Showing NP-Card for QN-Triostin A (NP0021727)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 07:00:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:37:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0021727 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | QN-Triostin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | QN-Triostin A is found in Streptomyces sp. It was first documented in 1968 (PMID: 5708318). Based on a literature review a significant number of articles have been published on QN-Triostin A (PMID: 34340252) (PMID: 34337505) (PMID: 34369645) (PMID: 34364329). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0021727 (QN-Triostin A)Mrv1652307042108013D 140145 0 0 0 0 999 V2000 3.5649 3.4536 0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9270 2.2306 0.8705 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9496 1.5092 1.5994 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5934 0.3302 1.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7725 -0.6555 1.9705 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0982 0.1762 -0.2422 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5338 0.4167 -0.1915 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1370 1.4958 -0.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 2.2427 -1.5835 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5786 1.7373 -0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1346 2.6667 -1.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4588 2.9566 -1.6812 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2704 2.3125 -0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6222 2.6237 -0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4789 1.9873 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9577 1.0361 0.9288 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6166 0.7460 0.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7541 1.3772 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3881 1.0810 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8245 -1.2804 -0.6470 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5678 -1.3295 -1.2318 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9477 -2.3233 -1.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4317 -2.1105 -3.0177 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8810 -3.6867 -1.3382 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1758 -4.3629 -1.6591 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2925 -5.7853 -1.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7053 -4.1591 -3.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6823 -4.3888 -1.7502 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9034 -5.6120 -2.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3555 -4.0445 -1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3935 -4.0382 -2.5674 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -3.6901 -0.2539 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2802 -4.0231 1.0357 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3179 -2.5043 2.0674 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2448 -0.8782 1.1388 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0878 0.1876 0.3023 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2778 1.4514 1.0073 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5051 2.5039 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2466 2.4839 -1.0617 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4947 3.5148 0.0467 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2567 4.7097 -0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6770 3.4536 0.8447 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0966 4.8165 1.4036 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9800 5.3575 2.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2720 4.5465 2.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8585 2.9450 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0151 3.4410 -1.0714 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7581 2.0255 0.5392 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5092 0.7730 1.1148 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3236 -0.2297 0.2731 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5317 0.4137 -0.2044 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7842 -0.0609 0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8455 -1.0474 1.0073 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0310 0.5537 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1016 1.6879 -0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2694 2.2311 -1.3763 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4336 1.6680 -1.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6438 2.2281 -1.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8392 1.6586 -1.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7983 0.5187 -0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6011 -0.0330 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4045 0.5298 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2234 -0.0423 0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4295 -0.6219 -0.8589 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5866 0.0021 -1.9666 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4343 -1.6264 -0.7795 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5598 -2.8223 -0.0110 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1082 -2.5175 1.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8829 -3.9872 -0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5552 -4.6343 -1.4726 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6060 -4.4964 -0.3052 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4197 -5.9187 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6359 1.9111 2.0191 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2055 1.6216 3.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8423 2.5819 1.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 3.6079 2.5749 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8634 4.3170 0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4923 3.6885 0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8934 3.1995 -0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5766 1.5889 0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2342 1.8961 2.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6088 0.9032 -0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0815 -0.2652 0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5100 3.2002 -2.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9925 3.3667 -1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5428 2.2085 0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6686 0.5652 1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2614 0.0082 1.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9879 0.3445 0.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6540 -1.5561 -1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8336 -1.8708 0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8958 -3.5924 -0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9392 -3.8138 -0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2977 -6.5521 -1.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2903 -5.9425 -0.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5618 -5.9489 -0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6706 -3.5603 -3.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0455 -3.6065 -3.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0419 -5.1477 -3.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9239 -6.5147 -1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9863 -5.8003 -3.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7024 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12.9577 1.0361 0.9288 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6166 0.7460 0.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7541 1.3772 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3881 1.0810 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8245 -1.2804 -0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5678 -1.3295 -1.2318 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9477 -2.3233 -1.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4317 -2.1105 -3.0177 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8810 -3.6867 -1.3382 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1758 -4.3629 -1.6591 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2925 -5.7853 -1.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7053 -4.1591 -3.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6823 -4.3888 -1.7502 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9034 -5.6120 -2.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3555 -4.0445 -1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3935 -4.0382 -2.5674 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -3.6901 -0.2539 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2802 -4.0231 1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3179 -2.5043 2.0674 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2448 -0.8782 1.1388 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0878 0.1876 0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2778 1.4514 1.0073 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5051 2.5039 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2466 2.4839 -1.0617 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4947 3.5148 0.0467 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2567 4.7097 -0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6770 3.4536 0.8447 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0966 4.8165 1.4036 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9800 5.3575 2.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2720 4.5465 2.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8585 2.9450 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0151 3.4410 -1.0714 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7581 2.0255 0.5392 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5092 0.7730 1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3236 -0.2297 0.2731 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5317 0.4137 -0.2044 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7842 -0.0609 0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8455 -1.0474 1.0073 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0310 0.5537 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1016 1.6879 -0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2694 2.2311 -1.3763 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4336 1.6680 -1.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6438 2.2281 -1.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8392 1.6586 -1.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7983 0.5187 -0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6011 -0.0330 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4045 0.5298 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2234 -0.0423 0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4295 -0.6219 -0.8589 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5866 0.0021 -1.9666 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4343 -1.6264 -0.7795 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5598 -2.8223 -0.0110 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1082 -2.5175 1.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8829 -3.9872 -0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5552 -4.6343 -1.4726 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6060 -4.4964 -0.3052 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4197 -5.9187 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6359 1.9111 2.0191 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2055 1.6216 3.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8423 2.5819 1.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 3.6079 2.5749 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8634 4.3170 0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4923 3.6885 0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8934 3.1995 -0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5766 1.5889 0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2342 1.8961 2.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6088 0.9032 -0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0815 -0.2652 0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5100 3.2002 -2.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9925 3.3667 -1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5428 2.2085 0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6686 0.5652 1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2614 0.0082 1.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9879 0.3445 0.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6540 -1.5561 -1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8336 -1.8708 0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8958 -3.5924 -0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9392 -3.8138 -0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2977 -6.5521 -1.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2903 -5.9425 -0.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5618 -5.9489 -0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6706 -3.5603 -3.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0455 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-0.8128 2.1040 3.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0664 0.5341 3.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 6 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 24 28 1 0 28 29 1 0 28 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 43 44 1 0 43 45 1 0 42 46 1 0 46 47 2 0 46 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 2 0 52 54 1 0 54 55 2 0 55 56 1 0 56 57 2 0 57 58 1 0 58 59 2 0 59 60 1 0 60 61 2 0 61 62 1 0 62 63 2 0 50 64 1 0 64 65 2 0 64 66 1 0 66 67 1 0 67 68 1 0 67 69 1 0 69 70 2 0 69 71 1 0 71 72 1 0 37 73 1 0 73 74 1 0 73 75 1 0 75 76 2 0 75 2 1 0 19 10 1 0 71 32 1 0 18 13 1 0 63 54 1 0 62 57 1 0 1 77 1 0 1 78 1 0 1 79 1 0 2 80 1 6 3 81 1 0 6 82 1 6 7 83 1 0 11 84 1 0 14 85 1 0 15 86 1 0 16 87 1 0 17 88 1 0 19 89 1 0 20 90 1 0 20 91 1 0 24 92 1 1 25 93 1 1 26 94 1 0 26 95 1 0 26 96 1 0 27 97 1 0 27 98 1 0 27 99 1 0 29100 1 0 29101 1 0 29102 1 0 32103 1 1 33104 1 0 33105 1 0 36106 1 0 36107 1 0 37108 1 1 41109 1 0 41110 1 0 41111 1 0 42112 1 1 43113 1 6 44114 1 0 44115 1 0 44116 1 0 45117 1 0 45118 1 0 45119 1 0 49120 1 0 49121 1 0 50122 1 1 51123 1 0 55124 1 0 58125 1 0 59126 1 0 60127 1 0 61128 1 0 63129 1 0 66130 1 0 67131 1 1 68132 1 0 68133 1 0 68134 1 0 72135 1 0 72136 1 0 72137 1 0 74138 1 0 74139 1 0 74140 1 0 M END 3D SDF for NP0021727 (QN-Triostin A)Mrv1652307042108013D 140145 0 0 0 0 999 V2000 3.5649 3.4536 0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9270 2.2306 0.8705 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9496 1.5092 1.5994 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5934 0.3302 1.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7725 -0.6555 1.9705 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0982 0.1762 -0.2422 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5338 0.4167 -0.1915 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1370 1.4958 -0.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 2.2427 -1.5835 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5786 1.7373 -0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1346 2.6667 -1.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4588 2.9566 -1.6812 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2704 2.3125 -0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6222 2.6237 -0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4789 1.9873 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9577 1.0361 0.9288 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6166 0.7460 0.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7541 1.3772 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3881 1.0810 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8245 -1.2804 -0.6470 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5678 -1.3295 -1.2318 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9477 -2.3233 -1.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4317 -2.1105 -3.0177 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8810 -3.6867 -1.3382 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1758 -4.3629 -1.6591 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2925 -5.7853 -1.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7053 -4.1591 -3.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6823 -4.3888 -1.7502 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9034 -5.6120 -2.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3555 -4.0445 -1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3935 -4.0382 -2.5674 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -3.6901 -0.2539 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2802 -4.0231 1.0357 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3179 -2.5043 2.0674 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2448 -0.8782 1.1388 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0878 0.1876 0.3023 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2778 1.4514 1.0073 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5051 2.5039 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2466 2.4839 -1.0617 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4947 3.5148 0.0467 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2567 4.7097 -0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6770 3.4536 0.8447 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0966 4.8165 1.4036 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9800 5.3575 2.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2720 4.5465 2.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8585 2.9450 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0151 3.4410 -1.0714 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7581 2.0255 0.5392 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5092 0.7730 1.1148 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3236 -0.2297 0.2731 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5317 0.4137 -0.2044 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7842 -0.0609 0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8455 -1.0474 1.0073 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0310 0.5537 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1016 1.6879 -0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2694 2.2311 -1.3763 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4336 1.6680 -1.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6438 2.2281 -1.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8392 1.6586 -1.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7983 0.5187 -0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6011 -0.0330 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4045 0.5298 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2234 -0.0423 0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4295 -0.6219 -0.8589 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5866 0.0021 -1.9666 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4343 -1.6264 -0.7795 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5598 -2.8223 -0.0110 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1082 -2.5175 1.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8829 -3.9872 -0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5552 -4.6343 -1.4726 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0 0 0 0 0 -2.5624 2.8116 1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4141 5.5224 0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0745 4.8572 3.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9826 5.1532 1.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1380 6.4667 2.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9591 3.7797 3.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1584 4.2630 1.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4901 5.4757 2.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4534 0.4763 0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8366 0.7089 2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5901 -1.0555 0.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4918 1.2223 -0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1779 2.1663 -1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6582 3.1244 -2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7918 2.1039 -1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7501 0.0618 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5616 -0.9352 0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2073 -0.9363 0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5540 -1.4537 -1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6693 -3.0334 0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5758 -3.4181 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39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 42 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 50 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 69 70 2 0 0 0 0 69 71 1 0 0 0 0 71 72 1 0 0 0 0 37 73 1 0 0 0 0 73 74 1 0 0 0 0 73 75 1 0 0 0 0 75 76 2 0 0 0 0 75 2 1 0 0 0 0 19 10 1 0 0 0 0 71 32 1 0 0 0 0 18 13 1 0 0 0 0 63 54 1 0 0 0 0 62 57 1 0 0 0 0 1 77 1 0 0 0 0 1 78 1 0 0 0 0 1 79 1 0 0 0 0 2 80 1 6 0 0 0 3 81 1 0 0 0 0 6 82 1 6 0 0 0 7 83 1 0 0 0 0 11 84 1 0 0 0 0 14 85 1 0 0 0 0 15 86 1 0 0 0 0 16 87 1 0 0 0 0 17 88 1 0 0 0 0 19 89 1 0 0 0 0 20 90 1 0 0 0 0 20 91 1 0 0 0 0 24 92 1 1 0 0 0 25 93 1 1 0 0 0 26 94 1 0 0 0 0 26 95 1 0 0 0 0 26 96 1 0 0 0 0 27 97 1 0 0 0 0 27 98 1 0 0 0 0 27 99 1 0 0 0 0 29100 1 0 0 0 0 29101 1 0 0 0 0 29102 1 0 0 0 0 32103 1 1 0 0 0 33104 1 0 0 0 0 33105 1 0 0 0 0 36106 1 0 0 0 0 36107 1 0 0 0 0 37108 1 1 0 0 0 41109 1 0 0 0 0 41110 1 0 0 0 0 41111 1 0 0 0 0 42112 1 1 0 0 0 43113 1 6 0 0 0 44114 1 0 0 0 0 44115 1 0 0 0 0 44116 1 0 0 0 0 45117 1 0 0 0 0 45118 1 0 0 0 0 45119 1 0 0 0 0 49120 1 0 0 0 0 49121 1 0 0 0 0 50122 1 1 0 0 0 51123 1 0 0 0 0 55124 1 0 0 0 0 58125 1 0 0 0 0 59126 1 0 0 0 0 60127 1 0 0 0 0 61128 1 0 0 0 0 63129 1 0 0 0 0 66130 1 0 0 0 0 67131 1 1 0 0 0 68132 1 0 0 0 0 68133 1 0 0 0 0 68134 1 0 0 0 0 72135 1 0 0 0 0 72136 1 0 0 0 0 72137 1 0 0 0 0 74138 1 0 0 0 0 74139 1 0 0 0 0 74140 1 0 0 0 0 M END > <DATABASE_ID> NP0021727 > <DATABASE_NAME> NP-MRD > <SMILES> [H]N(C(=O)C1=C([H])N=C2C([H])=C([H])C([H])=C([H])C2=C1[H])[C@@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N(C([H])([H])[H])[C@]2([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)OC([H])([H])[C@]([H])(N([H])C(=O)C3=C([H])N=C4C([H])=C([H])C([H])=C([H])C4=C3[H])C(=O)N([H])[C@@]([H])(C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)OC1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])SSC2([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C52H64N10O12S2/c1-27(2)41-51(71)73-23-37(57-43(63)33-19-31-15-11-13-17-35(31)53-21-33)45(65)55-30(6)48(68)60(8)40-26-76-75-25-39(49(69)61(41)9)59(7)47(67)29(5)56-46(66)38(24-74-52(72)42(28(3)4)62(10)50(40)70)58-44(64)34-20-32-16-12-14-18-36(32)54-22-34/h11-22,27-30,37-42H,23-26H2,1-10H3,(H,55,65)(H,56,66)(H,57,63)(H,58,64)/t29-,30-,37-,38+,39-,40+,41+,42+/m1/s1 > <INCHI_KEY> LZFWSUQFHUIRQQ-UHFFFAOYSA-N > <FORMULA> C52H64N10O12S2 > <MOLECULAR_WEIGHT> 1085.26 > <EXACT_MASS> 1084.414659889 > <JCHEM_ACCEPTOR_COUNT> 12 > <JCHEM_ATOM_COUNT> 140 > <JCHEM_AVERAGE_POLARIZABILITY> 113.95156145758574 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> N-[(1S,4R,7S,11S,14R,17R,20R,24S)-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-11,24-bis(propan-2-yl)-20-(quinoline-3-amido)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexaazabicyclo[12.12.4]triacontan-7-yl]quinoline-3-carboxamide > <ALOGPS_LOGP> 3.00 > <JCHEM_LOGP> 0.9741702700000028 > <ALOGPS_LOGS> -5.27 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.296232989900417 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.694535073458177 > <JCHEM_PKA_STRONGEST_BASIC> 3.3211367234501337 > <JCHEM_POLAR_SURFACE_AREA> 276.02 > <JCHEM_REFRACTIVITY> 280.4084000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.80e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> N-[(1S,4R,7S,11S,14R,17R,20R,24S)-11,24-diisopropyl-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-20-(quinoline-3-amido)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexaazabicyclo[12.12.4]triacontan-7-yl]quinoline-3-carboxamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0021727 (QN-Triostin A)RDKit 3D 140145 0 0 0 0 0 0 0 0999 V2000 3.5649 3.4536 0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9270 2.2306 0.8705 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9496 1.5092 1.5994 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5934 0.3302 1.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7725 -0.6555 1.9705 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0982 0.1762 -0.2422 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5338 0.4167 -0.1915 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1370 1.4958 -0.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 2.2427 -1.5835 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5786 1.7373 -0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1346 2.6667 -1.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4588 2.9566 -1.6812 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2704 2.3125 -0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6222 2.6237 -0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4789 1.9873 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9577 1.0361 0.9288 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6166 0.7460 0.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7541 1.3772 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3881 1.0810 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8245 -1.2804 -0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5678 -1.3295 -1.2318 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9477 -2.3233 -1.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4317 -2.1105 -3.0177 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8810 -3.6867 -1.3382 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1758 -4.3629 -1.6591 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2925 -5.7853 -1.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7053 -4.1591 -3.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6823 -4.3888 -1.7502 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9034 -5.6120 -2.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3555 -4.0445 -1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3935 -4.0382 -2.5674 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -3.6901 -0.2539 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2802 -4.0231 1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3179 -2.5043 2.0674 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2448 -0.8782 1.1388 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0878 0.1876 0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2778 1.4514 1.0073 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5051 2.5039 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2466 2.4839 -1.0617 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4947 3.5148 0.0467 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2567 4.7097 -0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6770 3.4536 0.8447 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0966 4.8165 1.4036 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9800 5.3575 2.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2720 4.5465 2.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8585 2.9450 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0151 3.4410 -1.0714 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7581 2.0255 0.5392 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5092 0.7730 1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3236 -0.2297 0.2731 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5317 0.4137 -0.2044 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7842 -0.0609 0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8455 -1.0474 1.0073 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0310 0.5537 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1016 1.6879 -0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2694 2.2311 -1.3763 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4336 1.6680 -1.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6438 2.2281 -1.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8392 1.6586 -1.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7983 0.5187 -0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6011 -0.0330 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4045 0.5298 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2234 -0.0423 0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4295 -0.6219 -0.8589 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5866 0.0021 -1.9666 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4343 -1.6264 -0.7795 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5598 -2.8223 -0.0110 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1082 -2.5175 1.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8829 -3.9872 -0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5552 -4.6343 -1.4726 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6060 -4.4964 -0.3052 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4197 -5.9187 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6359 1.9111 2.0191 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2055 1.6216 3.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8423 2.5819 1.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 3.6079 2.5749 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8634 4.3170 0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4923 3.6885 0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8934 3.1995 -0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5766 1.5889 0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2342 1.8961 2.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6088 0.9032 -0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0815 -0.2652 0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5100 3.2002 -2.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9925 3.3667 -1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5428 2.2085 0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6686 0.5652 1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2614 0.0082 1.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9879 0.3445 0.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6540 -1.5561 -1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8336 -1.8708 0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8958 -3.5924 -0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9392 -3.8138 -0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2977 -6.5521 -1.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2903 -5.9425 -0.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5618 -5.9489 -0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6706 -3.5603 -3.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0455 -3.6065 -3.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0419 -5.1477 -3.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9239 -6.5147 -1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9863 -5.8003 -3.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7024 -5.5046 -3.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6174 -2.6153 -0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2260 -4.5529 1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3870 -4.7173 1.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3999 0.3963 -0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8665 -0.3792 0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2883 1.3011 1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6973 4.4641 -1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1605 4.8996 -0.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7034 5.6135 -0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5624 2.8116 1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4141 5.5224 0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0745 4.8572 3.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9826 5.1532 1.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1380 6.4667 2.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9591 3.7797 3.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1584 4.2630 1.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4901 5.4757 2.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4534 0.4763 0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8366 0.7089 2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5901 -1.0555 0.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4918 1.2223 -0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1779 2.1663 -1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6582 3.1244 -2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7918 2.1039 -1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7501 0.0618 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5616 -0.9352 0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2073 -0.9363 0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5540 -1.4537 -1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6693 -3.0334 0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5758 -3.4181 1.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4685 -1.6369 1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9573 -2.3517 2.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6700 -6.1762 1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0713 -6.4990 -0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3837 -6.2470 -0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8821 1.9981 4.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8128 2.1040 3.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0664 0.5341 3.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 6 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 24 28 1 0 28 29 1 0 28 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 43 44 1 0 43 45 1 0 42 46 1 0 46 47 2 0 46 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 2 0 52 54 1 0 54 55 2 0 55 56 1 0 56 57 2 0 57 58 1 0 58 59 2 0 59 60 1 0 60 61 2 0 61 62 1 0 62 63 2 0 50 64 1 0 64 65 2 0 64 66 1 0 66 67 1 0 67 68 1 0 67 69 1 0 69 70 2 0 69 71 1 0 71 72 1 0 37 73 1 0 73 74 1 0 73 75 1 0 75 76 2 0 75 2 1 0 19 10 1 0 71 32 1 0 18 13 1 0 63 54 1 0 62 57 1 0 1 77 1 0 1 78 1 0 1 79 1 0 2 80 1 6 3 81 1 0 6 82 1 6 7 83 1 0 11 84 1 0 14 85 1 0 15 86 1 0 16 87 1 0 17 88 1 0 19 89 1 0 20 90 1 0 20 91 1 0 24 92 1 1 25 93 1 1 26 94 1 0 26 95 1 0 26 96 1 0 27 97 1 0 27 98 1 0 27 99 1 0 29100 1 0 29101 1 0 29102 1 0 32103 1 1 33104 1 0 33105 1 0 36106 1 0 36107 1 0 37108 1 1 41109 1 0 41110 1 0 41111 1 0 42112 1 1 43113 1 6 44114 1 0 44115 1 0 44116 1 0 45117 1 0 45118 1 0 45119 1 0 49120 1 0 49121 1 0 50122 1 1 51123 1 0 55124 1 0 58125 1 0 59126 1 0 60127 1 0 61128 1 0 63129 1 0 66130 1 0 67131 1 1 68132 1 0 68133 1 0 68134 1 0 72135 1 0 72136 1 0 72137 1 0 74138 1 0 74139 1 0 74140 1 0 M END PDB for NP0021727 (QN-Triostin A)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 3.565 3.454 0.275 0.00 0.00 C+0 HETATM 2 C UNK 0 2.927 2.231 0.871 0.00 0.00 C+0 HETATM 3 N UNK 0 3.950 1.509 1.599 0.00 0.00 N+0 HETATM 4 C UNK 0 4.593 0.330 1.170 0.00 0.00 C+0 HETATM 5 O UNK 0 4.773 -0.656 1.970 0.00 0.00 O+0 HETATM 6 C UNK 0 5.098 0.176 -0.242 0.00 0.00 C+0 HETATM 7 N UNK 0 6.534 0.417 -0.192 0.00 0.00 N+0 HETATM 8 C UNK 0 7.137 1.496 -0.899 0.00 0.00 C+0 HETATM 9 O UNK 0 6.403 2.243 -1.583 0.00 0.00 O+0 HETATM 10 C UNK 0 8.579 1.737 -0.836 0.00 0.00 C+0 HETATM 11 C UNK 0 9.135 2.667 -1.684 0.00 0.00 C+0 HETATM 12 N UNK 0 10.459 2.957 -1.681 0.00 0.00 N+0 HETATM 13 C UNK 0 11.270 2.313 -0.815 0.00 0.00 C+0 HETATM 14 C UNK 0 12.622 2.624 -0.823 0.00 0.00 C+0 HETATM 15 C UNK 0 13.479 1.987 0.051 0.00 0.00 C+0 HETATM 16 C UNK 0 12.958 1.036 0.929 0.00 0.00 C+0 HETATM 17 C UNK 0 11.617 0.746 0.916 0.00 0.00 C+0 HETATM 18 C UNK 0 10.754 1.377 0.047 0.00 0.00 C+0 HETATM 19 C UNK 0 9.388 1.081 0.041 0.00 0.00 C+0 HETATM 20 C UNK 0 4.824 -1.280 -0.647 0.00 0.00 C+0 HETATM 21 O UNK 0 3.568 -1.329 -1.232 0.00 0.00 O+0 HETATM 22 C UNK 0 2.948 -2.323 -1.914 0.00 0.00 C+0 HETATM 23 O UNK 0 2.432 -2.111 -3.018 0.00 0.00 O+0 HETATM 24 C UNK 0 2.881 -3.687 -1.338 0.00 0.00 C+0 HETATM 25 C UNK 0 4.176 -4.363 -1.659 0.00 0.00 C+0 HETATM 26 C UNK 0 4.293 -5.785 -1.146 0.00 0.00 C+0 HETATM 27 C UNK 0 4.705 -4.159 -3.037 0.00 0.00 C+0 HETATM 28 N UNK 0 1.682 -4.389 -1.750 0.00 0.00 N+0 HETATM 29 C UNK 0 1.903 -5.612 -2.562 0.00 0.00 C+0 HETATM 30 C UNK 0 0.356 -4.045 -1.492 0.00 0.00 C+0 HETATM 31 O UNK 0 -0.394 -4.038 -2.567 0.00 0.00 O+0 HETATM 32 C UNK 0 -0.360 -3.690 -0.254 0.00 0.00 C+0 HETATM 33 C UNK 0 0.280 -4.023 1.036 0.00 0.00 C+0 HETATM 34 S UNK 0 0.318 -2.504 2.067 0.00 0.00 S+0 HETATM 35 S UNK 0 1.245 -0.878 1.139 0.00 0.00 S+0 HETATM 36 C UNK 0 0.088 0.188 0.302 0.00 0.00 C+0 HETATM 37 C UNK 0 -0.278 1.451 1.007 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.505 2.504 -0.033 0.00 0.00 C+0 HETATM 39 O UNK 0 0.247 2.484 -1.062 0.00 0.00 O+0 HETATM 40 N UNK 0 -1.495 3.515 0.047 0.00 0.00 N+0 HETATM 41 C UNK 0 -1.257 4.710 -0.783 0.00 0.00 C+0 HETATM 42 C UNK 0 -2.677 3.454 0.845 0.00 0.00 C+0 HETATM 43 C UNK 0 -3.097 4.816 1.404 0.00 0.00 C+0 HETATM 44 C UNK 0 -1.980 5.357 2.269 0.00 0.00 C+0 HETATM 45 C UNK 0 -4.272 4.547 2.342 0.00 0.00 C+0 HETATM 46 C UNK 0 -3.858 2.945 0.097 0.00 0.00 C+0 HETATM 47 O UNK 0 -4.015 3.441 -1.071 0.00 0.00 O+0 HETATM 48 O UNK 0 -4.758 2.026 0.539 0.00 0.00 O+0 HETATM 49 C UNK 0 -4.509 0.773 1.115 0.00 0.00 C+0 HETATM 50 C UNK 0 -5.324 -0.230 0.273 0.00 0.00 C+0 HETATM 51 N UNK 0 -6.532 0.414 -0.204 0.00 0.00 N+0 HETATM 52 C UNK 0 -7.784 -0.061 0.220 0.00 0.00 C+0 HETATM 53 O UNK 0 -7.846 -1.047 1.007 0.00 0.00 O+0 HETATM 54 C UNK 0 -9.031 0.554 -0.222 0.00 0.00 C+0 HETATM 55 C UNK 0 -9.102 1.688 -0.991 0.00 0.00 C+0 HETATM 56 N UNK 0 -10.269 2.231 -1.376 0.00 0.00 N+0 HETATM 57 C UNK 0 -11.434 1.668 -1.012 0.00 0.00 C+0 HETATM 58 C UNK 0 -12.644 2.228 -1.409 0.00 0.00 C+0 HETATM 59 C UNK 0 -13.839 1.659 -1.041 0.00 0.00 C+0 HETATM 60 C UNK 0 -13.798 0.519 -0.268 0.00 0.00 C+0 HETATM 61 C UNK 0 -12.601 -0.033 0.123 0.00 0.00 C+0 HETATM 62 C UNK 0 -11.405 0.530 -0.241 0.00 0.00 C+0 HETATM 63 C UNK 0 -10.223 -0.042 0.164 0.00 0.00 C+0 HETATM 64 C UNK 0 -4.430 -0.622 -0.859 0.00 0.00 C+0 HETATM 65 O UNK 0 -4.587 0.002 -1.967 0.00 0.00 O+0 HETATM 66 N UNK 0 -3.434 -1.626 -0.780 0.00 0.00 N+0 HETATM 67 C UNK 0 -3.560 -2.822 -0.011 0.00 0.00 C+0 HETATM 68 C UNK 0 -3.108 -2.518 1.410 0.00 0.00 C+0 HETATM 69 C UNK 0 -2.883 -3.987 -0.585 0.00 0.00 C+0 HETATM 70 O UNK 0 -3.555 -4.634 -1.473 0.00 0.00 O+0 HETATM 71 N UNK 0 -1.606 -4.496 -0.305 0.00 0.00 N+0 HETATM 72 C UNK 0 -1.420 -5.919 -0.045 0.00 0.00 C+0 HETATM 73 N UNK 0 0.636 1.911 2.019 0.00 0.00 N+0 HETATM 74 C UNK 0 0.206 1.622 3.405 0.00 0.00 C+0 HETATM 75 C UNK 0 1.842 2.582 1.838 0.00 0.00 C+0 HETATM 76 O UNK 0 2.050 3.608 2.575 0.00 0.00 O+0 HETATM 77 H UNK 0 2.863 4.317 0.260 0.00 0.00 H+0 HETATM 78 H UNK 0 4.492 3.688 0.834 0.00 0.00 H+0 HETATM 79 H UNK 0 3.893 3.200 -0.755 0.00 0.00 H+0 HETATM 80 H UNK 0 2.577 1.589 0.063 0.00 0.00 H+0 HETATM 81 H UNK 0 4.234 1.896 2.529 0.00 0.00 H+0 HETATM 82 H UNK 0 4.609 0.903 -0.888 0.00 0.00 H+0 HETATM 83 H UNK 0 7.082 -0.265 0.401 0.00 0.00 H+0 HETATM 84 H UNK 0 8.510 3.200 -2.391 0.00 0.00 H+0 HETATM 85 H UNK 0 12.992 3.367 -1.518 0.00 0.00 H+0 HETATM 86 H UNK 0 14.543 2.208 0.070 0.00 0.00 H+0 HETATM 87 H UNK 0 13.669 0.565 1.595 0.00 0.00 H+0 HETATM 88 H UNK 0 11.261 0.008 1.610 0.00 0.00 H+0 HETATM 89 H UNK 0 8.988 0.345 0.724 0.00 0.00 H+0 HETATM 90 H UNK 0 5.654 -1.556 -1.303 0.00 0.00 H+0 HETATM 91 H UNK 0 4.834 -1.871 0.298 0.00 0.00 H+0 HETATM 92 H UNK 0 2.896 -3.592 -0.197 0.00 0.00 H+0 HETATM 93 H UNK 0 4.939 -3.814 -0.994 0.00 0.00 H+0 HETATM 94 H UNK 0 4.298 -6.552 -1.920 0.00 0.00 H+0 HETATM 95 H UNK 0 5.290 -5.942 -0.616 0.00 0.00 H+0 HETATM 96 H UNK 0 3.562 -5.949 -0.317 0.00 0.00 H+0 HETATM 97 H UNK 0 5.671 -3.560 -3.070 0.00 0.00 H+0 HETATM 98 H UNK 0 4.045 -3.607 -3.729 0.00 0.00 H+0 HETATM 99 H UNK 0 5.042 -5.148 -3.473 0.00 0.00 H+0 HETATM 100 H UNK 0 1.924 -6.515 -1.926 0.00 0.00 H+0 HETATM 101 H UNK 0 0.986 -5.800 -3.217 0.00 0.00 H+0 HETATM 102 H UNK 0 2.702 -5.505 -3.288 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.617 -2.615 -0.337 0.00 0.00 H+0 HETATM 104 H UNK 0 1.226 -4.553 1.021 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.387 -4.717 1.666 0.00 0.00 H+0 HETATM 106 H UNK 0 0.400 0.396 -0.774 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.867 -0.379 0.150 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.288 1.301 1.466 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.697 4.464 -1.778 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.161 4.900 -0.861 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.703 5.614 -0.390 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.562 2.812 1.721 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.414 5.522 0.638 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.075 4.857 3.274 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.983 5.153 1.835 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.138 6.467 2.375 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.959 3.780 3.063 0.00 0.00 H+0 HETATM 118 H UNK 0 -5.158 4.263 1.756 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.490 5.476 2.886 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.453 0.476 0.998 0.00 0.00 H+0 HETATM 121 H UNK 0 -4.837 0.709 2.187 0.00 0.00 H+0 HETATM 122 H UNK 0 -5.590 -1.056 0.928 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.492 1.222 -0.857 0.00 0.00 H+0 HETATM 124 H UNK 0 -8.178 2.166 -1.300 0.00 0.00 H+0 HETATM 125 H UNK 0 -12.658 3.124 -2.014 0.00 0.00 H+0 HETATM 126 H UNK 0 -14.792 2.104 -1.356 0.00 0.00 H+0 HETATM 127 H UNK 0 -14.750 0.062 0.027 0.00 0.00 H+0 HETATM 128 H UNK 0 -12.562 -0.935 0.734 0.00 0.00 H+0 HETATM 129 H UNK 0 -10.207 -0.936 0.770 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.554 -1.454 -1.334 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.669 -3.033 0.100 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.576 -3.418 1.793 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.469 -1.637 1.471 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.957 -2.352 2.102 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.670 -6.176 1.005 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.071 -6.499 -0.721 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.384 -6.247 -0.211 0.00 0.00 H+0 HETATM 138 H UNK 0 0.882 1.998 4.163 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.813 2.104 3.458 0.00 0.00 H+0 HETATM 140 H UNK 0 0.066 0.534 3.560 0.00 0.00 H+0 CONECT 1 2 77 78 79 CONECT 2 1 3 75 80 CONECT 3 2 4 81 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 20 82 CONECT 7 6 8 83 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 19 CONECT 11 10 12 84 CONECT 12 11 13 CONECT 13 12 14 18 CONECT 14 13 15 85 CONECT 15 14 16 86 CONECT 16 15 17 87 CONECT 17 16 18 88 CONECT 18 17 19 13 CONECT 19 18 10 89 CONECT 20 6 21 90 91 CONECT 21 20 22 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 28 92 CONECT 25 24 26 27 93 CONECT 26 25 94 95 96 CONECT 27 25 97 98 99 CONECT 28 24 29 30 CONECT 29 28 100 101 102 CONECT 30 28 31 32 CONECT 31 30 CONECT 32 30 33 71 103 CONECT 33 32 34 104 105 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 106 107 CONECT 37 36 38 73 108 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 42 CONECT 41 40 109 110 111 CONECT 42 40 43 46 112 CONECT 43 42 44 45 113 CONECT 44 43 114 115 116 CONECT 45 43 117 118 119 CONECT 46 42 47 48 CONECT 47 46 CONECT 48 46 49 CONECT 49 48 50 120 121 CONECT 50 49 51 64 122 CONECT 51 50 52 123 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 63 CONECT 55 54 56 124 CONECT 56 55 57 CONECT 57 56 58 62 CONECT 58 57 59 125 CONECT 59 58 60 126 CONECT 60 59 61 127 CONECT 61 60 62 128 CONECT 62 61 63 57 CONECT 63 62 54 129 CONECT 64 50 65 66 CONECT 65 64 CONECT 66 64 67 130 CONECT 67 66 68 69 131 CONECT 68 67 132 133 134 CONECT 69 67 70 71 CONECT 70 69 CONECT 71 69 72 32 CONECT 72 71 135 136 137 CONECT 73 37 74 75 CONECT 74 73 138 139 140 CONECT 75 73 76 2 CONECT 76 75 CONECT 77 1 CONECT 78 1 CONECT 79 1 CONECT 80 2 CONECT 81 3 CONECT 82 6 CONECT 83 7 CONECT 84 11 CONECT 85 14 CONECT 86 15 CONECT 87 16 CONECT 88 17 CONECT 89 19 CONECT 90 20 CONECT 91 20 CONECT 92 24 CONECT 93 25 CONECT 94 26 CONECT 95 26 CONECT 96 26 CONECT 97 27 CONECT 98 27 CONECT 99 27 CONECT 100 29 CONECT 101 29 CONECT 102 29 CONECT 103 32 CONECT 104 33 CONECT 105 33 CONECT 106 36 CONECT 107 36 CONECT 108 37 CONECT 109 41 CONECT 110 41 CONECT 111 41 CONECT 112 42 CONECT 113 43 CONECT 114 44 CONECT 115 44 CONECT 116 44 CONECT 117 45 CONECT 118 45 CONECT 119 45 CONECT 120 49 CONECT 121 49 CONECT 122 50 CONECT 123 51 CONECT 124 55 CONECT 125 58 CONECT 126 59 CONECT 127 60 CONECT 128 61 CONECT 129 63 CONECT 130 66 CONECT 131 67 CONECT 132 68 CONECT 133 68 CONECT 134 68 CONECT 135 72 CONECT 136 72 CONECT 137 72 CONECT 138 74 CONECT 139 74 CONECT 140 74 MASTER 0 0 0 0 0 0 0 0 140 0 290 0 END SMILES for NP0021727 (QN-Triostin A)[H]N(C(=O)C1=C([H])N=C2C([H])=C([H])C([H])=C([H])C2=C1[H])[C@@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N(C([H])([H])[H])[C@]2([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)OC([H])([H])[C@]([H])(N([H])C(=O)C3=C([H])N=C4C([H])=C([H])C([H])=C([H])C4=C3[H])C(=O)N([H])[C@@]([H])(C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)OC1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])SSC2([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0021727 (QN-Triostin A)InChI=1S/C52H64N10O12S2/c1-27(2)41-51(71)73-23-37(57-43(63)33-19-31-15-11-13-17-35(31)53-21-33)45(65)55-30(6)48(68)60(8)40-26-76-75-25-39(49(69)61(41)9)59(7)47(67)29(5)56-46(66)38(24-74-52(72)42(28(3)4)62(10)50(40)70)58-44(64)34-20-32-16-12-14-18-36(32)54-22-34/h11-22,27-30,37-42H,23-26H2,1-10H3,(H,55,65)(H,56,66)(H,57,63)(H,58,64)/t29-,30-,37-,38+,39-,40+,41+,42+/m1/s1 3D Structure for NP0021727 (QN-Triostin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C52H64N10O12S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1085.2600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1084.41466 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | N-[(1S,4R,7S,11S,14R,17R,20R,24S)-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-11,24-bis(propan-2-yl)-20-(quinoline-3-amido)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexaazabicyclo[12.12.4]triacontan-7-yl]quinoline-3-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | N-[(1S,4R,7S,11S,14R,17R,20R,24S)-11,24-diisopropyl-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-20-(quinoline-3-amido)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexaazabicyclo[12.12.4]triacontan-7-yl]quinoline-3-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)C1N(C)C(=O)C2CSSCC(N(C)C(=O)C(C)NC(=O)C(COC1=O)NC(=O)C1=CC3=CC=CC=C3N=C1)C(=O)N(C)C(C(C)C)C(=O)OCC(NC(=O)C1=CC3=CC=CC=C3N=C1)C(=O)NC(C)C(=O)N2C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C52H64N10O12S2/c1-27(2)41-51(71)73-23-37(57-43(63)33-19-31-15-11-13-17-35(31)53-21-33)45(65)55-30(6)48(68)60(8)40-26-76-75-25-39(49(69)61(41)9)59(7)47(67)29(5)56-46(66)38(24-74-52(72)42(28(3)4)62(10)50(40)70)58-44(64)34-20-32-16-12-14-18-36(32)54-22-34/h11-22,27-30,37-42H,23-26H2,1-10H3,(H,55,65)(H,56,66)(H,57,63)(H,58,64) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | LZFWSUQFHUIRQQ-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA019806 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78444429 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139588603 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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