Showing NP-Card for ritterazine P (NP0039210)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 21:42:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:12:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0039210 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | ritterazine P | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (2R,3'S,3''S,3'aS,4'S,4''S,5'R,6''R,6'aS,7''S,8''R,9''S,10''R,12''S,14''R,15''R,18''S,24''S,25''S,29''R,32''S)-4',6''-dihydroxy-3',3'',4',5,5,5''',5''',7'',9'',24''-decamethyl-3'a,4',6',6'a-tetrahydro-3'H-trispiro[oxolane-2,2'-cyclopenta[b]furan-5',28''-[11]oxa-[21,35]diazanonacyclo[18.15.0.0³,¹⁸.0⁴,¹⁵.0⁷,¹⁴.0⁸,¹².0²²,³⁴.0²⁴,³².0²⁵,²⁹]Pentatriacontane-10'',2'''-oxolane]-1''(20''),21'',34''-trien-27''-one belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. ritterazine P is found in Ritterella tokioka. It was first documented in 1997 (Fukuzawa, S., et al.). Based on a literature review a significant number of articles have been published on (2R,3'S,3''S,3'aS,4'S,4''S,5'R,6''R,6'aS,7''S,8''R,9''S,10''R,12''S,14''R,15''R,18''S,24''S,25''S,29''R,32''S)-4',6''-dihydroxy-3',3'',4',5,5,5''',5''',7'',9'',24''-decamethyl-3'a,4',6',6'a-tetrahydro-3'H-trispiro[oxolane-2,2'-cyclopenta[b]furan-5',28''-[11]oxa-[21,35]diazanonacyclo[18.15.0.0³,¹⁸.0⁴,¹⁵.0⁷,¹⁴.0⁸,¹².0²²,³⁴.0²⁴,³².0²⁵,²⁹]Pentatriacontane-10'',2'''-oxolane]-1''(20''),21'',34''-trien-27''-one. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0039210 (ritterazine P )Mrv1652306202123423D 141153 0 0 0 0 999 V2000 -5.2367 11.9825 1.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3740 10.4570 1.9077 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1366 9.8509 1.2411 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2359 9.4631 2.4208 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8742 7.9840 2.2551 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0720 7.6992 0.7615 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8023 8.1162 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3992 9.2700 -0.0833 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0822 6.9445 -0.6145 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6826 5.7814 0.1688 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1534 6.1999 0.3657 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8420 5.2220 1.3221 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7315 3.7813 0.8076 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2675 3.3772 0.5557 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1629 1.9152 0.0998 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7649 1.5218 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5223 0.1922 -0.4034 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7216 -0.1720 -0.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7067 0.7753 -1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4629 2.1062 -0.9742 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2154 2.4701 -0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0303 3.9487 -0.4334 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5291 4.3492 -0.4188 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0792 4.2573 -1.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0753 0.3810 -1.5531 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4042 -1.0960 -1.2901 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7412 -1.4719 -1.9382 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1303 -2.9046 -1.5952 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0377 -3.9162 -1.9769 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6714 -3.5302 -1.3619 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6180 -4.5833 -1.7381 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0298 -5.9939 -1.3130 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9766 -6.8723 -1.7141 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4065 -6.4536 -1.8965 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2678 -6.7481 -3.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9080 -7.6906 -1.0612 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9265 -7.1281 -0.0605 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9052 -5.6101 -0.1903 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4784 -5.3605 -1.6412 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2220 -7.6404 -0.3896 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1424 -8.3976 -1.6028 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2037 -9.4851 -1.5892 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4496 -8.6993 -1.9378 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9227 -7.6633 -2.9314 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5451 -6.2873 -2.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1259 -8.1120 -4.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5025 -7.5643 -2.7114 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6842 -8.8329 -1.7332 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3936 -10.1467 -0.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2456 -2.0514 -1.7130 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8989 -1.9085 -3.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9925 -1.6521 -0.8802 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3085 8.5572 0.4026 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4627 8.8850 -1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4997 7.8402 0.7345 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9644 9.6757 3.6337 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3507 9.8115 3.2959 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0915 10.5228 4.4129 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2905 9.4016 5.4091 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5366 8.1927 4.5069 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0280 7.9675 4.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8975 6.9230 5.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9271 8.4935 3.2342 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1164 12.4396 2.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3525 12.2924 2.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1509 12.3962 0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2899 10.2145 1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6083 10.5948 0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3336 10.0832 2.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8458 7.8047 2.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5242 7.3699 2.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3218 6.9272 -1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 7.0257 -0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2026 5.7817 1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6723 6.1398 -0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8988 5.4772 1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3820 5.2629 2.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1769 3.1066 1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3238 3.6713 -0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7551 3.4404 1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8261 1.7286 -0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4998 1.2595 0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4962 4.4862 -1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4425 4.2477 0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1411 4.5087 -1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9681 3.2541 -2.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5406 4.9298 -2.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8195 1.0097 -1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1456 0.6089 -2.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5343 -1.2027 -0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6964 -1.3485 -3.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5289 -0.7967 -1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3356 -2.9557 -0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0664 -3.1558 -2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9349 -3.8785 -3.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7833 -3.5693 -0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4153 -4.5755 -2.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6575 -4.3514 -1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0559 -6.0169 -0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1919 -7.7715 -1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2347 -6.9682 -3.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6101 -7.6049 -3.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8543 -5.8946 -3.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0564 -8.1045 -0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7087 -7.4334 0.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 -5.1880 0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8867 -5.1734 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3505 -5.5574 -2.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0168 -10.2298 -2.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3027 -9.9910 -0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2492 -9.3281 -2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8407 -8.2166 -1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1147 -5.5498 -3.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6299 -6.3086 -2.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3352 -5.9207 -1.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6354 -9.0740 -4.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1883 -8.2108 -4.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6735 -7.3964 -5.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3969 -8.9806 -2.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3229 -10.3769 -1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6970 -10.0979 0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9170 -10.9866 -1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7272 -2.2053 -3.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0334 -2.5220 -3.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6334 -0.8818 -3.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1131 -2.0003 0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0984 -2.1466 -1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6271 9.4685 -1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5614 7.9736 -1.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3800 9.4620 -1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6195 7.8402 1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0689 10.8826 4.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5331 11.3568 4.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1052 9.5965 6.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3731 9.2736 5.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1807 7.1433 3.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5636 7.7349 5.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4897 8.8505 3.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3242 6.6487 6.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0324 6.0839 4.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8155 7.0497 5.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 1 0 0 0 0 26 90 1 1 0 0 0 5 4 1 0 0 0 0 30 96 1 1 0 0 0 21 16 2 0 0 0 0 3 53 1 0 0 0 0 3 4 1 0 0 0 0 47 44 1 0 0 0 0 44 43 1 0 0 0 0 21 22 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 23 22 1 0 0 0 0 23 14 1 0 0 0 0 43 42 1 0 0 0 0 60 59 1 0 0 0 0 44 45 1 6 0 0 0 59 58 1 0 0 0 0 23 10 1 0 0 0 0 14 13 1 0 0 0 0 13 12 1 0 0 0 0 12 11 1 0 0 0 0 44 46 1 0 0 0 0 23 24 1 6 0 0 0 58 57 1 0 0 0 0 14 80 1 1 0 0 0 10 74 1 1 0 0 0 30 29 1 0 0 0 0 41 47 1 6 0 0 0 53 6 1 0 0 0 0 21 20 1 0 0 0 0 20 19 2 0 0 0 0 30 31 1 0 0 0 0 29 39 1 0 0 0 0 34 32 1 0 0 0 0 32 31 1 0 0 0 0 34 39 1 0 0 0 0 4 56 1 0 0 0 0 18 17 2 0 0 0 0 17 16 1 0 0 0 0 39 38 1 0 0 0 0 38 37 1 0 0 0 0 36 34 1 0 0 0 0 36 37 1 0 0 0 0 18 19 1 0 0 0 0 57 56 1 1 0 0 0 57 2 1 0 0 0 0 3 2 1 0 0 0 0 37 40 1 0 0 0 0 41 40 1 0 0 0 0 41 48 1 0 0 0 0 48 36 1 0 0 0 0 57 63 1 0 0 0 0 36104 1 1 0 0 0 18 52 1 0 0 0 0 39108 1 6 0 0 0 19 25 1 0 0 0 0 34 35 1 6 0 0 0 25 26 1 0 0 0 0 32 33 1 0 0 0 0 50 52 1 0 0 0 0 29 95 1 6 0 0 0 50 26 1 0 0 0 0 48 49 1 0 0 0 0 53 54 1 0 0 0 0 37105 1 1 0 0 0 10 11 1 0 0 0 0 2 1 1 0 0 0 0 63 60 1 0 0 0 0 50 30 1 0 0 0 0 11 6 1 0 0 0 0 6 7 1 6 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 26 27 1 0 0 0 0 7 8 2 0 0 0 0 27 28 1 0 0 0 0 53 55 1 1 0 0 0 28 29 1 0 0 0 0 4 69 1 1 0 0 0 3 68 1 6 0 0 0 60 61 1 6 0 0 0 50 51 1 6 0 0 0 60 62 1 0 0 0 0 41 42 1 0 0 0 0 59134 1 0 0 0 0 59135 1 0 0 0 0 58132 1 0 0 0 0 58133 1 0 0 0 0 5 70 1 0 0 0 0 5 71 1 0 0 0 0 2 67 1 6 0 0 0 54128 1 0 0 0 0 54129 1 0 0 0 0 54130 1 0 0 0 0 1 64 1 0 0 0 0 1 65 1 0 0 0 0 1 66 1 0 0 0 0 43111 1 0 0 0 0 43112 1 0 0 0 0 42109 1 0 0 0 0 42110 1 0 0 0 0 45113 1 0 0 0 0 45114 1 0 0 0 0 45115 1 0 0 0 0 46116 1 0 0 0 0 46117 1 0 0 0 0 46118 1 0 0 0 0 25 88 1 0 0 0 0 25 89 1 0 0 0 0 52126 1 0 0 0 0 52127 1 0 0 0 0 27 91 1 0 0 0 0 27 92 1 0 0 0 0 28 93 1 0 0 0 0 28 94 1 0 0 0 0 51123 1 0 0 0 0 51124 1 0 0 0 0 51125 1 0 0 0 0 15 81 1 0 0 0 0 15 82 1 0 0 0 0 22 83 1 0 0 0 0 22 84 1 0 0 0 0 13 78 1 0 0 0 0 13 79 1 0 0 0 0 12 76 1 0 0 0 0 12 77 1 0 0 0 0 24 85 1 0 0 0 0 24 86 1 0 0 0 0 24 87 1 0 0 0 0 32 99 1 1 0 0 0 31 97 1 0 0 0 0 31 98 1 0 0 0 0 38106 1 0 0 0 0 38107 1 0 0 0 0 48119 1 6 0 0 0 35101 1 0 0 0 0 35102 1 0 0 0 0 35103 1 0 0 0 0 33100 1 0 0 0 0 49120 1 0 0 0 0 49121 1 0 0 0 0 49122 1 0 0 0 0 11 75 1 6 0 0 0 9 72 1 0 0 0 0 9 73 1 0 0 0 0 55131 1 0 0 0 0 61136 1 0 0 0 0 61137 1 0 0 0 0 61138 1 0 0 0 0 62139 1 0 0 0 0 62140 1 0 0 0 0 62141 1 0 0 0 0 M END 3D MOL for NP0039210 (ritterazine P )RDKit 3D 141153 0 0 0 0 0 0 0 0999 V2000 -5.2367 11.9825 1.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3740 10.4570 1.9077 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1366 9.8509 1.2411 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2359 9.4631 2.4208 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8742 7.9840 2.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0720 7.6992 0.7615 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8023 8.1162 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3992 9.2700 -0.0833 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0822 6.9445 -0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6826 5.7814 0.1688 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1534 6.1999 0.3657 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8420 5.2220 1.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7315 3.7813 0.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2675 3.3772 0.5557 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1629 1.9152 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7649 1.5218 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5223 0.1922 -0.4034 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7216 -0.1720 -0.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7067 0.7753 -1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4629 2.1062 -0.9742 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2154 2.4701 -0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0303 3.9487 -0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5291 4.3492 -0.4188 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0792 4.2573 -1.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0753 0.3810 -1.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -1.0960 -1.2901 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7412 -1.4719 -1.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1303 -2.9046 -1.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0377 -3.9162 -1.9769 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6714 -3.5302 -1.3619 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6180 -4.5833 -1.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0298 -5.9939 -1.3130 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9766 -6.8723 -1.7141 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4065 -6.4536 -1.8965 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2678 -6.7481 -3.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9080 -7.6906 -1.0612 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9265 -7.1281 -0.0605 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9052 -5.6101 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4784 -5.3605 -1.6412 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2220 -7.6404 -0.3896 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1424 -8.3976 -1.6028 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2037 -9.4851 -1.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4496 -8.6993 -1.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9227 -7.6633 -2.9314 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5451 -6.2873 -2.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1259 -8.1120 -4.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5025 -7.5643 -2.7114 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6842 -8.8329 -1.7332 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3936 -10.1467 -0.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2456 -2.0514 -1.7130 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8989 -1.9085 -3.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9925 -1.6521 -0.8802 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3085 8.5572 0.4026 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4627 8.8850 -1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4997 7.8402 0.7345 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9644 9.6757 3.6337 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3507 9.8115 3.2959 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0915 10.5228 4.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2905 9.4016 5.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5366 8.1927 4.5069 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0280 7.9675 4.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8975 6.9230 5.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9271 8.4935 3.2342 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1164 12.4396 2.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3525 12.2924 2.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1509 12.3962 0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2899 10.2145 1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6083 10.5948 0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3336 10.0832 2.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8458 7.8047 2.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5242 7.3699 2.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3218 6.9272 -1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 7.0257 -0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2026 5.7817 1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6723 6.1398 -0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8988 5.4772 1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3820 5.2629 2.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1769 3.1066 1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3238 3.6713 -0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7551 3.4404 1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8261 1.7286 -0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4998 1.2595 0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4962 4.4862 -1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4425 4.2477 0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1411 4.5087 -1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9681 3.2541 -2.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5406 4.9298 -2.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8195 1.0097 -1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1456 0.6089 -2.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5343 -1.2027 -0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6964 -1.3485 -3.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5289 -0.7967 -1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3356 -2.9557 -0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0664 -3.1558 -2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9349 -3.8785 -3.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7833 -3.5693 -0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4153 -4.5755 -2.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6575 -4.3514 -1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0559 -6.0169 -0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1919 -7.7715 -1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2347 -6.9682 -3.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6101 -7.6049 -3.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8543 -5.8946 -3.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0564 -8.1045 -0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7087 -7.4334 0.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 -5.1880 0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8867 -5.1734 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3505 -5.5574 -2.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0168 -10.2298 -2.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3027 -9.9910 -0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2492 -9.3281 -2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8407 -8.2166 -1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1147 -5.5498 -3.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6299 -6.3086 -2.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3352 -5.9207 -1.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6354 -9.0740 -4.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1883 -8.2108 -4.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6735 -7.3964 -5.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3969 -8.9806 -2.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3229 -10.3769 -1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6970 -10.0979 0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9170 -10.9866 -1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7272 -2.2053 -3.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0334 -2.5220 -3.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6334 -0.8818 -3.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1131 -2.0003 0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0984 -2.1466 -1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6271 9.4685 -1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5614 7.9736 -1.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3800 9.4620 -1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6195 7.8402 1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0689 10.8826 4.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5331 11.3568 4.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1052 9.5965 6.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3731 9.2736 5.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1807 7.1433 3.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5636 7.7349 5.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4897 8.8505 3.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3242 6.6487 6.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0324 6.0839 4.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8155 7.0497 5.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 1 0 26 90 1 1 5 4 1 0 30 96 1 1 21 16 2 0 3 53 1 0 3 4 1 0 47 44 1 0 44 43 1 0 21 22 1 0 16 15 1 0 15 14 1 0 23 22 1 0 23 14 1 0 43 42 1 0 60 59 1 0 44 45 1 6 59 58 1 0 23 10 1 0 14 13 1 0 13 12 1 0 12 11 1 0 44 46 1 0 23 24 1 6 58 57 1 0 14 80 1 1 10 74 1 1 30 29 1 0 41 47 1 6 53 6 1 0 21 20 1 0 20 19 2 0 30 31 1 0 29 39 1 0 34 32 1 0 32 31 1 0 34 39 1 0 4 56 1 0 18 17 2 0 17 16 1 0 39 38 1 0 38 37 1 0 36 34 1 0 36 37 1 0 18 19 1 0 57 56 1 1 57 2 1 0 3 2 1 0 37 40 1 0 41 40 1 0 41 48 1 0 48 36 1 0 57 63 1 0 36104 1 1 18 52 1 0 39108 1 6 19 25 1 0 34 35 1 6 25 26 1 0 32 33 1 0 50 52 1 0 29 95 1 6 50 26 1 0 48 49 1 0 53 54 1 0 37105 1 1 10 11 1 0 2 1 1 0 63 60 1 0 50 30 1 0 11 6 1 0 6 7 1 6 7 9 1 0 9 10 1 0 26 27 1 0 7 8 2 0 27 28 1 0 53 55 1 1 28 29 1 0 4 69 1 1 3 68 1 6 60 61 1 6 50 51 1 6 60 62 1 0 41 42 1 0 59134 1 0 59135 1 0 58132 1 0 58133 1 0 5 70 1 0 5 71 1 0 2 67 1 6 54128 1 0 54129 1 0 54130 1 0 1 64 1 0 1 65 1 0 1 66 1 0 43111 1 0 43112 1 0 42109 1 0 42110 1 0 45113 1 0 45114 1 0 45115 1 0 46116 1 0 46117 1 0 46118 1 0 25 88 1 0 25 89 1 0 52126 1 0 52127 1 0 27 91 1 0 27 92 1 0 28 93 1 0 28 94 1 0 51123 1 0 51124 1 0 51125 1 0 15 81 1 0 15 82 1 0 22 83 1 0 22 84 1 0 13 78 1 0 13 79 1 0 12 76 1 0 12 77 1 0 24 85 1 0 24 86 1 0 24 87 1 0 32 99 1 1 31 97 1 0 31 98 1 0 38106 1 0 38107 1 0 48119 1 6 35101 1 0 35102 1 0 35103 1 0 33100 1 0 49120 1 0 49121 1 0 49122 1 0 11 75 1 6 9 72 1 0 9 73 1 0 55131 1 0 61136 1 0 61137 1 0 61138 1 0 62139 1 0 62140 1 0 62141 1 0 M END 3D SDF for NP0039210 (ritterazine P )Mrv1652306202123423D 141153 0 0 0 0 999 V2000 -5.2367 11.9825 1.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3740 10.4570 1.9077 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1366 9.8509 1.2411 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2359 9.4631 2.4208 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8742 7.9840 2.2551 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0720 7.6992 0.7615 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8023 8.1162 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3992 9.2700 -0.0833 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0822 6.9445 -0.6145 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6826 5.7814 0.1688 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1534 6.1999 0.3657 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8420 5.2220 1.3221 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7315 3.7813 0.8076 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2675 3.3772 0.5557 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1629 1.9152 0.0998 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7649 1.5218 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5223 0.1922 -0.4034 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7216 -0.1720 -0.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7067 0.7753 -1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4629 2.1062 -0.9742 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2154 2.4701 -0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0303 3.9487 -0.4334 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5291 4.3492 -0.4188 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0792 4.2573 -1.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0753 0.3810 -1.5531 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4042 -1.0960 -1.2901 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7412 -1.4719 -1.9382 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1303 -2.9046 -1.5952 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0377 -3.9162 -1.9769 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6714 -3.5302 -1.3619 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6180 -4.5833 -1.7381 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0298 -5.9939 -1.3130 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9766 -6.8723 -1.7141 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4065 -6.4536 -1.8965 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2678 -6.7481 -3.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9080 -7.6906 -1.0612 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9265 -7.1281 -0.0605 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9052 -5.6101 -0.1903 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4784 -5.3605 -1.6412 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2220 -7.6404 -0.3896 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1424 -8.3976 -1.6028 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2037 -9.4851 -1.5892 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4496 -8.6993 -1.9378 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9227 -7.6633 -2.9314 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5451 -6.2873 -2.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1259 -8.1120 -4.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5025 -7.5643 -2.7114 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6842 -8.8329 -1.7332 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3936 -10.1467 -0.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2456 -2.0514 -1.7130 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8989 -1.9085 -3.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9925 -1.6521 -0.8802 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3085 8.5572 0.4026 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4627 8.8850 -1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4997 7.8402 0.7345 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9644 9.6757 3.6337 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3507 9.8115 3.2959 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0915 10.5228 4.4129 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2905 9.4016 5.4091 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5366 8.1927 4.5069 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0280 7.9675 4.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8975 6.9230 5.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9271 8.4935 3.2342 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1164 12.4396 2.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3525 12.2924 2.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1509 12.3962 0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2899 10.2145 1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6083 10.5948 0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3336 10.0832 2.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8458 7.8047 2.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5242 7.3699 2.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3218 6.9272 -1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 7.0257 -0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2026 5.7817 1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6723 6.1398 -0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8988 5.4772 1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3820 5.2629 2.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1769 3.1066 1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3238 3.6713 -0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7551 3.4404 1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8261 1.7286 -0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4998 1.2595 0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4962 4.4862 -1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4425 4.2477 0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1411 4.5087 -1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9681 3.2541 -2.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5406 4.9298 -2.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8195 1.0097 -1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1456 0.6089 -2.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5343 -1.2027 -0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6964 -1.3485 -3.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5289 -0.7967 -1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3356 -2.9557 -0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0664 -3.1558 -2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9349 -3.8785 -3.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7833 -3.5693 -0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4153 -4.5755 -2.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6575 -4.3514 -1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0559 -6.0169 -0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1919 -7.7715 -1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2347 -6.9682 -3.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6101 -7.6049 -3.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8543 -5.8946 -3.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0564 -8.1045 -0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7087 -7.4334 0.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 -5.1880 0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8867 -5.1734 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3505 -5.5574 -2.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0168 -10.2298 -2.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3027 -9.9910 -0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2492 -9.3281 -2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8407 -8.2166 -1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1147 -5.5498 -3.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6299 -6.3086 -2.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3352 -5.9207 -1.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6354 -9.0740 -4.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1883 -8.2108 -4.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6735 -7.3964 -5.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3969 -8.9806 -2.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3229 -10.3769 -1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6970 -10.0979 0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9170 -10.9866 -1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7272 -2.2053 -3.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0334 -2.5220 -3.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6334 -0.8818 -3.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1131 -2.0003 0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0984 -2.1466 -1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6271 9.4685 -1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5614 7.9736 -1.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3800 9.4620 -1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6195 7.8402 1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0689 10.8826 4.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5331 11.3568 4.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1052 9.5965 6.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3731 9.2736 5.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1807 7.1433 3.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5636 7.7349 5.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4897 8.8505 3.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3242 6.6487 6.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0324 6.0839 4.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8155 7.0497 5.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 1 0 0 0 0 26 90 1 1 0 0 0 5 4 1 0 0 0 0 30 96 1 1 0 0 0 21 16 2 0 0 0 0 3 53 1 0 0 0 0 3 4 1 0 0 0 0 47 44 1 0 0 0 0 44 43 1 0 0 0 0 21 22 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 23 22 1 0 0 0 0 23 14 1 0 0 0 0 43 42 1 0 0 0 0 60 59 1 0 0 0 0 44 45 1 6 0 0 0 59 58 1 0 0 0 0 23 10 1 0 0 0 0 14 13 1 0 0 0 0 13 12 1 0 0 0 0 12 11 1 0 0 0 0 44 46 1 0 0 0 0 23 24 1 6 0 0 0 58 57 1 0 0 0 0 14 80 1 1 0 0 0 10 74 1 1 0 0 0 30 29 1 0 0 0 0 41 47 1 6 0 0 0 53 6 1 0 0 0 0 21 20 1 0 0 0 0 20 19 2 0 0 0 0 30 31 1 0 0 0 0 29 39 1 0 0 0 0 34 32 1 0 0 0 0 32 31 1 0 0 0 0 34 39 1 0 0 0 0 4 56 1 0 0 0 0 18 17 2 0 0 0 0 17 16 1 0 0 0 0 39 38 1 0 0 0 0 38 37 1 0 0 0 0 36 34 1 0 0 0 0 36 37 1 0 0 0 0 18 19 1 0 0 0 0 57 56 1 1 0 0 0 57 2 1 0 0 0 0 3 2 1 0 0 0 0 37 40 1 0 0 0 0 41 40 1 0 0 0 0 41 48 1 0 0 0 0 48 36 1 0 0 0 0 57 63 1 0 0 0 0 36104 1 1 0 0 0 18 52 1 0 0 0 0 39108 1 6 0 0 0 19 25 1 0 0 0 0 34 35 1 6 0 0 0 25 26 1 0 0 0 0 32 33 1 0 0 0 0 50 52 1 0 0 0 0 29 95 1 6 0 0 0 50 26 1 0 0 0 0 48 49 1 0 0 0 0 53 54 1 0 0 0 0 37105 1 1 0 0 0 10 11 1 0 0 0 0 2 1 1 0 0 0 0 63 60 1 0 0 0 0 50 30 1 0 0 0 0 11 6 1 0 0 0 0 6 7 1 6 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 26 27 1 0 0 0 0 7 8 2 0 0 0 0 27 28 1 0 0 0 0 53 55 1 1 0 0 0 28 29 1 0 0 0 0 4 69 1 1 0 0 0 3 68 1 6 0 0 0 60 61 1 6 0 0 0 50 51 1 6 0 0 0 60 62 1 0 0 0 0 41 42 1 0 0 0 0 59134 1 0 0 0 0 59135 1 0 0 0 0 58132 1 0 0 0 0 58133 1 0 0 0 0 5 70 1 0 0 0 0 5 71 1 0 0 0 0 2 67 1 6 0 0 0 54128 1 0 0 0 0 54129 1 0 0 0 0 54130 1 0 0 0 0 1 64 1 0 0 0 0 1 65 1 0 0 0 0 1 66 1 0 0 0 0 43111 1 0 0 0 0 43112 1 0 0 0 0 42109 1 0 0 0 0 42110 1 0 0 0 0 45113 1 0 0 0 0 45114 1 0 0 0 0 45115 1 0 0 0 0 46116 1 0 0 0 0 46117 1 0 0 0 0 46118 1 0 0 0 0 25 88 1 0 0 0 0 25 89 1 0 0 0 0 52126 1 0 0 0 0 52127 1 0 0 0 0 27 91 1 0 0 0 0 27 92 1 0 0 0 0 28 93 1 0 0 0 0 28 94 1 0 0 0 0 51123 1 0 0 0 0 51124 1 0 0 0 0 51125 1 0 0 0 0 15 81 1 0 0 0 0 15 82 1 0 0 0 0 22 83 1 0 0 0 0 22 84 1 0 0 0 0 13 78 1 0 0 0 0 13 79 1 0 0 0 0 12 76 1 0 0 0 0 12 77 1 0 0 0 0 24 85 1 0 0 0 0 24 86 1 0 0 0 0 24 87 1 0 0 0 0 32 99 1 1 0 0 0 31 97 1 0 0 0 0 31 98 1 0 0 0 0 38106 1 0 0 0 0 38107 1 0 0 0 0 48119 1 6 0 0 0 35101 1 0 0 0 0 35102 1 0 0 0 0 35103 1 0 0 0 0 33100 1 0 0 0 0 49120 1 0 0 0 0 49121 1 0 0 0 0 49122 1 0 0 0 0 11 75 1 6 0 0 0 9 72 1 0 0 0 0 9 73 1 0 0 0 0 55131 1 0 0 0 0 61136 1 0 0 0 0 61137 1 0 0 0 0 61138 1 0 0 0 0 62139 1 0 0 0 0 62140 1 0 0 0 0 62141 1 0 0 0 0 M END > <DATABASE_ID> NP0039210 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])C([H])([H])[C@@]2([H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]3([H])C([H])([H])C4=NC5=C(N=C4C([H])([H])[C@]23C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])[C@]3([H])[C@]([H])(C([H])([H])C(=O)[C@]33C([H])([H])[C@]4([H])O[C@]6(OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C6([H])[H])[C@@]([H])(C([H])([H])[H])[C@]4([H])[C@@]3(O[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C5([H])[H])[C@@]2([H])C([H])([H])[C@]3([H])O[C@]4(OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]([H])(C([H])([H])[H])[C@]3([H])[C@@]12C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C54H78N2O7/c1-27-44-40(60-53(27)17-15-46(3,4)62-53)21-34-31-13-11-29-19-36-38(24-48(29,7)33(31)22-42(57)50(34,44)9)55-37-20-30-12-14-32-35(49(30,8)25-39(37)56-36)23-43(58)52(32)26-41-45(51(52,10)59)28(2)54(61-41)18-16-47(5,6)63-54/h27-35,40-42,44-45,57,59H,11-26H2,1-10H3/t27-,28-,29-,30-,31+,32+,33-,34+,35-,40-,41-,42+,44-,45-,48-,49-,50+,51-,52-,53+,54+/m0/s1 > <INCHI_KEY> RPXMJJDFMQEOKE-KFKYQTPJSA-N > <FORMULA> C54H78N2O7 > <MOLECULAR_WEIGHT> 867.225 > <EXACT_MASS> 866.58090286 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 141 > <JCHEM_AVERAGE_POLARIZABILITY> 103.82254902291388 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,3'S,3''S,3'aS,4'S,4''S,5'R,6''R,6'aS,7''S,8''R,9''S,10''R,12''S,14''R,15''R,18''S,24''S,25''S,29''R,32''S)-4',6''-dihydroxy-3',3'',4',5,5,5''',5''',7'',9'',24''-decamethyl-3'a,4',6',6'a-tetrahydro-3'H-trispiro[oxolane-2,2'-cyclopenta[b]furan-5',28''-[11]oxa-[21,35]diazanonacyclo[18.15.0.0^{3,18}.0^{4,15}.0^{7,14}.0^{8,12}.0^{22,34}.0^{24,32}.0^{25,29}]pentatriacontane-10'',2'''-oxolane]-1''(35''),20'',22''(34'')-trien-27''-one > <ALOGPS_LOGP> 6.28 > <JCHEM_LOGP> 6.723885372333337 > <ALOGPS_LOGS> -6.77 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 13 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.77634315440432 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.982370186223317 > <JCHEM_PKA_STRONGEST_BASIC> 1.5236286901961946 > <JCHEM_POLAR_SURFACE_AREA> 120.23000000000002 > <JCHEM_REFRACTIVITY> 238.97800000000007 > <JCHEM_ROTATABLE_BOND_COUNT> 0 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.47e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,3'S,3''S,3'aS,4'S,4''S,5'R,6''R,6'aS,7''S,8''R,9''S,10''R,12''S,14''R,15''R,18''S,24''S,25''S,29''R,32''S)-4',6''-dihydroxy-3',3'',4',5,5,5''',5''',7'',9'',24''-decamethyl-3',3'a,6',6'a-tetrahydrotrispiro[oxolane-2,2'-cyclopenta[b]furan-5',28''-[11]oxa-[21,35]diazanonacyclo[18.15.0.0^{3,18}.0^{4,15}.0^{7,14}.0^{8,12}.0^{22,34}.0^{24,32}.0^{25,29}]pentatriacontane-10'',2'''-oxolane]-1''(35''),20'',22''(34'')-trien-27''-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0039210 (ritterazine P )RDKit 3D 141153 0 0 0 0 0 0 0 0999 V2000 -5.2367 11.9825 1.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3740 10.4570 1.9077 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1366 9.8509 1.2411 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2359 9.4631 2.4208 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8742 7.9840 2.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0720 7.6992 0.7615 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8023 8.1162 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3992 9.2700 -0.0833 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0822 6.9445 -0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6826 5.7814 0.1688 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1534 6.1999 0.3657 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8420 5.2220 1.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7315 3.7813 0.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2675 3.3772 0.5557 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1629 1.9152 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7649 1.5218 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5223 0.1922 -0.4034 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7216 -0.1720 -0.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7067 0.7753 -1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4629 2.1062 -0.9742 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2154 2.4701 -0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0303 3.9487 -0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5291 4.3492 -0.4188 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0792 4.2573 -1.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0753 0.3810 -1.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -1.0960 -1.2901 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7412 -1.4719 -1.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1303 -2.9046 -1.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0377 -3.9162 -1.9769 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6714 -3.5302 -1.3619 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6180 -4.5833 -1.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0298 -5.9939 -1.3130 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9766 -6.8723 -1.7141 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4065 -6.4536 -1.8965 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2678 -6.7481 -3.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9080 -7.6906 -1.0612 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9265 -7.1281 -0.0605 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9052 -5.6101 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4784 -5.3605 -1.6412 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2220 -7.6404 -0.3896 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1424 -8.3976 -1.6028 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2037 -9.4851 -1.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4496 -8.6993 -1.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9227 -7.6633 -2.9314 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5451 -6.2873 -2.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1259 -8.1120 -4.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5025 -7.5643 -2.7114 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6842 -8.8329 -1.7332 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3936 -10.1467 -0.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2456 -2.0514 -1.7130 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8989 -1.9085 -3.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9925 -1.6521 -0.8802 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3085 8.5572 0.4026 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4627 8.8850 -1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4997 7.8402 0.7345 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9644 9.6757 3.6337 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3507 9.8115 3.2959 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0915 10.5228 4.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2905 9.4016 5.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5366 8.1927 4.5069 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0280 7.9675 4.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8975 6.9230 5.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9271 8.4935 3.2342 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1164 12.4396 2.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3525 12.2924 2.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1509 12.3962 0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2899 10.2145 1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6083 10.5948 0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3336 10.0832 2.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8458 7.8047 2.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5242 7.3699 2.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3218 6.9272 -1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 7.0257 -0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2026 5.7817 1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6723 6.1398 -0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8988 5.4772 1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3820 5.2629 2.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1769 3.1066 1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3238 3.6713 -0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7551 3.4404 1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8261 1.7286 -0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4998 1.2595 0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4962 4.4862 -1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4425 4.2477 0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1411 4.5087 -1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9681 3.2541 -2.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5406 4.9298 -2.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8195 1.0097 -1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1456 0.6089 -2.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5343 -1.2027 -0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6964 -1.3485 -3.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5289 -0.7967 -1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3356 -2.9557 -0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0664 -3.1558 -2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9349 -3.8785 -3.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7833 -3.5693 -0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4153 -4.5755 -2.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6575 -4.3514 -1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0559 -6.0169 -0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1919 -7.7715 -1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2347 -6.9682 -3.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6101 -7.6049 -3.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8543 -5.8946 -3.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0564 -8.1045 -0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7087 -7.4334 0.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 -5.1880 0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8867 -5.1734 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3505 -5.5574 -2.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0168 -10.2298 -2.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3027 -9.9910 -0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2492 -9.3281 -2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8407 -8.2166 -1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1147 -5.5498 -3.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6299 -6.3086 -2.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3352 -5.9207 -1.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6354 -9.0740 -4.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1883 -8.2108 -4.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6735 -7.3964 -5.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3969 -8.9806 -2.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3229 -10.3769 -1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6970 -10.0979 0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9170 -10.9866 -1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7272 -2.2053 -3.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0334 -2.5220 -3.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6334 -0.8818 -3.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1131 -2.0003 0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0984 -2.1466 -1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6271 9.4685 -1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5614 7.9736 -1.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3800 9.4620 -1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6195 7.8402 1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0689 10.8826 4.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5331 11.3568 4.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1052 9.5965 6.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3731 9.2736 5.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1807 7.1433 3.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5636 7.7349 5.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4897 8.8505 3.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3242 6.6487 6.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0324 6.0839 4.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8155 7.0497 5.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 1 0 26 90 1 1 5 4 1 0 30 96 1 1 21 16 2 0 3 53 1 0 3 4 1 0 47 44 1 0 44 43 1 0 21 22 1 0 16 15 1 0 15 14 1 0 23 22 1 0 23 14 1 0 43 42 1 0 60 59 1 0 44 45 1 6 59 58 1 0 23 10 1 0 14 13 1 0 13 12 1 0 12 11 1 0 44 46 1 0 23 24 1 6 58 57 1 0 14 80 1 1 10 74 1 1 30 29 1 0 41 47 1 6 53 6 1 0 21 20 1 0 20 19 2 0 30 31 1 0 29 39 1 0 34 32 1 0 32 31 1 0 34 39 1 0 4 56 1 0 18 17 2 0 17 16 1 0 39 38 1 0 38 37 1 0 36 34 1 0 36 37 1 0 18 19 1 0 57 56 1 1 57 2 1 0 3 2 1 0 37 40 1 0 41 40 1 0 41 48 1 0 48 36 1 0 57 63 1 0 36104 1 1 18 52 1 0 39108 1 6 19 25 1 0 34 35 1 6 25 26 1 0 32 33 1 0 50 52 1 0 29 95 1 6 50 26 1 0 48 49 1 0 53 54 1 0 37105 1 1 10 11 1 0 2 1 1 0 63 60 1 0 50 30 1 0 11 6 1 0 6 7 1 6 7 9 1 0 9 10 1 0 26 27 1 0 7 8 2 0 27 28 1 0 53 55 1 1 28 29 1 0 4 69 1 1 3 68 1 6 60 61 1 6 50 51 1 6 60 62 1 0 41 42 1 0 59134 1 0 59135 1 0 58132 1 0 58133 1 0 5 70 1 0 5 71 1 0 2 67 1 6 54128 1 0 54129 1 0 54130 1 0 1 64 1 0 1 65 1 0 1 66 1 0 43111 1 0 43112 1 0 42109 1 0 42110 1 0 45113 1 0 45114 1 0 45115 1 0 46116 1 0 46117 1 0 46118 1 0 25 88 1 0 25 89 1 0 52126 1 0 52127 1 0 27 91 1 0 27 92 1 0 28 93 1 0 28 94 1 0 51123 1 0 51124 1 0 51125 1 0 15 81 1 0 15 82 1 0 22 83 1 0 22 84 1 0 13 78 1 0 13 79 1 0 12 76 1 0 12 77 1 0 24 85 1 0 24 86 1 0 24 87 1 0 32 99 1 1 31 97 1 0 31 98 1 0 38106 1 0 38107 1 0 48119 1 6 35101 1 0 35102 1 0 35103 1 0 33100 1 0 49120 1 0 49121 1 0 49122 1 0 11 75 1 6 9 72 1 0 9 73 1 0 55131 1 0 61136 1 0 61137 1 0 61138 1 0 62139 1 0 62140 1 0 62141 1 0 M END PDB for NP0039210 (ritterazine P )HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -5.237 11.982 1.962 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.374 10.457 1.908 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.137 9.851 1.241 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.236 9.463 2.421 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.874 7.984 2.255 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.072 7.699 0.762 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.802 8.116 0.009 0.00 0.00 C+0 HETATM 8 O UNK 0 -1.399 9.270 -0.083 0.00 0.00 O+0 HETATM 9 C UNK 0 -1.082 6.944 -0.615 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.683 5.781 0.169 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.153 6.200 0.366 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.842 5.222 1.322 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.732 3.781 0.808 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.268 3.377 0.556 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.163 1.915 0.100 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.765 1.522 -0.293 0.00 0.00 C+0 HETATM 17 N UNK 0 -0.522 0.192 -0.403 0.00 0.00 N+0 HETATM 18 C UNK 0 0.722 -0.172 -0.805 0.00 0.00 C+0 HETATM 19 C UNK 0 1.707 0.775 -1.076 0.00 0.00 C+0 HETATM 20 N UNK 0 1.463 2.106 -0.974 0.00 0.00 N+0 HETATM 21 C UNK 0 0.215 2.470 -0.587 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.030 3.949 -0.433 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.529 4.349 -0.419 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.079 4.257 -1.865 0.00 0.00 C+0 HETATM 25 C UNK 0 3.075 0.381 -1.553 0.00 0.00 C+0 HETATM 26 C UNK 0 3.404 -1.096 -1.290 0.00 0.00 C+0 HETATM 27 C UNK 0 4.741 -1.472 -1.938 0.00 0.00 C+0 HETATM 28 C UNK 0 5.130 -2.905 -1.595 0.00 0.00 C+0 HETATM 29 C UNK 0 4.038 -3.916 -1.977 0.00 0.00 C+0 HETATM 30 C UNK 0 2.671 -3.530 -1.362 0.00 0.00 C+0 HETATM 31 C UNK 0 1.618 -4.583 -1.738 0.00 0.00 C+0 HETATM 32 C UNK 0 2.030 -5.994 -1.313 0.00 0.00 C+0 HETATM 33 O UNK 0 0.977 -6.872 -1.714 0.00 0.00 O+0 HETATM 34 C UNK 0 3.406 -6.454 -1.897 0.00 0.00 C+0 HETATM 35 C UNK 0 3.268 -6.748 -3.401 0.00 0.00 C+0 HETATM 36 C UNK 0 3.908 -7.691 -1.061 0.00 0.00 C+0 HETATM 37 C UNK 0 4.926 -7.128 -0.061 0.00 0.00 C+0 HETATM 38 C UNK 0 4.905 -5.610 -0.190 0.00 0.00 C+0 HETATM 39 C UNK 0 4.478 -5.361 -1.641 0.00 0.00 C+0 HETATM 40 O UNK 0 6.222 -7.640 -0.390 0.00 0.00 O+0 HETATM 41 C UNK 0 6.142 -8.398 -1.603 0.00 0.00 C+0 HETATM 42 C UNK 0 7.204 -9.485 -1.589 0.00 0.00 C+0 HETATM 43 C UNK 0 8.450 -8.699 -1.938 0.00 0.00 C+0 HETATM 44 C UNK 0 7.923 -7.663 -2.931 0.00 0.00 C+0 HETATM 45 C UNK 0 8.545 -6.287 -2.710 0.00 0.00 C+0 HETATM 46 C UNK 0 8.126 -8.112 -4.379 0.00 0.00 C+0 HETATM 47 O UNK 0 6.503 -7.564 -2.711 0.00 0.00 O+0 HETATM 48 C UNK 0 4.684 -8.833 -1.733 0.00 0.00 C+0 HETATM 49 C UNK 0 4.394 -10.147 -0.992 0.00 0.00 C+0 HETATM 50 C UNK 0 2.246 -2.051 -1.713 0.00 0.00 C+0 HETATM 51 C UNK 0 1.899 -1.909 -3.218 0.00 0.00 C+0 HETATM 52 C UNK 0 0.993 -1.652 -0.880 0.00 0.00 C+0 HETATM 53 C UNK 0 -4.309 8.557 0.403 0.00 0.00 C+0 HETATM 54 C UNK 0 -4.463 8.885 -1.086 0.00 0.00 C+0 HETATM 55 O UNK 0 -5.500 7.840 0.735 0.00 0.00 O+0 HETATM 56 O UNK 0 -3.964 9.676 3.634 0.00 0.00 O+0 HETATM 57 C UNK 0 -5.351 9.812 3.296 0.00 0.00 C+0 HETATM 58 C UNK 0 -6.091 10.523 4.413 0.00 0.00 C+0 HETATM 59 C UNK 0 -6.290 9.402 5.409 0.00 0.00 C+0 HETATM 60 C UNK 0 -6.537 8.193 4.507 0.00 0.00 C+0 HETATM 61 C UNK 0 -8.028 7.968 4.252 0.00 0.00 C+0 HETATM 62 C UNK 0 -5.898 6.923 5.062 0.00 0.00 C+0 HETATM 63 O UNK 0 -5.927 8.493 3.234 0.00 0.00 O+0 HETATM 64 H UNK 0 -6.116 12.440 2.426 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.353 12.292 2.530 0.00 0.00 H+0 HETATM 66 H UNK 0 -5.151 12.396 0.952 0.00 0.00 H+0 HETATM 67 H UNK 0 -6.290 10.214 1.358 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.608 10.595 0.631 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.334 10.083 2.455 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.846 7.805 2.589 0.00 0.00 H+0 HETATM 71 H UNK 0 -3.524 7.370 2.885 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.322 6.927 -1.680 0.00 0.00 H+0 HETATM 73 H UNK 0 -0.004 7.026 -0.461 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.203 5.782 1.161 0.00 0.00 H+0 HETATM 75 H UNK 0 -3.672 6.140 -0.599 0.00 0.00 H+0 HETATM 76 H UNK 0 -4.899 5.477 1.447 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.382 5.263 2.316 0.00 0.00 H+0 HETATM 78 H UNK 0 -4.177 3.107 1.549 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.324 3.671 -0.108 0.00 0.00 H+0 HETATM 80 H UNK 0 -1.755 3.440 1.529 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.826 1.729 -0.753 0.00 0.00 H+0 HETATM 82 H UNK 0 -2.500 1.260 0.913 0.00 0.00 H+0 HETATM 83 H UNK 0 0.496 4.486 -1.232 0.00 0.00 H+0 HETATM 84 H UNK 0 0.443 4.248 0.512 0.00 0.00 H+0 HETATM 85 H UNK 0 -3.141 4.509 -1.926 0.00 0.00 H+0 HETATM 86 H UNK 0 -1.968 3.254 -2.288 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.541 4.930 -2.540 0.00 0.00 H+0 HETATM 88 H UNK 0 3.820 1.010 -1.048 0.00 0.00 H+0 HETATM 89 H UNK 0 3.146 0.609 -2.624 0.00 0.00 H+0 HETATM 90 H UNK 0 3.534 -1.203 -0.201 0.00 0.00 H+0 HETATM 91 H UNK 0 4.696 -1.349 -3.026 0.00 0.00 H+0 HETATM 92 H UNK 0 5.529 -0.797 -1.582 0.00 0.00 H+0 HETATM 93 H UNK 0 5.336 -2.956 -0.519 0.00 0.00 H+0 HETATM 94 H UNK 0 6.066 -3.156 -2.108 0.00 0.00 H+0 HETATM 95 H UNK 0 3.935 -3.878 -3.070 0.00 0.00 H+0 HETATM 96 H UNK 0 2.783 -3.569 -0.269 0.00 0.00 H+0 HETATM 97 H UNK 0 1.415 -4.575 -2.814 0.00 0.00 H+0 HETATM 98 H UNK 0 0.658 -4.351 -1.263 0.00 0.00 H+0 HETATM 99 H UNK 0 2.056 -6.017 -0.216 0.00 0.00 H+0 HETATM 100 H UNK 0 1.192 -7.771 -1.418 0.00 0.00 H+0 HETATM 101 H UNK 0 4.235 -6.968 -3.863 0.00 0.00 H+0 HETATM 102 H UNK 0 2.610 -7.605 -3.582 0.00 0.00 H+0 HETATM 103 H UNK 0 2.854 -5.895 -3.946 0.00 0.00 H+0 HETATM 104 H UNK 0 3.056 -8.104 -0.508 0.00 0.00 H+0 HETATM 105 H UNK 0 4.709 -7.433 0.968 0.00 0.00 H+0 HETATM 106 H UNK 0 4.180 -5.188 0.513 0.00 0.00 H+0 HETATM 107 H UNK 0 5.887 -5.173 0.021 0.00 0.00 H+0 HETATM 108 H UNK 0 5.351 -5.557 -2.274 0.00 0.00 H+0 HETATM 109 H UNK 0 7.017 -10.230 -2.372 0.00 0.00 H+0 HETATM 110 H UNK 0 7.303 -9.991 -0.624 0.00 0.00 H+0 HETATM 111 H UNK 0 9.249 -9.328 -2.341 0.00 0.00 H+0 HETATM 112 H UNK 0 8.841 -8.217 -1.033 0.00 0.00 H+0 HETATM 113 H UNK 0 8.115 -5.550 -3.397 0.00 0.00 H+0 HETATM 114 H UNK 0 9.630 -6.309 -2.855 0.00 0.00 H+0 HETATM 115 H UNK 0 8.335 -5.921 -1.699 0.00 0.00 H+0 HETATM 116 H UNK 0 7.635 -9.074 -4.566 0.00 0.00 H+0 HETATM 117 H UNK 0 9.188 -8.211 -4.624 0.00 0.00 H+0 HETATM 118 H UNK 0 7.673 -7.396 -5.075 0.00 0.00 H+0 HETATM 119 H UNK 0 4.397 -8.981 -2.778 0.00 0.00 H+0 HETATM 120 H UNK 0 3.323 -10.377 -1.024 0.00 0.00 H+0 HETATM 121 H UNK 0 4.697 -10.098 0.060 0.00 0.00 H+0 HETATM 122 H UNK 0 4.917 -10.987 -1.459 0.00 0.00 H+0 HETATM 123 H UNK 0 2.727 -2.205 -3.867 0.00 0.00 H+0 HETATM 124 H UNK 0 1.033 -2.522 -3.489 0.00 0.00 H+0 HETATM 125 H UNK 0 1.633 -0.882 -3.488 0.00 0.00 H+0 HETATM 126 H UNK 0 1.113 -2.000 0.154 0.00 0.00 H+0 HETATM 127 H UNK 0 0.098 -2.147 -1.279 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.627 9.469 -1.482 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.561 7.974 -1.685 0.00 0.00 H+0 HETATM 130 H UNK 0 -5.380 9.462 -1.254 0.00 0.00 H+0 HETATM 131 H UNK 0 -5.620 7.840 1.708 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.069 10.883 4.072 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.533 11.357 4.848 0.00 0.00 H+0 HETATM 134 H UNK 0 -7.105 9.597 6.113 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.373 9.274 5.997 0.00 0.00 H+0 HETATM 136 H UNK 0 -8.181 7.143 3.545 0.00 0.00 H+0 HETATM 137 H UNK 0 -8.564 7.735 5.178 0.00 0.00 H+0 HETATM 138 H UNK 0 -8.490 8.851 3.796 0.00 0.00 H+0 HETATM 139 H UNK 0 -6.324 6.649 6.032 0.00 0.00 H+0 HETATM 140 H UNK 0 -6.032 6.084 4.370 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.816 7.050 5.181 0.00 0.00 H+0 CONECT 1 2 64 65 66 CONECT 2 57 3 1 67 CONECT 3 53 4 2 68 CONECT 4 5 3 56 69 CONECT 5 6 4 70 71 CONECT 6 5 53 11 7 CONECT 7 6 9 8 CONECT 8 7 CONECT 9 7 10 72 73 CONECT 10 23 74 11 9 CONECT 11 12 10 6 75 CONECT 12 13 11 76 77 CONECT 13 14 12 78 79 CONECT 14 15 23 13 80 CONECT 15 16 14 81 82 CONECT 16 21 15 17 CONECT 17 18 16 CONECT 18 17 19 52 CONECT 19 20 18 25 CONECT 20 21 19 CONECT 21 16 22 20 CONECT 22 21 23 83 84 CONECT 23 22 14 10 24 CONECT 24 23 85 86 87 CONECT 25 19 26 88 89 CONECT 26 90 25 50 27 CONECT 27 26 28 91 92 CONECT 28 27 29 93 94 CONECT 29 30 39 95 28 CONECT 30 96 29 31 50 CONECT 31 30 32 97 98 CONECT 32 34 31 33 99 CONECT 33 32 100 CONECT 34 32 39 36 35 CONECT 35 34 101 102 103 CONECT 36 34 37 48 104 CONECT 37 38 36 40 105 CONECT 38 39 37 106 107 CONECT 39 29 34 38 108 CONECT 40 37 41 CONECT 41 47 40 48 42 CONECT 42 43 41 109 110 CONECT 43 44 42 111 112 CONECT 44 47 43 45 46 CONECT 45 44 113 114 115 CONECT 46 44 116 117 118 CONECT 47 44 41 CONECT 48 41 36 49 119 CONECT 49 48 120 121 122 CONECT 50 52 26 30 51 CONECT 51 50 123 124 125 CONECT 52 18 50 126 127 CONECT 53 3 6 54 55 CONECT 54 53 128 129 130 CONECT 55 53 131 CONECT 56 4 57 CONECT 57 58 56 2 63 CONECT 58 59 57 132 133 CONECT 59 60 58 134 135 CONECT 60 59 63 61 62 CONECT 61 60 136 137 138 CONECT 62 60 139 140 141 CONECT 63 57 60 CONECT 64 1 CONECT 65 1 CONECT 66 1 CONECT 67 2 CONECT 68 3 CONECT 69 4 CONECT 70 5 CONECT 71 5 CONECT 72 9 CONECT 73 9 CONECT 74 10 CONECT 75 11 CONECT 76 12 CONECT 77 12 CONECT 78 13 CONECT 79 13 CONECT 80 14 CONECT 81 15 CONECT 82 15 CONECT 83 22 CONECT 84 22 CONECT 85 24 CONECT 86 24 CONECT 87 24 CONECT 88 25 CONECT 89 25 CONECT 90 26 CONECT 91 27 CONECT 92 27 CONECT 93 28 CONECT 94 28 CONECT 95 29 CONECT 96 30 CONECT 97 31 CONECT 98 31 CONECT 99 32 CONECT 100 33 CONECT 101 35 CONECT 102 35 CONECT 103 35 CONECT 104 36 CONECT 105 37 CONECT 106 38 CONECT 107 38 CONECT 108 39 CONECT 109 42 CONECT 110 42 CONECT 111 43 CONECT 112 43 CONECT 113 45 CONECT 114 45 CONECT 115 45 CONECT 116 46 CONECT 117 46 CONECT 118 46 CONECT 119 48 CONECT 120 49 CONECT 121 49 CONECT 122 49 CONECT 123 51 CONECT 124 51 CONECT 125 51 CONECT 126 52 CONECT 127 52 CONECT 128 54 CONECT 129 54 CONECT 130 54 CONECT 131 55 CONECT 132 58 CONECT 133 58 CONECT 134 59 CONECT 135 59 CONECT 136 61 CONECT 137 61 CONECT 138 61 CONECT 139 62 CONECT 140 62 CONECT 141 62 MASTER 0 0 0 0 0 0 0 0 141 0 306 0 END SMILES for NP0039210 (ritterazine P )[H]O[C@]1([H])C([H])([H])[C@@]2([H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]3([H])C([H])([H])C4=NC5=C(N=C4C([H])([H])[C@]23C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])[C@]3([H])[C@]([H])(C([H])([H])C(=O)[C@]33C([H])([H])[C@]4([H])O[C@]6(OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C6([H])[H])[C@@]([H])(C([H])([H])[H])[C@]4([H])[C@@]3(O[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C5([H])[H])[C@@]2([H])C([H])([H])[C@]3([H])O[C@]4(OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]([H])(C([H])([H])[H])[C@]3([H])[C@@]12C([H])([H])[H] INCHI for NP0039210 (ritterazine P )InChI=1S/C54H78N2O7/c1-27-44-40(60-53(27)17-15-46(3,4)62-53)21-34-31-13-11-29-19-36-38(24-48(29,7)33(31)22-42(57)50(34,44)9)55-37-20-30-12-14-32-35(49(30,8)25-39(37)56-36)23-43(58)52(32)26-41-45(51(52,10)59)28(2)54(61-41)18-16-47(5,6)63-54/h27-35,40-42,44-45,57,59H,11-26H2,1-10H3/t27-,28-,29-,30-,31+,32+,33-,34+,35-,40-,41-,42+,44-,45-,48-,49-,50+,51-,52-,53+,54+/m0/s1 3D Structure for NP0039210 (ritterazine P ) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C54H78N2O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 867.2250 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 866.58090 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R,3'S,3''S,3'aS,4'S,4''S,5'R,6''R,6'aS,7''S,8''R,9''S,10''R,12''S,14''R,15''R,18''S,24''S,25''S,29''R,32''S)-4',6''-dihydroxy-3',3'',4',5,5,5''',5''',7'',9'',24''-decamethyl-3'a,4',6',6'a-tetrahydro-3'H-trispiro[oxolane-2,2'-cyclopenta[b]furan-5',28''-[11]oxa-[21,35]diazanonacyclo[18.15.0.0^{3,18}.0^{4,15}.0^{7,14}.0^{8,12}.0^{22,34}.0^{24,32}.0^{25,29}]pentatriacontane-10'',2'''-oxolane]-1''(35''),20'',22''(34'')-trien-27''-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R,3'S,3''S,3'aS,4'S,4''S,5'R,6''R,6'aS,7''S,8''R,9''S,10''R,12''S,14''R,15''R,18''S,24''S,25''S,29''R,32''S)-4',6''-dihydroxy-3',3'',4',5,5,5''',5''',7'',9'',24''-decamethyl-3',3'a,6',6'a-tetrahydrotrispiro[oxolane-2,2'-cyclopenta[b]furan-5',28''-[11]oxa-[21,35]diazanonacyclo[18.15.0.0^{3,18}.0^{4,15}.0^{7,14}.0^{8,12}.0^{22,34}.0^{24,32}.0^{25,29}]pentatriacontane-10'',2'''-oxolane]-1''(35''),20'',22''(34'')-trien-27''-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@]1([H])C([H])([H])[C@@]2([H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]3([H])C([H])([H])C4=NC5=C(N=C4C([H])([H])[C@]23C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])[C@]3([H])[C@]([H])(C([H])([H])C(=O)[C@]33C([H])([H])[C@]4([H])O[C@]6(OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C6([H])[H])[C@@]([H])(C([H])([H])[H])[C@]4([H])[C@@]3(O[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C5([H])[H])[C@@]2([H])C([H])([H])[C@]3([H])O[C@]4(OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]([H])(C([H])([H])[H])[C@]3([H])[C@@]12C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C54H78N2O7/c1-27-44-40(60-53(27)17-15-46(3,4)62-53)21-34-31-13-11-29-19-36-38(24-48(29,7)33(31)22-42(57)50(34,44)9)55-37-20-30-12-14-32-35(49(30,8)25-39(37)56-36)23-43(58)52(32)26-41-45(51(52,10)59)28(2)54(61-41)18-16-47(5,6)63-54/h27-35,40-42,44-45,57,59H,11-26H2,1-10H3/t27-,28-,29-,30-,31+,32+,33-,34+,35-,40-,41-,42+,44-,45-,48-,49-,50+,51-,52-,53+,54+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | RPXMJJDFMQEOKE-KFKYQTPJSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8732954 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10557566 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|