Showing NP-Card for PAX9 (NP0009844)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 19:34:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:04:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0009844 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | PAX9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (3R,9Z)-N-({[(1S)-4-carbamimidamido-1-{[(3S,6R,9R,12S,15R)-3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentahydroxy-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-C-hydroxycarbonimidoyl}butyl]-C-hydroxycarbonimidoyl}methyl)-3-hydroxyhexadec-9-enimidic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. PAX9 is found in Xenorhabdus and Xenorhabdus nematophila. Based on a literature review very few articles have been published on (3R,9Z)-N-({[(1S)-4-carbamimidamido-1-{[(3S,6R,9R,12S,15R)-3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentahydroxy-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-C-hydroxycarbonimidoyl}butyl]-C-hydroxycarbonimidoyl}methyl)-3-hydroxyhexadec-9-enimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0009844 (PAX9)
Mrv1652307012120343D
181181 0 0 0 0 999 V2000
0.8616 -0.5299 8.5946 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7858 0.5670 7.5419 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0033 0.3776 6.5984 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2686 0.4873 7.3640 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5506 0.3682 6.6526 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9165 -0.9031 5.9659 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9912 -1.2888 4.8979 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3005 -2.3988 4.7638 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3425 -3.4941 5.7091 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8082 -4.7910 5.1576 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1359 -5.4133 4.0230 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7320 -5.8298 4.0595 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6562 -4.8262 4.2641 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6620 -5.6131 4.1857 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6802 -6.5970 5.1846 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8888 -4.8066 4.3201 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0912 -3.7705 3.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2324 -3.5229 2.4455 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3066 -2.9958 3.2635 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5064 -1.9790 2.2800 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4086 -2.4635 0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1393 -3.6698 0.6256 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6201 -1.5612 -0.2032 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5355 -1.9113 -1.5816 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7228 -1.6987 -2.4328 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9829 -2.4100 -2.1118 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6205 -2.1215 -0.7964 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9413 -0.7009 -0.6814 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5024 -0.3036 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8031 -1.1926 1.4610 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8338 1.0767 0.5604 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3153 -1.2782 -2.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6231 -0.5455 -1.4700 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9377 -1.4764 -3.5409 N 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0652 4.9043 -2.6934 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0321 6.0287 -3.2542 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0725 4.5077 -1.6264 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.1868 3.9836 0.8398 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1401 3.8796 2.0061 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8587 5.1439 2.3347 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7217 4.8741 3.4752 N 0 0 2 0 0 0 0 0 0 0 0 0
0.8717 5.5893 -1.5139 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2320 5.5547 -1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6005 6.3612 -0.2679 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2821 4.7039 -1.8601 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3983 3.5028 -1.0483 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3387 2.4294 -1.3752 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2315 1.3468 -0.3265 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8907 0.7205 -0.1924 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0039 -0.2944 0.8629 N 0 0 1 0 0 0 0 0 0 0 0 0
3.1269 4.7109 -3.2516 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2739 3.8130 -4.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2041 4.0072 -5.1687 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5150 2.5766 -4.6339 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8251 2.8908 -5.9805 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9020 4.0618 -5.8899 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2576 4.3339 -7.2277 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2476 4.6411 -8.3039 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5072 4.8820 -9.5372 N 0 0 1 0 0 0 0 0 0 0 0 0
3.4796 1.5373 -4.9757 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1889 0.1676 -5.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6240 -0.4733 -6.1716 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3845 -0.6740 -4.2145 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4249 -1.6200 -3.5857 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8319 -2.5664 -2.6043 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9262 -3.4519 -2.0617 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0203 -2.6845 -1.3627 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0454 -3.5775 -0.8546 N 0 0 2 0 0 0 0 0 0 0 0 0
1.5175 -1.5485 -4.9818 N 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1788 -3.0914 -4.7173 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1458 -0.7478 9.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1914 -1.4878 8.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6017 -0.2936 9.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0989 0.3567 6.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8132 1.5658 7.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8607 -0.6410 6.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9829 1.1687 5.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2385 1.4896 7.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3030 -0.2326 8.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7228 1.2553 5.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3616 0.5148 7.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9724 -0.7768 5.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0784 -1.6557 6.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8745 -0.5141 4.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6534 -2.4767 3.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1039 -3.2077 6.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4071 -3.5233 6.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7660 -5.5273 6.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9354 -4.7197 4.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7248 -6.3863 3.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3767 -4.8617 3.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6385 -6.6249 4.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4992 -6.3888 3.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6399 -4.2996 5.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6506 -4.0659 3.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7189 -6.1824 3.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8124 -6.1862 6.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7629 -5.5284 4.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9595 -4.3730 5.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0242 -3.2107 3.9804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7185 -1.1975 2.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4823 -1.4657 2.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8533 -0.5734 0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2953 -3.0182 -1.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4428 -2.0289 -3.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9671 -0.6054 -2.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7805 -2.1943 -2.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.0429 -2.4117 0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6071 -2.6554 -0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9859 -0.8313 2.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8544 -2.2237 1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0758 1.7558 0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8337 1.3405 0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5254 -2.1041 -4.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2950 -0.1531 -3.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1454 0.9858 -3.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1264 2.6196 -4.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5614 2.0987 -2.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9585 4.3615 -3.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3357 3.5576 -1.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7526 3.6927 -0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3765 5.3921 -0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3325 3.0109 0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5882 4.7247 1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6506 3.4973 2.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9495 3.1161 1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5135 5.4130 1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1322 5.8989 2.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2414 5.1598 4.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9391 3.8699 3.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4605 6.5647 -1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2533 5.2943 -1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3900 3.0609 -0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6778 3.8649 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3955 2.8281 -1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3092 2.0246 -2.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9636 0.5441 -0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5826 1.8066 0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0864 1.3894 0.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5630 0.3198 -1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9554 -0.3757 1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2529 -0.2551 1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8214 5.6992 -3.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8167 2.2730 -3.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8361 5.5629 -8.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0384 4.0454 -9.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.5059 1.7949 -5.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8695 -0.0874 -3.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1200 -0.9447 -3.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4842 -4.1296 -1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4156 -4.0573 -2.8492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6021 -2.1233 -0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5477 -1.9629 -2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9438 -3.6820 0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0175 -3.1947 -1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9286 -1.9495 -5.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
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76181 1 0 0 0 0
M END
3D MOL for NP0009844 (PAX9)
RDKit 3D
181181 0 0 0 0 0 0 0 0999 V2000
0.8616 -0.5299 8.5946 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7858 0.5670 7.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0033 0.3776 6.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2686 0.4873 7.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5506 0.3682 6.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9165 -0.9031 5.9659 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9912 -1.2888 4.8979 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3005 -2.3988 4.7638 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3425 -3.4941 5.7091 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8082 -4.7910 5.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1359 -5.4133 4.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7320 -5.8298 4.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6562 -4.8262 4.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6620 -5.6131 4.1857 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6802 -6.5970 5.1846 O 0 0 0 0 0 0 0 0 0 0 0 0
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76181 1 0
M END
3D SDF for NP0009844 (PAX9)
Mrv1652307012120343D
181181 0 0 0 0 999 V2000
0.8616 -0.5299 8.5946 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7858 0.5670 7.5419 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0033 0.3776 6.5984 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2686 0.4873 7.3640 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5506 0.3682 6.6526 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9165 -0.9031 5.9659 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9912 -1.2888 4.8979 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3005 -2.3988 4.7638 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3425 -3.4941 5.7091 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8082 -4.7910 5.1576 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.7320 -5.8298 4.0595 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.1914 -1.4878 8.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6017 -0.2936 9.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0989 0.3567 6.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8132 1.5658 7.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8607 -0.6410 6.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9829 1.1687 5.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2385 1.4896 7.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3030 -0.2326 8.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7228 1.2553 5.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3616 0.5148 7.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9724 -0.7768 5.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0784 -1.6557 6.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8745 -0.5141 4.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6534 -2.4767 3.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1039 -3.2077 6.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4071 -3.5233 6.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7660 -5.5273 6.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9354 -4.7197 4.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7248 -6.3863 3.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3767 -4.8617 3.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6385 -6.6249 4.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4992 -6.3888 3.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6399 -4.2996 5.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6506 -4.0659 3.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7189 -6.1824 3.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8124 -6.1862 6.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7629 -5.5284 4.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9595 -4.3730 5.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0242 -3.2107 3.9804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7185 -1.1975 2.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4823 -1.4657 2.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8533 -0.5734 0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2953 -3.0182 -1.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4428 -2.0289 -3.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9671 -0.6054 -2.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7805 -2.1943 -2.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7992 -3.5138 -2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0429 -2.4117 0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6071 -2.6554 -0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9859 -0.8313 2.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8544 -2.2237 1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0758 1.7558 0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8337 1.3405 0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5254 -2.1041 -4.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2950 -0.1531 -3.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2788 -0.4581 -5.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5752 -0.1974 -6.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3950 1.9396 -6.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3822 1.6811 -4.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1454 0.9858 -3.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1264 2.6196 -4.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5614 2.0987 -2.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9129 2.1804 -2.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9585 4.3615 -3.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3357 3.5576 -1.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7526 3.6927 -0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3765 5.3921 -0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3325 3.0109 0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5882 4.7247 1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6506 3.4973 2.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9495 3.1161 1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5135 5.4130 1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1322 5.8989 2.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2414 5.1598 4.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9391 3.8699 3.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4605 6.5647 -1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2533 5.2943 -1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3900 3.0609 -0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6778 3.8649 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3955 2.8281 -1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3092 2.0246 -2.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9636 0.5441 -0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5826 1.8066 0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0864 1.3894 0.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5630 0.3198 -1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9554 -0.3757 1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2529 -0.2551 1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8214 5.6992 -3.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8167 2.2730 -3.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6778 3.2028 -6.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3867 2.0024 -6.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1159 3.9514 -5.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4707 4.9809 -5.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4315 5.2152 -7.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3628 3.4826 -7.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9133 3.7841 -8.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8361 5.5629 -8.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0384 4.0454 -9.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1592 5.6878 -9.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5059 1.7949 -5.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8695 -0.0874 -3.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1200 -0.9447 -3.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9548 -2.1591 -4.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4307 -1.9921 -1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9844 -3.1580 -3.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4842 -4.1296 -1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4156 -4.0573 -2.8492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6021 -2.1233 -0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5477 -1.9629 -2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9438 -3.6820 0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0175 -3.1947 -1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9286 -1.9495 -5.8644 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 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 3 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
24 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
43 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
52 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
61 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
70 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
77 35 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
2 82 1 0 0 0 0
2 83 1 0 0 0 0
3 84 1 0 0 0 0
3 85 1 0 0 0 0
4 86 1 0 0 0 0
4 87 1 0 0 0 0
5 88 1 0 0 0 0
5 89 1 0 0 0 0
6 90 1 0 0 0 0
6 91 1 0 0 0 0
7 92 1 0 0 0 0
8 93 1 0 0 0 0
9 94 1 0 0 0 0
9 95 1 0 0 0 0
10 96 1 0 0 0 0
10 97 1 0 0 0 0
11 98 1 0 0 0 0
11 99 1 0 0 0 0
12100 1 0 0 0 0
12101 1 0 0 0 0
13102 1 0 0 0 0
13103 1 0 0 0 0
14104 1 6 0 0 0
15105 1 0 0 0 0
16106 1 0 0 0 0
16107 1 0 0 0 0
19108 1 0 0 0 0
20109 1 0 0 0 0
20110 1 0 0 0 0
23111 1 0 0 0 0
24112 1 1 0 0 0
25113 1 0 0 0 0
25114 1 0 0 0 0
26115 1 0 0 0 0
26116 1 0 0 0 0
27117 1 0 0 0 0
27118 1 0 0 0 0
30119 1 0 0 0 0
30120 1 0 0 0 0
31121 1 0 0 0 0
31122 1 0 0 0 0
34123 1 0 0 0 0
35124 1 1 0 0 0
36125 1 0 0 0 0
36126 1 0 0 0 0
37127 1 0 0 0 0
37128 1 0 0 0 0
38129 1 0 0 0 0
38130 1 0 0 0 0
39131 1 0 0 0 0
39132 1 0 0 0 0
40133 1 0 0 0 0
43134 1 6 0 0 0
44135 1 0 0 0 0
44136 1 0 0 0 0
45137 1 0 0 0 0
45138 1 0 0 0 0
46139 1 0 0 0 0
46140 1 0 0 0 0
47141 1 0 0 0 0
47142 1 0 0 0 0
48143 1 0 0 0 0
48144 1 0 0 0 0
49145 1 0 0 0 0
52146 1 6 0 0 0
53147 1 0 0 0 0
53148 1 0 0 0 0
54149 1 0 0 0 0
54150 1 0 0 0 0
55151 1 0 0 0 0
55152 1 0 0 0 0
56153 1 0 0 0 0
56154 1 0 0 0 0
57155 1 0 0 0 0
57156 1 0 0 0 0
58157 1 0 0 0 0
61158 1 1 0 0 0
62159 1 0 0 0 0
62160 1 0 0 0 0
63161 1 0 0 0 0
63162 1 0 0 0 0
64163 1 0 0 0 0
64164 1 0 0 0 0
65165 1 0 0 0 0
65166 1 0 0 0 0
66167 1 0 0 0 0
66168 1 0 0 0 0
67169 1 0 0 0 0
70170 1 1 0 0 0
71171 1 0 0 0 0
71172 1 0 0 0 0
72173 1 0 0 0 0
72174 1 0 0 0 0
73175 1 0 0 0 0
73176 1 0 0 0 0
74177 1 0 0 0 0
74178 1 0 0 0 0
75179 1 0 0 0 0
75180 1 0 0 0 0
76181 1 0 0 0 0
M END
> <DATABASE_ID>
NP0009844
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]([H])(C([H])([H])C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C54H103N15O9/c1-2-3-4-5-6-7-8-9-10-11-12-24-39(70)37-46(71)63-38-47(72)64-41(30-23-36-62-54(59)60)49(74)66-45-29-17-22-35-61-48(73)40(25-13-18-31-55)65-50(75)42(26-14-19-32-56)67-51(76)43(27-15-20-33-57)68-52(77)44(69-53(45)78)28-16-21-34-58/h7-8,39-45,70H,2-6,9-38,55-58H2,1H3,(H,61,73)(H,63,71)(H,64,72)(H,65,75)(H,66,74)(H,67,76)(H,68,77)(H,69,78)(H4,59,60,62)/b8-7-/t39-,40+,41+,42-,43-,44+,45-/m1/s1
> <INCHI_KEY>
OMDQQPKXUMWXIB-FKTLCOADSA-N
> <FORMULA>
C54H103N15O9
> <MOLECULAR_WEIGHT>
1106.514
> <EXACT_MASS>
1105.806319957
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
181
> <JCHEM_AVERAGE_POLARIZABILITY>
122.88831881450622
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R,9Z)-N-({[(1S)-4-[(diaminomethylidene)amino]-1-{[(3S,6R,9R,12S,15R)-3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}butyl]carbamoyl}methyl)-3-hydroxyhexadec-9-enamide
> <ALOGPS_LOGP>
0.86
> <JCHEM_LOGP>
-1.6262219807963543
> <ALOGPS_LOGS>
-4.90
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
5
> <JCHEM_PKA>
12.538205917303657
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.983047237485671
> <JCHEM_PKA_STRONGEST_BASIC>
11.101365377625017
> <JCHEM_POLAR_SURFACE_AREA>
421.5099999999999
> <JCHEM_REFRACTIVITY>
302.7977000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.38e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R,9Z)-N-({[(1S)-4-[(diaminomethylidene)amino]-1-{[(3S,6R,9R,12S,15R)-3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}butyl]carbamoyl}methyl)-3-hydroxyhexadec-9-enamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0009844 (PAX9)
RDKit 3D
181181 0 0 0 0 0 0 0 0999 V2000
0.8616 -0.5299 8.5946 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7858 0.5670 7.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0033 0.3776 6.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2686 0.4873 7.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5506 0.3682 6.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9165 -0.9031 5.9659 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9912 -1.2888 4.8979 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3005 -2.3988 4.7638 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3425 -3.4941 5.7091 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8082 -4.7910 5.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1359 -5.4133 4.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7320 -5.8298 4.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6562 -4.8262 4.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6620 -5.6131 4.1857 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6802 -6.5970 5.1846 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8888 -4.8066 4.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0912 -3.7705 3.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2324 -3.5229 2.4455 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3066 -2.9958 3.2635 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5064 -1.9790 2.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4086 -2.4635 0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1393 -3.6698 0.6256 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6201 -1.5612 -0.2032 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5355 -1.9113 -1.5816 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7228 -1.6987 -2.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9829 -2.4100 -2.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6205 -2.1215 -0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9413 -0.7009 -0.6814 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5024 -0.3036 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8031 -1.1926 1.4610 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8338 1.0767 0.5604 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3153 -1.2782 -2.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6231 -0.5455 -1.4700 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9377 -1.4764 -3.5409 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7862 -0.8711 -4.1509 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3181 -0.0498 -5.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3655 1.4157 -5.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5284 1.8712 -4.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9641 2.5412 -2.9675 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0492 3.9633 -3.0521 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0652 4.9043 -2.6934 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0321 6.0287 -3.2542 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0725 4.5077 -1.6264 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9287 4.3751 -0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1868 3.9836 0.8398 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1401 3.8796 2.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8587 5.1439 2.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7217 4.8741 3.4752 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8717 5.5893 -1.5139 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2320 5.5547 -1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6005 6.3612 -0.2679 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2821 4.7039 -1.8601 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3983 3.5028 -1.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3387 2.4294 -1.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2315 1.3468 -0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8907 0.7205 -0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0039 -0.2944 0.8629 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1269 4.7109 -3.2516 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2739 3.8130 -4.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2041 4.0072 -5.1687 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5150 2.5766 -4.6339 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8251 2.8908 -5.9805 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9020 4.0618 -5.8899 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2576 4.3339 -7.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2476 4.6411 -8.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5072 4.8820 -9.5372 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4796 1.5373 -4.9757 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1889 0.1676 -5.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6240 -0.4733 -6.1716 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0009844 (PAX9)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 0.862 -0.530 8.595 0.00 0.00 C+0 HETATM 2 C UNK 0 0.786 0.567 7.542 0.00 0.00 C+0 HETATM 3 C UNK 0 2.003 0.378 6.598 0.00 0.00 C+0 HETATM 4 C UNK 0 3.269 0.487 7.364 0.00 0.00 C+0 HETATM 5 C UNK 0 4.551 0.368 6.653 0.00 0.00 C+0 HETATM 6 C UNK 0 4.917 -0.903 5.966 0.00 0.00 C+0 HETATM 7 C UNK 0 3.991 -1.289 4.898 0.00 0.00 C+0 HETATM 8 C UNK 0 3.301 -2.399 4.764 0.00 0.00 C+0 HETATM 9 C UNK 0 3.342 -3.494 5.709 0.00 0.00 C+0 HETATM 10 C UNK 0 3.808 -4.791 5.158 0.00 0.00 C+0 HETATM 11 C UNK 0 3.136 -5.413 4.023 0.00 0.00 C+0 HETATM 12 C UNK 0 1.732 -5.830 4.059 0.00 0.00 C+0 HETATM 13 C UNK 0 0.656 -4.826 4.264 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.662 -5.613 4.186 0.00 0.00 C+0 HETATM 15 O UNK 0 -0.680 -6.597 5.185 0.00 0.00 O+0 HETATM 16 C UNK 0 -1.889 -4.807 4.320 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.091 -3.771 3.304 0.00 0.00 C+0 HETATM 18 O UNK 0 -1.232 -3.523 2.446 0.00 0.00 O+0 HETATM 19 N UNK 0 -3.307 -2.996 3.264 0.00 0.00 N+0 HETATM 20 C UNK 0 -3.506 -1.979 2.280 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.409 -2.463 0.881 0.00 0.00 C+0 HETATM 22 O UNK 0 -3.139 -3.670 0.626 0.00 0.00 O+0 HETATM 23 N UNK 0 -3.620 -1.561 -0.203 0.00 0.00 N+0 HETATM 24 C UNK 0 -3.535 -1.911 -1.582 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.723 -1.699 -2.433 0.00 0.00 C+0 HETATM 26 C UNK 0 -5.983 -2.410 -2.112 0.00 0.00 C+0 HETATM 27 C UNK 0 -6.620 -2.122 -0.796 0.00 0.00 C+0 HETATM 28 N UNK 0 -6.941 -0.701 -0.681 0.00 0.00 N+0 HETATM 29 C UNK 0 -7.502 -0.304 0.408 0.00 0.00 C+0 HETATM 30 N UNK 0 -7.803 -1.193 1.461 0.00 0.00 N+0 HETATM 31 N UNK 0 -7.834 1.077 0.560 0.00 0.00 N+0 HETATM 32 C UNK 0 -2.315 -1.278 -2.202 0.00 0.00 C+0 HETATM 33 O UNK 0 -1.623 -0.546 -1.470 0.00 0.00 O+0 HETATM 34 N UNK 0 -1.938 -1.476 -3.541 0.00 0.00 N+0 HETATM 35 C UNK 0 -0.786 -0.871 -4.151 0.00 0.00 C+0 HETATM 36 C UNK 0 -1.318 -0.050 -5.325 0.00 0.00 C+0 HETATM 37 C UNK 0 -1.365 1.416 -5.048 0.00 0.00 C+0 HETATM 38 C UNK 0 -2.528 1.871 -4.229 0.00 0.00 C+0 HETATM 39 C UNK 0 -1.964 2.541 -2.967 0.00 0.00 C+0 HETATM 40 N UNK 0 -2.049 3.963 -3.052 0.00 0.00 N+0 HETATM 41 C UNK 0 -1.065 4.904 -2.693 0.00 0.00 C+0 HETATM 42 O UNK 0 -1.032 6.029 -3.254 0.00 0.00 O+0 HETATM 43 C UNK 0 -0.073 4.508 -1.626 0.00 0.00 C+0 HETATM 44 C UNK 0 -0.929 4.375 -0.381 0.00 0.00 C+0 HETATM 45 C UNK 0 -0.187 3.984 0.840 0.00 0.00 C+0 HETATM 46 C UNK 0 -1.140 3.880 2.006 0.00 0.00 C+0 HETATM 47 C UNK 0 -1.859 5.144 2.335 0.00 0.00 C+0 HETATM 48 N UNK 0 -2.722 4.874 3.475 0.00 0.00 N+0 HETATM 49 N UNK 0 0.872 5.589 -1.514 0.00 0.00 N+0 HETATM 50 C UNK 0 2.232 5.555 -1.215 0.00 0.00 C+0 HETATM 51 O UNK 0 2.600 6.361 -0.268 0.00 0.00 O+0 HETATM 52 C UNK 0 3.282 4.704 -1.860 0.00 0.00 C+0 HETATM 53 C UNK 0 3.398 3.503 -1.048 0.00 0.00 C+0 HETATM 54 C UNK 0 4.339 2.429 -1.375 0.00 0.00 C+0 HETATM 55 C UNK 0 4.231 1.347 -0.327 0.00 0.00 C+0 HETATM 56 C UNK 0 2.891 0.721 -0.192 0.00 0.00 C+0 HETATM 57 N UNK 0 3.004 -0.294 0.863 0.00 0.00 N+0 HETATM 58 N UNK 0 3.127 4.711 -3.252 0.00 0.00 N+0 HETATM 59 C UNK 0 3.274 3.813 -4.294 0.00 0.00 C+0 HETATM 60 O UNK 0 4.204 4.007 -5.169 0.00 0.00 O+0 HETATM 61 C UNK 0 2.515 2.577 -4.634 0.00 0.00 C+0 HETATM 62 C UNK 0 1.825 2.891 -5.981 0.00 0.00 C+0 HETATM 63 C UNK 0 0.902 4.062 -5.890 0.00 0.00 C+0 HETATM 64 C UNK 0 0.258 4.334 -7.228 0.00 0.00 C+0 HETATM 65 C UNK 0 1.248 4.641 -8.304 0.00 0.00 C+0 HETATM 66 N UNK 0 0.507 4.882 -9.537 0.00 0.00 N+0 HETATM 67 N UNK 0 3.480 1.537 -4.976 0.00 0.00 N+0 HETATM 68 C UNK 0 3.189 0.168 -5.147 0.00 0.00 C+0 HETATM 69 O UNK 0 3.624 -0.473 -6.172 0.00 0.00 O+0 HETATM 70 C UNK 0 2.385 -0.674 -4.215 0.00 0.00 C+0 HETATM 71 C UNK 0 3.425 -1.620 -3.586 0.00 0.00 C+0 HETATM 72 C UNK 0 2.832 -2.566 -2.604 0.00 0.00 C+0 HETATM 73 C UNK 0 3.926 -3.452 -2.062 0.00 0.00 C+0 HETATM 74 C UNK 0 5.020 -2.684 -1.363 0.00 0.00 C+0 HETATM 75 N UNK 0 6.045 -3.578 -0.855 0.00 0.00 N+0 HETATM 76 N UNK 0 1.518 -1.549 -4.982 0.00 0.00 N+0 HETATM 77 C UNK 0 0.187 -1.890 -4.626 0.00 0.00 C+0 HETATM 78 O UNK 0 -0.179 -3.091 -4.717 0.00 0.00 O+0 HETATM 79 H UNK 0 -0.146 -0.748 9.017 0.00 0.00 H+0 HETATM 80 H UNK 0 1.191 -1.488 8.102 0.00 0.00 H+0 HETATM 81 H UNK 0 1.602 -0.294 9.361 0.00 0.00 H+0 HETATM 82 H UNK 0 -0.099 0.357 6.909 0.00 0.00 H+0 HETATM 83 H UNK 0 0.813 1.566 7.985 0.00 0.00 H+0 HETATM 84 H UNK 0 1.861 -0.641 6.219 0.00 0.00 H+0 HETATM 85 H UNK 0 1.983 1.169 5.842 0.00 0.00 H+0 HETATM 86 H UNK 0 3.239 1.490 7.884 0.00 0.00 H+0 HETATM 87 H UNK 0 3.303 -0.233 8.231 0.00 0.00 H+0 HETATM 88 H UNK 0 4.723 1.255 5.946 0.00 0.00 H+0 HETATM 89 H UNK 0 5.362 0.515 7.453 0.00 0.00 H+0 HETATM 90 H UNK 0 5.972 -0.777 5.522 0.00 0.00 H+0 HETATM 91 H UNK 0 5.078 -1.656 6.766 0.00 0.00 H+0 HETATM 92 H UNK 0 3.874 -0.514 4.099 0.00 0.00 H+0 HETATM 93 H UNK 0 2.653 -2.477 3.865 0.00 0.00 H+0 HETATM 94 H UNK 0 4.104 -3.208 6.524 0.00 0.00 H+0 HETATM 95 H UNK 0 2.407 -3.523 6.303 0.00 0.00 H+0 HETATM 96 H UNK 0 3.766 -5.527 6.031 0.00 0.00 H+0 HETATM 97 H UNK 0 4.935 -4.720 4.999 0.00 0.00 H+0 HETATM 98 H UNK 0 3.725 -6.386 3.814 0.00 0.00 H+0 HETATM 99 H UNK 0 3.377 -4.862 3.034 0.00 0.00 H+0 HETATM 100 H UNK 0 1.639 -6.625 4.867 0.00 0.00 H+0 HETATM 101 H UNK 0 1.499 -6.389 3.114 0.00 0.00 H+0 HETATM 102 H UNK 0 0.640 -4.300 5.222 0.00 0.00 H+0 HETATM 103 H UNK 0 0.651 -4.066 3.475 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.719 -6.182 3.219 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.812 -6.186 6.080 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.763 -5.528 4.285 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.960 -4.373 5.364 0.00 0.00 H+0 HETATM 108 H UNK 0 -4.024 -3.211 3.980 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.719 -1.198 2.465 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.482 -1.466 2.393 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.853 -0.573 0.035 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.295 -3.018 -1.607 0.00 0.00 H+0 HETATM 113 H UNK 0 -4.443 -2.029 -3.485 0.00 0.00 H+0 HETATM 114 H UNK 0 -4.967 -0.605 -2.549 0.00 0.00 H+0 HETATM 115 H UNK 0 -6.781 -2.194 -2.895 0.00 0.00 H+0 HETATM 116 H UNK 0 -5.799 -3.514 -2.184 0.00 0.00 H+0 HETATM 117 H UNK 0 -6.043 -2.412 0.083 0.00 0.00 H+0 HETATM 118 H UNK 0 -7.607 -2.655 -0.699 0.00 0.00 H+0 HETATM 119 H UNK 0 -7.986 -0.831 2.419 0.00 0.00 H+0 HETATM 120 H UNK 0 -7.854 -2.224 1.324 0.00 0.00 H+0 HETATM 121 H UNK 0 -7.076 1.756 0.720 0.00 0.00 H+0 HETATM 122 H UNK 0 -8.834 1.341 0.503 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.525 -2.104 -4.137 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.295 -0.153 -3.459 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.279 -0.458 -5.697 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.575 -0.197 -6.158 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.395 1.940 -6.050 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.382 1.681 -4.569 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.145 0.986 -3.994 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.126 2.620 -4.776 0.00 0.00 H+0 HETATM 131 H UNK 0 -2.561 2.099 -2.135 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.913 2.180 -2.806 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.958 4.362 -3.431 0.00 0.00 H+0 HETATM 134 H UNK 0 0.336 3.558 -1.976 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.753 3.693 -0.559 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.377 5.392 -0.184 0.00 0.00 H+0 HETATM 137 H UNK 0 0.333 3.011 0.769 0.00 0.00 H+0 HETATM 138 H UNK 0 0.588 4.725 1.136 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.651 3.497 2.922 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.950 3.116 1.795 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.514 5.413 1.477 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.132 5.899 2.624 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.241 5.160 4.338 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.939 3.870 3.517 0.00 0.00 H+0 HETATM 145 H UNK 0 0.461 6.565 -1.677 0.00 0.00 H+0 HETATM 146 H UNK 0 4.253 5.294 -1.658 0.00 0.00 H+0 HETATM 147 H UNK 0 2.390 3.061 -0.892 0.00 0.00 H+0 HETATM 148 H UNK 0 3.678 3.865 -0.007 0.00 0.00 H+0 HETATM 149 H UNK 0 5.396 2.828 -1.267 0.00 0.00 H+0 HETATM 150 H UNK 0 4.309 2.025 -2.386 0.00 0.00 H+0 HETATM 151 H UNK 0 4.964 0.544 -0.561 0.00 0.00 H+0 HETATM 152 H UNK 0 4.583 1.807 0.635 0.00 0.00 H+0 HETATM 153 H UNK 0 2.086 1.389 0.173 0.00 0.00 H+0 HETATM 154 H UNK 0 2.563 0.320 -1.149 0.00 0.00 H+0 HETATM 155 H UNK 0 3.955 -0.376 1.238 0.00 0.00 H+0 HETATM 156 H UNK 0 2.253 -0.255 1.558 0.00 0.00 H+0 HETATM 157 H UNK 0 2.821 5.699 -3.595 0.00 0.00 H+0 HETATM 158 H UNK 0 1.817 2.273 -3.864 0.00 0.00 H+0 HETATM 159 H UNK 0 2.678 3.203 -6.654 0.00 0.00 H+0 HETATM 160 H UNK 0 1.387 2.002 -6.434 0.00 0.00 H+0 HETATM 161 H UNK 0 0.116 3.951 -5.133 0.00 0.00 H+0 HETATM 162 H UNK 0 1.471 4.981 -5.628 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.432 5.215 -7.149 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.363 3.483 -7.584 0.00 0.00 H+0 HETATM 165 H UNK 0 1.913 3.784 -8.511 0.00 0.00 H+0 HETATM 166 H UNK 0 1.836 5.563 -8.125 0.00 0.00 H+0 HETATM 167 H UNK 0 0.038 4.045 -9.892 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.159 5.688 -9.445 0.00 0.00 H+0 HETATM 169 H UNK 0 4.506 1.795 -5.120 0.00 0.00 H+0 HETATM 170 H UNK 0 1.869 -0.087 -3.453 0.00 0.00 H+0 HETATM 171 H UNK 0 4.120 -0.945 -3.032 0.00 0.00 H+0 HETATM 172 H UNK 0 3.955 -2.159 -4.375 0.00 0.00 H+0 HETATM 173 H UNK 0 2.431 -1.992 -1.747 0.00 0.00 H+0 HETATM 174 H UNK 0 1.984 -3.158 -3.007 0.00 0.00 H+0 HETATM 175 H UNK 0 3.484 -4.130 -1.296 0.00 0.00 H+0 HETATM 176 H UNK 0 4.416 -4.057 -2.849 0.00 0.00 H+0 HETATM 177 H UNK 0 4.602 -2.123 -0.519 0.00 0.00 H+0 HETATM 178 H UNK 0 5.548 -1.963 -2.029 0.00 0.00 H+0 HETATM 179 H UNK 0 5.944 -3.682 0.173 0.00 0.00 H+0 HETATM 180 H UNK 0 7.018 -3.195 -1.010 0.00 0.00 H+0 HETATM 181 H UNK 0 1.929 -1.950 -5.864 0.00 0.00 H+0 CONECT 1 2 79 80 81 CONECT 2 1 3 82 83 CONECT 3 2 4 84 85 CONECT 4 3 5 86 87 CONECT 5 4 6 88 89 CONECT 6 5 7 90 91 CONECT 7 6 8 92 CONECT 8 7 9 93 CONECT 9 8 10 94 95 CONECT 10 9 11 96 97 CONECT 11 10 12 98 99 CONECT 12 11 13 100 101 CONECT 13 12 14 102 103 CONECT 14 13 15 16 104 CONECT 15 14 105 CONECT 16 14 17 106 107 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 108 CONECT 20 19 21 109 110 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 111 CONECT 24 23 25 32 112 CONECT 25 24 26 113 114 CONECT 26 25 27 115 116 CONECT 27 26 28 117 118 CONECT 28 27 29 CONECT 29 28 30 31 CONECT 30 29 119 120 CONECT 31 29 121 122 CONECT 32 24 33 34 CONECT 33 32 CONECT 34 32 35 123 CONECT 35 34 36 77 124 CONECT 36 35 37 125 126 CONECT 37 36 38 127 128 CONECT 38 37 39 129 130 CONECT 39 38 40 131 132 CONECT 40 39 41 133 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 49 134 CONECT 44 43 45 135 136 CONECT 45 44 46 137 138 CONECT 46 45 47 139 140 CONECT 47 46 48 141 142 CONECT 48 47 143 144 CONECT 49 43 50 145 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 58 146 CONECT 53 52 54 147 148 CONECT 54 53 55 149 150 CONECT 55 54 56 151 152 CONECT 56 55 57 153 154 CONECT 57 56 155 156 CONECT 58 52 59 157 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 67 158 CONECT 62 61 63 159 160 CONECT 63 62 64 161 162 CONECT 64 63 65 163 164 CONECT 65 64 66 165 166 CONECT 66 65 167 168 CONECT 67 61 68 169 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 76 170 CONECT 71 70 72 171 172 CONECT 72 71 73 173 174 CONECT 73 72 74 175 176 CONECT 74 73 75 177 178 CONECT 75 74 179 180 CONECT 76 70 77 181 CONECT 77 76 78 35 CONECT 78 77 CONECT 79 1 CONECT 80 1 CONECT 81 1 CONECT 82 2 CONECT 83 2 CONECT 84 3 CONECT 85 3 CONECT 86 4 CONECT 87 4 CONECT 88 5 CONECT 89 5 CONECT 90 6 CONECT 91 6 CONECT 92 7 CONECT 93 8 CONECT 94 9 CONECT 95 9 CONECT 96 10 CONECT 97 10 CONECT 98 11 CONECT 99 11 CONECT 100 12 CONECT 101 12 CONECT 102 13 CONECT 103 13 CONECT 104 14 CONECT 105 15 CONECT 106 16 CONECT 107 16 CONECT 108 19 CONECT 109 20 CONECT 110 20 CONECT 111 23 CONECT 112 24 CONECT 113 25 CONECT 114 25 CONECT 115 26 CONECT 116 26 CONECT 117 27 CONECT 118 27 CONECT 119 30 CONECT 120 30 CONECT 121 31 CONECT 122 31 CONECT 123 34 CONECT 124 35 CONECT 125 36 CONECT 126 36 CONECT 127 37 CONECT 128 37 CONECT 129 38 CONECT 130 38 CONECT 131 39 CONECT 132 39 CONECT 133 40 CONECT 134 43 CONECT 135 44 CONECT 136 44 CONECT 137 45 CONECT 138 45 CONECT 139 46 CONECT 140 46 CONECT 141 47 CONECT 142 47 CONECT 143 48 CONECT 144 48 CONECT 145 49 CONECT 146 52 CONECT 147 53 CONECT 148 53 CONECT 149 54 CONECT 150 54 CONECT 151 55 CONECT 152 55 CONECT 153 56 CONECT 154 56 CONECT 155 57 CONECT 156 57 CONECT 157 58 CONECT 158 61 CONECT 159 62 CONECT 160 62 CONECT 161 63 CONECT 162 63 CONECT 163 64 CONECT 164 64 CONECT 165 65 CONECT 166 65 CONECT 167 66 CONECT 168 66 CONECT 169 67 CONECT 170 70 CONECT 171 71 CONECT 172 71 CONECT 173 72 CONECT 174 72 CONECT 175 73 CONECT 176 73 CONECT 177 74 CONECT 178 74 CONECT 179 75 CONECT 180 75 CONECT 181 76 MASTER 0 0 0 0 0 0 0 0 181 0 362 0 END SMILES for NP0009844 (PAX9)[H]O[C@@]([H])(C([H])([H])C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] INCHI for NP0009844 (PAX9)InChI=1S/C54H103N15O9/c1-2-3-4-5-6-7-8-9-10-11-12-24-39(70)37-46(71)63-38-47(72)64-41(30-23-36-62-54(59)60)49(74)66-45-29-17-22-35-61-48(73)40(25-13-18-31-55)65-50(75)42(26-14-19-32-56)67-51(76)43(27-15-20-33-57)68-52(77)44(69-53(45)78)28-16-21-34-58/h7-8,39-45,70H,2-6,9-38,55-58H2,1H3,(H,61,73)(H,63,71)(H,64,72)(H,65,75)(H,66,74)(H,67,76)(H,68,77)(H,69,78)(H4,59,60,62)/b8-7-/t39-,40+,41+,42-,43-,44+,45-/m1/s1 3D Structure for NP0009844 (PAX9) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C54H103N15O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1106.5140 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1105.80632 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3R,9Z)-N-({[(1S)-4-[(diaminomethylidene)amino]-1-{[(3S,6R,9R,12S,15R)-3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}butyl]carbamoyl}methyl)-3-hydroxyhexadec-9-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3R,9Z)-N-({[(1S)-4-[(diaminomethylidene)amino]-1-{[(3S,6R,9R,12S,15R)-3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}butyl]carbamoyl}methyl)-3-hydroxyhexadec-9-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCC\C=C/CCCCC[C@@H](O)CC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]1CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H103N15O9/c1-2-3-4-5-6-7-8-9-10-11-12-24-39(70)37-46(71)63-38-47(72)64-41(30-23-36-62-54(59)60)49(74)66-45-29-17-22-35-61-48(73)40(25-13-18-31-55)65-50(75)42(26-14-19-32-56)67-51(76)43(27-15-20-33-57)68-52(77)44(69-53(45)78)28-16-21-34-58/h7-8,39-45,70H,2-6,9-38,55-58H2,1H3,(H,61,73)(H,63,71)(H,64,72)(H,65,75)(H,66,74)(H,67,76)(H,68,77)(H,69,78)(H4,59,60,62)/b8-7-/t39-,40+,41+,42-,43-,44+,45-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OMDQQPKXUMWXIB-FKTLCOADSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Oligopeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA001552 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78439588 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 53382322 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
