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Showing NP-Card for Neuroprotectin B (NP0004038)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 01:32:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:48:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0004038 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Neuroprotectin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Neuroprotectin B is found in Streptomyces sp. and Streptomyces sp. Q27107. It was first documented in 2001 (PMID: 11858655). Based on a literature review very few articles have been published on (2S)-2-({[(17R,20R,23S,26R,29S)-20,26-bis(3,5-dichloro-4-hydroxyphenyl)-17-[2-(3,5-dichloro-4-hydroxyphenyl)-2-oxoacetamido]-14,15,18,21,24,37-hexahydroxy-28-methyl-27-oxo-2-oxa-13,19,22,25,28-pentaazahexacyclo[29.2.2.1³,⁷.1⁸,¹².0⁵,²³.0¹¹,¹⁵]Heptatriaconta-1(33),3,5,7(37),8(36),9,11,13,18,21,24,31,34-tridecaen-29-yl](hydroxy)methylidene}amino)-2-(4-hydroxyphenyl)acetic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0004038 (Neuroprotectin B)Mrv1652307012117503D 136145 0 0 0 0 999 V2000 4.8043 -0.6722 -3.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5586 -0.1646 -2.2839 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3765 0.5534 -2.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2310 1.7093 -2.5887 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1951 0.2204 -1.1222 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5553 -1.0287 -1.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9383 -1.9626 -0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3705 -3.1014 -1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3970 -4.3520 -0.3573 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4094 -3.3338 -2.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1495 -4.4614 -3.2673 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0280 -2.3995 -3.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1040 -2.6571 -5.2016 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5834 -1.2814 -2.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5466 0.1676 0.2736 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1516 0.8465 1.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8870 1.8728 1.7761 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0340 0.6640 2.3828 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2192 0.7204 1.5707 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5308 0.9437 1.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2569 0.3397 2.7001 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6618 1.7751 1.1012 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8671 1.5701 -0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5241 0.5176 -0.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6289 0.4291 -2.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4667 -0.9192 -2.9797 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0876 1.3802 -3.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1750 1.3202 -4.4849 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4222 2.4479 -2.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7045 3.6787 -3.5937 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3133 2.5428 -1.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8498 1.6580 1.9641 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1814 1.4570 1.9299 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8041 2.5976 2.3935 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2266 0.4894 1.5896 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4473 1.2730 1.2621 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1292 1.3458 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7273 0.6382 -0.9340 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2989 2.1865 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7065 2.7845 0.9407 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0235 2.4200 -1.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1446 3.2531 -1.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8301 3.4694 -2.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2309 4.5429 -2.4939 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -11.4865 2.9115 -3.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2073 3.1516 -4.8730 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3887 2.0883 -3.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8969 1.3444 -5.2373 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -9.6761 1.8564 -2.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7403 -0.4608 2.6617 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8409 -1.0470 3.5889 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1426 0.1231 4.1894 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4076 -1.6521 4.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5923 -1.8171 5.1551 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1786 -2.0224 5.4972 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1585 -2.2021 4.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 -2.6584 4.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0840 -2.8690 3.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7024 -2.6491 2.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0353 -2.1814 2.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7108 -1.9546 3.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5251 -2.5973 3.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2075 -1.2169 3.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0414 -0.7508 3.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0745 -1.6571 2.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7916 -3.0149 2.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5080 -3.4708 3.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2212 -4.8412 3.3225 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7731 -4.0936 2.6729 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6806 -3.6719 1.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8240 -2.9827 1.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6921 -2.4927 0.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3891 -2.7084 -0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2545 -3.4189 -0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3977 -3.9021 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1527 -1.9380 -1.4902 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6622 -0.4525 -1.4036 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8174 0.3873 -1.8182 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7860 1.1197 -2.8633 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0096 0.4115 -1.0606 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1560 1.2264 -1.4399 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3400 0.3953 -1.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3455 -0.8783 -1.4989 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5339 1.0004 -2.0264 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3664 2.3335 -0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3677 2.1276 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5576 3.1550 1.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7556 4.4400 1.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9525 5.5119 2.2401 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7569 4.6548 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5674 3.6351 -0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8502 -0.6808 -3.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 -1.7108 -3.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2753 -0.0529 -4.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3908 1.0017 -1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8797 -1.8251 0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6017 -5.1063 -2.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0335 -0.5732 -3.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3165 -0.5962 0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0456 1.4684 3.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1361 0.4352 0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3085 2.8384 1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9411 -0.2456 -0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6436 0.5732 -4.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7842 3.4003 -0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4533 1.8157 3.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0139 -0.0107 0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8415 1.8636 2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4501 3.7238 -0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9586 2.7475 -5.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8381 1.1975 -2.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3314 -1.2923 2.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5458 0.1044 3.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8919 0.7238 4.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1299 -2.1264 6.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5789 -2.8584 5.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3612 -2.8435 1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3078 -2.1115 1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8777 -0.4853 4.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1581 -1.2948 2.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9592 -5.4794 3.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2603 -2.7164 2.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5359 -2.0081 1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7923 -3.7716 -1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5647 -4.4849 -0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0049 -2.1342 -2.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2624 -1.9923 -1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5003 -0.1937 -0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1473 -0.1550 -0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8822 1.7149 -2.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6237 1.9237 -2.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2072 1.1284 1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5595 2.9915 2.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8447 5.8269 2.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9170 5.6899 -0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5770 3.8277 -1.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 5 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 22 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 2 0 0 0 0 35 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 1 0 0 0 51 53 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 58 62 1 0 0 0 0 62 63 2 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 67 68 1 0 0 0 0 66 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 73 74 1 0 0 0 0 74 75 2 0 0 0 0 73 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 78 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 82 84 1 0 0 0 0 81 85 1 0 0 0 0 85 86 2 0 0 0 0 86 87 1 0 0 0 0 87 88 2 0 0 0 0 88 89 1 0 0 0 0 88 90 1 0 0 0 0 90 91 2 0 0 0 0 77 2 1 0 0 0 0 91 85 1 0 0 0 0 14 6 1 0 0 0 0 64 18 1 0 0 0 0 75 70 1 0 0 0 0 31 23 1 0 0 0 0 49 41 1 0 0 0 0 61 51 1 0 0 0 0 67 62 1 0 0 0 0 61 56 1 0 0 0 0 1 92 1 0 0 0 0 1 93 1 0 0 0 0 1 94 1 0 0 0 0 5 95 1 1 0 0 0 7 96 1 0 0 0 0 11 97 1 0 0 0 0 14 98 1 0 0 0 0 15 99 1 0 0 0 0 18100 1 1 0 0 0 19101 1 0 0 0 0 22102 1 6 0 0 0 24103 1 0 0 0 0 28104 1 0 0 0 0 31105 1 0 0 0 0 32106 1 0 0 0 0 35107 1 6 0 0 0 36108 1 0 0 0 0 42109 1 0 0 0 0 46110 1 0 0 0 0 49111 1 0 0 0 0 50112 1 0 0 0 0 50113 1 0 0 0 0 52114 1 0 0 0 0 55115 1 0 0 0 0 57116 1 0 0 0 0 59117 1 0 0 0 0 60118 1 0 0 0 0 63119 1 0 0 0 0 65120 1 0 0 0 0 68121 1 0 0 0 0 71122 1 0 0 0 0 72123 1 0 0 0 0 74124 1 0 0 0 0 75125 1 0 0 0 0 76126 1 0 0 0 0 76127 1 0 0 0 0 77128 1 1 0 0 0 80129 1 0 0 0 0 81130 1 6 0 0 0 84131 1 0 0 0 0 86132 1 0 0 0 0 87133 1 0 0 0 0 89134 1 0 0 0 0 90135 1 0 0 0 0 91136 1 0 0 0 0 M END 3D MOL for NP0004038 (Neuroprotectin B)RDKit 3D 136145 0 0 0 0 0 0 0 0999 V2000 4.8043 -0.6722 -3.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5586 -0.1646 -2.2839 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3765 0.5534 -2.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2310 1.7093 -2.5887 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1951 0.2204 -1.1222 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5553 -1.0287 -1.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9383 -1.9626 -0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3705 -3.1014 -1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3970 -4.3520 -0.3573 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4094 -3.3338 -2.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1495 -4.4614 -3.2673 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0280 -2.3995 -3.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1040 -2.6571 -5.2016 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5834 -1.2814 -2.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5466 0.1676 0.2736 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1516 0.8465 1.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8870 1.8728 1.7761 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0340 0.6640 2.3828 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2192 0.7204 1.5707 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5308 0.9437 1.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2569 0.3397 2.7001 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6618 1.7751 1.1012 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8671 1.5701 -0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5241 0.5176 -0.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6289 0.4291 -2.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4667 -0.9192 -2.9797 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0876 1.3802 -3.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1750 1.3202 -4.4849 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4222 2.4479 -2.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7045 3.6787 -3.5937 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3133 2.5428 -1.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8498 1.6580 1.9641 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1814 1.4570 1.9299 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8041 2.5976 2.3935 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2266 0.4894 1.5896 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4473 1.2730 1.2621 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1292 1.3458 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7273 0.6382 -0.9340 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2989 2.1865 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7065 2.7845 0.9407 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0235 2.4200 -1.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1446 3.2531 -1.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8301 3.4694 -2.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2309 4.5429 -2.4939 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -11.4865 2.9115 -3.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2073 3.1516 -4.8730 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3887 2.0883 -3.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8969 1.3444 -5.2373 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -9.6761 1.8564 -2.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7403 -0.4608 2.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8409 -1.0470 3.5889 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1426 0.1231 4.1894 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4076 -1.6521 4.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5923 -1.8171 5.1551 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1786 -2.0224 5.4972 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1585 -2.2021 4.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 -2.6584 4.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0840 -2.8690 3.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7024 -2.6491 2.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0353 -2.1814 2.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7108 -1.9546 3.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5251 -2.5973 3.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2075 -1.2169 3.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0414 -0.7508 3.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0745 -1.6571 2.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7916 -3.0149 2.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5080 -3.4708 3.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2212 -4.8412 3.3225 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7731 -4.0936 2.6729 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6806 -3.6719 1.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8240 -2.9827 1.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6921 -2.4927 0.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3891 -2.7084 -0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2545 -3.4189 -0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3977 -3.9021 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1527 -1.9380 -1.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -0.4525 -1.4036 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8174 0.3873 -1.8182 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7860 1.1197 -2.8633 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0096 0.4115 -1.0606 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1560 1.2264 -1.4399 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3400 0.3953 -1.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3455 -0.8783 -1.4989 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5339 1.0004 -2.0264 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3664 2.3335 -0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3677 2.1276 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5576 3.1550 1.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7556 4.4400 1.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9525 5.5119 2.2401 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7569 4.6548 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5674 3.6351 -0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8502 -0.6808 -3.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 -1.7108 -3.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2753 -0.0529 -4.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3908 1.0017 -1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8797 -1.8251 0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6017 -5.1063 -2.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0335 -0.5732 -3.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3165 -0.5962 0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0456 1.4684 3.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1361 0.4352 0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3085 2.8384 1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9411 -0.2456 -0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6436 0.5732 -4.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7842 3.4003 -0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4533 1.8157 3.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0139 -0.0107 0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8415 1.8636 2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4501 3.7238 -0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9586 2.7475 -5.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8381 1.1975 -2.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3314 -1.2923 2.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5458 0.1044 3.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8919 0.7238 4.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1299 -2.1264 6.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5789 -2.8584 5.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3612 -2.8435 1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3078 -2.1115 1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8777 -0.4853 4.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1581 -1.2948 2.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9592 -5.4794 3.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2603 -2.7164 2.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5359 -2.0081 1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7923 -3.7716 -1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5647 -4.4849 -0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0049 -2.1342 -2.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2624 -1.9923 -1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5003 -0.1937 -0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1473 -0.1550 -0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8822 1.7149 -2.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6237 1.9237 -2.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2072 1.1284 1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5595 2.9915 2.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8447 5.8269 2.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9170 5.6899 -0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5770 3.8277 -1.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 2 0 5 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 27 28 1 0 27 29 1 0 29 30 1 0 29 31 2 0 22 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 2 0 39 41 1 0 41 42 2 0 42 43 1 0 43 44 1 0 43 45 2 0 45 46 1 0 45 47 1 0 47 48 1 0 47 49 2 0 35 50 1 0 50 51 1 0 51 52 1 1 51 53 1 0 53 54 2 0 53 55 1 0 55 56 1 0 56 57 2 0 57 58 1 0 58 59 2 0 59 60 1 0 60 61 2 0 58 62 1 0 62 63 2 0 63 64 1 0 64 65 2 0 65 66 1 0 66 67 2 0 67 68 1 0 66 69 1 0 69 70 1 0 70 71 2 0 71 72 1 0 72 73 2 0 73 74 1 0 74 75 2 0 73 76 1 0 76 77 1 0 77 78 1 0 78 79 2 0 78 80 1 0 80 81 1 0 81 82 1 0 82 83 2 0 82 84 1 0 81 85 1 0 85 86 2 0 86 87 1 0 87 88 2 0 88 89 1 0 88 90 1 0 90 91 2 0 77 2 1 0 91 85 1 0 14 6 1 0 64 18 1 0 75 70 1 0 31 23 1 0 49 41 1 0 61 51 1 0 67 62 1 0 61 56 1 0 1 92 1 0 1 93 1 0 1 94 1 0 5 95 1 1 7 96 1 0 11 97 1 0 14 98 1 0 15 99 1 0 18100 1 1 19101 1 0 22102 1 6 24103 1 0 28104 1 0 31105 1 0 32106 1 0 35107 1 6 36108 1 0 42109 1 0 46110 1 0 49111 1 0 50112 1 0 50113 1 0 52114 1 0 55115 1 0 57116 1 0 59117 1 0 60118 1 0 63119 1 0 65120 1 0 68121 1 0 71122 1 0 72123 1 0 74124 1 0 75125 1 0 76126 1 0 76127 1 0 77128 1 1 80129 1 0 81130 1 6 84131 1 0 86132 1 0 87133 1 0 89134 1 0 90135 1 0 91136 1 0 M END 3D SDF for NP0004038 (Neuroprotectin B)Mrv1652307012117503D 136145 0 0 0 0 999 V2000 4.8043 -0.6722 -3.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5586 -0.1646 -2.2839 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3765 0.5534 -2.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2310 1.7093 -2.5887 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1951 0.2204 -1.1222 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5553 -1.0287 -1.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9383 -1.9626 -0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3705 -3.1014 -1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3970 -4.3520 -0.3573 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4094 -3.3338 -2.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1495 -4.4614 -3.2673 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0280 -2.3995 -3.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1040 -2.6571 -5.2016 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5834 -1.2814 -2.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5466 0.1676 0.2736 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1516 0.8465 1.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8870 1.8728 1.7761 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0340 0.6640 2.3828 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2192 0.7204 1.5707 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5308 0.9437 1.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2569 0.3397 2.7001 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6618 1.7751 1.1012 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8671 1.5701 -0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5241 0.5176 -0.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6289 0.4291 -2.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4667 -0.9192 -2.9797 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0876 1.3802 -3.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1750 1.3202 -4.4849 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4222 2.4479 -2.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7045 3.6787 -3.5937 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3133 2.5428 -1.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8498 1.6580 1.9641 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1814 1.4570 1.9299 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8041 2.5976 2.3935 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2266 0.4894 1.5896 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4473 1.2730 1.2621 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1292 1.3458 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7273 0.6382 -0.9340 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2989 2.1865 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7065 2.7845 0.9407 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0235 2.4200 -1.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1446 3.2531 -1.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8301 3.4694 -2.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2309 4.5429 -2.4939 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -11.4865 2.9115 -3.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2073 3.1516 -4.8730 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3887 2.0883 -3.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8969 1.3444 -5.2373 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -9.6761 1.8564 -2.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7403 -0.4608 2.6617 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8409 -1.0470 3.5889 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1426 0.1231 4.1894 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4076 -1.6521 4.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5923 -1.8171 5.1551 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1786 -2.0224 5.4972 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1585 -2.2021 4.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 -2.6584 4.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0840 -2.8690 3.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7024 -2.6491 2.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0353 -2.1814 2.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7108 -1.9546 3.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5251 -2.5973 3.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2075 -1.2169 3.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0414 -0.7508 3.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0745 -1.6571 2.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7916 -3.0149 2.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5080 -3.4708 3.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2212 -4.8412 3.3225 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7731 -4.0936 2.6729 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6806 -3.6719 1.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8240 -2.9827 1.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6921 -2.4927 0.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3891 -2.7084 -0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2545 -3.4189 -0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3977 -3.9021 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1527 -1.9380 -1.4902 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6622 -0.4525 -1.4036 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8174 0.3873 -1.8182 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7860 1.1197 -2.8633 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0096 0.4115 -1.0606 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1560 1.2264 -1.4399 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3400 0.3953 -1.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3455 -0.8783 -1.4989 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5339 1.0004 -2.0264 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3664 2.3335 -0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3677 2.1276 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5576 3.1550 1.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7556 4.4400 1.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9525 5.5119 2.2401 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7569 4.6548 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5674 3.6351 -0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8502 -0.6808 -3.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 -1.7108 -3.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2753 -0.0529 -4.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3908 1.0017 -1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8797 -1.8251 0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6017 -5.1063 -2.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0335 -0.5732 -3.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3165 -0.5962 0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0456 1.4684 3.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1361 0.4352 0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3085 2.8384 1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9411 -0.2456 -0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6436 0.5732 -4.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7842 3.4003 -0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4533 1.8157 3.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0139 -0.0107 0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8415 1.8636 2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4501 3.7238 -0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9586 2.7475 -5.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8381 1.1975 -2.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3314 -1.2923 2.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5458 0.1044 3.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8919 0.7238 4.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1299 -2.1264 6.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5789 -2.8584 5.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3612 -2.8435 1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3078 -2.1115 1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8777 -0.4853 4.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1581 -1.2948 2.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9592 -5.4794 3.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2603 -2.7164 2.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5359 -2.0081 1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7923 -3.7716 -1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5647 -4.4849 -0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0049 -2.1342 -2.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2624 -1.9923 -1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5003 -0.1937 -0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1473 -0.1550 -0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8822 1.7149 -2.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6237 1.9237 -2.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2072 1.1284 1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5595 2.9915 2.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8447 5.8269 2.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9170 5.6899 -0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5770 3.8277 -1.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 5 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 22 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 2 0 0 0 0 35 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 1 0 0 0 51 53 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 58 62 1 0 0 0 0 62 63 2 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 67 68 1 0 0 0 0 66 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 73 74 1 0 0 0 0 74 75 2 0 0 0 0 73 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 78 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 82 84 1 0 0 0 0 81 85 1 0 0 0 0 85 86 2 0 0 0 0 86 87 1 0 0 0 0 87 88 2 0 0 0 0 88 89 1 0 0 0 0 88 90 1 0 0 0 0 90 91 2 0 0 0 0 77 2 1 0 0 0 0 91 85 1 0 0 0 0 14 6 1 0 0 0 0 64 18 1 0 0 0 0 75 70 1 0 0 0 0 31 23 1 0 0 0 0 49 41 1 0 0 0 0 61 51 1 0 0 0 0 67 62 1 0 0 0 0 61 56 1 0 0 0 0 1 92 1 0 0 0 0 1 93 1 0 0 0 0 1 94 1 0 0 0 0 5 95 1 1 0 0 0 7 96 1 0 0 0 0 11 97 1 0 0 0 0 14 98 1 0 0 0 0 15 99 1 0 0 0 0 18100 1 1 0 0 0 19101 1 0 0 0 0 22102 1 6 0 0 0 24103 1 0 0 0 0 28104 1 0 0 0 0 31105 1 0 0 0 0 32106 1 0 0 0 0 35107 1 6 0 0 0 36108 1 0 0 0 0 42109 1 0 0 0 0 46110 1 0 0 0 0 49111 1 0 0 0 0 50112 1 0 0 0 0 50113 1 0 0 0 0 52114 1 0 0 0 0 55115 1 0 0 0 0 57116 1 0 0 0 0 59117 1 0 0 0 0 60118 1 0 0 0 0 63119 1 0 0 0 0 65120 1 0 0 0 0 68121 1 0 0 0 0 71122 1 0 0 0 0 72123 1 0 0 0 0 74124 1 0 0 0 0 75125 1 0 0 0 0 76126 1 0 0 0 0 76127 1 0 0 0 0 77128 1 1 0 0 0 80129 1 0 0 0 0 81130 1 6 0 0 0 84131 1 0 0 0 0 86132 1 0 0 0 0 87133 1 0 0 0 0 89134 1 0 0 0 0 90135 1 0 0 0 0 91136 1 0 0 0 0 M END > <DATABASE_ID> NP0004038 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@@]2([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=O)C3=C([H])C(Cl)=C(O[H])C(Cl)=C3[H])C([H])([H])[C@@]3(O[H])C(=O)N([H])C4=C([H])C(=C([H])C([H])=C34)C3=C([H])C2=C([H])C(OC2=C([H])C([H])=C(C([H])=C2[H])C1([H])[H])=C3O[H])C1=C([H])C(Cl)=C(O[H])C(Cl)=C1[H])C1=C([H])C(Cl)=C(O[H])C(Cl)=C1[H])C([H])([H])[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C61H45Cl6N7O17/c1-74-42(54(82)73-47(59(87)88)24-4-7-30(75)8-5-24)12-23-2-9-31(10-3-23)91-43-21-26-13-32(49(43)77)25-6-11-33-40(20-25)69-60(89)61(33,90)22-41(68-57(85)48(76)29-18-38(66)52(80)39(67)19-29)53(81)70-45(27-14-34(62)50(78)35(63)15-27)55(83)71-44(26)56(84)72-46(58(74)86)28-16-36(64)51(79)37(65)17-28/h2-11,13-21,41-42,44-47,75,77-80,90H,12,22H2,1H3,(H,68,85)(H,69,89)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88)/t41-,42+,44+,45-,46-,47+,61+/m1/s1 > <INCHI_KEY> NGSUYOQYYVLKJJ-MNTPPSJWSA-N > <FORMULA> C61H45Cl6N7O17 > <MOLECULAR_WEIGHT> 1360.76 > <EXACT_MASS> 1357.1003092 > <JCHEM_ACCEPTOR_COUNT> 16 > <JCHEM_ATOM_COUNT> 136 > <JCHEM_AVERAGE_POLARIZABILITY> 127.8898044624514 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 13 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-2-{[(15S,17R,20R,23S,26R,29S)-20,26-bis(3,5-dichloro-4-hydroxyphenyl)-17-[2-(3,5-dichloro-4-hydroxyphenyl)-2-oxoacetamido]-15,37-dihydroxy-28-methyl-14,18,21,24,27-pentaoxo-2-oxa-13,19,22,25,28-pentaazahexacyclo[29.2.2.1^{3,7}.1^{8,12}.0^{5,23}.0^{11,15}]heptatriaconta-1(33),3(37),4,6,8,10,12(36),31,34-nonaen-29-yl]formamido}-2-(4-hydroxyphenyl)acetic acid > <ALOGPS_LOGP> 5.28 > <JCHEM_LOGP> 6.893975440999999 > <ALOGPS_LOGS> -5.60 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 10 > <JCHEM_PHYSIOLOGICAL_CHARGE> -4 > <JCHEM_PKA> 4.59202642124099 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.3568352246209363 > <JCHEM_PKA_STRONGEST_BASIC> -5.9592408439320765 > <JCHEM_POLAR_SURFACE_AREA> 379.89 > <JCHEM_REFRACTIVITY> 328.04170000000005 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.43e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (S)-{[(15S,17R,20R,23S,26R,29S)-20,26-bis(3,5-dichloro-4-hydroxyphenyl)-17-[2-(3,5-dichloro-4-hydroxyphenyl)-2-oxoacetamido]-15,37-dihydroxy-28-methyl-14,18,21,24,27-pentaoxo-2-oxa-13,19,22,25,28-pentaazahexacyclo[29.2.2.1^{3,7}.1^{8,12}.0^{5,23}.0^{11,15}]heptatriaconta-1(33),3(37),4,6,8,10,12(36),31,34-nonaen-29-yl]formamido}(4-hydroxyphenyl)acetic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0004038 (Neuroprotectin B)RDKit 3D 136145 0 0 0 0 0 0 0 0999 V2000 4.8043 -0.6722 -3.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5586 -0.1646 -2.2839 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3765 0.5534 -2.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2310 1.7093 -2.5887 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1951 0.2204 -1.1222 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5553 -1.0287 -1.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9383 -1.9626 -0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3705 -3.1014 -1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3970 -4.3520 -0.3573 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4094 -3.3338 -2.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1495 -4.4614 -3.2673 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0280 -2.3995 -3.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1040 -2.6571 -5.2016 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5834 -1.2814 -2.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5466 0.1676 0.2736 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1516 0.8465 1.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8870 1.8728 1.7761 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0340 0.6640 2.3828 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2192 0.7204 1.5707 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5308 0.9437 1.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2569 0.3397 2.7001 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6618 1.7751 1.1012 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8671 1.5701 -0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5241 0.5176 -0.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6289 0.4291 -2.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4667 -0.9192 -2.9797 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0876 1.3802 -3.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1750 1.3202 -4.4849 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4222 2.4479 -2.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7045 3.6787 -3.5937 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3133 2.5428 -1.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8498 1.6580 1.9641 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1814 1.4570 1.9299 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8041 2.5976 2.3935 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2266 0.4894 1.5896 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4473 1.2730 1.2621 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1292 1.3458 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7273 0.6382 -0.9340 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2989 2.1865 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7065 2.7845 0.9407 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0235 2.4200 -1.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1446 3.2531 -1.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8301 3.4694 -2.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2309 4.5429 -2.4939 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -11.4865 2.9115 -3.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2073 3.1516 -4.8730 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3887 2.0883 -3.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8969 1.3444 -5.2373 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -9.6761 1.8564 -2.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7403 -0.4608 2.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8409 -1.0470 3.5889 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1426 0.1231 4.1894 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4076 -1.6521 4.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5923 -1.8171 5.1551 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1786 -2.0224 5.4972 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1585 -2.2021 4.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 -2.6584 4.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0840 -2.8690 3.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7024 -2.6491 2.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0353 -2.1814 2.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7108 -1.9546 3.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5251 -2.5973 3.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2075 -1.2169 3.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0414 -0.7508 3.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0745 -1.6571 2.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7916 -3.0149 2.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5080 -3.4708 3.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2212 -4.8412 3.3225 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7731 -4.0936 2.6729 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6806 -3.6719 1.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8240 -2.9827 1.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6921 -2.4927 0.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3891 -2.7084 -0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2545 -3.4189 -0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3977 -3.9021 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1527 -1.9380 -1.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -0.4525 -1.4036 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8174 0.3873 -1.8182 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7860 1.1197 -2.8633 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0096 0.4115 -1.0606 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1560 1.2264 -1.4399 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3400 0.3953 -1.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3455 -0.8783 -1.4989 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5339 1.0004 -2.0264 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3664 2.3335 -0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3677 2.1276 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5576 3.1550 1.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7556 4.4400 1.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9525 5.5119 2.2401 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7569 4.6548 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5674 3.6351 -0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8502 -0.6808 -3.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 -1.7108 -3.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2753 -0.0529 -4.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3908 1.0017 -1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8797 -1.8251 0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6017 -5.1063 -2.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0335 -0.5732 -3.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3165 -0.5962 0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0456 1.4684 3.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1361 0.4352 0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3085 2.8384 1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9411 -0.2456 -0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6436 0.5732 -4.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7842 3.4003 -0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4533 1.8157 3.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0139 -0.0107 0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8415 1.8636 2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4501 3.7238 -0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9586 2.7475 -5.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8381 1.1975 -2.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3314 -1.2923 2.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5458 0.1044 3.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8919 0.7238 4.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1299 -2.1264 6.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5789 -2.8584 5.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3612 -2.8435 1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3078 -2.1115 1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8777 -0.4853 4.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1581 -1.2948 2.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9592 -5.4794 3.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2603 -2.7164 2.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5359 -2.0081 1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7923 -3.7716 -1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5647 -4.4849 -0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0049 -2.1342 -2.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2624 -1.9923 -1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5003 -0.1937 -0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1473 -0.1550 -0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8822 1.7149 -2.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6237 1.9237 -2.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2072 1.1284 1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5595 2.9915 2.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8447 5.8269 2.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9170 5.6899 -0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5770 3.8277 -1.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 2 0 5 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 27 28 1 0 27 29 1 0 29 30 1 0 29 31 2 0 22 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 2 0 39 41 1 0 41 42 2 0 42 43 1 0 43 44 1 0 43 45 2 0 45 46 1 0 45 47 1 0 47 48 1 0 47 49 2 0 35 50 1 0 50 51 1 0 51 52 1 1 51 53 1 0 53 54 2 0 53 55 1 0 55 56 1 0 56 57 2 0 57 58 1 0 58 59 2 0 59 60 1 0 60 61 2 0 58 62 1 0 62 63 2 0 63 64 1 0 64 65 2 0 65 66 1 0 66 67 2 0 67 68 1 0 66 69 1 0 69 70 1 0 70 71 2 0 71 72 1 0 72 73 2 0 73 74 1 0 74 75 2 0 73 76 1 0 76 77 1 0 77 78 1 0 78 79 2 0 78 80 1 0 80 81 1 0 81 82 1 0 82 83 2 0 82 84 1 0 81 85 1 0 85 86 2 0 86 87 1 0 87 88 2 0 88 89 1 0 88 90 1 0 90 91 2 0 77 2 1 0 91 85 1 0 14 6 1 0 64 18 1 0 75 70 1 0 31 23 1 0 49 41 1 0 61 51 1 0 67 62 1 0 61 56 1 0 1 92 1 0 1 93 1 0 1 94 1 0 5 95 1 1 7 96 1 0 11 97 1 0 14 98 1 0 15 99 1 0 18100 1 1 19101 1 0 22102 1 6 24103 1 0 28104 1 0 31105 1 0 32106 1 0 35107 1 6 36108 1 0 42109 1 0 46110 1 0 49111 1 0 50112 1 0 50113 1 0 52114 1 0 55115 1 0 57116 1 0 59117 1 0 60118 1 0 63119 1 0 65120 1 0 68121 1 0 71122 1 0 72123 1 0 74124 1 0 75125 1 0 76126 1 0 76127 1 0 77128 1 1 80129 1 0 81130 1 6 84131 1 0 86132 1 0 87133 1 0 89134 1 0 90135 1 0 91136 1 0 M END PDB for NP0004038 (Neuroprotectin B)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 4.804 -0.672 -3.662 0.00 0.00 C+0 HETATM 2 N UNK 0 4.559 -0.165 -2.284 0.00 0.00 N+0 HETATM 3 C UNK 0 3.377 0.553 -2.007 0.00 0.00 C+0 HETATM 4 O UNK 0 3.231 1.709 -2.589 0.00 0.00 O+0 HETATM 5 C UNK 0 2.195 0.220 -1.122 0.00 0.00 C+0 HETATM 6 C UNK 0 1.555 -1.029 -1.542 0.00 0.00 C+0 HETATM 7 C UNK 0 0.938 -1.963 -0.782 0.00 0.00 C+0 HETATM 8 C UNK 0 0.371 -3.101 -1.320 0.00 0.00 C+0 HETATM 9 Cl UNK 0 -0.397 -4.352 -0.357 0.00 0.00 Cl+0 HETATM 10 C UNK 0 0.409 -3.334 -2.689 0.00 0.00 C+0 HETATM 11 O UNK 0 -0.150 -4.461 -3.267 0.00 0.00 O+0 HETATM 12 C UNK 0 1.028 -2.400 -3.478 0.00 0.00 C+0 HETATM 13 Cl UNK 0 1.104 -2.657 -5.202 0.00 0.00 Cl+0 HETATM 14 C UNK 0 1.583 -1.281 -2.923 0.00 0.00 C+0 HETATM 15 N UNK 0 2.547 0.168 0.274 0.00 0.00 N+0 HETATM 16 C UNK 0 2.152 0.847 1.418 0.00 0.00 C+0 HETATM 17 O UNK 0 2.887 1.873 1.776 0.00 0.00 O+0 HETATM 18 C UNK 0 1.034 0.664 2.383 0.00 0.00 C+0 HETATM 19 N UNK 0 -0.219 0.720 1.571 0.00 0.00 N+0 HETATM 20 C UNK 0 -1.531 0.944 1.735 0.00 0.00 C+0 HETATM 21 O UNK 0 -2.257 0.340 2.700 0.00 0.00 O+0 HETATM 22 C UNK 0 -2.662 1.775 1.101 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.867 1.570 -0.304 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.524 0.518 -0.895 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.629 0.429 -2.253 0.00 0.00 C+0 HETATM 26 Cl UNK 0 -4.467 -0.919 -2.980 0.00 0.00 Cl+0 HETATM 27 C UNK 0 -3.088 1.380 -3.109 0.00 0.00 C+0 HETATM 28 O UNK 0 -3.175 1.320 -4.485 0.00 0.00 O+0 HETATM 29 C UNK 0 -2.422 2.448 -2.537 0.00 0.00 C+0 HETATM 30 Cl UNK 0 -1.704 3.679 -3.594 0.00 0.00 Cl+0 HETATM 31 C UNK 0 -2.313 2.543 -1.170 0.00 0.00 C+0 HETATM 32 N UNK 0 -3.850 1.658 1.964 0.00 0.00 N+0 HETATM 33 C UNK 0 -5.181 1.457 1.930 0.00 0.00 C+0 HETATM 34 O UNK 0 -5.804 2.598 2.393 0.00 0.00 O+0 HETATM 35 C UNK 0 -6.227 0.489 1.590 0.00 0.00 C+0 HETATM 36 N UNK 0 -7.447 1.273 1.262 0.00 0.00 N+0 HETATM 37 C UNK 0 -8.129 1.346 0.076 0.00 0.00 C+0 HETATM 38 O UNK 0 -7.727 0.638 -0.934 0.00 0.00 O+0 HETATM 39 C UNK 0 -9.299 2.187 -0.124 0.00 0.00 C+0 HETATM 40 O UNK 0 -9.707 2.785 0.941 0.00 0.00 O+0 HETATM 41 C UNK 0 -10.024 2.420 -1.326 0.00 0.00 C+0 HETATM 42 C UNK 0 -11.145 3.253 -1.334 0.00 0.00 C+0 HETATM 43 C UNK 0 -11.830 3.469 -2.503 0.00 0.00 C+0 HETATM 44 Cl UNK 0 -13.231 4.543 -2.494 0.00 0.00 Cl+0 HETATM 45 C UNK 0 -11.486 2.912 -3.697 0.00 0.00 C+0 HETATM 46 O UNK 0 -12.207 3.152 -4.873 0.00 0.00 O+0 HETATM 47 C UNK 0 -10.389 2.088 -3.715 0.00 0.00 C+0 HETATM 48 Cl UNK 0 -9.897 1.344 -5.237 0.00 0.00 Cl+0 HETATM 49 C UNK 0 -9.676 1.856 -2.530 0.00 0.00 C+0 HETATM 50 C UNK 0 -6.740 -0.461 2.662 0.00 0.00 C+0 HETATM 51 C UNK 0 -5.841 -1.047 3.589 0.00 0.00 C+0 HETATM 52 O UNK 0 -5.143 0.123 4.189 0.00 0.00 O+0 HETATM 53 C UNK 0 -6.408 -1.652 4.799 0.00 0.00 C+0 HETATM 54 O UNK 0 -7.592 -1.817 5.155 0.00 0.00 O+0 HETATM 55 N UNK 0 -5.179 -2.022 5.497 0.00 0.00 N+0 HETATM 56 C UNK 0 -4.159 -2.202 4.511 0.00 0.00 C+0 HETATM 57 C UNK 0 -2.845 -2.658 4.579 0.00 0.00 C+0 HETATM 58 C UNK 0 -2.084 -2.869 3.461 0.00 0.00 C+0 HETATM 59 C UNK 0 -2.702 -2.649 2.215 0.00 0.00 C+0 HETATM 60 C UNK 0 -4.035 -2.181 2.184 0.00 0.00 C+0 HETATM 61 C UNK 0 -4.711 -1.955 3.236 0.00 0.00 C+0 HETATM 62 C UNK 0 -0.525 -2.597 3.522 0.00 0.00 C+0 HETATM 63 C UNK 0 -0.208 -1.217 3.467 0.00 0.00 C+0 HETATM 64 C UNK 0 1.041 -0.751 3.131 0.00 0.00 C+0 HETATM 65 C UNK 0 2.075 -1.657 2.890 0.00 0.00 C+0 HETATM 66 C UNK 0 1.792 -3.015 2.950 0.00 0.00 C+0 HETATM 67 C UNK 0 0.508 -3.471 3.261 0.00 0.00 C+0 HETATM 68 O UNK 0 0.221 -4.841 3.322 0.00 0.00 O+0 HETATM 69 O UNK 0 2.773 -4.094 2.673 0.00 0.00 O+0 HETATM 70 C UNK 0 3.681 -3.672 1.591 0.00 0.00 C+0 HETATM 71 C UNK 0 4.824 -2.983 1.904 0.00 0.00 C+0 HETATM 72 C UNK 0 5.692 -2.493 0.875 0.00 0.00 C+0 HETATM 73 C UNK 0 5.389 -2.708 -0.442 0.00 0.00 C+0 HETATM 74 C UNK 0 4.255 -3.419 -0.749 0.00 0.00 C+0 HETATM 75 C UNK 0 3.398 -3.902 0.315 0.00 0.00 C+0 HETATM 76 C UNK 0 6.153 -1.938 -1.490 0.00 0.00 C+0 HETATM 77 C UNK 0 5.662 -0.453 -1.404 0.00 0.00 C+0 HETATM 78 C UNK 0 6.817 0.387 -1.818 0.00 0.00 C+0 HETATM 79 O UNK 0 6.786 1.120 -2.863 0.00 0.00 O+0 HETATM 80 N UNK 0 8.010 0.412 -1.061 0.00 0.00 N+0 HETATM 81 C UNK 0 9.156 1.226 -1.440 0.00 0.00 C+0 HETATM 82 C UNK 0 10.340 0.395 -1.647 0.00 0.00 C+0 HETATM 83 O UNK 0 10.345 -0.878 -1.499 0.00 0.00 O+0 HETATM 84 O UNK 0 11.534 1.000 -2.026 0.00 0.00 O+0 HETATM 85 C UNK 0 9.366 2.333 -0.459 0.00 0.00 C+0 HETATM 86 C UNK 0 9.368 2.128 0.897 0.00 0.00 C+0 HETATM 87 C UNK 0 9.558 3.155 1.816 0.00 0.00 C+0 HETATM 88 C UNK 0 9.756 4.440 1.373 0.00 0.00 C+0 HETATM 89 O UNK 0 9.953 5.512 2.240 0.00 0.00 O+0 HETATM 90 C UNK 0 9.757 4.655 0.017 0.00 0.00 C+0 HETATM 91 C UNK 0 9.567 3.635 -0.911 0.00 0.00 C+0 HETATM 92 H UNK 0 5.850 -0.681 -3.936 0.00 0.00 H+0 HETATM 93 H UNK 0 4.417 -1.711 -3.682 0.00 0.00 H+0 HETATM 94 H UNK 0 4.275 -0.053 -4.414 0.00 0.00 H+0 HETATM 95 H UNK 0 1.391 1.002 -1.349 0.00 0.00 H+0 HETATM 96 H UNK 0 0.880 -1.825 0.280 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.602 -5.106 -2.643 0.00 0.00 H+0 HETATM 98 H UNK 0 2.034 -0.573 -3.599 0.00 0.00 H+0 HETATM 99 H UNK 0 3.317 -0.596 0.390 0.00 0.00 H+0 HETATM 100 H UNK 0 1.046 1.468 3.058 0.00 0.00 H+0 HETATM 101 H UNK 0 0.136 0.435 0.563 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.309 2.838 1.281 0.00 0.00 H+0 HETATM 103 H UNK 0 -3.941 -0.246 -0.282 0.00 0.00 H+0 HETATM 104 H UNK 0 -3.644 0.573 -4.977 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.784 3.400 -0.761 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.453 1.816 3.018 0.00 0.00 H+0 HETATM 107 H UNK 0 -6.014 -0.011 0.630 0.00 0.00 H+0 HETATM 108 H UNK 0 -7.841 1.864 2.080 0.00 0.00 H+0 HETATM 109 H UNK 0 -11.450 3.724 -0.389 0.00 0.00 H+0 HETATM 110 H UNK 0 -11.959 2.748 -5.748 0.00 0.00 H+0 HETATM 111 H UNK 0 -8.838 1.198 -2.664 0.00 0.00 H+0 HETATM 112 H UNK 0 -7.331 -1.292 2.146 0.00 0.00 H+0 HETATM 113 H UNK 0 -7.546 0.104 3.226 0.00 0.00 H+0 HETATM 114 H UNK 0 -5.892 0.724 4.439 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.130 -2.126 6.519 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.579 -2.858 5.687 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.361 -2.844 1.146 0.00 0.00 H+0 HETATM 118 H UNK 0 -4.308 -2.111 1.072 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.878 -0.485 4.152 0.00 0.00 H+0 HETATM 120 H UNK 0 3.158 -1.295 2.887 0.00 0.00 H+0 HETATM 121 H UNK 0 0.959 -5.479 3.139 0.00 0.00 H+0 HETATM 122 H UNK 0 5.260 -2.716 2.888 0.00 0.00 H+0 HETATM 123 H UNK 0 6.536 -2.008 1.439 0.00 0.00 H+0 HETATM 124 H UNK 0 3.792 -3.772 -1.698 0.00 0.00 H+0 HETATM 125 H UNK 0 2.565 -4.485 -0.172 0.00 0.00 H+0 HETATM 126 H UNK 0 6.005 -2.134 -2.541 0.00 0.00 H+0 HETATM 127 H UNK 0 7.262 -1.992 -1.433 0.00 0.00 H+0 HETATM 128 H UNK 0 5.500 -0.194 -0.347 0.00 0.00 H+0 HETATM 129 H UNK 0 8.147 -0.155 -0.177 0.00 0.00 H+0 HETATM 130 H UNK 0 8.882 1.715 -2.423 0.00 0.00 H+0 HETATM 131 H UNK 0 11.624 1.924 -2.400 0.00 0.00 H+0 HETATM 132 H UNK 0 9.207 1.128 1.274 0.00 0.00 H+0 HETATM 133 H UNK 0 9.559 2.991 2.878 0.00 0.00 H+0 HETATM 134 H UNK 0 10.845 5.827 2.578 0.00 0.00 H+0 HETATM 135 H UNK 0 9.917 5.690 -0.308 0.00 0.00 H+0 HETATM 136 H UNK 0 9.577 3.828 -1.974 0.00 0.00 H+0 CONECT 1 2 92 93 94 CONECT 2 1 3 77 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 15 95 CONECT 6 5 7 14 CONECT 7 6 8 96 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 12 CONECT 11 10 97 CONECT 12 10 13 14 CONECT 13 12 CONECT 14 12 6 98 CONECT 15 5 16 99 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 64 100 CONECT 19 18 20 101 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 32 102 CONECT 23 22 24 31 CONECT 24 23 25 103 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 29 CONECT 28 27 104 CONECT 29 27 30 31 CONECT 30 29 CONECT 31 29 23 105 CONECT 32 22 33 106 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 50 107 CONECT 36 35 37 108 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 41 CONECT 40 39 CONECT 41 39 42 49 CONECT 42 41 43 109 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 47 CONECT 46 45 110 CONECT 47 45 48 49 CONECT 48 47 CONECT 49 47 41 111 CONECT 50 35 51 112 113 CONECT 51 50 52 53 61 CONECT 52 51 114 CONECT 53 51 54 55 CONECT 54 53 CONECT 55 53 56 115 CONECT 56 55 57 61 CONECT 57 56 58 116 CONECT 58 57 59 62 CONECT 59 58 60 117 CONECT 60 59 61 118 CONECT 61 60 51 56 CONECT 62 58 63 67 CONECT 63 62 64 119 CONECT 64 63 65 18 CONECT 65 64 66 120 CONECT 66 65 67 69 CONECT 67 66 68 62 CONECT 68 67 121 CONECT 69 66 70 CONECT 70 69 71 75 CONECT 71 70 72 122 CONECT 72 71 73 123 CONECT 73 72 74 76 CONECT 74 73 75 124 CONECT 75 74 70 125 CONECT 76 73 77 126 127 CONECT 77 76 78 2 128 CONECT 78 77 79 80 CONECT 79 78 CONECT 80 78 81 129 CONECT 81 80 82 85 130 CONECT 82 81 83 84 CONECT 83 82 CONECT 84 82 131 CONECT 85 81 86 91 CONECT 86 85 87 132 CONECT 87 86 88 133 CONECT 88 87 89 90 CONECT 89 88 134 CONECT 90 88 91 135 CONECT 91 90 85 136 CONECT 92 1 CONECT 93 1 CONECT 94 1 CONECT 95 5 CONECT 96 7 CONECT 97 11 CONECT 98 14 CONECT 99 15 CONECT 100 18 CONECT 101 19 CONECT 102 22 CONECT 103 24 CONECT 104 28 CONECT 105 31 CONECT 106 32 CONECT 107 35 CONECT 108 36 CONECT 109 42 CONECT 110 46 CONECT 111 49 CONECT 112 50 CONECT 113 50 CONECT 114 52 CONECT 115 55 CONECT 116 57 CONECT 117 59 CONECT 118 60 CONECT 119 63 CONECT 120 65 CONECT 121 68 CONECT 122 71 CONECT 123 72 CONECT 124 74 CONECT 125 75 CONECT 126 76 CONECT 127 76 CONECT 128 77 CONECT 129 80 CONECT 130 81 CONECT 131 84 CONECT 132 86 CONECT 133 87 CONECT 134 89 CONECT 135 90 CONECT 136 91 MASTER 0 0 0 0 0 0 0 0 136 0 290 0 END SMILES for NP0004038 (Neuroprotectin B)[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@@]2([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=O)C3=C([H])C(Cl)=C(O[H])C(Cl)=C3[H])C([H])([H])[C@@]3(O[H])C(=O)N([H])C4=C([H])C(=C([H])C([H])=C34)C3=C([H])C2=C([H])C(OC2=C([H])C([H])=C(C([H])=C2[H])C1([H])[H])=C3O[H])C1=C([H])C(Cl)=C(O[H])C(Cl)=C1[H])C1=C([H])C(Cl)=C(O[H])C(Cl)=C1[H])C([H])([H])[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H] INCHI for NP0004038 (Neuroprotectin B)InChI=1S/C61H45Cl6N7O17/c1-74-42(54(82)73-47(59(87)88)24-4-7-30(75)8-5-24)12-23-2-9-31(10-3-23)91-43-21-26-13-32(49(43)77)25-6-11-33-40(20-25)69-60(89)61(33,90)22-41(68-57(85)48(76)29-18-38(66)52(80)39(67)19-29)53(81)70-45(27-14-34(62)50(78)35(63)15-27)55(83)71-44(26)56(84)72-46(58(74)86)28-16-36(64)51(79)37(65)17-28/h2-11,13-21,41-42,44-47,75,77-80,90H,12,22H2,1H3,(H,68,85)(H,69,89)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88)/t41-,42+,44+,45-,46-,47+,61+/m1/s1 3D Structure for NP0004038 (Neuroprotectin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C61H45Cl6N7O17 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1360.7600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1357.10031 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S)-2-{[(15S,17R,20R,23S,26R,29S)-20,26-bis(3,5-dichloro-4-hydroxyphenyl)-17-[2-(3,5-dichloro-4-hydroxyphenyl)-2-oxoacetamido]-15,37-dihydroxy-28-methyl-14,18,21,24,27-pentaoxo-2-oxa-13,19,22,25,28-pentaazahexacyclo[29.2.2.1^{3,7}.1^{8,12}.0^{5,23}.0^{11,15}]heptatriaconta-1(33),3(37),4,6,8,10,12(36),31,34-nonaen-29-yl]formamido}-2-(4-hydroxyphenyl)acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (S)-{[(15S,17R,20R,23S,26R,29S)-20,26-bis(3,5-dichloro-4-hydroxyphenyl)-17-[2-(3,5-dichloro-4-hydroxyphenyl)-2-oxoacetamido]-15,37-dihydroxy-28-methyl-14,18,21,24,27-pentaoxo-2-oxa-13,19,22,25,28-pentaazahexacyclo[29.2.2.1^{3,7}.1^{8,12}.0^{5,23}.0^{11,15}]heptatriaconta-1(33),3(37),4,6,8,10,12(36),31,34-nonaen-29-yl]formamido}(4-hydroxyphenyl)acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CN1[C@@H](CC2=CC=C(OC3=CC4=CC(=C3O)C3=CC5=C(C=C3)C(O)(C[C@@H](NC(=O)C(=O)C3=CC(Cl)=C(O)C(Cl)=C3)C(=O)N[C@H](C3=CC(Cl)=C(O)C(Cl)=C3)C(=O)N[C@@H]4C(=O)N[C@H](C3=CC(Cl)=C(O)C(Cl)=C3)C1=O)C(=O)N5)C=C2)C(=O)N[C@H](C(O)=O)C1=CC=C(O)C=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C61H45Cl6N7O17/c1-74-42(54(82)73-47(59(87)88)24-4-7-30(75)8-5-24)12-23-2-9-31(10-3-23)91-43-21-26-13-32(49(43)77)25-6-11-33-40(20-25)69-60(89)61(33,90)22-41(68-57(85)48(76)29-18-38(66)52(80)39(67)19-29)53(81)70-45(27-14-34(62)50(78)35(63)15-27)55(83)71-44(26)56(84)72-46(58(74)86)28-16-36(64)51(79)37(65)17-28/h2-11,13-21,41-42,44-47,75,77-80,90H,12,22H2,1H3,(H,68,85)(H,69,89)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88)/t41-,42+,44+,45-,46-,47+,61?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NGSUYOQYYVLKJJ-MNTPPSJWSA-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 | NPA000746 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78440713 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139583291 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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