Showing NP-Card for [D-Asp3,Dha7]MC-LR (NP0008144)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 05:47:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:59:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0008144 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | [D-Asp3,Dha7]MC-LR | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 3,7-Didesmethylmicrocystin LR is also known as 3,7-DDMC LR. [D-Asp3,Dha7]MC-LR is found in Microcystis aeruginosa K-139. It was first documented in 1991 (PMID: 1907412). Based on a literature review very few articles have been published on 3,7-Didesmethylmicrocystin LR (PMID: 34380192) (PMID: 34380191) (PMID: 34380190) (PMID: 34380189). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0008144 ([D-Asp3,Dha7]MC-LR)Mrv1652307012119543D 139140 0 0 0 0 999 V2000 -4.9084 -6.9972 -1.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9698 -5.6388 -1.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9930 -5.0297 -0.5490 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1713 -3.9204 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8463 -3.0970 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6602 -3.6622 -2.2640 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2205 -4.1435 -2.3978 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2537 -2.9764 -2.3426 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9281 -3.2984 -3.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1033 -3.3671 -2.7359 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7409 -3.5399 -4.5312 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1019 -2.7476 -0.9625 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0955 -1.4399 -0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1192 -1.3355 0.9141 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0627 -0.2142 -1.1495 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2898 0.4190 -1.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1414 0.7950 -0.7855 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4516 0.2344 -1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6010 0.7067 -0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9231 0.1801 -1.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0199 -0.9547 -2.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9712 0.7662 -0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3625 0.4489 -0.9830 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7751 -0.2489 -2.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0975 -0.0041 0.2834 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5430 -0.3246 -0.0237 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1774 -0.7517 1.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7914 0.1367 2.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3786 -0.2799 3.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3645 -1.6236 3.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -2.5123 2.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1826 -2.0864 1.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4329 -1.0454 0.9248 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0453 -0.7050 2.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1700 1.1617 0.5919 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2517 1.8801 1.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0210 1.4250 2.5299 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5065 3.0921 0.9984 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2964 4.3718 1.0513 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4329 4.2303 0.0623 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3010 5.4717 0.0295 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5035 6.6219 -0.3636 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3991 6.9578 -1.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0461 6.2363 -2.6496 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5976 8.0980 -1.9332 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6204 3.3058 1.9376 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8775 3.8141 1.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3419 4.7789 2.2469 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7058 3.3215 0.4361 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9354 2.5707 0.9700 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8171 3.5762 1.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0643 3.5054 2.8809 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3917 4.6154 0.9345 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4579 1.5865 1.9205 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9930 0.3065 2.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7011 -0.3223 3.1837 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9061 -0.3910 1.1719 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3036 -0.0733 1.5707 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6751 -0.5079 2.9700 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1330 -0.1015 3.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6060 -1.9885 3.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5942 -1.7921 1.0502 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2108 -2.7370 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5725 -3.8487 0.7330 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5131 -2.5851 -1.2309 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5098 -1.7764 -1.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8142 -3.8607 -1.8578 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9629 -4.9129 -2.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0578 -5.3411 -3.4002 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6279 -7.5366 -2.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1899 -7.5536 -0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8481 -5.4148 0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7477 -2.5829 -2.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2670 -4.2698 -2.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0632 -4.7467 -3.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0224 -4.8232 -1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7547 -2.1119 -2.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3577 -4.4368 -4.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3744 -3.5709 -0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -0.5168 -2.2085 H 0 0 0 0 0 0 0 0 0 0 0 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0 0 66136 1 0 0 0 0 66137 1 0 0 0 0 66138 1 0 0 0 0 67139 1 0 0 0 0 M END 3D MOL for NP0008144 ([D-Asp3,Dha7]MC-LR)RDKit 3D 139140 0 0 0 0 0 0 0 0999 V2000 -4.9084 -6.9972 -1.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9698 -5.6388 -1.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9930 -5.0297 -0.5490 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1713 -3.9204 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8463 -3.0970 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6602 -3.6622 -2.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2205 -4.1435 -2.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2537 -2.9764 -2.3426 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9281 -3.2984 -3.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1033 -3.3671 -2.7359 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7409 -3.5399 -4.5312 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1019 -2.7476 -0.9625 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0955 -1.4399 -0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1192 -1.3355 0.9141 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0627 -0.2142 -1.1495 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2898 0.4190 -1.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1414 0.7950 -0.7855 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4516 0.2344 -1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6010 0.7067 -0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9231 0.1801 -1.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0199 -0.9547 -2.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9712 0.7662 -0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3625 0.4489 -0.9830 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7751 -0.2489 -2.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0975 -0.0041 0.2834 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5430 -0.3246 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1774 -0.7517 1.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7914 0.1367 2.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3786 -0.2799 3.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3645 -1.6236 3.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -2.5123 2.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1826 -2.0864 1.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4329 -1.0454 0.9248 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0453 -0.7050 2.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1700 1.1617 0.5919 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2517 1.8801 1.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0210 1.4250 2.5299 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5065 3.0921 0.9984 C 0 0 2 0 0 0 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1 0 0 0 0 0 0 0 0 0 -9.1330 -0.1015 3.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6060 -1.9885 3.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5942 -1.7921 1.0502 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2108 -2.7370 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5725 -3.8487 0.7330 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5131 -2.5851 -1.2309 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5098 -1.7764 -1.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8142 -3.8607 -1.8578 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9629 -4.9129 -2.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0578 -5.3411 -3.4002 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6279 -7.5366 -2.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1899 -7.5536 -0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8481 -5.4148 0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7477 -2.5829 -2.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2670 -4.2698 -2.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0632 -4.7467 -3.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0224 -4.8232 -1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7547 -2.1119 -2.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3577 -4.4368 -4.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3744 -3.5709 -0.3861 H 0 0 0 0 0 0 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4.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7329 -3.5813 3.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7004 -2.7739 0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5318 -1.5693 2.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4049 0.1953 2.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9455 -0.3921 2.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0356 0.8298 1.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9975 2.9514 0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3132 5.2263 0.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6312 4.6261 2.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9737 4.0536 -0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0517 3.3419 0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8201 5.6289 0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0441 5.3125 -0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4608 6.7708 -3.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 5.1984 -2.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 8.1221 -2.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5594 8.8824 -1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4321 3.0535 2.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1191 4.2042 -0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1524 2.6419 -0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4407 2.1469 0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1736 5.1082 1.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6376 1.8652 2.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7631 0.0434 0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0694 -0.4161 0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3848 1.0461 1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0770 0.0029 3.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2140 0.6827 3.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5921 0.3278 2.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7582 -0.9468 3.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5685 -2.3335 3.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0398 -2.1738 4.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2356 -2.5653 2.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8002 -2.1254 1.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4552 -1.9408 -1.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6826 -1.5049 -1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9730 -0.8584 -2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1684 -2.3556 -2.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8721 -3.9437 -2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 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 1 0 9 10 2 0 9 11 1 0 8 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 2 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 25 33 1 0 33 34 1 0 17 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 2 3 43 44 1 0 43 45 1 0 38 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 50 54 1 0 54 55 1 0 55 56 2 0 55 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 59 61 1 0 57 62 1 0 62 63 1 0 63 64 2 0 63 65 1 0 65 66 1 0 65 67 1 0 67 68 1 0 68 69 2 0 68 2 1 0 32 27 1 0 1 70 1 0 1 71 1 0 3 72 1 0 6 73 1 0 6 74 1 0 7 75 1 0 7 76 1 0 8 77 1 6 11 78 1 0 12 79 1 0 15 80 1 6 16 81 1 0 16 82 1 0 16 83 1 0 17 84 1 6 18 85 1 0 19 86 1 0 21 87 1 0 21 88 1 0 21 89 1 0 22 90 1 0 23 91 1 6 24 92 1 0 24 93 1 0 24 94 1 0 25 95 1 1 26 96 1 0 26 97 1 0 28 98 1 0 29 99 1 0 30100 1 0 31101 1 0 32102 1 0 34103 1 0 34104 1 0 34105 1 0 35106 1 0 38107 1 6 39108 1 0 39109 1 0 40110 1 0 40111 1 0 41112 1 0 41113 1 0 44114 1 0 44115 1 0 45116 1 0 45117 1 0 46118 1 0 49119 1 0 49120 1 0 50121 1 6 53122 1 0 54123 1 0 57124 1 6 58125 1 0 58126 1 0 59127 1 1 60128 1 0 60129 1 0 60130 1 0 61131 1 0 61132 1 0 61133 1 0 62134 1 0 65135 1 1 66136 1 0 66137 1 0 66138 1 0 67139 1 0 M END 3D SDF for NP0008144 ([D-Asp3,Dha7]MC-LR)Mrv1652307012119543D 139140 0 0 0 0 999 V2000 -4.9084 -6.9972 -1.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9698 -5.6388 -1.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9930 -5.0297 -0.5490 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1713 -3.9204 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8463 -3.0970 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6602 -3.6622 -2.2640 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2205 -4.1435 -2.3978 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2537 -2.9764 -2.3426 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9281 -3.2984 -3.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1033 -3.3671 -2.7359 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7409 -3.5399 -4.5312 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1019 -2.7476 -0.9625 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0955 -1.4399 -0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1192 -1.3355 0.9141 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0627 -0.2142 -1.1495 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2898 0.4190 -1.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1414 0.7950 -0.7855 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4516 0.2344 -1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6010 0.7067 -0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9231 0.1801 -1.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0199 -0.9547 -2.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9712 0.7662 -0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3625 0.4489 -0.9830 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7751 -0.2489 -2.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0975 -0.0041 0.2834 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5430 -0.3246 -0.0237 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1774 -0.7517 1.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7914 0.1367 2.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3786 -0.2799 3.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3645 -1.6236 3.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -2.5123 2.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1826 -2.0864 1.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4329 -1.0454 0.9248 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0453 -0.7050 2.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1700 1.1617 0.5919 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2517 1.8801 1.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0210 1.4250 2.5299 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5065 3.0921 0.9984 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2964 4.3718 1.0513 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4329 4.2303 0.0623 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3010 5.4717 0.0295 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5035 6.6219 -0.3636 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3991 6.9578 -1.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0461 6.2363 -2.6496 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5976 8.0980 -1.9332 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6204 3.3058 1.9376 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8775 3.8141 1.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3419 4.7789 2.2469 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7058 3.3215 0.4361 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9354 2.5707 0.9700 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8171 3.5762 1.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0643 3.5054 2.8809 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3917 4.6154 0.9345 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4579 1.5865 1.9205 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9930 0.3065 2.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7011 -0.3223 3.1837 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9061 -0.3910 1.1719 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3036 -0.0733 1.5707 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6751 -0.5079 2.9700 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1330 -0.1015 3.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6060 -1.9885 3.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5942 -1.7921 1.0502 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2108 -2.7370 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5725 -3.8487 0.7330 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5131 -2.5851 -1.2309 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5098 -1.7764 -1.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8142 -3.8607 -1.8578 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9629 -4.9129 -2.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0578 -5.3411 -3.4002 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6279 -7.5366 -2.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1899 -7.5536 -0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8481 -5.4148 0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7477 -2.5829 -2.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2670 -4.2698 -2.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0632 -4.7467 -3.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0224 -4.8232 -1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7547 -2.1119 -2.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3577 -4.4368 -4.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3744 -3.5709 -0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -0.5168 -2.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1211 1.4052 -1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9749 -0.1374 -1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7939 0.5751 -0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9543 1.6749 -1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4400 -0.5798 -1.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5173 1.5348 -0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0921 -1.5962 -1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8244 -1.6883 -1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8650 -0.7403 -3.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7802 1.6192 -0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8386 1.5134 -1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0731 -1.3166 -2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7687 0.1987 -2.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0959 -0.0365 -3.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1297 0.8431 1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0243 0.6239 -0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6527 -1.1395 -0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8117 1.1778 1.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8579 0.3957 3.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8149 -1.9763 4.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7329 -3.5813 3.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7004 -2.7739 0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5318 -1.5693 2.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4049 0.1953 2.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9455 -0.3921 2.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0356 0.8298 1.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9975 2.9514 0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3132 5.2263 0.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6312 4.6261 2.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9737 4.0536 -0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0517 3.3419 0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8201 5.6289 0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0441 5.3125 -0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4608 6.7708 -3.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 5.1984 -2.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 8.1221 -2.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5594 8.8824 -1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4321 3.0535 2.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1191 4.2042 -0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1524 2.6419 -0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4407 2.1469 0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1736 5.1082 1.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6376 1.8652 2.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7631 0.0434 0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0694 -0.4161 0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3848 1.0461 1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0770 0.0029 3.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2140 0.6827 3.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5921 0.3278 2.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7582 -0.9468 3.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5685 -2.3335 3.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0398 -2.1738 4.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2356 -2.5653 2.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8002 -2.1254 1.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4552 -1.9408 -1.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6826 -1.5049 -1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9730 -0.8584 -2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1684 -2.3556 -2.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8721 -3.9437 -2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 25 33 1 0 0 0 0 33 34 1 0 0 0 0 17 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 3 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 38 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 50 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 57 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 68 2 1 0 0 0 0 32 27 1 0 0 0 0 1 70 1 0 0 0 0 1 71 1 0 0 0 0 3 72 1 0 0 0 0 6 73 1 0 0 0 0 6 74 1 0 0 0 0 7 75 1 0 0 0 0 7 76 1 0 0 0 0 8 77 1 6 0 0 0 11 78 1 0 0 0 0 12 79 1 0 0 0 0 15 80 1 6 0 0 0 16 81 1 0 0 0 0 16 82 1 0 0 0 0 16 83 1 0 0 0 0 17 84 1 6 0 0 0 18 85 1 0 0 0 0 19 86 1 0 0 0 0 21 87 1 0 0 0 0 21 88 1 0 0 0 0 21 89 1 0 0 0 0 22 90 1 0 0 0 0 23 91 1 6 0 0 0 24 92 1 0 0 0 0 24 93 1 0 0 0 0 24 94 1 0 0 0 0 25 95 1 1 0 0 0 26 96 1 0 0 0 0 26 97 1 0 0 0 0 28 98 1 0 0 0 0 29 99 1 0 0 0 0 30100 1 0 0 0 0 31101 1 0 0 0 0 32102 1 0 0 0 0 34103 1 0 0 0 0 34104 1 0 0 0 0 34105 1 0 0 0 0 35106 1 0 0 0 0 38107 1 6 0 0 0 39108 1 0 0 0 0 39109 1 0 0 0 0 40110 1 0 0 0 0 40111 1 0 0 0 0 41112 1 0 0 0 0 41113 1 0 0 0 0 44114 1 0 0 0 0 44115 1 0 0 0 0 45116 1 0 0 0 0 45117 1 0 0 0 0 46118 1 0 0 0 0 49119 1 0 0 0 0 49120 1 0 0 0 0 50121 1 6 0 0 0 53122 1 0 0 0 0 54123 1 0 0 0 0 57124 1 6 0 0 0 58125 1 0 0 0 0 58126 1 0 0 0 0 59127 1 1 0 0 0 60128 1 0 0 0 0 60129 1 0 0 0 0 60130 1 0 0 0 0 61131 1 0 0 0 0 61132 1 0 0 0 0 61133 1 0 0 0 0 62134 1 0 0 0 0 65135 1 1 0 0 0 66136 1 0 0 0 0 66137 1 0 0 0 0 66138 1 0 0 0 0 67139 1 0 0 0 0 M END > <DATABASE_ID> NP0008144 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C([H])[H])N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])C(=O)O[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C47H70N10O12/c1-25(2)21-35-44(64)57-36(46(67)68)24-39(59)53-33(15-12-20-50-47(48)49)43(63)54-32(17-16-26(3)22-27(4)37(69-8)23-31-13-10-9-11-14-31)28(5)40(60)55-34(45(65)66)18-19-38(58)51-29(6)41(61)52-30(7)42(62)56-35/h9-11,13-14,16-17,22,25,27-28,30,32-37H,6,12,15,18-21,23-24H2,1-5,7-8H3,(H,51,58)(H,52,61)(H,53,59)(H,54,63)(H,55,60)(H,56,62)(H,57,64)(H,65,66)(H,67,68)(H4,48,49,50)/b17-16+,26-22+/t27-,28-,30+,32-,33-,34+,35-,36+,37-/m0/s1 > <INCHI_KEY> PENYTKSZIDPONS-NGLWDUFTSA-N > <FORMULA> C47H70N10O12 > <MOLECULAR_WEIGHT> 967.135 > <EXACT_MASS> 966.517467734 > <JCHEM_ACCEPTOR_COUNT> 15 > <JCHEM_ATOM_COUNT> 139 > <JCHEM_AVERAGE_POLARIZABILITY> 102.70978111431654 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 11 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,19-dimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid > <ALOGPS_LOGP> 1.03 > <JCHEM_LOGP> -2.1984757834599176 > <ALOGPS_LOGS> -5.12 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 3.6962333905868907 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.070401797329924 > <JCHEM_PKA_STRONGEST_BASIC> 10.84158124643029 > <JCHEM_POLAR_SURFACE_AREA> 351.9299999999999 > <JCHEM_REFRACTIVITY> 253.81050000000025 > <JCHEM_ROTATABLE_BOND_COUNT> 15 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.29e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,19-dimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0008144 ([D-Asp3,Dha7]MC-LR)RDKit 3D 139140 0 0 0 0 0 0 0 0999 V2000 -4.9084 -6.9972 -1.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9698 -5.6388 -1.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9930 -5.0297 -0.5490 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1713 -3.9204 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8463 -3.0970 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6602 -3.6622 -2.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2205 -4.1435 -2.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2537 -2.9764 -2.3426 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9281 -3.2984 -3.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1033 -3.3671 -2.7359 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7409 -3.5399 -4.5312 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1019 -2.7476 -0.9625 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0955 -1.4399 -0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1192 -1.3355 0.9141 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0627 -0.2142 -1.1495 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2898 0.4190 -1.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1414 0.7950 -0.7855 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4516 0.2344 -1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6010 0.7067 -0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9231 0.1801 -1.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0199 -0.9547 -2.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9712 0.7662 -0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3625 0.4489 -0.9830 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7751 -0.2489 -2.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0975 -0.0041 0.2834 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5430 -0.3246 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1774 -0.7517 1.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7914 0.1367 2.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3786 -0.2799 3.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3645 -1.6236 3.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -2.5123 2.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1826 -2.0864 1.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4329 -1.0454 0.9248 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0453 -0.7050 2.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1700 1.1617 0.5919 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2517 1.8801 1.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0210 1.4250 2.5299 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5065 3.0921 0.9984 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2964 4.3718 1.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4329 4.2303 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3010 5.4717 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5035 6.6219 -0.3636 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3991 6.9578 -1.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0461 6.2363 -2.6496 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5976 8.0980 -1.9332 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6204 3.3058 1.9376 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8775 3.8141 1.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3419 4.7789 2.2469 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7058 3.3215 0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9354 2.5707 0.9700 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8171 3.5762 1.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0643 3.5054 2.8809 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3917 4.6154 0.9345 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4579 1.5865 1.9205 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9930 0.3065 2.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7011 -0.3223 3.1837 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9061 -0.3910 1.1719 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3036 -0.0733 1.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6751 -0.5079 2.9700 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1330 -0.1015 3.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6060 -1.9885 3.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5942 -1.7921 1.0502 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2108 -2.7370 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5725 -3.8487 0.7330 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5131 -2.5851 -1.2309 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5098 -1.7764 -1.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8142 -3.8607 -1.8578 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9629 -4.9129 -2.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0578 -5.3411 -3.4002 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6279 -7.5366 -2.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1899 -7.5536 -0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8481 -5.4148 0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7477 -2.5829 -2.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2670 -4.2698 -2.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0632 -4.7467 -3.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0224 -4.8232 -1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7547 -2.1119 -2.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3577 -4.4368 -4.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3744 -3.5709 -0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -0.5168 -2.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1211 1.4052 -1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9749 -0.1374 -1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7939 0.5751 -0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9543 1.6749 -1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4400 -0.5798 -1.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5173 1.5348 -0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0921 -1.5962 -1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8244 -1.6883 -1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8650 -0.7403 -3.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7802 1.6192 -0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8386 1.5134 -1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0731 -1.3166 -2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7687 0.1987 -2.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0959 -0.0365 -3.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1297 0.8431 1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0243 0.6239 -0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6527 -1.1395 -0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8117 1.1778 1.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8579 0.3957 3.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8149 -1.9763 4.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7329 -3.5813 3.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7004 -2.7739 0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5318 -1.5693 2.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4049 0.1953 2.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9455 -0.3921 2.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0356 0.8298 1.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9975 2.9514 0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3132 5.2263 0.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6312 4.6261 2.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9737 4.0536 -0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0517 3.3419 0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8201 5.6289 0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0441 5.3125 -0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4608 6.7708 -3.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 5.1984 -2.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 8.1221 -2.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5594 8.8824 -1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4321 3.0535 2.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1191 4.2042 -0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1524 2.6419 -0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4407 2.1469 0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1736 5.1082 1.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6376 1.8652 2.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7631 0.0434 0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0694 -0.4161 0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3848 1.0461 1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0770 0.0029 3.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2140 0.6827 3.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5921 0.3278 2.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7582 -0.9468 3.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5685 -2.3335 3.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0398 -2.1738 4.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2356 -2.5653 2.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8002 -2.1254 1.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4552 -1.9408 -1.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6826 -1.5049 -1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9730 -0.8584 -2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1684 -2.3556 -2.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8721 -3.9437 -2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 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 1 0 9 10 2 0 9 11 1 0 8 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 2 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 25 33 1 0 33 34 1 0 17 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 2 3 43 44 1 0 43 45 1 0 38 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 50 54 1 0 54 55 1 0 55 56 2 0 55 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 59 61 1 0 57 62 1 0 62 63 1 0 63 64 2 0 63 65 1 0 65 66 1 0 65 67 1 0 67 68 1 0 68 69 2 0 68 2 1 0 32 27 1 0 1 70 1 0 1 71 1 0 3 72 1 0 6 73 1 0 6 74 1 0 7 75 1 0 7 76 1 0 8 77 1 6 11 78 1 0 12 79 1 0 15 80 1 6 16 81 1 0 16 82 1 0 16 83 1 0 17 84 1 6 18 85 1 0 19 86 1 0 21 87 1 0 21 88 1 0 21 89 1 0 22 90 1 0 23 91 1 6 24 92 1 0 24 93 1 0 24 94 1 0 25 95 1 1 26 96 1 0 26 97 1 0 28 98 1 0 29 99 1 0 30100 1 0 31101 1 0 32102 1 0 34103 1 0 34104 1 0 34105 1 0 35106 1 0 38107 1 6 39108 1 0 39109 1 0 40110 1 0 40111 1 0 41112 1 0 41113 1 0 44114 1 0 44115 1 0 45116 1 0 45117 1 0 46118 1 0 49119 1 0 49120 1 0 50121 1 6 53122 1 0 54123 1 0 57124 1 6 58125 1 0 58126 1 0 59127 1 1 60128 1 0 60129 1 0 60130 1 0 61131 1 0 61132 1 0 61133 1 0 62134 1 0 65135 1 1 66136 1 0 66137 1 0 66138 1 0 67139 1 0 M END PDB for NP0008144 ([D-Asp3,Dha7]MC-LR)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -4.908 -6.997 -1.445 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.970 -5.639 -1.404 0.00 0.00 C+0 HETATM 3 N UNK 0 -3.993 -5.030 -0.549 0.00 0.00 N+0 HETATM 4 C UNK 0 -3.171 -3.920 -0.894 0.00 0.00 C+0 HETATM 5 O UNK 0 -2.846 -3.097 -0.000 0.00 0.00 O+0 HETATM 6 C UNK 0 -2.660 -3.662 -2.264 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.220 -4.144 -2.398 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.254 -2.976 -2.343 0.00 0.00 C+0 HETATM 9 C UNK 0 0.928 -3.298 -3.179 0.00 0.00 C+0 HETATM 10 O UNK 0 2.103 -3.367 -2.736 0.00 0.00 O+0 HETATM 11 O UNK 0 0.741 -3.540 -4.531 0.00 0.00 O+0 HETATM 12 N UNK 0 0.102 -2.748 -0.963 0.00 0.00 N+0 HETATM 13 C UNK 0 0.096 -1.440 -0.356 0.00 0.00 C+0 HETATM 14 O UNK 0 0.119 -1.335 0.914 0.00 0.00 O+0 HETATM 15 C UNK 0 0.063 -0.214 -1.149 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.290 0.419 -1.280 0.00 0.00 C+0 HETATM 17 C UNK 0 1.141 0.795 -0.786 0.00 0.00 C+0 HETATM 18 C UNK 0 2.452 0.234 -1.242 0.00 0.00 C+0 HETATM 19 C UNK 0 3.601 0.707 -0.813 0.00 0.00 C+0 HETATM 20 C UNK 0 4.923 0.180 -1.237 0.00 0.00 C+0 HETATM 21 C UNK 0 5.020 -0.955 -2.136 0.00 0.00 C+0 HETATM 22 C UNK 0 5.971 0.766 -0.730 0.00 0.00 C+0 HETATM 23 C UNK 0 7.362 0.449 -0.983 0.00 0.00 C+0 HETATM 24 C UNK 0 7.775 -0.249 -2.210 0.00 0.00 C+0 HETATM 25 C UNK 0 8.098 -0.004 0.283 0.00 0.00 C+0 HETATM 26 C UNK 0 9.543 -0.325 -0.024 0.00 0.00 C+0 HETATM 27 C UNK 0 10.177 -0.752 1.255 0.00 0.00 C+0 HETATM 28 C UNK 0 10.791 0.137 2.122 0.00 0.00 C+0 HETATM 29 C UNK 0 11.379 -0.280 3.308 0.00 0.00 C+0 HETATM 30 C UNK 0 11.364 -1.624 3.661 0.00 0.00 C+0 HETATM 31 C UNK 0 10.762 -2.512 2.815 0.00 0.00 C+0 HETATM 32 C UNK 0 10.183 -2.086 1.641 0.00 0.00 C+0 HETATM 33 O UNK 0 7.433 -1.045 0.925 0.00 0.00 O+0 HETATM 34 C UNK 0 7.045 -0.705 2.221 0.00 0.00 C+0 HETATM 35 N UNK 0 1.170 1.162 0.592 0.00 0.00 N+0 HETATM 36 C UNK 0 0.252 1.880 1.345 0.00 0.00 C+0 HETATM 37 O UNK 0 0.021 1.425 2.530 0.00 0.00 O+0 HETATM 38 C UNK 0 -0.506 3.092 0.998 0.00 0.00 C+0 HETATM 39 C UNK 0 0.296 4.372 1.051 0.00 0.00 C+0 HETATM 40 C UNK 0 1.433 4.230 0.062 0.00 0.00 C+0 HETATM 41 C UNK 0 2.301 5.472 0.030 0.00 0.00 C+0 HETATM 42 N UNK 0 1.504 6.622 -0.364 0.00 0.00 N+0 HETATM 43 C UNK 0 1.399 6.958 -1.609 0.00 0.00 C+0 HETATM 44 N UNK 0 2.046 6.236 -2.650 0.00 0.00 N+0 HETATM 45 N UNK 0 0.598 8.098 -1.933 0.00 0.00 N+0 HETATM 46 N UNK 0 -1.620 3.306 1.938 0.00 0.00 N+0 HETATM 47 C UNK 0 -2.878 3.814 1.562 0.00 0.00 C+0 HETATM 48 O UNK 0 -3.342 4.779 2.247 0.00 0.00 O+0 HETATM 49 C UNK 0 -3.706 3.321 0.436 0.00 0.00 C+0 HETATM 50 C UNK 0 -4.935 2.571 0.970 0.00 0.00 C+0 HETATM 51 C UNK 0 -5.817 3.576 1.641 0.00 0.00 C+0 HETATM 52 O UNK 0 -6.064 3.505 2.881 0.00 0.00 O+0 HETATM 53 O UNK 0 -6.392 4.615 0.935 0.00 0.00 O+0 HETATM 54 N UNK 0 -4.458 1.587 1.921 0.00 0.00 N+0 HETATM 55 C UNK 0 -4.993 0.307 2.128 0.00 0.00 C+0 HETATM 56 O UNK 0 -4.701 -0.322 3.184 0.00 0.00 O+0 HETATM 57 C UNK 0 -5.906 -0.391 1.172 0.00 0.00 C+0 HETATM 58 C UNK 0 -7.304 -0.073 1.571 0.00 0.00 C+0 HETATM 59 C UNK 0 -7.675 -0.508 2.970 0.00 0.00 C+0 HETATM 60 C UNK 0 -9.133 -0.102 3.217 0.00 0.00 C+0 HETATM 61 C UNK 0 -7.606 -1.988 3.184 0.00 0.00 C+0 HETATM 62 N UNK 0 -5.594 -1.792 1.050 0.00 0.00 N+0 HETATM 63 C UNK 0 -6.211 -2.737 0.237 0.00 0.00 C+0 HETATM 64 O UNK 0 -6.572 -3.849 0.733 0.00 0.00 O+0 HETATM 65 C UNK 0 -6.513 -2.585 -1.231 0.00 0.00 C+0 HETATM 66 C UNK 0 -5.510 -1.776 -1.974 0.00 0.00 C+0 HETATM 67 N UNK 0 -6.814 -3.861 -1.858 0.00 0.00 N+0 HETATM 68 C UNK 0 -5.963 -4.913 -2.182 0.00 0.00 C+0 HETATM 69 O UNK 0 -6.058 -5.341 -3.400 0.00 0.00 O+0 HETATM 70 H UNK 0 -5.628 -7.537 -2.082 0.00 0.00 H+0 HETATM 71 H UNK 0 -4.190 -7.554 -0.876 0.00 0.00 H+0 HETATM 72 H UNK 0 -3.848 -5.415 0.424 0.00 0.00 H+0 HETATM 73 H UNK 0 -2.748 -2.583 -2.494 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.267 -4.270 -2.968 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.063 -4.747 -3.315 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.022 -4.823 -1.541 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.755 -2.112 -2.819 0.00 0.00 H+0 HETATM 78 H UNK 0 0.358 -4.437 -4.792 0.00 0.00 H+0 HETATM 79 H UNK 0 0.374 -3.571 -0.386 0.00 0.00 H+0 HETATM 80 H UNK 0 0.342 -0.517 -2.208 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.121 1.405 -1.806 0.00 0.00 H+0 HETATM 82 H UNK 0 -1.975 -0.137 -1.936 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.794 0.575 -0.315 0.00 0.00 H+0 HETATM 84 H UNK 0 0.954 1.675 -1.448 0.00 0.00 H+0 HETATM 85 H UNK 0 2.440 -0.580 -1.953 0.00 0.00 H+0 HETATM 86 H UNK 0 3.517 1.535 -0.100 0.00 0.00 H+0 HETATM 87 H UNK 0 4.092 -1.596 -1.902 0.00 0.00 H+0 HETATM 88 H UNK 0 5.824 -1.688 -1.925 0.00 0.00 H+0 HETATM 89 H UNK 0 4.865 -0.740 -3.215 0.00 0.00 H+0 HETATM 90 H UNK 0 5.780 1.619 -0.006 0.00 0.00 H+0 HETATM 91 H UNK 0 7.839 1.513 -1.122 0.00 0.00 H+0 HETATM 92 H UNK 0 8.073 -1.317 -2.092 0.00 0.00 H+0 HETATM 93 H UNK 0 8.769 0.199 -2.592 0.00 0.00 H+0 HETATM 94 H UNK 0 7.096 -0.037 -3.040 0.00 0.00 H+0 HETATM 95 H UNK 0 8.130 0.843 1.027 0.00 0.00 H+0 HETATM 96 H UNK 0 10.024 0.624 -0.339 0.00 0.00 H+0 HETATM 97 H UNK 0 9.653 -1.139 -0.743 0.00 0.00 H+0 HETATM 98 H UNK 0 10.812 1.178 1.865 0.00 0.00 H+0 HETATM 99 H UNK 0 11.858 0.396 3.990 0.00 0.00 H+0 HETATM 100 H UNK 0 11.815 -1.976 4.579 0.00 0.00 H+0 HETATM 101 H UNK 0 10.733 -3.581 3.064 0.00 0.00 H+0 HETATM 102 H UNK 0 9.700 -2.774 0.956 0.00 0.00 H+0 HETATM 103 H UNK 0 6.532 -1.569 2.662 0.00 0.00 H+0 HETATM 104 H UNK 0 6.405 0.195 2.122 0.00 0.00 H+0 HETATM 105 H UNK 0 7.946 -0.392 2.799 0.00 0.00 H+0 HETATM 106 H UNK 0 2.036 0.830 1.132 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.998 2.951 0.020 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.313 5.226 0.693 0.00 0.00 H+0 HETATM 109 H UNK 0 0.631 4.626 2.058 0.00 0.00 H+0 HETATM 110 H UNK 0 0.974 4.054 -0.931 0.00 0.00 H+0 HETATM 111 H UNK 0 2.052 3.342 0.285 0.00 0.00 H+0 HETATM 112 H UNK 0 2.820 5.629 0.973 0.00 0.00 H+0 HETATM 113 H UNK 0 3.044 5.313 -0.798 0.00 0.00 H+0 HETATM 114 H UNK 0 2.461 6.771 -3.442 0.00 0.00 H+0 HETATM 115 H UNK 0 2.138 5.198 -2.679 0.00 0.00 H+0 HETATM 116 H UNK 0 0.080 8.122 -2.843 0.00 0.00 H+0 HETATM 117 H UNK 0 0.559 8.882 -1.230 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.432 3.054 2.955 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.119 4.204 -0.100 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.152 2.642 -0.232 0.00 0.00 H+0 HETATM 121 H UNK 0 -5.441 2.147 0.105 0.00 0.00 H+0 HETATM 122 H UNK 0 -7.174 5.108 1.292 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.638 1.865 2.504 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.763 0.043 0.140 0.00 0.00 H+0 HETATM 125 H UNK 0 -8.069 -0.416 0.849 0.00 0.00 H+0 HETATM 126 H UNK 0 -7.385 1.046 1.573 0.00 0.00 H+0 HETATM 127 H UNK 0 -7.077 0.003 3.732 0.00 0.00 H+0 HETATM 128 H UNK 0 -9.214 0.683 3.988 0.00 0.00 H+0 HETATM 129 H UNK 0 -9.592 0.328 2.295 0.00 0.00 H+0 HETATM 130 H UNK 0 -9.758 -0.947 3.531 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.569 -2.333 3.255 0.00 0.00 H+0 HETATM 132 H UNK 0 -8.040 -2.174 4.211 0.00 0.00 H+0 HETATM 133 H UNK 0 -8.236 -2.565 2.500 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.800 -2.125 1.659 0.00 0.00 H+0 HETATM 135 H UNK 0 -7.455 -1.941 -1.205 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.683 -1.505 -1.302 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.973 -0.858 -2.386 0.00 0.00 H+0 HETATM 138 H UNK 0 -5.168 -2.356 -2.861 0.00 0.00 H+0 HETATM 139 H UNK 0 -7.872 -3.944 -2.091 0.00 0.00 H+0 CONECT 1 2 70 71 CONECT 2 1 3 68 CONECT 3 2 4 72 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 73 74 CONECT 7 6 8 75 76 CONECT 8 7 9 12 77 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 78 CONECT 12 8 13 79 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 17 80 CONECT 16 15 81 82 83 CONECT 17 15 18 35 84 CONECT 18 17 19 85 CONECT 19 18 20 86 CONECT 20 19 21 22 CONECT 21 20 87 88 89 CONECT 22 20 23 90 CONECT 23 22 24 25 91 CONECT 24 23 92 93 94 CONECT 25 23 26 33 95 CONECT 26 25 27 96 97 CONECT 27 26 28 32 CONECT 28 27 29 98 CONECT 29 28 30 99 CONECT 30 29 31 100 CONECT 31 30 32 101 CONECT 32 31 27 102 CONECT 33 25 34 CONECT 34 33 103 104 105 CONECT 35 17 36 106 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 46 107 CONECT 39 38 40 108 109 CONECT 40 39 41 110 111 CONECT 41 40 42 112 113 CONECT 42 41 43 CONECT 43 42 44 45 CONECT 44 43 114 115 CONECT 45 43 116 117 CONECT 46 38 47 118 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 119 120 CONECT 50 49 51 54 121 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 122 CONECT 54 50 55 123 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 62 124 CONECT 58 57 59 125 126 CONECT 59 58 60 61 127 CONECT 60 59 128 129 130 CONECT 61 59 131 132 133 CONECT 62 57 63 134 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 67 135 CONECT 66 65 136 137 138 CONECT 67 65 68 139 CONECT 68 67 69 2 CONECT 69 68 CONECT 70 1 CONECT 71 1 CONECT 72 3 CONECT 73 6 CONECT 74 6 CONECT 75 7 CONECT 76 7 CONECT 77 8 CONECT 78 11 CONECT 79 12 CONECT 80 15 CONECT 81 16 CONECT 82 16 CONECT 83 16 CONECT 84 17 CONECT 85 18 CONECT 86 19 CONECT 87 21 CONECT 88 21 CONECT 89 21 CONECT 90 22 CONECT 91 23 CONECT 92 24 CONECT 93 24 CONECT 94 24 CONECT 95 25 CONECT 96 26 CONECT 97 26 CONECT 98 28 CONECT 99 29 CONECT 100 30 CONECT 101 31 CONECT 102 32 CONECT 103 34 CONECT 104 34 CONECT 105 34 CONECT 106 35 CONECT 107 38 CONECT 108 39 CONECT 109 39 CONECT 110 40 CONECT 111 40 CONECT 112 41 CONECT 113 41 CONECT 114 44 CONECT 115 44 CONECT 116 45 CONECT 117 45 CONECT 118 46 CONECT 119 49 CONECT 120 49 CONECT 121 50 CONECT 122 53 CONECT 123 54 CONECT 124 57 CONECT 125 58 CONECT 126 58 CONECT 127 59 CONECT 128 60 CONECT 129 60 CONECT 130 60 CONECT 131 61 CONECT 132 61 CONECT 133 61 CONECT 134 62 CONECT 135 65 CONECT 136 66 CONECT 137 66 CONECT 138 66 CONECT 139 67 MASTER 0 0 0 0 0 0 0 0 139 0 280 0 END SMILES for NP0008144 ([D-Asp3,Dha7]MC-LR)[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C([H])[H])N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])C(=O)O[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0008144 ([D-Asp3,Dha7]MC-LR)InChI=1S/C47H70N10O12/c1-25(2)21-35-44(64)57-36(46(67)68)24-39(59)53-33(15-12-20-50-47(48)49)43(63)54-32(17-16-26(3)22-27(4)37(69-8)23-31-13-10-9-11-14-31)28(5)40(60)55-34(45(65)66)18-19-38(58)51-29(6)41(61)52-30(7)42(62)56-35/h9-11,13-14,16-17,22,25,27-28,30,32-37H,6,12,15,18-21,23-24H2,1-5,7-8H3,(H,51,58)(H,52,61)(H,53,59)(H,54,63)(H,55,60)(H,56,62)(H,57,64)(H,65,66)(H,67,68)(H4,48,49,50)/b17-16+,26-22+/t27-,28-,30+,32-,33-,34+,35-,36+,37-/m0/s1 3D Structure for NP0008144 ([D-Asp3,Dha7]MC-LR) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C47H70N10O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 967.1350 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 966.51747 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,19-dimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,19-dimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C47H70N10O12/c1-25(2)21-35-44(64)57-36(46(67)68)24-39(59)53-33(15-12-20-50-47(48)49)43(63)54-32(17-16-26(3)22-27(4)37(69-8)23-31-13-10-9-11-14-31)28(5)40(60)55-34(45(65)66)18-19-38(58)51-29(6)41(61)52-30(7)42(62)56-35/h9-11,13-14,16-17,22,25,27-28,30,32-37H,6,12,15,18-21,23-24H2,1-5,7-8H3,(H,51,58)(H,52,61)(H,53,59)(H,54,63)(H,55,60)(H,56,62)(H,57,64)(H,65,66)(H,67,68)(H4,48,49,50)/b17-16+,26-22+/t27-,28-,30+,32-,33-,34+,35-,36+,37-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | PENYTKSZIDPONS-NGLWDUFTSA-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 | NPA028835 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 6441615 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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