 -1.3590 -2.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4000 -1.7747 -3.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3418 1.0906 -4.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0817 0.5556 -3.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5262 2.0508 -4.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3778 0.8120 -1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5636 2.1102 -1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5785 2.6867 -0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5172 3.8405 -1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0075 -1.3035 -7.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
13 14 1 0 0 0 0
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36 44 1 0 0 0 0
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32 30 1 0 0 0 0
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18 19 2 0 0 0 0
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24 69 1 0 0 0 0
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26 25 1 0 0 0 0
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22 23 2 0 0 0 0
56 58 1 0 0 0 0
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56 57 1 0 0 0 0
26 27 2 0 0 0 0
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2 1 1 0 0 0 0
9 10 1 0 0 0 0
2 3 1 0 0 0 0
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24 22 1 0 0 0 0
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66 68 2 0 0 0 0
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10 11 1 0 0 0 0
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62 63 1 0 0 0 0
85 87 1 0 0 0 0
34 32 1 0 0 0 0
85 86 2 0 0 0 0
64 65 1 0 0 0 0
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11 12 1 0 0 0 0
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36 37 1 0 0 0 0
81 82 1 0 0 0 0
22 21 1 0 0 0 0
82 83 1 0 0 0 0
37 38 1 0 0 0 0
82 84 2 0 0 0 0
12 13 1 0 0 0 0
77 78 1 0 0 0 0
28 29 1 0 0 0 0
20 21 1 0 0 0 0
24 25 1 0 0 0 0
36121 1 1 0 0 0
34119 1 6 0 0 0
32117 1 1 0 0 0
29116 1 0 0 0 0
28115 1 1 0 0 0
25114 1 0 0 0 0
24113 1 1 0 0 0
21112 1 0 0 0 0
20111 1 1 0 0 0
17110 1 0 0 0 0
9 99 1 1 0 0 0
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10100 1 0 0 0 0
10101 1 0 0 0 0
11102 1 0 0 0 0
11103 1 0 0 0 0
12104 1 0 0 0 0
12105 1 0 0 0 0
13106 1 0 0 0 0
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16108 1 0 0 0 0
16109 1 0 0 0 0
72172 1 6 0 0 0
74176 1 0 0 0 0
73173 1 0 0 0 0
73174 1 0 0 0 0
73175 1 0 0 0 0
69167 1 6 0 0 0
71171 1 0 0 0 0
70168 1 0 0 0 0
70169 1 0 0 0 0
70170 1 0 0 0 0
62157 1 6 0 0 0
64161 1 6 0 0 0
67165 1 0 0 0 0
67166 1 0 0 0 0
63158 1 0 0 0 0
63159 1 0 0 0 0
63160 1 0 0 0 0
65162 1 0 0 0 0
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65164 1 0 0 0 0
37122 1 0 0 0 0
37123 1 0 0 0 0
38124 1 0 0 0 0
38125 1 0 0 0 0
39126 1 0 0 0 0
39127 1 0 0 0 0
40128 1 0 0 0 0
35120 1 0 0 0 0
44132 1 0 0 0 0
43130 1 0 0 0 0
43131 1 0 0 0 0
42129 1 0 0 0 0
47133 1 6 0 0 0
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53140 1 0 0 0 0
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59150 1 1 0 0 0
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57145 1 0 0 0 0
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60151 1 0 0 0 0
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61154 1 0 0 0 0
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81184 1 0 0 0 0
83185 1 0 0 0 0
83186 1 0 0 0 0
78177 1 0 0 0 0
78178 1 0 0 0 0
78179 1 0 0 0 0
M END
> <DATABASE_ID>
NP0029612
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C(=O)N([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C54H100N16O17/c1-23(2)21-25(5)40(74)28(8)44(78)63-29(9)45(79)64-32(15-13-19-61-53(57)58)41(75)42(76)50(84)67-37(26(6)27(7)43(56)77)47(81)68-39(31(11)72)49(83)69-38(30(10)71)48(82)65-33(16-14-20-62-54(59)60)46(80)66-34(22-24(3)4)51(85)70(12)35(52(86)87)17-18-36(55)73/h23-35,37-42,71-72,74-76H,13-22H2,1-12H3,(H2,55,73)(H2,56,77)(H,63,78)(H,64,79)(H,65,82)(H,66,80)(H,67,84)(H,68,81)(H,69,83)(H,86,87)(H4,57,58,61)(H4,59,60,62)/t25-,26+,27-,28-,29-,30-,31-,32+,33-,34+,35+,37+,38-,39-,40-,41-,42-/m1/s1
> <INCHI_KEY>
LJTJFNGELXJHRC-PHLQSJNBSA-N
> <FORMULA>
C54H100N16O17
> <MOLECULAR_WEIGHT>
1245.489
> <EXACT_MASS>
1244.745235824
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
187
> <JCHEM_AVERAGE_POLARIZABILITY>
127.90893534668857
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-[(2R)-5-carbamimidamido-2-[(2R,3R)-2-[(2R,3R)-2-[(2S,3S,4R)-2-[(2R,3R,4S)-7-carbamimidamido-2,3-dihydroxy-4-[(2R)-2-[(2R,3R,4R)-3-hydroxy-2,4,6-trimethylheptanamido]propanamido]heptanamido]-4-carbamoyl-3,4-dimethylbutanamido]-3-hydroxybutanamido]-3-hydroxybutanamido]pentanamido]-N,4-dimethylpentanamido]-4-carbamoylbutanoic acid
> <ALOGPS_LOGP>
-1.04
> <JCHEM_LOGP>
-8.840050684384055
> <ALOGPS_LOGS>
-4.21
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.622876049196197
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.50174978079101
> <JCHEM_PKA_STRONGEST_BASIC>
11.973045423575236
> <JCHEM_POLAR_SURFACE_AREA>
572.44
> <JCHEM_REFRACTIVITY>
332.7072000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.60e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-[(2R)-5-carbamimidamido-2-[(2R,3R)-2-[(2R,3R)-2-[(2S,3S,4R)-2-[(2R,3R,4S)-7-carbamimidamido-2,3-dihydroxy-4-[(2R)-2-[(2R,3R,4R)-3-hydroxy-2,4,6-trimethylheptanamido]propanamido]heptanamido]-4-carbamoyl-3,4-dimethylbutanamido]-3-hydroxybutanamido]-3-hydroxybutanamido]pentanamido]-N,4-dimethylpentanamido]-4-carbamoylbutanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0029612 (callipeltin G)
RDKit 3D
187186 0 0 0 0 0 0 0 0999 V2000
0.3982 -0.3869 -8.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0333 -0.2121 -6.8872 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8351 1.0346 -6.7261 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3258 -0.1614 -6.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1096 -0.2226 -4.5178 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8975 1.0878 -3.9089 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2516 1.3912 -3.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1767 0.5924 -3.0844 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3054 2.8259 -2.6275 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3696 3.8446 -3.7788 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4991 5.3214 -3.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6230 5.8447 -2.5015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3277 5.6013 -1.1082 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9260 6.1914 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0875 6.7421 -0.0414 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1683 6.1803 1.0406 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3567 2.9211 -1.6129 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6974 3.0696 -1.8754 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1369 3.2754 -3.0081 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6307 3.1370 -0.6345 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0677 2.5386 0.5803 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2944 3.2237 1.4756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8916 4.3631 1.2144 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9405 2.5310 2.8267 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5078 2.8037 3.0149 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1154 2.9827 4.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4947 2.9959 5.2858 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6460 3.2643 4.1564 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3694 2.1962 3.4454 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2747 1.9345 2.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5088 2.5454 1.3536 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2143 0.8230 1.5892 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3004 1.4124 0.8655 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4439 -0.2029 0.7067 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9665 0.4192 -0.4965 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2879 -0.8871 1.4985 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7829 -1.8650 2.5890 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8792 -3.3652 2.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7203 -3.7597 1.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9765 -3.6527 -0.1844 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0382 -4.5028 -0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5017 -5.4918 -0.0368 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6032 -4.1694 -1.8663 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2488 -1.4862 0.6775 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8287 -0.8037 0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8251 0.4243 0.0598 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9944 -1.7144 -0.3258 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9856 -1.9643 -1.8211 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9516 -2.9922 0.3952 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4230 -3.0983 1.6837 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9021 -2.1417 2.2931 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2683 -4.4881 2.2962 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0029612 (callipeltin G)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 0.398 -0.387 -8.366 0.00 0.00 C+0 HETATM 2 C UNK 0 0.033 -0.212 -6.887 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.835 1.035 -6.726 0.00 0.00 C+0 HETATM 4 C UNK 0 1.326 -0.161 -6.042 0.00 0.00 C+0 HETATM 5 C UNK 0 1.110 -0.223 -4.518 0.00 0.00 C+0 HETATM 6 N UNK 0 0.898 1.088 -3.909 0.00 0.00 N+0 HETATM 7 C UNK 0 -0.252 1.391 -3.204 0.00 0.00 C+0 HETATM 8 O UNK 0 -1.177 0.592 -3.084 0.00 0.00 O+0 HETATM 9 C UNK 0 -0.305 2.826 -2.628 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.370 3.845 -3.779 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.499 5.321 -3.395 0.00 0.00 C+0 HETATM 12 C UNK 0 0.623 5.845 -2.502 0.00 0.00 C+0 HETATM 13 N UNK 0 0.328 5.601 -1.108 0.00 0.00 N+0 HETATM 14 C UNK 0 0.926 6.191 -0.058 0.00 0.00 C+0 HETATM 15 N UNK 0 2.087 6.742 -0.041 0.00 0.00 N+0 HETATM 16 N UNK 0 0.168 6.180 1.041 0.00 0.00 N+0 HETATM 17 N UNK 0 -1.357 2.921 -1.613 0.00 0.00 N+0 HETATM 18 C UNK 0 -2.697 3.070 -1.875 0.00 0.00 C+0 HETATM 19 O UNK 0 -3.137 3.275 -3.008 0.00 0.00 O+0 HETATM 20 C UNK 0 -3.631 3.137 -0.635 0.00 0.00 C+0 HETATM 21 N UNK 0 -3.068 2.539 0.580 0.00 0.00 N+0 HETATM 22 C UNK 0 -2.294 3.224 1.476 0.00 0.00 C+0 HETATM 23 O UNK 0 -1.892 4.363 1.214 0.00 0.00 O+0 HETATM 24 C UNK 0 -1.940 2.531 2.827 0.00 0.00 C+0 HETATM 25 N UNK 0 -0.508 2.804 3.015 0.00 0.00 N+0 HETATM 26 C UNK 0 0.115 2.983 4.219 0.00 0.00 C+0 HETATM 27 O UNK 0 -0.495 2.996 5.286 0.00 0.00 O+0 HETATM 28 C UNK 0 1.646 3.264 4.156 0.00 0.00 C+0 HETATM 29 N UNK 0 2.369 2.196 3.445 0.00 0.00 N+0 HETATM 30 C UNK 0 2.275 1.935 2.095 0.00 0.00 C+0 HETATM 31 O UNK 0 1.509 2.545 1.354 0.00 0.00 O+0 HETATM 32 C UNK 0 3.214 0.823 1.589 0.00 0.00 C+0 HETATM 33 O UNK 0 4.300 1.412 0.866 0.00 0.00 O+0 HETATM 34 C UNK 0 2.444 -0.203 0.707 0.00 0.00 C+0 HETATM 35 O UNK 0 1.966 0.419 -0.497 0.00 0.00 O+0 HETATM 36 C UNK 0 1.288 -0.887 1.498 0.00 0.00 C+0 HETATM 37 C UNK 0 1.783 -1.865 2.589 0.00 0.00 C+0 HETATM 38 C UNK 0 1.879 -3.365 2.264 0.00 0.00 C+0 HETATM 39 C UNK 0 2.720 -3.760 1.051 0.00 0.00 C+0 HETATM 40 N UNK 0 1.976 -3.653 -0.184 0.00 0.00 N+0 HETATM 41 C UNK 0 1.038 -4.503 -0.650 0.00 0.00 C+0 HETATM 42 N UNK 0 0.502 -5.492 -0.037 0.00 0.00 N+0 HETATM 43 N UNK 0 0.603 -4.169 -1.866 0.00 0.00 N+0 HETATM 44 N UNK 0 0.249 -1.486 0.678 0.00 0.00 N+0 HETATM 45 C UNK 0 -0.829 -0.804 0.154 0.00 0.00 C+0 HETATM 46 O UNK 0 -0.825 0.424 0.060 0.00 0.00 O+0 HETATM 47 C UNK 0 -1.994 -1.714 -0.326 0.00 0.00 C+0 HETATM 48 C UNK 0 -1.986 -1.964 -1.821 0.00 0.00 C+0 HETATM 49 N UNK 0 -1.952 -2.992 0.395 0.00 0.00 N+0 HETATM 50 C UNK 0 -2.423 -3.098 1.684 0.00 0.00 C+0 HETATM 51 O UNK 0 -2.902 -2.142 2.293 0.00 0.00 O+0 HETATM 52 C UNK 0 -2.268 -4.488 2.296 0.00 0.00 C+0 HETATM 53 C UNK 0 -3.316 -5.409 1.677 0.00 0.00 C+0 HETATM 54 C UNK 0 -2.317 -4.394 3.841 0.00 0.00 C+0 HETATM 55 O UNK 0 -1.253 -3.512 4.241 0.00 0.00 O+0 HETATM 56 C UNK 0 -2.147 -5.769 4.563 0.00 0.00 C+0 HETATM 57 C UNK 0 -3.522 -6.378 4.875 0.00 0.00 C+0 HETATM 58 C UNK 0 -1.297 -5.661 5.857 0.00 0.00 C+0 HETATM 59 C UNK 0 -1.094 -6.967 6.655 0.00 0.00 C+0 HETATM 60 C UNK 0 -0.411 -8.056 5.828 0.00 0.00 C+0 HETATM 61 C UNK 0 -0.265 -6.678 7.911 0.00 0.00 C+0 HETATM 62 C UNK 0 1.977 4.693 3.648 0.00 0.00 C+0 HETATM 63 C UNK 0 1.206 5.747 4.464 0.00 0.00 C+0 HETATM 64 C UNK 0 3.492 5.061 3.645 0.00 0.00 C+0 HETATM 65 C UNK 0 4.225 4.731 4.946 0.00 0.00 C+0 HETATM 66 C UNK 0 4.215 4.444 2.453 0.00 0.00 C+0 HETATM 67 N UNK 0 3.992 5.050 1.257 0.00 0.00 N+0 HETATM 68 O UNK 0 4.926 3.441 2.522 0.00 0.00 O+0 HETATM 69 C UNK 0 -2.233 1.012 2.973 0.00 0.00 C+0 HETATM 70 C UNK 0 -2.415 0.592 4.431 0.00 0.00 C+0 HETATM 71 O UNK 0 -3.402 0.585 2.261 0.00 0.00 O+0 HETATM 72 C UNK 0 -5.004 2.525 -1.016 0.00 0.00 C+0 HETATM 73 C UNK 0 -5.976 2.476 0.160 0.00 0.00 C+0 HETATM 74 O UNK 0 -5.656 3.301 -2.031 0.00 0.00 O+0 HETATM 75 C UNK 0 2.194 -1.056 -3.765 0.00 0.00 C+0 HETATM 76 O UNK 0 1.823 -2.011 -3.062 0.00 0.00 O+0 HETATM 77 N UNK 0 3.553 -0.756 -3.864 0.00 0.00 N+0 HETATM 78 C UNK 0 4.484 -1.702 -3.253 0.00 0.00 C+0 HETATM 79 C UNK 0 4.142 0.406 -4.577 0.00 0.00 C+0 HETATM 80 C UNK 0 5.190 1.179 -3.750 0.00 0.00 C+0 HETATM 81 C UNK 0 4.714 1.655 -2.380 0.00 0.00 C+0 HETATM 82 C UNK 0 3.603 2.681 -2.423 0.00 0.00 C+0 HETATM 83 N UNK 0 3.280 3.183 -1.200 0.00 0.00 N+0 HETATM 84 O UNK 0 3.011 3.025 -3.440 0.00 0.00 O+0 HETATM 85 C UNK 0 4.767 0.032 -5.937 0.00 0.00 C+0 HETATM 86 O UNK 0 5.372 0.793 -6.677 0.00 0.00 O+0 HETATM 87 O UNK 0 4.578 -1.248 -6.318 0.00 0.00 O+0 HETATM 88 H UNK 0 0.988 0.460 -8.732 0.00 0.00 H+0 HETATM 89 H UNK 0 0.984 -1.300 -8.518 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.503 -0.466 -8.983 0.00 0.00 H+0 HETATM 91 H UNK 0 -0.556 -1.087 -6.586 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.256 1.950 -6.890 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.664 1.028 -7.442 0.00 0.00 H+0 HETATM 94 H UNK 0 -1.280 1.082 -5.731 0.00 0.00 H+0 HETATM 95 H UNK 0 1.884 0.739 -6.323 0.00 0.00 H+0 HETATM 96 H UNK 0 1.937 -1.023 -6.336 0.00 0.00 H+0 HETATM 97 H UNK 0 0.195 -0.811 -4.364 0.00 0.00 H+0 HETATM 98 H UNK 0 1.648 1.777 -3.905 0.00 0.00 H+0 HETATM 99 H UNK 0 0.626 2.968 -2.072 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.194 3.591 -4.457 0.00 0.00 H+0 HETATM 101 H UNK 0 0.532 3.739 -4.396 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.478 5.516 -2.943 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.479 5.895 -4.331 0.00 0.00 H+0 HETATM 104 H UNK 0 1.585 5.401 -2.776 0.00 0.00 H+0 HETATM 105 H UNK 0 0.705 6.927 -2.656 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.538 5.106 -0.910 0.00 0.00 H+0 HETATM 107 H UNK 0 2.474 6.678 -0.987 0.00 0.00 H+0 HETATM 108 H UNK 0 0.467 6.703 1.848 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.700 5.651 1.109 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.134 2.531 -0.700 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.765 4.211 -0.445 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.326 1.582 0.830 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.502 3.083 3.591 0.00 0.00 H+0 HETATM 114 H UNK 0 0.057 2.912 2.169 0.00 0.00 H+0 HETATM 115 H UNK 0 1.984 3.175 5.197 0.00 0.00 H+0 HETATM 116 H UNK 0 3.105 1.740 3.972 0.00 0.00 H+0 HETATM 117 H UNK 0 3.662 0.307 2.443 0.00 0.00 H+0 HETATM 118 H UNK 0 4.739 2.042 1.486 0.00 0.00 H+0 HETATM 119 H UNK 0 3.158 -0.955 0.360 0.00 0.00 H+0 HETATM 120 H UNK 0 1.073 0.775 -0.303 0.00 0.00 H+0 HETATM 121 H UNK 0 0.768 -0.085 2.035 0.00 0.00 H+0 HETATM 122 H UNK 0 1.084 -1.785 3.434 0.00 0.00 H+0 HETATM 123 H UNK 0 2.747 -1.537 2.991 0.00 0.00 H+0 HETATM 124 H UNK 0 2.325 -3.846 3.145 0.00 0.00 H+0 HETATM 125 H UNK 0 0.869 -3.780 2.188 0.00 0.00 H+0 HETATM 126 H UNK 0 3.622 -3.141 0.997 0.00 0.00 H+0 HETATM 127 H UNK 0 3.066 -4.794 1.168 0.00 0.00 H+0 HETATM 128 H UNK 0 2.278 -2.930 -0.837 0.00 0.00 H+0 HETATM 129 H UNK 0 0.953 -5.616 0.871 0.00 0.00 H+0 HETATM 130 H UNK 0 1.025 -3.420 -2.417 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.048 -4.783 -2.334 0.00 0.00 H+0 HETATM 132 H UNK 0 0.307 -2.474 0.448 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.928 -1.212 -0.046 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.972 -1.976 -2.228 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.472 -2.911 -2.080 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.546 -1.177 -2.332 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.482 -3.788 -0.036 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.273 -4.850 2.012 0.00 0.00 H+0 HETATM 139 H UNK 0 -4.327 -5.114 1.979 0.00 0.00 H+0 HETATM 140 H UNK 0 -3.150 -6.451 1.963 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.284 -5.372 0.582 0.00 0.00 H+0 HETATM 142 H UNK 0 -3.253 -3.926 4.172 0.00 0.00 H+0 HETATM 143 H UNK 0 -1.574 -2.608 4.057 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.620 -6.444 3.878 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.432 -7.425 5.180 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.191 -6.359 4.013 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.017 -5.830 5.685 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.303 -5.273 5.596 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.760 -4.916 6.519 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.067 -7.344 6.991 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.037 -8.373 4.989 0.00 0.00 H+0 HETATM 152 H UNK 0 0.547 -7.707 5.426 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.216 -8.943 6.440 0.00 0.00 H+0 HETATM 154 H UNK 0 0.733 -6.308 7.654 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.145 -7.584 8.515 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.756 -5.925 8.537 0.00 0.00 H+0 HETATM 157 H UNK 0 1.617 4.771 2.619 0.00 0.00 H+0 HETATM 158 H UNK 0 1.420 5.663 5.534 0.00 0.00 H+0 HETATM 159 H UNK 0 0.125 5.642 4.327 0.00 0.00 H+0 HETATM 160 H UNK 0 1.467 6.761 4.144 0.00 0.00 H+0 HETATM 161 H UNK 0 3.577 6.149 3.503 0.00 0.00 H+0 HETATM 162 H UNK 0 3.742 5.202 5.807 0.00 0.00 H+0 HETATM 163 H UNK 0 4.281 3.653 5.128 0.00 0.00 H+0 HETATM 164 H UNK 0 5.257 5.098 4.902 0.00 0.00 H+0 HETATM 165 H UNK 0 4.431 4.696 0.419 0.00 0.00 H+0 HETATM 166 H UNK 0 3.315 5.806 1.112 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.395 0.444 2.564 0.00 0.00 H+0 HETATM 168 H UNK 0 -3.207 1.177 4.910 0.00 0.00 H+0 HETATM 169 H UNK 0 -2.719 -0.458 4.499 0.00 0.00 H+0 HETATM 170 H UNK 0 -1.493 0.706 5.005 0.00 0.00 H+0 HETATM 171 H UNK 0 -3.428 -0.398 2.347 0.00 0.00 H+0 HETATM 172 H UNK 0 -4.872 1.510 -1.411 0.00 0.00 H+0 HETATM 173 H UNK 0 -5.632 1.805 0.952 0.00 0.00 H+0 HETATM 174 H UNK 0 -6.124 3.475 0.585 0.00 0.00 H+0 HETATM 175 H UNK 0 -6.961 2.128 -0.174 0.00 0.00 H+0 HETATM 176 H UNK 0 -5.032 3.352 -2.788 0.00 0.00 H+0 HETATM 177 H UNK 0 4.050 -2.703 -3.179 0.00 0.00 H+0 HETATM 178 H UNK 0 4.729 -1.359 -2.244 0.00 0.00 H+0 HETATM 179 H UNK 0 5.400 -1.775 -3.845 0.00 0.00 H+0 HETATM 180 H UNK 0 3.342 1.091 -4.836 0.00 0.00 H+0 HETATM 181 H UNK 0 6.082 0.556 -3.609 0.00 0.00 H+0 HETATM 182 H UNK 0 5.526 2.051 -4.327 0.00 0.00 H+0 HETATM 183 H UNK 0 4.378 0.812 -1.771 0.00 0.00 H+0 HETATM 184 H UNK 0 5.564 2.110 -1.856 0.00 0.00 H+0 HETATM 185 H UNK 0 3.579 2.687 -0.363 0.00 0.00 H+0 HETATM 186 H UNK 0 2.517 3.841 -1.083 0.00 0.00 H+0 HETATM 187 H UNK 0 5.008 -1.304 -7.198 0.00 0.00 H+0 CONECT 1 2 88 89 90 CONECT 2 4 1 3 91 CONECT 3 2 92 93 94 CONECT 4 5 2 95 96 CONECT 5 6 75 4 97 CONECT 6 7 5 98 CONECT 7 9 6 8 CONECT 8 7 CONECT 9 17 7 10 99 CONECT 10 9 11 100 101 CONECT 11 10 12 102 103 CONECT 12 11 13 104 105 CONECT 13 14 12 106 CONECT 14 13 15 16 CONECT 15 14 107 CONECT 16 14 108 109 CONECT 17 18 9 110 CONECT 18 20 17 19 CONECT 19 18 CONECT 20 18 72 21 111 CONECT 21 22 20 112 CONECT 22 23 24 21 CONECT 23 22 CONECT 24 69 22 25 113 CONECT 25 26 24 114 CONECT 26 28 25 27 CONECT 27 26 CONECT 28 26 62 29 115 CONECT 29 30 28 116 CONECT 30 31 32 29 CONECT 31 30 CONECT 32 30 33 34 117 CONECT 33 32 118 CONECT 34 35 36 32 119 CONECT 35 34 120 CONECT 36 44 34 37 121 CONECT 37 36 38 122 123 CONECT 38 39 37 124 125 CONECT 39 38 40 126 127 CONECT 40 39 41 128 CONECT 41 40 43 42 CONECT 42 41 129 CONECT 43 41 130 131 CONECT 44 36 45 132 CONECT 45 44 47 46 CONECT 46 45 CONECT 47 45 49 48 133 CONECT 48 47 134 135 136 CONECT 49 47 50 137 CONECT 50 49 52 51 CONECT 51 50 CONECT 52 50 53 54 138 CONECT 53 52 139 140 141 CONECT 54 52 56 55 142 CONECT 55 54 143 CONECT 56 54 58 57 144 CONECT 57 56 145 146 147 CONECT 58 56 59 148 149 CONECT 59 58 60 61 150 CONECT 60 59 151 152 153 CONECT 61 59 154 155 156 CONECT 62 28 64 63 157 CONECT 63 62 158 159 160 CONECT 64 62 66 65 161 CONECT 65 64 162 163 164 CONECT 66 64 67 68 CONECT 67 66 165 166 CONECT 68 66 CONECT 69 24 71 70 167 CONECT 70 69 168 169 170 CONECT 71 69 171 CONECT 72 20 74 73 172 CONECT 73 72 173 174 175 CONECT 74 72 176 CONECT 75 5 76 77 CONECT 76 75 CONECT 77 75 79 78 CONECT 78 77 177 178 179 CONECT 79 77 85 80 180 CONECT 80 79 81 181 182 CONECT 81 80 82 183 184 CONECT 82 81 83 84 CONECT 83 82 185 186 CONECT 84 82 CONECT 85 79 87 86 CONECT 86 85 CONECT 87 85 187 CONECT 88 1 CONECT 89 1 CONECT 90 1 CONECT 91 2 CONECT 92 3 CONECT 93 3 CONECT 94 3 CONECT 95 4 CONECT 96 4 CONECT 97 5 CONECT 98 6 CONECT 99 9 CONECT 100 10 CONECT 101 10 CONECT 102 11 CONECT 103 11 CONECT 104 12 CONECT 105 12 CONECT 106 13 CONECT 107 15 CONECT 108 16 CONECT 109 16 CONECT 110 17 CONECT 111 20 CONECT 112 21 CONECT 113 24 CONECT 114 25 CONECT 115 28 CONECT 116 29 CONECT 117 32 CONECT 118 33 CONECT 119 34 CONECT 120 35 CONECT 121 36 CONECT 122 37 CONECT 123 37 CONECT 124 38 CONECT 125 38 CONECT 126 39 CONECT 127 39 CONECT 128 40 CONECT 129 42 CONECT 130 43 CONECT 131 43 CONECT 132 44 CONECT 133 47 CONECT 134 48 CONECT 135 48 CONECT 136 48 CONECT 137 49 CONECT 138 52 CONECT 139 53 CONECT 140 53 CONECT 141 53 CONECT 142 54 CONECT 143 55 CONECT 144 56 CONECT 145 57 CONECT 146 57 CONECT 147 57 CONECT 148 58 CONECT 149 58 CONECT 150 59 CONECT 151 60 CONECT 152 60 CONECT 153 60 CONECT 154 61 CONECT 155 61 CONECT 156 61 CONECT 157 62 CONECT 158 63 CONECT 159 63 CONECT 160 63 CONECT 161 64 CONECT 162 65 CONECT 163 65 CONECT 164 65 CONECT 165 67 CONECT 166 67 CONECT 167 69 CONECT 168 70 CONECT 169 70 CONECT 170 70 CONECT 171 71 CONECT 172 72 CONECT 173 73 CONECT 174 73 CONECT 175 73 CONECT 176 74 CONECT 177 78 CONECT 178 78 CONECT 179 78 CONECT 180 79 CONECT 181 80 CONECT 182 80 CONECT 183 81 CONECT 184 81 CONECT 185 83 CONECT 186 83 CONECT 187 87 MASTER 0 0 0 0 0 0 0 0 187 0 372 0 END SMILES for NP0029612 (callipeltin G)[H]OC(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C(=O)N([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H] INCHI for NP0029612 (callipeltin G)InChI=1S/C54H100N16O17/c1-23(2)21-25(5)40(74)28(8)44(78)63-29(9)45(79)64-32(15-13-19-61-53(57)58)41(75)42(76)50(84)67-37(26(6)27(7)43(56)77)47(81)68-39(31(11)72)49(83)69-38(30(10)71)48(82)65-33(16-14-20-62-54(59)60)46(80)66-34(22-24(3)4)51(85)70(12)35(52(86)87)17-18-36(55)73/h23-35,37-42,71-72,74-76H,13-22H2,1-12H3,(H2,55,73)(H2,56,77)(H,63,78)(H,64,79)(H,65,82)(H,66,80)(H,67,84)(H,68,81)(H,69,83)(H,86,87)(H4,57,58,61)(H4,59,60,62)/t25-,26+,27-,28-,29-,30-,31-,32+,33-,34+,35+,37+,38-,39-,40-,41-,42-/m1/s1 3D Structure for NP0029612 (callipeltin G) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C54H100N16O17 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1245.4890 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1244.74524 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-[(2S)-2-[(2R)-5-carbamimidamido-2-[(2R,3R)-2-[(2R,3R)-2-[(2S,3S,4R)-2-[(2R,3R,4S)-7-carbamimidamido-2,3-dihydroxy-4-[(2R)-2-[(2R,3R,4R)-3-hydroxy-2,4,6-trimethylheptanamido]propanamido]heptanamido]-4-carbamoyl-3,4-dimethylbutanamido]-3-hydroxybutanamido]-3-hydroxybutanamido]pentanamido]-N,4-dimethylpentanamido]-4-carbamoylbutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-[(2S)-2-[(2R)-5-carbamimidamido-2-[(2R,3R)-2-[(2R,3R)-2-[(2S,3S,4R)-2-[(2R,3R,4S)-7-carbamimidamido-2,3-dihydroxy-4-[(2R)-2-[(2R,3R,4R)-3-hydroxy-2,4,6-trimethylheptanamido]propanamido]heptanamido]-4-carbamoyl-3,4-dimethylbutanamido]-3-hydroxybutanamido]-3-hydroxybutanamido]pentanamido]-N,4-dimethylpentanamido]-4-carbamoylbutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C(=O)N([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H100N16O17/c1-23(2)21-25(5)40(74)28(8)44(78)63-29(9)45(79)64-32(15-13-19-61-53(57)58)41(75)42(76)50(84)67-37(26(6)27(7)43(56)77)47(81)68-39(31(11)72)49(83)69-38(30(10)71)48(82)65-33(16-14-20-62-54(59)60)46(80)66-34(22-24(3)4)51(85)70(12)35(52(86)87)17-18-36(55)73/h23-35,37-42,71-72,74-76H,13-22H2,1-12H3,(H2,55,73)(H2,56,77)(H,63,78)(H,64,79)(H,65,82)(H,66,80)(H,67,84)(H,68,81)(H,69,83)(H,86,87)(H4,57,58,61)(H4,59,60,62)/t25-,26+,27-,28-,29-,30-,31-,32+,33-,34+,35+,37+,38-,39-,40-,41-,42-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LJTJFNGELXJHRC-PHLQSJNBSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Peptidomimetics | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Hybrid peptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Hybrid peptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic acyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 9753818 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 11579052 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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