Showing NP-Card for [D-Leu1,D-Asp3]MC-RR (NP0011719)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 21:19:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:09:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0011719 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | [D-Leu1,D-Asp3]MC-RR | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | [D-Leu1,D-Asp3]MC-RR is found in Phormidium sp. DVL1003c. It was first documented in 2013 (PMID: 23601305). Based on a literature review very few articles have been published on [D-Leu1,D-Asp3]MC-RR. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0011719 ([D-Leu1,D-Asp3]MC-RR)Mrv1652307012121553D 155156 0 0 0 0 999 V2000 -4.5833 -6.1518 -1.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0797 -5.2854 -0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2539 -3.8687 -1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2383 -3.6029 -2.3695 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4276 -2.7959 -0.2475 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4160 -2.4850 0.7240 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4562 -3.5253 0.9929 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3460 -3.9754 -0.0577 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.2361 -2.9623 -0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2734 -5.0649 0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0186 -1.1239 0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6496 -0.8034 1.7122 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0183 -0.1964 -0.3951 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0106 0.6204 -1.0027 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4216 1.1962 -2.3125 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6228 2.0357 -2.4346 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6256 3.2887 -1.6413 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5796 3.0522 -0.2418 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6231 3.0774 0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5870 2.8420 1.9008 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8776 3.3498 -0.1302 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3024 1.5531 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5269 1.3795 1.1334 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4398 2.5724 -0.4959 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2172 2.4319 -1.2536 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2281 3.3396 -2.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1970 4.0960 -2.7047 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1552 3.3522 -3.3354 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9805 2.8507 -0.4896 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8353 2.2820 0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4665 1.2193 1.1537 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0128 2.8393 1.8658 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3388 3.3143 1.6286 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4295 4.7560 2.0832 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4656 5.6664 1.3546 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6010 7.0857 1.8099 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3328 7.1527 3.2263 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0754 7.8634 4.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8410 7.9523 5.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1591 8.5757 3.4385 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3024 2.4861 2.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 2.4971 3.6404 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2642 1.7002 1.7357 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9982 0.8606 0.5755 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9922 0.9146 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -0.0533 -0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8016 0.0193 -1.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0597 1.1975 -2.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5430 -1.0762 -2.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5743 -1.0818 -3.1633 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0323 -2.0433 -4.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9516 -1.4309 -2.7918 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6852 -0.6290 -1.7860 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1464 -0.5607 -0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3822 0.4797 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8605 0.5503 1.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1100 -0.4752 2.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8715 -1.5345 1.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3755 -1.5816 0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7277 -1.3375 -3.9885 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2482 -2.5462 -4.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5266 -0.4681 1.0701 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5097 -1.2453 1.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 -1.2532 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0867 -1.0432 -1.1519 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7780 -2.2011 0.2949 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 -3.1802 1.3315 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0057 -2.6880 2.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4498 -1.5291 2.7253 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1495 -3.5492 3.6591 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0219 -4.4199 0.7860 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4432 -4.1393 0.3673 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3903 -5.0626 1.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3501 -5.2607 2.2926 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4085 -5.7902 0.3363 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8016 -7.1306 0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1073 -5.8875 -2.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4748 -7.2028 -1.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6656 -2.0353 -0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8233 -2.4292 1.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9072 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1 0 0 0 0 71150 1 0 0 0 0 72151 1 0 0 0 0 72152 1 0 0 0 0 76153 1 0 0 0 0 76154 1 0 0 0 0 76155 1 0 0 0 0 M END 3D MOL for NP0011719 ([D-Leu1,D-Asp3]MC-RR)RDKit 3D 155156 0 0 0 0 0 0 0 0999 V2000 -4.5833 -6.1518 -1.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0797 -5.2854 -0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2539 -3.8687 -1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2383 -3.6029 -2.3695 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4276 -2.7959 -0.2475 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4160 -2.4850 0.7240 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4562 -3.5253 0.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3460 -3.9754 -0.0577 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.2361 -2.9623 -0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2734 -5.0649 0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0186 -1.1239 0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6496 -0.8034 1.7122 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0183 -0.1964 -0.3951 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0106 0.6204 -1.0027 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4216 1.1962 -2.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6228 2.0357 -2.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6256 3.2887 -1.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5796 3.0522 -0.2418 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6231 3.0774 0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5870 2.8420 1.9008 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8776 3.3498 -0.1302 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3024 1.5531 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5269 1.3795 1.1334 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4398 2.5724 -0.4959 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2172 2.4319 -1.2536 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2281 3.3396 -2.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1970 4.0960 -2.7047 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1552 3.3522 -3.3354 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9805 2.8507 -0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8353 2.2820 0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4665 1.2193 1.1537 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0128 2.8393 1.8658 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3388 3.3143 1.6286 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4295 4.7560 2.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4656 5.6664 1.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6010 7.0857 1.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3328 7.1527 3.2263 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0754 7.8634 4.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8410 7.9523 5.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1591 8.5757 3.4385 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3024 2.4861 2.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 2.4971 3.6404 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2642 1.7002 1.7357 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9982 0.8606 0.5755 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9922 0.9146 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -0.0533 -0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8016 0.0193 -1.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0597 1.1975 -2.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5430 -1.0762 -2.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5743 -1.0818 -3.1633 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0323 -2.0433 -4.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9516 -1.4309 -2.7918 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6852 -0.6290 -1.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1464 -0.5607 -0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3822 0.4797 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8605 0.5503 1.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1100 -0.4752 2.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8715 -1.5345 1.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3755 -1.5816 0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7277 -1.3375 -3.9885 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2482 -2.5462 -4.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5266 -0.4681 1.0701 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5097 -1.2453 1.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 -1.2532 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0867 -1.0432 -1.1519 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7780 -2.2011 0.2949 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 -3.1802 1.3315 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0057 -2.6880 2.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4498 -1.5291 2.7253 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1495 -3.5492 3.6591 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0219 -4.4199 0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4432 -4.1393 0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3903 -5.0626 1.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3501 -5.2607 2.2926 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4085 -5.7902 0.3363 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8016 -7.1306 0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1073 -5.8875 -2.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4748 -7.2028 -1.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6656 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0 0 0 0 0 -5.0106 0.6204 -1.0027 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4216 1.1962 -2.3125 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6228 2.0357 -2.4346 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6256 3.2887 -1.6413 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5796 3.0522 -0.2418 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6231 3.0774 0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5870 2.8420 1.9008 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8776 3.3498 -0.1302 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3024 1.5531 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5269 1.3795 1.1334 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4398 2.5724 -0.4959 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2172 2.4319 -1.2536 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2281 3.3396 -2.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1970 4.0960 -2.7047 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1552 3.3522 -3.3354 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9805 2.8507 -0.4896 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8353 2.2820 0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4665 1.2193 1.1537 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0128 2.8393 1.8658 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3388 3.3143 1.6286 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4295 4.7560 2.0832 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4656 5.6664 1.3546 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6010 7.0857 1.8099 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3328 7.1527 3.2263 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0754 7.8634 4.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8410 7.9523 5.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1591 8.5757 3.4385 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3024 2.4861 2.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 2.4971 3.6404 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2642 1.7002 1.7357 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9982 0.8606 0.5755 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9922 0.9146 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -0.0533 -0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8016 0.0193 -1.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0597 1.1975 -2.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5430 -1.0762 -2.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5743 -1.0818 -3.1633 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0323 -2.0433 -4.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9516 -1.4309 -2.7918 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6852 -0.6290 -1.7860 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1464 -0.5607 -0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3822 0.4797 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8605 0.5503 1.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1100 -0.4752 2.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8715 -1.5345 1.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3755 -1.5816 0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7277 -1.3375 -3.9885 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2482 -2.5462 -4.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5266 -0.4681 1.0701 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5097 -1.2453 1.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 -1.2532 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0867 -1.0432 -1.1519 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7780 -2.2011 0.2949 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 -3.1802 1.3315 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0057 -2.6880 2.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4498 -1.5291 2.7253 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1495 -3.5492 3.6591 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0219 -4.4199 0.7860 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4432 -4.1393 0.3673 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3903 -5.0626 1.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3501 -5.2607 2.2926 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4085 -5.7902 0.3363 N 0 0 0 0 0 0 0 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0 0 0 0 0 2.0556 9.2304 2.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1031 8.4169 3.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2512 1.7045 2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0588 1.3286 0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0775 1.8719 -1.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6673 -0.9857 -0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7529 0.9975 -3.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4433 2.0535 -2.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1102 1.5637 -2.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3929 -1.9714 -1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6165 -0.0982 -3.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1873 -3.0538 -3.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9593 -1.7683 -4.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6119 -1.8853 -5.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0097 -2.5370 -2.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8247 0.4360 -2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7613 -0.9914 -1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1568 1.3114 -0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2591 1.3820 1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7086 -0.4393 3.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0640 -2.3394 2.4759 H 0 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9 1 0 0 0 0 8 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 3 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 14 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 25 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 3 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 33 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 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 52 60 1 0 0 0 0 60 61 1 0 0 0 0 44 62 1 0 0 0 0 62 63 1 0 0 0 0 62 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 68 69 2 0 0 0 0 68 70 1 0 0 0 0 67 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 73 75 1 0 0 0 0 75 76 1 0 0 0 0 75 2 1 0 0 0 0 59 54 1 0 0 0 0 1 77 1 0 0 0 0 1 78 1 0 0 0 0 5 79 1 0 0 0 0 6 80 1 1 0 0 0 7 81 1 0 0 0 0 7 82 1 0 0 0 0 8 83 1 6 0 0 0 9 84 1 0 0 0 0 9 85 1 0 0 0 0 9 86 1 0 0 0 0 10 87 1 0 0 0 0 10 88 1 0 0 0 0 10 89 1 0 0 0 0 13 90 1 0 0 0 0 14 91 1 6 0 0 0 15 92 1 0 0 0 0 15 93 1 0 0 0 0 16 94 1 0 0 0 0 16 95 1 0 0 0 0 17 96 1 0 0 0 0 17 97 1 0 0 0 0 20 98 1 0 0 0 0 20 99 1 0 0 0 0 21100 1 0 0 0 0 21101 1 0 0 0 0 24102 1 0 0 0 0 25103 1 6 0 0 0 28104 1 0 0 0 0 29105 1 0 0 0 0 29106 1 0 0 0 0 32107 1 0 0 0 0 33108 1 6 0 0 0 34109 1 0 0 0 0 34110 1 0 0 0 0 35111 1 0 0 0 0 35112 1 0 0 0 0 36113 1 0 0 0 0 36114 1 0 0 0 0 39115 1 0 0 0 0 39116 1 0 0 0 0 40117 1 0 0 0 0 40118 1 0 0 0 0 43119 1 0 0 0 0 44120 1 6 0 0 0 45121 1 0 0 0 0 46122 1 0 0 0 0 48123 1 0 0 0 0 48124 1 0 0 0 0 48125 1 0 0 0 0 49126 1 0 0 0 0 50127 1 6 0 0 0 51128 1 0 0 0 0 51129 1 0 0 0 0 51130 1 0 0 0 0 52131 1 1 0 0 0 53132 1 0 0 0 0 53133 1 0 0 0 0 55134 1 0 0 0 0 56135 1 0 0 0 0 57136 1 0 0 0 0 58137 1 0 0 0 0 59138 1 0 0 0 0 61139 1 0 0 0 0 61140 1 0 0 0 0 61141 1 0 0 0 0 62142 1 1 0 0 0 63143 1 0 0 0 0 63144 1 0 0 0 0 63145 1 0 0 0 0 66146 1 0 0 0 0 67147 1 1 0 0 0 70148 1 0 0 0 0 71149 1 0 0 0 0 71150 1 0 0 0 0 72151 1 0 0 0 0 72152 1 0 0 0 0 76153 1 0 0 0 0 76154 1 0 0 0 0 76155 1 0 0 0 0 M END > <DATABASE_ID> NP0011719 > <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(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])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C51H79N13O12/c1-28(2)24-38-47(71)60-36(17-13-23-57-51(54)55)46(70)63-39(49(74)75)27-41(65)58-35(16-12-22-56-50(52)53)45(69)59-34(19-18-29(3)25-30(4)40(76-8)26-33-14-10-9-11-15-33)31(5)43(67)61-37(48(72)73)20-21-42(66)64(7)32(6)44(68)62-38/h9-11,14-15,18-19,25,28,30-31,34-40H,6,12-13,16-17,20-24,26-27H2,1-5,7-8H3,(H,58,65)(H,59,69)(H,60,71)(H,61,67)(H,62,68)(H,63,70)(H,72,73)(H,74,75)(H4,52,53,56)(H4,54,55,57)/b19-18+,29-25+/t30-,31-,34-,35-,36-,37+,38+,39+,40-/m0/s1 > <INCHI_KEY> UITNVKFCFUVOFG-JAQPLRKGSA-N > <FORMULA> C51H79N13O12 > <MOLECULAR_WEIGHT> 1066.272 > <EXACT_MASS> 1065.597115036 > <JCHEM_ACCEPTOR_COUNT> 18 > <JCHEM_ATOM_COUNT> 155 > <JCHEM_AVERAGE_POLARIZABILITY> 113.00746828562617 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 12 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (5R,8S,11R,15S,18S,19S,22R)-8,15-bis({3-[(diaminomethylidene)amino]propyl})-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,19-dimethyl-2-methylidene-5-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid > <ALOGPS_LOGP> 0.42 > <JCHEM_LOGP> -4.287076276366632 > <ALOGPS_LOGS> -5.15 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 3.52346489882213 > <JCHEM_PKA_STRONGEST_ACIDIC> 2.9209214943646566 > <JCHEM_PKA_STRONGEST_BASIC> 11.118905239026985 > <JCHEM_POLAR_SURFACE_AREA> 407.5399999999999 > <JCHEM_REFRACTIVITY> 281.84020000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 19 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.51e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (5R,8S,11R,15S,18S,19S,22R)-8,15-bis({3-[(diaminomethylidene)amino]propyl})-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,19-dimethyl-2-methylidene-5-(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 NP0011719 ([D-Leu1,D-Asp3]MC-RR)RDKit 3D 155156 0 0 0 0 0 0 0 0999 V2000 -4.5833 -6.1518 -1.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0797 -5.2854 -0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2539 -3.8687 -1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2383 -3.6029 -2.3695 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4276 -2.7959 -0.2475 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4160 -2.4850 0.7240 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4562 -3.5253 0.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3460 -3.9754 -0.0577 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.2361 -2.9623 -0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2734 -5.0649 0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0186 -1.1239 0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6496 -0.8034 1.7122 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0183 -0.1964 -0.3951 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0106 0.6204 -1.0027 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4216 1.1962 -2.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6228 2.0357 -2.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6256 3.2887 -1.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5796 3.0522 -0.2418 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6231 3.0774 0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5870 2.8420 1.9008 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8776 3.3498 -0.1302 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3024 1.5531 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5269 1.3795 1.1334 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4398 2.5724 -0.4959 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2172 2.4319 -1.2536 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2281 3.3396 -2.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1970 4.0960 -2.7047 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1552 3.3522 -3.3354 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9805 2.8507 -0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8353 2.2820 0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4665 1.2193 1.1537 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0128 2.8393 1.8658 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3388 3.3143 1.6286 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4295 4.7560 2.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4656 5.6664 1.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6010 7.0857 1.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3328 7.1527 3.2263 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0754 7.8634 4.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8410 7.9523 5.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1591 8.5757 3.4385 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3024 2.4861 2.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 2.4971 3.6404 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2642 1.7002 1.7357 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9982 0.8606 0.5755 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9922 0.9146 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -0.0533 -0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8016 0.0193 -1.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0597 1.1975 -2.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5430 -1.0762 -2.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5743 -1.0818 -3.1633 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0323 -2.0433 -4.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9516 -1.4309 -2.7918 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6852 -0.6290 -1.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1464 -0.5607 -0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3822 0.4797 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8605 0.5503 1.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1100 -0.4752 2.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8715 -1.5345 1.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3755 -1.5816 0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7277 -1.3375 -3.9885 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2482 -2.5462 -4.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5266 -0.4681 1.0701 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5097 -1.2453 1.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 -1.2532 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0867 -1.0432 -1.1519 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7780 -2.2011 0.2949 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 -3.1802 1.3315 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0057 -2.6880 2.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4498 -1.5291 2.7253 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1495 -3.5492 3.6591 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0219 -4.4199 0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4432 -4.1393 0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3903 -5.0626 1.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3501 -5.2607 2.2926 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4085 -5.7902 0.3363 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8016 -7.1306 0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1073 -5.8875 -2.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4748 -7.2028 -1.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6656 -2.0353 -0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8233 -2.4292 1.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9072 -4.4080 1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0574 -3.1346 1.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8097 -4.4984 -0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7680 -2.3719 0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0661 -3.5160 -1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7667 -2.3319 -1.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6017 -4.8416 1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7313 -6.0333 0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1327 -5.2280 -0.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9968 -0.0305 -0.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1505 -0.1106 -1.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6027 0.3198 -3.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5255 1.6976 -2.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5259 1.3872 -2.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7843 2.3204 -3.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7953 3.9861 -1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5827 3.8659 -1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9701 3.5446 2.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1637 1.9462 2.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2703 2.6036 -0.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4182 4.2196 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6627 3.5714 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 1.4142 -1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6841 4.2339 -3.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1145 2.5921 -1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9796 3.9664 -0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3848 2.9121 2.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5767 3.3263 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4843 5.1033 1.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2068 4.8546 3.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5796 5.2998 1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7027 5.5964 0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6341 7.4110 1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1384 7.6899 1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1110 7.8688 5.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6677 8.1073 6.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0556 9.2304 2.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1031 8.4169 3.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2512 1.7045 2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0588 1.3286 0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0775 1.8719 -1.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6673 -0.9857 -0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7529 0.9975 -3.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4433 2.0535 -2.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1102 1.5637 -2.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3929 -1.9714 -1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6165 -0.0982 -3.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1873 -3.0538 -3.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9593 -1.7683 -4.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6119 -1.8853 -5.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0097 -2.5370 -2.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8247 0.4360 -2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7613 -0.9914 -1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1568 1.3114 -0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2591 1.3820 1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7086 -0.4393 3.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0640 -2.3394 2.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9701 -2.4247 0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4569 -3.2950 -4.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0143 -2.9306 -3.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8083 -2.3976 -5.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7225 -0.1637 1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1418 -1.4596 2.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7317 -2.2642 1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4488 -0.6510 2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0235 -2.2005 -0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6889 -3.4973 1.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5263 -4.2875 3.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0456 -5.2194 1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5906 -4.7833 -0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5003 -4.3041 -0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7199 -3.0744 0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8538 -7.3558 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6075 -7.1672 1.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1370 -7.8277 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 6 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 3 19 20 1 0 19 21 1 0 14 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 25 29 1 0 29 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 2 3 38 39 1 0 38 40 1 0 33 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 44 45 1 0 45 46 2 0 46 47 1 0 47 48 1 0 47 49 2 0 49 50 1 0 50 51 1 0 50 52 1 0 52 53 1 0 53 54 1 0 54 55 2 0 55 56 1 0 56 57 2 0 57 58 1 0 58 59 2 0 52 60 1 0 60 61 1 0 44 62 1 0 62 63 1 0 62 64 1 0 64 65 2 0 64 66 1 0 66 67 1 0 67 68 1 0 68 69 2 0 68 70 1 0 67 71 1 0 71 72 1 0 72 73 1 0 73 74 2 0 73 75 1 0 75 76 1 0 75 2 1 0 59 54 1 0 1 77 1 0 1 78 1 0 5 79 1 0 6 80 1 1 7 81 1 0 7 82 1 0 8 83 1 6 9 84 1 0 9 85 1 0 9 86 1 0 10 87 1 0 10 88 1 0 10 89 1 0 13 90 1 0 14 91 1 6 15 92 1 0 15 93 1 0 16 94 1 0 16 95 1 0 17 96 1 0 17 97 1 0 20 98 1 0 20 99 1 0 21100 1 0 21101 1 0 24102 1 0 25103 1 6 28104 1 0 29105 1 0 29106 1 0 32107 1 0 33108 1 6 34109 1 0 34110 1 0 35111 1 0 35112 1 0 36113 1 0 36114 1 0 39115 1 0 39116 1 0 40117 1 0 40118 1 0 43119 1 0 44120 1 6 45121 1 0 46122 1 0 48123 1 0 48124 1 0 48125 1 0 49126 1 0 50127 1 6 51128 1 0 51129 1 0 51130 1 0 52131 1 1 53132 1 0 53133 1 0 55134 1 0 56135 1 0 57136 1 0 58137 1 0 59138 1 0 61139 1 0 61140 1 0 61141 1 0 62142 1 1 63143 1 0 63144 1 0 63145 1 0 66146 1 0 67147 1 1 70148 1 0 71149 1 0 71150 1 0 72151 1 0 72152 1 0 76153 1 0 76154 1 0 76155 1 0 M END PDB for NP0011719 ([D-Leu1,D-Asp3]MC-RR)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 -4.583 -6.152 -1.669 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.080 -5.285 -0.807 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.254 -3.869 -1.108 0.00 0.00 C+0 HETATM 4 O UNK 0 -4.238 -3.603 -2.369 0.00 0.00 O+0 HETATM 5 N UNK 0 -4.428 -2.796 -0.248 0.00 0.00 N+0 HETATM 6 C UNK 0 -5.416 -2.485 0.724 0.00 0.00 C+0 HETATM 7 C UNK 0 -6.456 -3.525 0.993 0.00 0.00 C+0 HETATM 8 C UNK 0 -7.346 -3.975 -0.058 0.00 0.00 C+0 HETATM 9 C UNK 0 -8.236 -2.962 -0.704 0.00 0.00 C+0 HETATM 10 C UNK 0 -8.273 -5.065 0.511 0.00 0.00 C+0 HETATM 11 C UNK 0 -6.019 -1.124 0.621 0.00 0.00 C+0 HETATM 12 O UNK 0 -6.650 -0.803 1.712 0.00 0.00 O+0 HETATM 13 N UNK 0 -6.018 -0.196 -0.395 0.00 0.00 N+0 HETATM 14 C UNK 0 -5.011 0.620 -1.003 0.00 0.00 C+0 HETATM 15 C UNK 0 -5.422 1.196 -2.313 0.00 0.00 C+0 HETATM 16 C UNK 0 -6.623 2.036 -2.435 0.00 0.00 C+0 HETATM 17 C UNK 0 -6.626 3.289 -1.641 0.00 0.00 C+0 HETATM 18 N UNK 0 -6.580 3.052 -0.242 0.00 0.00 N+0 HETATM 19 C UNK 0 -7.623 3.077 0.490 0.00 0.00 C+0 HETATM 20 N UNK 0 -7.587 2.842 1.901 0.00 0.00 N+0 HETATM 21 N UNK 0 -8.878 3.350 -0.130 0.00 0.00 N+0 HETATM 22 C UNK 0 -4.302 1.553 -0.136 0.00 0.00 C+0 HETATM 23 O UNK 0 -4.527 1.379 1.133 0.00 0.00 O+0 HETATM 24 N UNK 0 -3.440 2.572 -0.496 0.00 0.00 N+0 HETATM 25 C UNK 0 -2.217 2.432 -1.254 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.228 3.340 -2.463 0.00 0.00 C+0 HETATM 27 O UNK 0 -3.197 4.096 -2.705 0.00 0.00 O+0 HETATM 28 O UNK 0 -1.155 3.352 -3.335 0.00 0.00 O+0 HETATM 29 C UNK 0 -0.981 2.851 -0.490 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.835 2.282 0.843 0.00 0.00 C+0 HETATM 31 O UNK 0 -1.466 1.219 1.154 0.00 0.00 O+0 HETATM 32 N UNK 0 -0.013 2.839 1.866 0.00 0.00 N+0 HETATM 33 C UNK 0 1.339 3.314 1.629 0.00 0.00 C+0 HETATM 34 C UNK 0 1.430 4.756 2.083 0.00 0.00 C+0 HETATM 35 C UNK 0 0.466 5.666 1.355 0.00 0.00 C+0 HETATM 36 C UNK 0 0.601 7.086 1.810 0.00 0.00 C+0 HETATM 37 N UNK 0 0.333 7.153 3.226 0.00 0.00 N+0 HETATM 38 C UNK 0 1.075 7.863 4.002 0.00 0.00 C+0 HETATM 39 N UNK 0 0.841 7.952 5.398 0.00 0.00 N+0 HETATM 40 N UNK 0 2.159 8.576 3.438 0.00 0.00 N+0 HETATM 41 C UNK 0 2.302 2.486 2.389 0.00 0.00 C+0 HETATM 42 O UNK 0 2.246 2.497 3.640 0.00 0.00 O+0 HETATM 43 N UNK 0 3.264 1.700 1.736 0.00 0.00 N+0 HETATM 44 C UNK 0 2.998 0.861 0.576 0.00 0.00 C+0 HETATM 45 C UNK 0 3.992 0.915 -0.464 0.00 0.00 C+0 HETATM 46 C UNK 0 4.796 -0.053 -0.824 0.00 0.00 C+0 HETATM 47 C UNK 0 5.802 0.019 -1.883 0.00 0.00 C+0 HETATM 48 C UNK 0 6.060 1.198 -2.727 0.00 0.00 C+0 HETATM 49 C UNK 0 6.543 -1.076 -2.118 0.00 0.00 C+0 HETATM 50 C UNK 0 7.574 -1.082 -3.163 0.00 0.00 C+0 HETATM 51 C UNK 0 7.032 -2.043 -4.251 0.00 0.00 C+0 HETATM 52 C UNK 0 8.952 -1.431 -2.792 0.00 0.00 C+0 HETATM 53 C UNK 0 9.685 -0.629 -1.786 0.00 0.00 C+0 HETATM 54 C UNK 0 9.146 -0.561 -0.428 0.00 0.00 C+0 HETATM 55 C UNK 0 8.382 0.480 0.036 0.00 0.00 C+0 HETATM 56 C UNK 0 7.861 0.550 1.317 0.00 0.00 C+0 HETATM 57 C UNK 0 8.110 -0.475 2.201 0.00 0.00 C+0 HETATM 58 C UNK 0 8.871 -1.535 1.774 0.00 0.00 C+0 HETATM 59 C UNK 0 9.376 -1.582 0.503 0.00 0.00 C+0 HETATM 60 O UNK 0 9.728 -1.337 -3.989 0.00 0.00 O+0 HETATM 61 C UNK 0 10.248 -2.546 -4.373 0.00 0.00 C+0 HETATM 62 C UNK 0 2.527 -0.468 1.070 0.00 0.00 C+0 HETATM 63 C UNK 0 3.510 -1.245 1.889 0.00 0.00 C+0 HETATM 64 C UNK 0 1.781 -1.253 0.073 0.00 0.00 C+0 HETATM 65 O UNK 0 2.087 -1.043 -1.152 0.00 0.00 O+0 HETATM 66 N UNK 0 0.778 -2.201 0.295 0.00 0.00 N+0 HETATM 67 C UNK 0 0.667 -3.180 1.331 0.00 0.00 C+0 HETATM 68 C UNK 0 0.006 -2.688 2.559 0.00 0.00 C+0 HETATM 69 O UNK 0 -0.450 -1.529 2.725 0.00 0.00 O+0 HETATM 70 O UNK 0 -0.150 -3.549 3.659 0.00 0.00 O+0 HETATM 71 C UNK 0 -0.022 -4.420 0.786 0.00 0.00 C+0 HETATM 72 C UNK 0 -1.443 -4.139 0.367 0.00 0.00 C+0 HETATM 73 C UNK 0 -2.390 -5.063 1.038 0.00 0.00 C+0 HETATM 74 O UNK 0 -2.350 -5.261 2.293 0.00 0.00 O+0 HETATM 75 N UNK 0 -3.409 -5.790 0.336 0.00 0.00 N+0 HETATM 76 C UNK 0 -3.802 -7.131 0.797 0.00 0.00 C+0 HETATM 77 H UNK 0 -5.107 -5.888 -2.568 0.00 0.00 H+0 HETATM 78 H UNK 0 -4.475 -7.203 -1.477 0.00 0.00 H+0 HETATM 79 H UNK 0 -3.666 -2.035 -0.305 0.00 0.00 H+0 HETATM 80 H UNK 0 -4.823 -2.429 1.697 0.00 0.00 H+0 HETATM 81 H UNK 0 -5.907 -4.408 1.433 0.00 0.00 H+0 HETATM 82 H UNK 0 -7.057 -3.135 1.867 0.00 0.00 H+0 HETATM 83 H UNK 0 -6.810 -4.498 -0.874 0.00 0.00 H+0 HETATM 84 H UNK 0 -8.768 -2.372 0.078 0.00 0.00 H+0 HETATM 85 H UNK 0 -9.066 -3.516 -1.238 0.00 0.00 H+0 HETATM 86 H UNK 0 -7.767 -2.332 -1.450 0.00 0.00 H+0 HETATM 87 H UNK 0 -8.602 -4.842 1.526 0.00 0.00 H+0 HETATM 88 H UNK 0 -7.731 -6.033 0.560 0.00 0.00 H+0 HETATM 89 H UNK 0 -9.133 -5.228 -0.159 0.00 0.00 H+0 HETATM 90 H UNK 0 -6.997 -0.031 -0.837 0.00 0.00 H+0 HETATM 91 H UNK 0 -4.151 -0.111 -1.366 0.00 0.00 H+0 HETATM 92 H UNK 0 -5.603 0.320 -3.055 0.00 0.00 H+0 HETATM 93 H UNK 0 -4.526 1.698 -2.799 0.00 0.00 H+0 HETATM 94 H UNK 0 -7.526 1.387 -2.172 0.00 0.00 H+0 HETATM 95 H UNK 0 -6.784 2.320 -3.542 0.00 0.00 H+0 HETATM 96 H UNK 0 -5.795 3.986 -1.930 0.00 0.00 H+0 HETATM 97 H UNK 0 -7.583 3.866 -1.866 0.00 0.00 H+0 HETATM 98 H UNK 0 -7.970 3.545 2.544 0.00 0.00 H+0 HETATM 99 H UNK 0 -7.164 1.946 2.231 0.00 0.00 H+0 HETATM 100 H UNK 0 -9.270 2.604 -0.772 0.00 0.00 H+0 HETATM 101 H UNK 0 -9.418 4.220 0.010 0.00 0.00 H+0 HETATM 102 H UNK 0 -3.663 3.571 -0.190 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.050 1.414 -1.634 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.684 4.234 -3.585 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.115 2.592 -1.157 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.980 3.966 -0.471 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.385 2.912 2.835 0.00 0.00 H+0 HETATM 108 H UNK 0 1.577 3.326 0.539 0.00 0.00 H+0 HETATM 109 H UNK 0 2.484 5.103 1.923 0.00 0.00 H+0 HETATM 110 H UNK 0 1.207 4.855 3.167 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.580 5.300 1.461 0.00 0.00 H+0 HETATM 112 H UNK 0 0.703 5.596 0.272 0.00 0.00 H+0 HETATM 113 H UNK 0 1.634 7.411 1.561 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.138 7.690 1.252 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.111 7.869 5.797 0.00 0.00 H+0 HETATM 116 H UNK 0 1.668 8.107 6.022 0.00 0.00 H+0 HETATM 117 H UNK 0 2.056 9.230 2.638 0.00 0.00 H+0 HETATM 118 H UNK 0 3.103 8.417 3.870 0.00 0.00 H+0 HETATM 119 H UNK 0 4.251 1.704 2.105 0.00 0.00 H+0 HETATM 120 H UNK 0 2.059 1.329 0.130 0.00 0.00 H+0 HETATM 121 H UNK 0 4.077 1.872 -1.004 0.00 0.00 H+0 HETATM 122 H UNK 0 4.667 -0.986 -0.252 0.00 0.00 H+0 HETATM 123 H UNK 0 5.753 0.998 -3.802 0.00 0.00 H+0 HETATM 124 H UNK 0 5.443 2.054 -2.421 0.00 0.00 H+0 HETATM 125 H UNK 0 7.110 1.564 -2.700 0.00 0.00 H+0 HETATM 126 H UNK 0 6.393 -1.971 -1.542 0.00 0.00 H+0 HETATM 127 H UNK 0 7.617 -0.098 -3.711 0.00 0.00 H+0 HETATM 128 H UNK 0 7.187 -3.054 -3.844 0.00 0.00 H+0 HETATM 129 H UNK 0 5.959 -1.768 -4.350 0.00 0.00 H+0 HETATM 130 H UNK 0 7.612 -1.885 -5.162 0.00 0.00 H+0 HETATM 131 H UNK 0 9.010 -2.537 -2.541 0.00 0.00 H+0 HETATM 132 H UNK 0 9.825 0.436 -2.136 0.00 0.00 H+0 HETATM 133 H UNK 0 10.761 -0.991 -1.687 0.00 0.00 H+0 HETATM 134 H UNK 0 8.157 1.311 -0.605 0.00 0.00 H+0 HETATM 135 H UNK 0 7.259 1.382 1.662 0.00 0.00 H+0 HETATM 136 H UNK 0 7.709 -0.439 3.213 0.00 0.00 H+0 HETATM 137 H UNK 0 9.064 -2.339 2.476 0.00 0.00 H+0 HETATM 138 H UNK 0 9.970 -2.425 0.192 0.00 0.00 H+0 HETATM 139 H UNK 0 9.457 -3.295 -4.566 0.00 0.00 H+0 HETATM 140 H UNK 0 11.014 -2.931 -3.652 0.00 0.00 H+0 HETATM 141 H UNK 0 10.808 -2.398 -5.328 0.00 0.00 H+0 HETATM 142 H UNK 0 1.722 -0.164 1.829 0.00 0.00 H+0 HETATM 143 H UNK 0 3.142 -1.460 2.942 0.00 0.00 H+0 HETATM 144 H UNK 0 3.732 -2.264 1.503 0.00 0.00 H+0 HETATM 145 H UNK 0 4.449 -0.651 2.098 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.024 -2.200 -0.411 0.00 0.00 H+0 HETATM 147 H UNK 0 1.689 -3.497 1.605 0.00 0.00 H+0 HETATM 148 H UNK 0 0.526 -4.287 3.844 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.046 -5.219 1.550 0.00 0.00 H+0 HETATM 150 H UNK 0 0.591 -4.783 -0.063 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.500 -4.304 -0.727 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.720 -3.074 0.523 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.854 -7.356 0.554 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.607 -7.167 1.883 0.00 0.00 H+0 HETATM 155 H UNK 0 -3.137 -7.828 0.226 0.00 0.00 H+0 CONECT 1 2 77 78 CONECT 2 1 3 75 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 79 CONECT 6 5 7 11 80 CONECT 7 6 8 81 82 CONECT 8 7 9 10 83 CONECT 9 8 84 85 86 CONECT 10 8 87 88 89 CONECT 11 6 12 13 CONECT 12 11 CONECT 13 11 14 90 CONECT 14 13 15 22 91 CONECT 15 14 16 92 93 CONECT 16 15 17 94 95 CONECT 17 16 18 96 97 CONECT 18 17 19 CONECT 19 18 20 21 CONECT 20 19 98 99 CONECT 21 19 100 101 CONECT 22 14 23 24 CONECT 23 22 CONECT 24 22 25 102 CONECT 25 24 26 29 103 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 104 CONECT 29 25 30 105 106 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 107 CONECT 33 32 34 41 108 CONECT 34 33 35 109 110 CONECT 35 34 36 111 112 CONECT 36 35 37 113 114 CONECT 37 36 38 CONECT 38 37 39 40 CONECT 39 38 115 116 CONECT 40 38 117 118 CONECT 41 33 42 43 CONECT 42 41 CONECT 43 41 44 119 CONECT 44 43 45 62 120 CONECT 45 44 46 121 CONECT 46 45 47 122 CONECT 47 46 48 49 CONECT 48 47 123 124 125 CONECT 49 47 50 126 CONECT 50 49 51 52 127 CONECT 51 50 128 129 130 CONECT 52 50 53 60 131 CONECT 53 52 54 132 133 CONECT 54 53 55 59 CONECT 55 54 56 134 CONECT 56 55 57 135 CONECT 57 56 58 136 CONECT 58 57 59 137 CONECT 59 58 54 138 CONECT 60 52 61 CONECT 61 60 139 140 141 CONECT 62 44 63 64 142 CONECT 63 62 143 144 145 CONECT 64 62 65 66 CONECT 65 64 CONECT 66 64 67 146 CONECT 67 66 68 71 147 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 148 CONECT 71 67 72 149 150 CONECT 72 71 73 151 152 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 2 CONECT 76 75 153 154 155 CONECT 77 1 CONECT 78 1 CONECT 79 5 CONECT 80 6 CONECT 81 7 CONECT 82 7 CONECT 83 8 CONECT 84 9 CONECT 85 9 CONECT 86 9 CONECT 87 10 CONECT 88 10 CONECT 89 10 CONECT 90 13 CONECT 91 14 CONECT 92 15 CONECT 93 15 CONECT 94 16 CONECT 95 16 CONECT 96 17 CONECT 97 17 CONECT 98 20 CONECT 99 20 CONECT 100 21 CONECT 101 21 CONECT 102 24 CONECT 103 25 CONECT 104 28 CONECT 105 29 CONECT 106 29 CONECT 107 32 CONECT 108 33 CONECT 109 34 CONECT 110 34 CONECT 111 35 CONECT 112 35 CONECT 113 36 CONECT 114 36 CONECT 115 39 CONECT 116 39 CONECT 117 40 CONECT 118 40 CONECT 119 43 CONECT 120 44 CONECT 121 45 CONECT 122 46 CONECT 123 48 CONECT 124 48 CONECT 125 48 CONECT 126 49 CONECT 127 50 CONECT 128 51 CONECT 129 51 CONECT 130 51 CONECT 131 52 CONECT 132 53 CONECT 133 53 CONECT 134 55 CONECT 135 56 CONECT 136 57 CONECT 137 58 CONECT 138 59 CONECT 139 61 CONECT 140 61 CONECT 141 61 CONECT 142 62 CONECT 143 63 CONECT 144 63 CONECT 145 63 CONECT 146 66 CONECT 147 67 CONECT 148 70 CONECT 149 71 CONECT 150 71 CONECT 151 72 CONECT 152 72 CONECT 153 76 CONECT 154 76 CONECT 155 76 MASTER 0 0 0 0 0 0 0 0 155 0 312 0 END SMILES for NP0011719 ([D-Leu1,D-Asp3]MC-RR)[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(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])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H] INCHI for NP0011719 ([D-Leu1,D-Asp3]MC-RR)InChI=1S/C51H79N13O12/c1-28(2)24-38-47(71)60-36(17-13-23-57-51(54)55)46(70)63-39(49(74)75)27-41(65)58-35(16-12-22-56-50(52)53)45(69)59-34(19-18-29(3)25-30(4)40(76-8)26-33-14-10-9-11-15-33)31(5)43(67)61-37(48(72)73)20-21-42(66)64(7)32(6)44(68)62-38/h9-11,14-15,18-19,25,28,30-31,34-40H,6,12-13,16-17,20-24,26-27H2,1-5,7-8H3,(H,58,65)(H,59,69)(H,60,71)(H,61,67)(H,62,68)(H,63,70)(H,72,73)(H,74,75)(H4,52,53,56)(H4,54,55,57)/b19-18+,29-25+/t30-,31-,34-,35-,36-,37+,38+,39+,40-/m0/s1 3D Structure for NP0011719 ([D-Leu1,D-Asp3]MC-RR) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C51H79N13O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1066.2720 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1065.59712 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (5R,8S,11R,15S,18S,19S,22R)-8,15-bis({3-[(diaminomethylidene)amino]propyl})-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,19-dimethyl-2-methylidene-5-(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)-8,15-bis({3-[(diaminomethylidene)amino]propyl})-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,19-dimethyl-2-methylidene-5-(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](CCCN=C(N)N)NC(=O)[C@@H](CC(C)C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C51H79N13O12/c1-28(2)24-38-47(71)60-36(17-13-23-57-51(54)55)46(70)63-39(49(74)75)27-41(65)58-35(16-12-22-56-50(52)53)45(69)59-34(19-18-29(3)25-30(4)40(76-8)26-33-14-10-9-11-15-33)31(5)43(67)61-37(48(72)73)20-21-42(66)64(7)32(6)44(68)62-38/h9-11,14-15,18-19,25,28,30-31,34-40H,6,12-13,16-17,20-24,26-27H2,1-5,7-8H3,(H,58,65)(H,59,69)(H,60,71)(H,61,67)(H,62,68)(H,63,70)(H,72,73)(H,74,75)(H4,52,53,56)(H4,54,55,57)/b19-18+,29-25+/t30-,31-,34-,35-,36-,37+,38+,39+,40-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | UITNVKFCFUVOFG-JAQPLRKGSA-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 | NPA028744 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 146684770 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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