Showing NP-Card for PAX13 (NP0009837)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 19:33:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:04:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0009837 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | PAX13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | PAX13 is found in Xenorhabdus and Xenorhabdus nematophila. Based on a literature review very few articles have been published on PAX13. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0009837 (PAX13)
Mrv1652307012120343D
187187 0 0 0 0 999 V2000
-8.5319 0.5322 -5.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9395 -0.7557 -4.5503 C 0 0 2 0 0 0 0 0 0 0 0 0
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-7.0340 -1.3390 -1.1258 C 0 0 1 0 0 0 0 0 0 0 0 0
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-7.4943 -1.8027 1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1250 -1.6048 1.6600 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5447 -2.8470 2.3621 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3278 -3.1409 3.6038 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7756 -4.3345 4.3443 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3492 -4.1074 4.6611 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6150 -5.0525 5.5081 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4862 -6.4633 5.1773 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9291 -6.9054 3.8854 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7746 -6.4903 2.8042 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5849 -6.2339 3.5243 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.8531 5.6264 1.8336 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0790 4.3539 3.6045 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.2030 1.9256 5.0579 N 0 0 2 0 0 0 0 0 0 0 0 0
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1.1500 7.3998 0.3298 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4645 -2.6101 2.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.9613 0.0751 1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.8446 1.1765 1.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.9280 0.5201 2.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0009837 (PAX13)
RDKit 3D
187187 0 0 0 0 0 0 0 0999 V2000
-8.5319 0.5322 -5.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9395 -0.7557 -4.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8544 -1.3542 -3.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2737 -2.6118 -2.9194 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9577 -2.3657 -2.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0340 -1.3390 -1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.4943 -1.8027 1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1250 -1.6048 1.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5447 -2.8470 2.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3278 -3.1409 3.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3492 -4.1074 4.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6150 -5.0525 5.5081 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4862 -6.4633 5.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9291 -6.9054 3.8854 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7746 -6.4903 2.8042 O 0 0 0 0 0 0 0 0 0 0 0 0
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78187 1 0
M END
3D SDF for NP0009837 (PAX13)
Mrv1652307012120343D
187187 0 0 0 0 999 V2000
-8.5319 0.5322 -5.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.7723 -1.0154 2.8676 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5770 0.1953 3.0270 N 0 0 1 0 0 0 0 0 0 0 0 0
3.8080 1.2212 -0.7028 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8927 0.8517 -1.7047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2132 1.1085 -2.9171 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5184 0.3013 -5.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8379 0.9671 -5.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6821 1.2787 -4.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9888 -0.4770 -4.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7145 -1.4794 -5.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0897 -0.6507 -2.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8186 -1.6391 -4.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0357 -3.2848 -3.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9845 -3.1671 -2.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2260 -2.0133 -2.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6205 -3.3406 -1.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9887 -1.1754 -0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4417 -0.4073 -1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0029 -1.8623 -0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2404 -2.0676 1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4046 -1.1572 0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1960 -0.8448 2.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4645 -2.6101 2.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5197 -3.6886 1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3828 -3.2988 3.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2029 -2.2394 4.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9570 -5.2207 3.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3965 -4.5043 5.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8114 -3.9732 3.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2813 -3.0927 5.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5763 -4.6299 5.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1215 -4.9978 6.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5123 -6.9388 5.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8444 -6.9608 5.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8041 -7.9660 3.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4579 -7.0284 2.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7116 -5.1546 3.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8723 -6.4403 4.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2348 -5.0583 1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9402 -7.4191 0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7523 -7.3902 -0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0307 -3.9488 -0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9092 -4.1597 -2.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0321 -3.6154 -2.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0306 -4.9671 -3.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2569 -3.6066 -4.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4352 -2.0927 -4.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8196 -4.6665 -5.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4627 -3.1460 -6.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4854 -1.2544 -5.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0545 -1.4815 -3.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9942 -0.2472 -5.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4301 -0.6491 -6.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9374 -1.0520 -3.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5253 -0.0616 -0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3738 0.2697 -2.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7647 1.5321 -2.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0319 2.4419 -1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5113 2.7858 -0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1098 1.4117 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1848 0.4146 0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3709 1.9891 1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8359 2.0703 -0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0385 4.1928 -0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6610 3.5761 1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5215 5.2868 4.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9255 4.2409 4.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9372 3.2780 3.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5067 2.2089 3.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5696 3.8966 5.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0822 2.7995 5.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4150 0.8742 5.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1035 1.6322 6.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9740 2.1732 5.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4206 1.0808 4.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2893 6.2109 2.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1779 4.3742 -0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2761 5.2854 -1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2993 6.7700 -1.9019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9467 3.8877 -2.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9205 5.3142 -3.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0214 4.8342 -3.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9408 6.3549 -4.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6009 5.0148 -5.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9421 4.8912 -6.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5459 2.8517 -4.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7963 2.7696 -4.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5178 7.0339 -0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1589 3.5376 -1.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9444 4.7622 -1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8615 4.3829 -3.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8799 1.9767 -2.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9138 2.3157 -1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6740 3.2998 -2.9721 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5666 2.9674 -4.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3847 1.3572 -4.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8074 0.5386 -3.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9942 0.5377 -1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4226 -0.1200 -2.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3071 3.7689 0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4610 2.1518 0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9613 0.0751 1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5057 1.4703 2.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3412 -0.1449 0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8446 1.1765 1.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1703 -0.1260 3.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6429 -1.4719 2.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0443 -1.7744 3.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9476 -1.4119 1.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3334 0.0622 3.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9280 0.5201 2.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8363 0.9970 -0.8780 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
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 3 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
26 34 1 0 0 0 0
34 35 2 0 0 0 0
34 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 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
43 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
48 49 1 0 0 0 0
49 50 1 0 0 0 0
45 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 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
57 58 1 0 0 0 0
58 59 1 0 0 0 0
54 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
61 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
66 67 1 0 0 0 0
67 68 1 0 0 0 0
63 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
70 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
75 76 1 0 0 0 0
76 77 1 0 0 0 0
72 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
79 37 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
2 84 1 0 0 0 0
2 85 1 0 0 0 0
3 86 1 0 0 0 0
3 87 1 0 0 0 0
4 88 1 0 0 0 0
4 89 1 0 0 0 0
5 90 1 0 0 0 0
5 91 1 0 0 0 0
6 92 1 0 0 0 0
6 93 1 0 0 0 0
7 94 1 0 0 0 0
8 95 1 0 0 0 0
9 96 1 0 0 0 0
9 97 1 0 0 0 0
10 98 1 0 0 0 0
10 99 1 0 0 0 0
11100 1 0 0 0 0
11101 1 0 0 0 0
12102 1 0 0 0 0
12103 1 0 0 0 0
13104 1 0 0 0 0
13105 1 0 0 0 0
14106 1 0 0 0 0
14107 1 0 0 0 0
15108 1 0 0 0 0
15109 1 0 0 0 0
16110 1 1 0 0 0
17111 1 0 0 0 0
18112 1 0 0 0 0
18113 1 0 0 0 0
21114 1 0 0 0 0
22115 1 0 0 0 0
22116 1 0 0 0 0
25117 1 0 0 0 0
26118 1 6 0 0 0
27119 1 0 0 0 0
27120 1 0 0 0 0
28121 1 0 0 0 0
28122 1 0 0 0 0
29123 1 0 0 0 0
29124 1 0 0 0 0
32125 1 0 0 0 0
32126 1 0 0 0 0
33127 1 0 0 0 0
33128 1 0 0 0 0
36129 1 0 0 0 0
37130 1 1 0 0 0
38131 1 0 0 0 0
38132 1 0 0 0 0
39133 1 0 0 0 0
39134 1 0 0 0 0
40135 1 0 0 0 0
40136 1 0 0 0 0
41137 1 0 0 0 0
41138 1 0 0 0 0
42139 1 0 0 0 0
45140 1 6 0 0 0
46141 1 0 0 0 0
46142 1 0 0 0 0
47143 1 0 0 0 0
47144 1 0 0 0 0
48145 1 0 0 0 0
48146 1 0 0 0 0
49147 1 0 0 0 0
49148 1 0 0 0 0
50149 1 0 0 0 0
50150 1 0 0 0 0
51151 1 0 0 0 0
54152 1 1 0 0 0
55153 1 0 0 0 0
55154 1 0 0 0 0
56155 1 0 0 0 0
56156 1 0 0 0 0
57157 1 0 0 0 0
57158 1 0 0 0 0
58159 1 0 0 0 0
58160 1 0 0 0 0
59161 1 0 0 0 0
59162 1 0 0 0 0
60163 1 0 0 0 0
63164 1 6 0 0 0
64165 1 0 0 0 0
64166 1 0 0 0 0
65167 1 0 0 0 0
65168 1 0 0 0 0
66169 1 0 0 0 0
66170 1 0 0 0 0
67171 1 0 0 0 0
67172 1 0 0 0 0
68173 1 0 0 0 0
68174 1 0 0 0 0
69175 1 0 0 0 0
72176 1 6 0 0 0
73177 1 0 0 0 0
73178 1 0 0 0 0
74179 1 0 0 0 0
74180 1 0 0 0 0
75181 1 0 0 0 0
75182 1 0 0 0 0
76183 1 0 0 0 0
76184 1 0 0 0 0
77185 1 0 0 0 0
77186 1 0 0 0 0
78187 1 0 0 0 0
M END
> <DATABASE_ID>
NP0009837
> <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])([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/C56H107N15O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-26-41(72)39-48(73)65-40-49(74)66-43(32-25-38-64-56(61)62)51(76)68-47-31-19-24-37-63-50(75)42(27-15-20-33-57)67-52(77)44(28-16-21-34-58)69-53(78)45(29-17-22-35-59)70-54(79)46(71-55(47)80)30-18-23-36-60/h7-8,41-47,72H,2-6,9-40,57-60H2,1H3,(H,63,75)(H,65,73)(H,66,74)(H,67,77)(H,68,76)(H,69,78)(H,70,79)(H,71,80)(H4,61,62,64)/b8-7-/t41-,42+,43+,44-,45-,46+,47-/m1/s1
> <INCHI_KEY>
BSWPZXOZFPBKDQ-VHFBKICUSA-N
> <FORMULA>
C56H107N15O9
> <MOLECULAR_WEIGHT>
1134.568
> <EXACT_MASS>
1133.837620085
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
187
> <JCHEM_AVERAGE_POLARIZABILITY>
128.05628447696512
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R,11Z)-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-hydroxyoctadec-11-enamide
> <ALOGPS_LOGP>
1.35
> <JCHEM_LOGP>
-0.7370846507963539
> <ALOGPS_LOGS>
-5.11
> <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>
311.99970000000013
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.79e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R,11Z)-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-hydroxyoctadec-11-enamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0009837 (PAX13)
RDKit 3D
187187 0 0 0 0 0 0 0 0999 V2000
-8.5319 0.5322 -5.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9395 -0.7557 -4.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8544 -1.3542 -3.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2737 -2.6118 -2.9194 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9577 -2.3657 -2.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0340 -1.3390 -1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9448 -1.6934 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4943 -1.8027 1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1250 -1.6048 1.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5447 -2.8470 2.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3278 -3.1409 3.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7756 -4.3345 4.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3492 -4.1074 4.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6150 -5.0525 5.5081 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4862 -6.4633 5.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9291 -6.9054 3.8854 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7746 -6.4903 2.8042 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5849 -6.2339 3.5243 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0841 -6.8010 2.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2678 -8.0501 2.0484 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3987 -6.0841 1.2364 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0847 -6.7669 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5742 -5.8628 -0.9686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1439 -6.3768 -1.9963 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4774 -4.4664 -0.9671 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0114 -3.6386 -2.0873 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0147 -3.8555 -3.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3084 -3.1869 -4.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7653 -3.5322 -5.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0674 -3.0743 -5.1852 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4333 -1.8319 -5.2784 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7595 -1.4965 -4.8953 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5647 -0.8479 -5.7523 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1469 -2.2753 -1.6233 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7564 -2.1659 -0.3338 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5833 -1.0942 -2.2089 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5931 0.1828 -1.4417 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4064 0.9529 -1.9354 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1777 1.9542 -1.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7685 1.4608 0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9857 2.3143 0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7411 3.7290 0.5239 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1738 4.5976 1.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8531 5.6264 1.8336 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1571 4.4888 2.1016 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0790 4.3539 3.6045 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9011 3.1585 3.9695 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0817 3.0270 5.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9196 1.7972 5.7091 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2030 1.9256 5.0579 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9776 5.6792 1.8542 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3825 6.1856 0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1500 7.3998 0.3298 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1159 5.4460 -0.4562 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3178 5.6716 -1.7116 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0009837 (PAX13)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 -8.532 0.532 -5.138 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.939 -0.756 -4.550 0.00 0.00 C+0 HETATM 3 C UNK 0 -8.854 -1.354 -3.527 0.00 0.00 C+0 HETATM 4 C UNK 0 -8.274 -2.612 -2.919 0.00 0.00 C+0 HETATM 5 C UNK 0 -6.958 -2.366 -2.239 0.00 0.00 C+0 HETATM 6 C UNK 0 -7.034 -1.339 -1.126 0.00 0.00 C+0 HETATM 7 C UNK 0 -7.945 -1.693 -0.036 0.00 0.00 C+0 HETATM 8 C UNK 0 -7.494 -1.803 1.209 0.00 0.00 C+0 HETATM 9 C UNK 0 -6.125 -1.605 1.660 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.545 -2.847 2.362 0.00 0.00 C+0 HETATM 11 C UNK 0 -6.328 -3.141 3.604 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.776 -4.335 4.344 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.349 -4.107 4.661 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.615 -5.053 5.508 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.486 -6.463 5.177 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.929 -6.905 3.885 0.00 0.00 C+0 HETATM 17 O UNK 0 -3.775 -6.490 2.804 0.00 0.00 O+0 HETATM 18 C UNK 0 -1.585 -6.234 3.524 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.084 -6.801 2.269 0.00 0.00 C+0 HETATM 20 O UNK 0 -1.268 -8.050 2.048 0.00 0.00 O+0 HETATM 21 N UNK 0 -0.399 -6.084 1.236 0.00 0.00 N+0 HETATM 22 C UNK 0 0.085 -6.767 0.067 0.00 0.00 C+0 HETATM 23 C UNK 0 0.574 -5.863 -0.969 0.00 0.00 C+0 HETATM 24 O UNK 0 1.144 -6.377 -1.996 0.00 0.00 O+0 HETATM 25 N UNK 0 0.477 -4.466 -0.967 0.00 0.00 N+0 HETATM 26 C UNK 0 1.011 -3.639 -2.087 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.015 -3.856 -3.208 0.00 0.00 C+0 HETATM 28 C UNK 0 0.308 -3.187 -4.489 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.765 -3.532 -5.542 0.00 0.00 C+0 HETATM 30 N UNK 0 -2.067 -3.074 -5.185 0.00 0.00 N+0 HETATM 31 C UNK 0 -2.433 -1.832 -5.278 0.00 0.00 C+0 HETATM 32 N UNK 0 -3.760 -1.496 -4.895 0.00 0.00 N+0 HETATM 33 N UNK 0 -1.565 -0.848 -5.752 0.00 0.00 N+0 HETATM 34 C UNK 0 1.147 -2.275 -1.623 0.00 0.00 C+0 HETATM 35 O UNK 0 0.756 -2.166 -0.334 0.00 0.00 O+0 HETATM 36 N UNK 0 1.583 -1.094 -2.209 0.00 0.00 N+0 HETATM 37 C UNK 0 1.593 0.183 -1.442 0.00 0.00 C+0 HETATM 38 C UNK 0 0.406 0.953 -1.935 0.00 0.00 C+0 HETATM 39 C UNK 0 -0.178 1.954 -1.010 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.769 1.461 0.258 0.00 0.00 C+0 HETATM 41 C UNK 0 -1.986 2.314 0.634 0.00 0.00 C+0 HETATM 42 N UNK 0 -1.741 3.729 0.524 0.00 0.00 N+0 HETATM 43 C UNK 0 -1.174 4.598 1.460 0.00 0.00 C+0 HETATM 44 O UNK 0 -1.853 5.626 1.834 0.00 0.00 O+0 HETATM 45 C UNK 0 0.157 4.489 2.102 0.00 0.00 C+0 HETATM 46 C UNK 0 -0.079 4.354 3.604 0.00 0.00 C+0 HETATM 47 C UNK 0 -0.901 3.159 3.970 0.00 0.00 C+0 HETATM 48 C UNK 0 -1.082 3.027 5.464 0.00 0.00 C+0 HETATM 49 C UNK 0 -1.920 1.797 5.709 0.00 0.00 C+0 HETATM 50 N UNK 0 -3.203 1.926 5.058 0.00 0.00 N+0 HETATM 51 N UNK 0 0.978 5.679 1.854 0.00 0.00 N+0 HETATM 52 C UNK 0 1.383 6.186 0.636 0.00 0.00 C+0 HETATM 53 O UNK 0 1.150 7.400 0.330 0.00 0.00 O+0 HETATM 54 C UNK 0 2.116 5.446 -0.456 0.00 0.00 C+0 HETATM 55 C UNK 0 1.318 5.672 -1.712 0.00 0.00 C+0 HETATM 56 C UNK 0 1.902 5.001 -2.919 0.00 0.00 C+0 HETATM 57 C UNK 0 1.045 5.280 -4.129 0.00 0.00 C+0 HETATM 58 C UNK 0 1.571 4.642 -5.373 0.00 0.00 C+0 HETATM 59 N UNK 0 1.659 3.206 -5.287 0.00 0.00 N+0 HETATM 60 N UNK 0 3.397 6.079 -0.628 0.00 0.00 N+0 HETATM 61 C UNK 0 4.495 5.570 -1.349 0.00 0.00 C+0 HETATM 62 O UNK 0 5.152 6.448 -2.016 0.00 0.00 O+0 HETATM 63 C UNK 0 4.927 4.156 -1.390 0.00 0.00 C+0 HETATM 64 C UNK 0 6.151 4.082 -2.319 0.00 0.00 C+0 HETATM 65 C UNK 0 6.658 2.662 -2.402 0.00 0.00 C+0 HETATM 66 C UNK 0 7.862 2.639 -3.326 0.00 0.00 C+0 HETATM 67 C UNK 0 8.443 1.257 -3.467 0.00 0.00 C+0 HETATM 68 N UNK 0 8.871 0.740 -2.166 0.00 0.00 N+0 HETATM 69 N UNK 0 5.290 3.636 -0.090 0.00 0.00 N+0 HETATM 70 C UNK 0 4.451 2.989 0.834 0.00 0.00 C+0 HETATM 71 O UNK 0 4.465 3.377 2.046 0.00 0.00 O+0 HETATM 72 C UNK 0 3.519 1.868 0.547 0.00 0.00 C+0 HETATM 73 C UNK 0 3.690 0.879 1.715 0.00 0.00 C+0 HETATM 74 C UNK 0 5.117 0.383 1.788 0.00 0.00 C+0 HETATM 75 C UNK 0 5.310 -0.595 2.924 0.00 0.00 C+0 HETATM 76 C UNK 0 6.772 -1.015 2.868 0.00 0.00 C+0 HETATM 77 N UNK 0 7.577 0.195 3.027 0.00 0.00 N+0 HETATM 78 N UNK 0 3.808 1.221 -0.703 0.00 0.00 N+0 HETATM 79 C UNK 0 2.893 0.852 -1.705 0.00 0.00 C+0 HETATM 80 O UNK 0 3.213 1.109 -2.917 0.00 0.00 O+0 HETATM 81 H UNK 0 -9.518 0.301 -5.587 0.00 0.00 H+0 HETATM 82 H UNK 0 -7.838 0.967 -5.884 0.00 0.00 H+0 HETATM 83 H UNK 0 -8.682 1.279 -4.311 0.00 0.00 H+0 HETATM 84 H UNK 0 -6.989 -0.477 -4.033 0.00 0.00 H+0 HETATM 85 H UNK 0 -7.715 -1.479 -5.341 0.00 0.00 H+0 HETATM 86 H UNK 0 -9.090 -0.651 -2.734 0.00 0.00 H+0 HETATM 87 H UNK 0 -9.819 -1.639 -4.013 0.00 0.00 H+0 HETATM 88 H UNK 0 -8.036 -3.285 -3.794 0.00 0.00 H+0 HETATM 89 H UNK 0 -8.985 -3.167 -2.296 0.00 0.00 H+0 HETATM 90 H UNK 0 -6.226 -2.013 -2.985 0.00 0.00 H+0 HETATM 91 H UNK 0 -6.620 -3.341 -1.824 0.00 0.00 H+0 HETATM 92 H UNK 0 -5.989 -1.175 -0.815 0.00 0.00 H+0 HETATM 93 H UNK 0 -7.442 -0.407 -1.589 0.00 0.00 H+0 HETATM 94 H UNK 0 -9.003 -1.862 -0.292 0.00 0.00 H+0 HETATM 95 H UNK 0 -8.240 -2.068 1.967 0.00 0.00 H+0 HETATM 96 H UNK 0 -5.405 -1.157 0.985 0.00 0.00 H+0 HETATM 97 H UNK 0 -6.196 -0.845 2.519 0.00 0.00 H+0 HETATM 98 H UNK 0 -4.465 -2.610 2.577 0.00 0.00 H+0 HETATM 99 H UNK 0 -5.520 -3.689 1.638 0.00 0.00 H+0 HETATM 100 H UNK 0 -7.383 -3.299 3.338 0.00 0.00 H+0 HETATM 101 H UNK 0 -6.203 -2.239 4.263 0.00 0.00 H+0 HETATM 102 H UNK 0 -5.957 -5.221 3.709 0.00 0.00 H+0 HETATM 103 H UNK 0 -6.396 -4.504 5.272 0.00 0.00 H+0 HETATM 104 H UNK 0 -3.811 -3.973 3.651 0.00 0.00 H+0 HETATM 105 H UNK 0 -4.281 -3.093 5.168 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.576 -4.630 5.782 0.00 0.00 H+0 HETATM 107 H UNK 0 -4.122 -4.998 6.552 0.00 0.00 H+0 HETATM 108 H UNK 0 -4.512 -6.939 5.258 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.844 -6.961 5.979 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.804 -7.966 3.817 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.458 -7.028 2.039 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.712 -5.155 3.419 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.872 -6.440 4.332 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.235 -5.058 1.333 0.00 0.00 H+0 HETATM 115 H UNK 0 0.940 -7.419 0.374 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.752 -7.390 -0.333 0.00 0.00 H+0 HETATM 117 H UNK 0 0.031 -3.949 -0.197 0.00 0.00 H+0 HETATM 118 H UNK 0 1.909 -4.160 -2.459 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.032 -3.615 -2.843 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.031 -4.967 -3.384 0.00 0.00 H+0 HETATM 121 H UNK 0 1.257 -3.607 -4.940 0.00 0.00 H+0 HETATM 122 H UNK 0 0.435 -2.093 -4.463 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.820 -4.667 -5.530 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.463 -3.146 -6.506 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.485 -1.254 -5.605 0.00 0.00 H+0 HETATM 126 H UNK 0 -4.054 -1.482 -3.894 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.994 -0.247 -5.115 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.430 -0.649 -6.772 0.00 0.00 H+0 HETATM 129 H UNK 0 1.937 -1.052 -3.172 0.00 0.00 H+0 HETATM 130 H UNK 0 1.525 -0.062 -0.382 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.374 0.270 -2.342 0.00 0.00 H+0 HETATM 132 H UNK 0 0.765 1.532 -2.838 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.032 2.442 -1.581 0.00 0.00 H+0 HETATM 134 H UNK 0 0.511 2.786 -0.798 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.110 1.412 1.123 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.185 0.415 0.145 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.371 1.989 1.631 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.836 2.070 -0.082 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.038 4.193 -0.401 0.00 0.00 H+0 HETATM 140 H UNK 0 0.661 3.576 1.778 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.522 5.287 4.014 0.00 0.00 H+0 HETATM 142 H UNK 0 0.926 4.241 4.095 0.00 0.00 H+0 HETATM 143 H UNK 0 -1.937 3.278 3.565 0.00 0.00 H+0 HETATM 144 H UNK 0 -0.507 2.209 3.589 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.570 3.897 5.933 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.082 2.800 5.926 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.415 0.874 5.349 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.103 1.632 6.796 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.974 2.173 5.698 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.421 1.081 4.524 0.00 0.00 H+0 HETATM 151 H UNK 0 1.289 6.211 2.728 0.00 0.00 H+0 HETATM 152 H UNK 0 2.178 4.374 -0.253 0.00 0.00 H+0 HETATM 153 H UNK 0 0.276 5.285 -1.604 0.00 0.00 H+0 HETATM 154 H UNK 0 1.299 6.770 -1.902 0.00 0.00 H+0 HETATM 155 H UNK 0 1.947 3.888 -2.781 0.00 0.00 H+0 HETATM 156 H UNK 0 2.921 5.314 -3.169 0.00 0.00 H+0 HETATM 157 H UNK 0 0.021 4.834 -3.965 0.00 0.00 H+0 HETATM 158 H UNK 0 0.941 6.355 -4.286 0.00 0.00 H+0 HETATM 159 H UNK 0 2.601 5.015 -5.632 0.00 0.00 H+0 HETATM 160 H UNK 0 0.942 4.891 -6.256 0.00 0.00 H+0 HETATM 161 H UNK 0 2.546 2.852 -4.916 0.00 0.00 H+0 HETATM 162 H UNK 0 0.796 2.770 -4.893 0.00 0.00 H+0 HETATM 163 H UNK 0 3.518 7.034 -0.165 0.00 0.00 H+0 HETATM 164 H UNK 0 4.159 3.538 -1.885 0.00 0.00 H+0 HETATM 165 H UNK 0 6.944 4.762 -1.959 0.00 0.00 H+0 HETATM 166 H UNK 0 5.862 4.383 -3.351 0.00 0.00 H+0 HETATM 167 H UNK 0 5.880 1.977 -2.796 0.00 0.00 H+0 HETATM 168 H UNK 0 6.914 2.316 -1.384 0.00 0.00 H+0 HETATM 169 H UNK 0 8.674 3.300 -2.972 0.00 0.00 H+0 HETATM 170 H UNK 0 7.567 2.967 -4.337 0.00 0.00 H+0 HETATM 171 H UNK 0 9.385 1.357 -4.064 0.00 0.00 H+0 HETATM 172 H UNK 0 7.807 0.539 -3.985 0.00 0.00 H+0 HETATM 173 H UNK 0 7.994 0.538 -1.638 0.00 0.00 H+0 HETATM 174 H UNK 0 9.423 -0.120 -2.298 0.00 0.00 H+0 HETATM 175 H UNK 0 6.307 3.769 0.176 0.00 0.00 H+0 HETATM 176 H UNK 0 2.461 2.152 0.557 0.00 0.00 H+0 HETATM 177 H UNK 0 2.961 0.075 1.668 0.00 0.00 H+0 HETATM 178 H UNK 0 3.506 1.470 2.637 0.00 0.00 H+0 HETATM 179 H UNK 0 5.341 -0.145 0.836 0.00 0.00 H+0 HETATM 180 H UNK 0 5.845 1.177 1.921 0.00 0.00 H+0 HETATM 181 H UNK 0 5.170 -0.126 3.906 0.00 0.00 H+0 HETATM 182 H UNK 0 4.643 -1.472 2.831 0.00 0.00 H+0 HETATM 183 H UNK 0 7.044 -1.774 3.607 0.00 0.00 H+0 HETATM 184 H UNK 0 6.948 -1.412 1.832 0.00 0.00 H+0 HETATM 185 H UNK 0 8.333 0.062 3.733 0.00 0.00 H+0 HETATM 186 H UNK 0 7.928 0.520 2.097 0.00 0.00 H+0 HETATM 187 H UNK 0 4.836 0.997 -0.878 0.00 0.00 H+0 CONECT 1 2 81 82 83 CONECT 2 1 3 84 85 CONECT 3 2 4 86 87 CONECT 4 3 5 88 89 CONECT 5 4 6 90 91 CONECT 6 5 7 92 93 CONECT 7 6 8 94 CONECT 8 7 9 95 CONECT 9 8 10 96 97 CONECT 10 9 11 98 99 CONECT 11 10 12 100 101 CONECT 12 11 13 102 103 CONECT 13 12 14 104 105 CONECT 14 13 15 106 107 CONECT 15 14 16 108 109 CONECT 16 15 17 18 110 CONECT 17 16 111 CONECT 18 16 19 112 113 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 114 CONECT 22 21 23 115 116 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 117 CONECT 26 25 27 34 118 CONECT 27 26 28 119 120 CONECT 28 27 29 121 122 CONECT 29 28 30 123 124 CONECT 30 29 31 CONECT 31 30 32 33 CONECT 32 31 125 126 CONECT 33 31 127 128 CONECT 34 26 35 36 CONECT 35 34 CONECT 36 34 37 129 CONECT 37 36 38 79 130 CONECT 38 37 39 131 132 CONECT 39 38 40 133 134 CONECT 40 39 41 135 136 CONECT 41 40 42 137 138 CONECT 42 41 43 139 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 51 140 CONECT 46 45 47 141 142 CONECT 47 46 48 143 144 CONECT 48 47 49 145 146 CONECT 49 48 50 147 148 CONECT 50 49 149 150 CONECT 51 45 52 151 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 60 152 CONECT 55 54 56 153 154 CONECT 56 55 57 155 156 CONECT 57 56 58 157 158 CONECT 58 57 59 159 160 CONECT 59 58 161 162 CONECT 60 54 61 163 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 69 164 CONECT 64 63 65 165 166 CONECT 65 64 66 167 168 CONECT 66 65 67 169 170 CONECT 67 66 68 171 172 CONECT 68 67 173 174 CONECT 69 63 70 175 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 73 78 176 CONECT 73 72 74 177 178 CONECT 74 73 75 179 180 CONECT 75 74 76 181 182 CONECT 76 75 77 183 184 CONECT 77 76 185 186 CONECT 78 72 79 187 CONECT 79 78 80 37 CONECT 80 79 CONECT 81 1 CONECT 82 1 CONECT 83 1 CONECT 84 2 CONECT 85 2 CONECT 86 3 CONECT 87 3 CONECT 88 4 CONECT 89 4 CONECT 90 5 CONECT 91 5 CONECT 92 6 CONECT 93 6 CONECT 94 7 CONECT 95 8 CONECT 96 9 CONECT 97 9 CONECT 98 10 CONECT 99 10 CONECT 100 11 CONECT 101 11 CONECT 102 12 CONECT 103 12 CONECT 104 13 CONECT 105 13 CONECT 106 14 CONECT 107 14 CONECT 108 15 CONECT 109 15 CONECT 110 16 CONECT 111 17 CONECT 112 18 CONECT 113 18 CONECT 114 21 CONECT 115 22 CONECT 116 22 CONECT 117 25 CONECT 118 26 CONECT 119 27 CONECT 120 27 CONECT 121 28 CONECT 122 28 CONECT 123 29 CONECT 124 29 CONECT 125 32 CONECT 126 32 CONECT 127 33 CONECT 128 33 CONECT 129 36 CONECT 130 37 CONECT 131 38 CONECT 132 38 CONECT 133 39 CONECT 134 39 CONECT 135 40 CONECT 136 40 CONECT 137 41 CONECT 138 41 CONECT 139 42 CONECT 140 45 CONECT 141 46 CONECT 142 46 CONECT 143 47 CONECT 144 47 CONECT 145 48 CONECT 146 48 CONECT 147 49 CONECT 148 49 CONECT 149 50 CONECT 150 50 CONECT 151 51 CONECT 152 54 CONECT 153 55 CONECT 154 55 CONECT 155 56 CONECT 156 56 CONECT 157 57 CONECT 158 57 CONECT 159 58 CONECT 160 58 CONECT 161 59 CONECT 162 59 CONECT 163 60 CONECT 164 63 CONECT 165 64 CONECT 166 64 CONECT 167 65 CONECT 168 65 CONECT 169 66 CONECT 170 66 CONECT 171 67 CONECT 172 67 CONECT 173 68 CONECT 174 68 CONECT 175 69 CONECT 176 72 CONECT 177 73 CONECT 178 73 CONECT 179 74 CONECT 180 74 CONECT 181 75 CONECT 182 75 CONECT 183 76 CONECT 184 76 CONECT 185 77 CONECT 186 77 CONECT 187 78 MASTER 0 0 0 0 0 0 0 0 187 0 374 0 END SMILES for NP0009837 (PAX13)[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])([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 NP0009837 (PAX13)InChI=1S/C56H107N15O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-26-41(72)39-48(73)65-40-49(74)66-43(32-25-38-64-56(61)62)51(76)68-47-31-19-24-37-63-50(75)42(27-15-20-33-57)67-52(77)44(28-16-21-34-58)69-53(78)45(29-17-22-35-59)70-54(79)46(71-55(47)80)30-18-23-36-60/h7-8,41-47,72H,2-6,9-40,57-60H2,1H3,(H,63,75)(H,65,73)(H,66,74)(H,67,77)(H,68,76)(H,69,78)(H,70,79)(H,71,80)(H4,61,62,64)/b8-7-/t41-,42+,43+,44-,45-,46+,47-/m1/s1 3D Structure for NP0009837 (PAX13) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C56H107N15O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1134.5680 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1133.83762 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3R,11Z)-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-hydroxyoctadec-11-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3R,11Z)-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-hydroxyoctadec-11-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCC\C=C/CCCCCCC[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/C56H107N15O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-26-41(72)39-48(73)65-40-49(74)66-43(32-25-38-64-56(61)62)51(76)68-47-31-19-24-37-63-50(75)42(27-15-20-33-57)67-52(77)44(28-16-21-34-58)69-53(78)45(29-17-22-35-59)70-54(79)46(71-55(47)80)30-18-23-36-60/h7-8,41-47,72H,2-6,9-40,57-60H2,1H3,(H,63,75)(H,65,73)(H,66,74)(H,67,77)(H,68,76)(H,69,78)(H,70,79)(H,71,80)(H4,61,62,64)/b8-7-/t41-,42+,43+,44-,45-,46+,47-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BSWPZXOZFPBKDQ-VHFBKICUSA-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 | NPA001716 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78439592 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 53382437 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
