Showing NP-Card for PAX4' (NP0009839)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 19:33:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:04:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0009839 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | PAX4' | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | PAX4' is found in Xenorhabdus nematophila. Based on a literature review very few articles have been published on (3R)-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-hydroxypentadecanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0009839 (PAX4')
Mrv1652307012120343D
180180 0 0 0 0 999 V2000
10.4685 4.5401 -1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0756 5.0471 -1.5279 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4228 4.1092 -2.5176 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0444 4.6457 -2.8540 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3676 3.7346 -3.8548 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1828 2.3315 -3.3476 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3052 2.2585 -2.1079 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2152 0.7981 -1.7389 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3512 0.5053 -0.5581 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8008 1.1871 0.7227 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8218 0.7764 1.8266 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1611 1.3811 3.1486 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1474 0.9319 4.2140 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8971 1.3451 3.8280 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2624 -0.5325 4.4524 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2928 -1.0397 5.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.9203 -0.3275 1.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8262 1.0177 1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4198 1.4891 5.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8851 1.9108 3.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.0262 -1.0711 3.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0009839 (PAX4')
RDKit 3D
180180 0 0 0 0 0 0 0 0999 V2000
10.4685 4.5401 -1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0756 5.0471 -1.5279 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4228 4.1092 -2.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0444 4.6457 -2.8540 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3676 3.7346 -3.8548 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1828 2.3315 -3.3476 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3052 2.2585 -2.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2152 0.7981 -1.7389 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3512 0.5053 -0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8008 1.1871 0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8218 0.7764 1.8266 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1611 1.3811 3.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1474 0.9319 4.2140 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8971 1.3451 3.8280 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2624 -0.5325 4.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2928 -1.0397 5.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5382 -0.2280 6.0262 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2314 -2.4144 5.7723 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3829 -3.1153 6.6574 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0492 -3.1128 6.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8175 -3.7713 7.1008 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5934 -2.4060 5.2662 N 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0009839 (PAX4')
Mrv1652307012120343D
180180 0 0 0 0 999 V2000
10.4685 4.5401 -1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0756 5.0471 -1.5279 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4228 4.1092 -2.5176 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0444 4.6457 -2.8540 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3676 3.7346 -3.8548 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1828 2.3315 -3.3476 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3052 2.2585 -2.1079 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2152 0.7981 -1.7389 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3512 0.5053 -0.5581 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8008 1.1871 0.7227 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8218 0.7764 1.8266 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1611 1.3811 3.1486 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1474 0.9319 4.2140 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8971 1.3451 3.8280 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2624 -0.5325 4.4524 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2928 -1.0397 5.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5382 -0.2280 6.0262 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.1637 -6.0761 -0.5241 C 0 0 2 0 0 0 0 0 0 0 0 0
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6.4802 4.7726 -1.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1633 5.6305 -3.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9901 3.6924 -4.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3608 4.1767 -4.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1536 1.8450 -3.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6471 1.7635 -4.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7541 2.8327 -1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3274 2.7075 -2.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2315 0.3816 -1.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8457 0.2466 -2.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2511 -0.5911 -0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3454 0.9455 -0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8174 0.8353 0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8419 2.2864 0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9203 -0.3275 1.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8262 1.0177 1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0744 2.4813 3.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1895 1.1288 3.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4198 1.4891 5.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8851 1.9108 3.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3242 -0.7629 4.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0262 -1.0711 3.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9575 -3.0045 5.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7744 -4.1723 6.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5860 -2.6823 7.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0025 -1.8380 4.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3895 -3.4628 5.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8423 -1.6725 5.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5825 -2.0573 6.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2788 -0.0607 6.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5055 0.3632 5.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9093 1.5778 7.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2532 0.4262 6.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0909 1.8750 8.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0808 0.5628 8.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3805 -0.5064 11.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8531 -1.1200 10.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5147 -3.4806 2.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7139 -0.9470 1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3199 -2.3106 -0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0388 -3.0917 0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2869 -3.8080 -0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4031 -4.7010 1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0127 -4.8009 -0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7517 -6.0514 -0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9581 -3.5879 -2.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1831 -4.6635 -3.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1908 -6.4159 -2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7465 -4.7191 -3.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7498 -2.8561 -1.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8916 -2.7782 -2.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1629 -5.2686 -1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7478 -3.9113 -0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8545 -5.7936 -2.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6452 -4.3684 -1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2260 -5.5228 0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0872 -6.6552 -0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4268 -7.9023 0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9182 -7.4231 -1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2678 -3.5209 -5.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6266 -0.9997 -6.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1917 -3.8371 -5.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8686 -3.1251 -6.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1807 -3.4727 -6.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2889 -2.5617 -5.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5986 -0.4537 -6.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6789 -1.6261 -7.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8171 -0.3263 -7.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9665 -2.1586 -7.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5879 -1.7359 -5.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4037 -0.0766 -5.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8520 -1.8805 -3.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2730 0.3730 -2.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6458 2.5333 -4.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6715 1.3104 -5.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3782 2.1733 -3.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3904 3.2952 -5.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5842 3.3623 -2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4346 4.5556 -3.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8017 5.0737 -4.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5012 3.9626 -2.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9429 5.4463 -1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3378 6.1519 -2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8000 2.8329 -2.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7478 0.7884 1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3387 1.2465 1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3461 1.7618 -0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1281 3.5634 0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9821 2.9846 2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5364 4.0183 0.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2714 3.5212 2.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3139 5.9320 1.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1560 5.3425 2.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3754 6.2637 1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4163 5.4972 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9834 -0.5670 -0.7426 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 1 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
13 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 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 2 3 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
23 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 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
42 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
51 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
51 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
58 60 1 0 0 0 0
60 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
60 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
69 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
69 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
76 34 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
2 81 1 0 0 0 0
2 82 1 0 0 0 0
3 83 1 0 0 0 0
3 84 1 0 0 0 0
4 85 1 0 0 0 0
4 86 1 0 0 0 0
5 87 1 0 0 0 0
5 88 1 0 0 0 0
6 89 1 0 0 0 0
6 90 1 0 0 0 0
7 91 1 0 0 0 0
7 92 1 0 0 0 0
8 93 1 0 0 0 0
8 94 1 0 0 0 0
9 95 1 0 0 0 0
9 96 1 0 0 0 0
10 97 1 0 0 0 0
10 98 1 0 0 0 0
11 99 1 0 0 0 0
11100 1 0 0 0 0
12101 1 0 0 0 0
12102 1 0 0 0 0
13103 1 1 0 0 0
14104 1 0 0 0 0
15105 1 0 0 0 0
15106 1 0 0 0 0
18107 1 0 0 0 0
19108 1 0 0 0 0
19109 1 0 0 0 0
22110 1 0 0 0 0
23111 1 6 0 0 0
24112 1 0 0 0 0
24113 1 0 0 0 0
25114 1 0 0 0 0
25115 1 0 0 0 0
26116 1 0 0 0 0
26117 1 0 0 0 0
29118 1 0 0 0 0
29119 1 0 0 0 0
30120 1 0 0 0 0
30121 1 0 0 0 0
33122 1 0 0 0 0
34123 1 1 0 0 0
35124 1 0 0 0 0
35125 1 0 0 0 0
36126 1 0 0 0 0
36127 1 0 0 0 0
37128 1 0 0 0 0
37129 1 0 0 0 0
38130 1 0 0 0 0
38131 1 0 0 0 0
39132 1 0 0 0 0
42133 1 6 0 0 0
43134 1 0 0 0 0
43135 1 0 0 0 0
44136 1 0 0 0 0
44137 1 0 0 0 0
45138 1 0 0 0 0
45139 1 0 0 0 0
46140 1 0 0 0 0
46141 1 0 0 0 0
47142 1 0 0 0 0
47143 1 0 0 0 0
48144 1 0 0 0 0
51145 1 6 0 0 0
52146 1 0 0 0 0
52147 1 0 0 0 0
53148 1 0 0 0 0
53149 1 0 0 0 0
54150 1 0 0 0 0
54151 1 0 0 0 0
55152 1 0 0 0 0
55153 1 0 0 0 0
56154 1 0 0 0 0
56155 1 0 0 0 0
57156 1 0 0 0 0
60157 1 1 0 0 0
61158 1 0 0 0 0
61159 1 0 0 0 0
62160 1 0 0 0 0
62161 1 0 0 0 0
63162 1 0 0 0 0
63163 1 0 0 0 0
64164 1 0 0 0 0
64165 1 0 0 0 0
65166 1 0 0 0 0
65167 1 0 0 0 0
66168 1 0 0 0 0
69169 1 1 0 0 0
70170 1 0 0 0 0
70171 1 0 0 0 0
71172 1 0 0 0 0
71173 1 0 0 0 0
72174 1 0 0 0 0
72175 1 0 0 0 0
73176 1 0 0 0 0
73177 1 0 0 0 0
74178 1 0 0 0 0
74179 1 0 0 0 0
75180 1 0 0 0 0
M END
> <DATABASE_ID>
NP0009839
> <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])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C53H103N15O9/c1-2-3-4-5-6-7-8-9-10-11-23-38(69)36-45(70)62-37-46(71)63-40(29-22-35-61-53(58)59)48(73)65-44-28-16-21-34-60-47(72)39(24-12-17-30-54)64-49(74)41(25-13-18-31-55)66-50(75)42(26-14-19-32-56)67-51(76)43(68-52(44)77)27-15-20-33-57/h38-44,69H,2-37,54-57H2,1H3,(H,60,72)(H,62,70)(H,63,71)(H,64,74)(H,65,73)(H,66,75)(H,67,76)(H,68,77)(H4,58,59,61)/t38-,39+,40+,41-,42-,43+,44-/m1/s1
> <INCHI_KEY>
ZRDROJGEAVQBQZ-LIPBXUNOSA-N
> <FORMULA>
C53H103N15O9
> <MOLECULAR_WEIGHT>
1094.503
> <EXACT_MASS>
1093.806319957
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
180
> <JCHEM_AVERAGE_POLARIZABILITY>
122.27097458996724
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R)-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-hydroxypentadecanamide
> <ALOGPS_LOGP>
0.59
> <JCHEM_LOGP>
-1.7088689891296862
> <ALOGPS_LOGS>
-4.86
> <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>
297.0801000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.53e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R)-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-hydroxypentadecanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0009839 (PAX4')
RDKit 3D
180180 0 0 0 0 0 0 0 0999 V2000
10.4685 4.5401 -1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0756 5.0471 -1.5279 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4228 4.1092 -2.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0444 4.6457 -2.8540 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3676 3.7346 -3.8548 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1828 2.3315 -3.3476 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3052 2.2585 -2.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2152 0.7981 -1.7389 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3512 0.5053 -0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8008 1.1871 0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8218 0.7764 1.8266 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1611 1.3811 3.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1474 0.9319 4.2140 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8971 1.3451 3.8280 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2624 -0.5325 4.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2928 -1.0397 5.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5382 -0.2280 6.0262 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2314 -2.4144 5.7723 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3829 -3.1153 6.6574 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0492 -3.1128 6.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8175 -3.7713 7.1008 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5934 -2.4060 5.2662 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0191 -2.4500 4.9466 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7759 -1.6137 5.9991 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3292 -0.1827 6.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1787 0.5026 7.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9706 -0.1172 8.3745 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9157 0.0567 9.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9034 0.9123 8.5699 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7249 -0.5603 10.3446 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2604 -1.9378 3.6076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6969 -0.8429 3.2772 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0814 -2.5690 2.6249 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2888 -1.9637 1.3215 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0725 -2.8154 0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3179 -4.1158 0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9178 -4.9681 -0.9451 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3216 -4.6135 -2.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2345 -5.4734 -2.6892 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2419 -5.2228 -3.6453 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1333 -6.0214 -4.6626 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2460 -4.1252 -3.6682 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0254 -3.4917 -2.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5576 -4.4740 -1.3593 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8430 -5.1360 -1.7024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1637 -6.0761 -0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0887 -7.0509 -0.3865 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3697 -3.2115 -4.7730 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0763 -2.0509 -5.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3389 -0.9765 -5.1070 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5045 -1.7375 -5.1861 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2787 -2.9221 -5.8165 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7274 -2.5870 -5.9775 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9967 -1.4010 -6.8515 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5175 -1.2195 -6.8817 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9334 -0.9974 -5.5113 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2136 -1.1734 -4.1060 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2990 0.1090 -3.5658 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4410 0.6867 -3.4107 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1457 0.9787 -3.0997 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7429 1.8497 -4.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5929 2.7475 -4.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6520 3.8190 -3.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6679 4.6398 -3.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5809 5.6948 -2.1357 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6283 1.8089 -1.9905 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9233 1.4585 -0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1474 1.7357 -0.2911 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1423 0.8352 0.3861 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9352 1.7538 0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4135 3.1152 1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2352 3.9788 1.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6289 5.3710 1.8458 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4079 6.0749 0.8497 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6151 -0.4630 0.0683 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8956 -1.6384 0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9868 -2.4432 1.0903 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0009839 (PAX4')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 10.469 4.540 -1.172 0.00 0.00 C+0 HETATM 2 C UNK 0 9.076 5.047 -1.528 0.00 0.00 C+0 HETATM 3 C UNK 0 8.423 4.109 -2.518 0.00 0.00 C+0 HETATM 4 C UNK 0 7.044 4.646 -2.854 0.00 0.00 C+0 HETATM 5 C UNK 0 6.368 3.735 -3.855 0.00 0.00 C+0 HETATM 6 C UNK 0 6.183 2.332 -3.348 0.00 0.00 C+0 HETATM 7 C UNK 0 5.305 2.259 -2.108 0.00 0.00 C+0 HETATM 8 C UNK 0 5.215 0.798 -1.739 0.00 0.00 C+0 HETATM 9 C UNK 0 4.351 0.505 -0.558 0.00 0.00 C+0 HETATM 10 C UNK 0 4.801 1.187 0.723 0.00 0.00 C+0 HETATM 11 C UNK 0 3.822 0.776 1.827 0.00 0.00 C+0 HETATM 12 C UNK 0 4.161 1.381 3.149 0.00 0.00 C+0 HETATM 13 C UNK 0 3.147 0.932 4.214 0.00 0.00 C+0 HETATM 14 O UNK 0 1.897 1.345 3.828 0.00 0.00 O+0 HETATM 15 C UNK 0 3.262 -0.533 4.452 0.00 0.00 C+0 HETATM 16 C UNK 0 2.293 -1.040 5.465 0.00 0.00 C+0 HETATM 17 O UNK 0 1.538 -0.228 6.026 0.00 0.00 O+0 HETATM 18 N UNK 0 2.231 -2.414 5.772 0.00 0.00 N+0 HETATM 19 C UNK 0 1.383 -3.115 6.657 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.049 -3.113 6.357 0.00 0.00 C+0 HETATM 21 O UNK 0 -0.818 -3.771 7.101 0.00 0.00 O+0 HETATM 22 N UNK 0 -0.593 -2.406 5.266 0.00 0.00 N+0 HETATM 23 C UNK 0 -2.019 -2.450 4.947 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.776 -1.614 5.999 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.329 -0.183 6.021 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.179 0.503 7.100 0.00 0.00 C+0 HETATM 27 N UNK 0 -2.971 -0.117 8.374 0.00 0.00 N+0 HETATM 28 C UNK 0 -1.916 0.057 9.084 0.00 0.00 C+0 HETATM 29 N UNK 0 -0.903 0.912 8.570 0.00 0.00 N+0 HETATM 30 N UNK 0 -1.725 -0.560 10.345 0.00 0.00 N+0 HETATM 31 C UNK 0 -2.260 -1.938 3.608 0.00 0.00 C+0 HETATM 32 O UNK 0 -1.697 -0.843 3.277 0.00 0.00 O+0 HETATM 33 N UNK 0 -3.081 -2.569 2.625 0.00 0.00 N+0 HETATM 34 C UNK 0 -3.289 -1.964 1.321 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.072 -2.815 0.382 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.318 -4.116 0.156 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.918 -4.968 -0.945 0.00 0.00 C+0 HETATM 38 C UNK 0 -3.322 -4.614 -2.290 0.00 0.00 C+0 HETATM 39 N UNK 0 -2.235 -5.473 -2.689 0.00 0.00 N+0 HETATM 40 C UNK 0 -1.242 -5.223 -3.645 0.00 0.00 C+0 HETATM 41 O UNK 0 -1.133 -6.021 -4.663 0.00 0.00 O+0 HETATM 42 C UNK 0 -0.246 -4.125 -3.668 0.00 0.00 C+0 HETATM 43 C UNK 0 0.025 -3.492 -2.331 0.00 0.00 C+0 HETATM 44 C UNK 0 0.558 -4.474 -1.359 0.00 0.00 C+0 HETATM 45 C UNK 0 1.843 -5.136 -1.702 0.00 0.00 C+0 HETATM 46 C UNK 0 2.164 -6.076 -0.524 0.00 0.00 C+0 HETATM 47 N UNK 0 1.089 -7.051 -0.387 0.00 0.00 N+0 HETATM 48 N UNK 0 -0.370 -3.212 -4.773 0.00 0.00 N+0 HETATM 49 C UNK 0 -1.076 -2.051 -5.010 0.00 0.00 C+0 HETATM 50 O UNK 0 -0.339 -0.977 -5.107 0.00 0.00 O+0 HETATM 51 C UNK 0 -2.505 -1.738 -5.186 0.00 0.00 C+0 HETATM 52 C UNK 0 -3.279 -2.922 -5.816 0.00 0.00 C+0 HETATM 53 C UNK 0 -4.727 -2.587 -5.978 0.00 0.00 C+0 HETATM 54 C UNK 0 -4.997 -1.401 -6.851 0.00 0.00 C+0 HETATM 55 C UNK 0 -6.518 -1.220 -6.882 0.00 0.00 C+0 HETATM 56 N UNK 0 -6.933 -0.997 -5.511 0.00 0.00 N+0 HETATM 57 N UNK 0 -3.214 -1.173 -4.106 0.00 0.00 N+0 HETATM 58 C UNK 0 -3.299 0.109 -3.566 0.00 0.00 C+0 HETATM 59 O UNK 0 -4.441 0.687 -3.411 0.00 0.00 O+0 HETATM 60 C UNK 0 -2.146 0.979 -3.100 0.00 0.00 C+0 HETATM 61 C UNK 0 -1.743 1.850 -4.268 0.00 0.00 C+0 HETATM 62 C UNK 0 -0.593 2.748 -4.090 0.00 0.00 C+0 HETATM 63 C UNK 0 -0.652 3.819 -3.054 0.00 0.00 C+0 HETATM 64 C UNK 0 0.668 4.640 -3.107 0.00 0.00 C+0 HETATM 65 N UNK 0 0.581 5.695 -2.136 0.00 0.00 N+0 HETATM 66 N UNK 0 -2.628 1.809 -1.990 0.00 0.00 N+0 HETATM 67 C UNK 0 -2.923 1.458 -0.679 0.00 0.00 C+0 HETATM 68 O UNK 0 -4.147 1.736 -0.291 0.00 0.00 O+0 HETATM 69 C UNK 0 -2.142 0.835 0.386 0.00 0.00 C+0 HETATM 70 C UNK 0 -0.935 1.754 0.671 0.00 0.00 C+0 HETATM 71 C UNK 0 -1.414 3.115 1.105 0.00 0.00 C+0 HETATM 72 C UNK 0 -0.235 3.979 1.398 0.00 0.00 C+0 HETATM 73 C UNK 0 -0.629 5.371 1.846 0.00 0.00 C+0 HETATM 74 N UNK 0 -1.408 6.075 0.850 0.00 0.00 N+0 HETATM 75 N UNK 0 -1.615 -0.463 0.068 0.00 0.00 N+0 HETATM 76 C UNK 0 -1.896 -1.638 0.819 0.00 0.00 C+0 HETATM 77 O UNK 0 -0.987 -2.443 1.090 0.00 0.00 O+0 HETATM 78 H UNK 0 10.721 3.672 -1.819 0.00 0.00 H+0 HETATM 79 H UNK 0 11.228 5.337 -1.294 0.00 0.00 H+0 HETATM 80 H UNK 0 10.521 4.184 -0.121 0.00 0.00 H+0 HETATM 81 H UNK 0 9.198 6.040 -1.998 0.00 0.00 H+0 HETATM 82 H UNK 0 8.507 5.119 -0.587 0.00 0.00 H+0 HETATM 83 H UNK 0 8.340 3.086 -2.110 0.00 0.00 H+0 HETATM 84 H UNK 0 9.007 4.087 -3.456 0.00 0.00 H+0 HETATM 85 H UNK 0 6.480 4.773 -1.930 0.00 0.00 H+0 HETATM 86 H UNK 0 7.163 5.630 -3.353 0.00 0.00 H+0 HETATM 87 H UNK 0 6.990 3.692 -4.752 0.00 0.00 H+0 HETATM 88 H UNK 0 5.361 4.177 -4.084 0.00 0.00 H+0 HETATM 89 H UNK 0 7.154 1.845 -3.203 0.00 0.00 H+0 HETATM 90 H UNK 0 5.647 1.764 -4.143 0.00 0.00 H+0 HETATM 91 H UNK 0 5.754 2.833 -1.261 0.00 0.00 H+0 HETATM 92 H UNK 0 4.327 2.708 -2.308 0.00 0.00 H+0 HETATM 93 H UNK 0 6.231 0.382 -1.564 0.00 0.00 H+0 HETATM 94 H UNK 0 4.846 0.247 -2.647 0.00 0.00 H+0 HETATM 95 H UNK 0 4.251 -0.591 -0.404 0.00 0.00 H+0 HETATM 96 H UNK 0 3.345 0.946 -0.778 0.00 0.00 H+0 HETATM 97 H UNK 0 5.817 0.835 0.953 0.00 0.00 H+0 HETATM 98 H UNK 0 4.842 2.286 0.622 0.00 0.00 H+0 HETATM 99 H UNK 0 3.920 -0.328 1.881 0.00 0.00 H+0 HETATM 100 H UNK 0 2.826 1.018 1.456 0.00 0.00 H+0 HETATM 101 H UNK 0 4.074 2.481 3.090 0.00 0.00 H+0 HETATM 102 H UNK 0 5.189 1.129 3.452 0.00 0.00 H+0 HETATM 103 H UNK 0 3.420 1.489 5.144 0.00 0.00 H+0 HETATM 104 H UNK 0 1.885 1.911 3.031 0.00 0.00 H+0 HETATM 105 H UNK 0 4.324 -0.763 4.749 0.00 0.00 H+0 HETATM 106 H UNK 0 3.026 -1.071 3.488 0.00 0.00 H+0 HETATM 107 H UNK 0 2.958 -3.005 5.229 0.00 0.00 H+0 HETATM 108 H UNK 0 1.774 -4.172 6.771 0.00 0.00 H+0 HETATM 109 H UNK 0 1.586 -2.682 7.692 0.00 0.00 H+0 HETATM 110 H UNK 0 0.003 -1.838 4.629 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.389 -3.463 5.107 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.842 -1.673 5.769 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.583 -2.057 6.973 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.279 -0.061 6.358 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.506 0.363 5.074 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.909 1.578 7.192 0.00 0.00 H+0 HETATM 117 H UNK 0 -4.253 0.426 6.839 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.091 1.875 8.255 0.00 0.00 H+0 HETATM 119 H UNK 0 0.081 0.563 8.503 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.381 -0.506 11.142 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.853 -1.120 10.482 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.515 -3.481 2.899 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.714 -0.947 1.522 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.320 -2.311 -0.558 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.039 -3.092 0.909 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.287 -3.808 -0.112 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.403 -4.701 1.087 0.00 0.00 H+0 HETATM 128 H UNK 0 -5.013 -4.801 -0.923 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.752 -6.051 -0.789 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.958 -3.588 -2.304 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.183 -4.664 -3.023 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.191 -6.416 -2.200 0.00 0.00 H+0 HETATM 133 H UNK 0 0.747 -4.719 -3.789 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.750 -2.856 -1.935 0.00 0.00 H+0 HETATM 135 H UNK 0 0.892 -2.778 -2.546 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.163 -5.269 -1.072 0.00 0.00 H+0 HETATM 137 H UNK 0 0.748 -3.911 -0.400 0.00 0.00 H+0 HETATM 138 H UNK 0 1.855 -5.794 -2.572 0.00 0.00 H+0 HETATM 139 H UNK 0 2.645 -4.368 -1.718 0.00 0.00 H+0 HETATM 140 H UNK 0 2.226 -5.523 0.425 0.00 0.00 H+0 HETATM 141 H UNK 0 3.087 -6.655 -0.751 0.00 0.00 H+0 HETATM 142 H UNK 0 1.427 -7.902 0.139 0.00 0.00 H+0 HETATM 143 H UNK 0 0.918 -7.423 -1.371 0.00 0.00 H+0 HETATM 144 H UNK 0 0.268 -3.521 -5.607 0.00 0.00 H+0 HETATM 145 H UNK 0 -2.627 -1.000 -6.065 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.192 -3.837 -5.242 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.869 -3.125 -6.834 0.00 0.00 H+0 HETATM 148 H UNK 0 -5.181 -3.473 -6.520 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.289 -2.562 -5.015 0.00 0.00 H+0 HETATM 150 H UNK 0 -4.599 -0.454 -6.447 0.00 0.00 H+0 HETATM 151 H UNK 0 -4.679 -1.626 -7.872 0.00 0.00 H+0 HETATM 152 H UNK 0 -6.817 -0.326 -7.461 0.00 0.00 H+0 HETATM 153 H UNK 0 -6.966 -2.159 -7.207 0.00 0.00 H+0 HETATM 154 H UNK 0 -7.588 -1.736 -5.169 0.00 0.00 H+0 HETATM 155 H UNK 0 -7.404 -0.077 -5.356 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.852 -1.881 -3.587 0.00 0.00 H+0 HETATM 157 H UNK 0 -1.273 0.373 -2.850 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.646 2.533 -4.422 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.672 1.310 -5.230 0.00 0.00 H+0 HETATM 160 H UNK 0 0.378 2.173 -3.928 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.390 3.295 -5.071 0.00 0.00 H+0 HETATM 162 H UNK 0 -0.584 3.362 -2.025 0.00 0.00 H+0 HETATM 163 H UNK 0 -1.435 4.556 -3.183 0.00 0.00 H+0 HETATM 164 H UNK 0 0.802 5.074 -4.104 0.00 0.00 H+0 HETATM 165 H UNK 0 1.501 3.963 -2.806 0.00 0.00 H+0 HETATM 166 H UNK 0 0.943 5.446 -1.202 0.00 0.00 H+0 HETATM 167 H UNK 0 -0.338 6.152 -2.046 0.00 0.00 H+0 HETATM 168 H UNK 0 -2.800 2.833 -2.267 0.00 0.00 H+0 HETATM 169 H UNK 0 -2.748 0.788 1.346 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.339 1.246 1.443 0.00 0.00 H+0 HETATM 171 H UNK 0 -0.346 1.762 -0.264 0.00 0.00 H+0 HETATM 172 H UNK 0 -2.128 3.563 0.389 0.00 0.00 H+0 HETATM 173 H UNK 0 -1.982 2.985 2.047 0.00 0.00 H+0 HETATM 174 H UNK 0 0.536 4.018 0.627 0.00 0.00 H+0 HETATM 175 H UNK 0 0.271 3.521 2.300 0.00 0.00 H+0 HETATM 176 H UNK 0 0.314 5.932 1.999 0.00 0.00 H+0 HETATM 177 H UNK 0 -1.156 5.343 2.824 0.00 0.00 H+0 HETATM 178 H UNK 0 -2.375 6.264 1.204 0.00 0.00 H+0 HETATM 179 H UNK 0 -1.416 5.497 -0.024 0.00 0.00 H+0 HETATM 180 H UNK 0 -0.983 -0.567 -0.743 0.00 0.00 H+0 CONECT 1 2 78 79 80 CONECT 2 1 3 81 82 CONECT 3 2 4 83 84 CONECT 4 3 5 85 86 CONECT 5 4 6 87 88 CONECT 6 5 7 89 90 CONECT 7 6 8 91 92 CONECT 8 7 9 93 94 CONECT 9 8 10 95 96 CONECT 10 9 11 97 98 CONECT 11 10 12 99 100 CONECT 12 11 13 101 102 CONECT 13 12 14 15 103 CONECT 14 13 104 CONECT 15 13 16 105 106 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 107 CONECT 19 18 20 108 109 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 110 CONECT 23 22 24 31 111 CONECT 24 23 25 112 113 CONECT 25 24 26 114 115 CONECT 26 25 27 116 117 CONECT 27 26 28 CONECT 28 27 29 30 CONECT 29 28 118 119 CONECT 30 28 120 121 CONECT 31 23 32 33 CONECT 32 31 CONECT 33 31 34 122 CONECT 34 33 35 76 123 CONECT 35 34 36 124 125 CONECT 36 35 37 126 127 CONECT 37 36 38 128 129 CONECT 38 37 39 130 131 CONECT 39 38 40 132 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 48 133 CONECT 43 42 44 134 135 CONECT 44 43 45 136 137 CONECT 45 44 46 138 139 CONECT 46 45 47 140 141 CONECT 47 46 142 143 CONECT 48 42 49 144 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 57 145 CONECT 52 51 53 146 147 CONECT 53 52 54 148 149 CONECT 54 53 55 150 151 CONECT 55 54 56 152 153 CONECT 56 55 154 155 CONECT 57 51 58 156 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 61 66 157 CONECT 61 60 62 158 159 CONECT 62 61 63 160 161 CONECT 63 62 64 162 163 CONECT 64 63 65 164 165 CONECT 65 64 166 167 CONECT 66 60 67 168 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 75 169 CONECT 70 69 71 170 171 CONECT 71 70 72 172 173 CONECT 72 71 73 174 175 CONECT 73 72 74 176 177 CONECT 74 73 178 179 CONECT 75 69 76 180 CONECT 76 75 77 34 CONECT 77 76 CONECT 78 1 CONECT 79 1 CONECT 80 1 CONECT 81 2 CONECT 82 2 CONECT 83 3 CONECT 84 3 CONECT 85 4 CONECT 86 4 CONECT 87 5 CONECT 88 5 CONECT 89 6 CONECT 90 6 CONECT 91 7 CONECT 92 7 CONECT 93 8 CONECT 94 8 CONECT 95 9 CONECT 96 9 CONECT 97 10 CONECT 98 10 CONECT 99 11 CONECT 100 11 CONECT 101 12 CONECT 102 12 CONECT 103 13 CONECT 104 14 CONECT 105 15 CONECT 106 15 CONECT 107 18 CONECT 108 19 CONECT 109 19 CONECT 110 22 CONECT 111 23 CONECT 112 24 CONECT 113 24 CONECT 114 25 CONECT 115 25 CONECT 116 26 CONECT 117 26 CONECT 118 29 CONECT 119 29 CONECT 120 30 CONECT 121 30 CONECT 122 33 CONECT 123 34 CONECT 124 35 CONECT 125 35 CONECT 126 36 CONECT 127 36 CONECT 128 37 CONECT 129 37 CONECT 130 38 CONECT 131 38 CONECT 132 39 CONECT 133 42 CONECT 134 43 CONECT 135 43 CONECT 136 44 CONECT 137 44 CONECT 138 45 CONECT 139 45 CONECT 140 46 CONECT 141 46 CONECT 142 47 CONECT 143 47 CONECT 144 48 CONECT 145 51 CONECT 146 52 CONECT 147 52 CONECT 148 53 CONECT 149 53 CONECT 150 54 CONECT 151 54 CONECT 152 55 CONECT 153 55 CONECT 154 56 CONECT 155 56 CONECT 156 57 CONECT 157 60 CONECT 158 61 CONECT 159 61 CONECT 160 62 CONECT 161 62 CONECT 162 63 CONECT 163 63 CONECT 164 64 CONECT 165 64 CONECT 166 65 CONECT 167 65 CONECT 168 66 CONECT 169 69 CONECT 170 70 CONECT 171 70 CONECT 172 71 CONECT 173 71 CONECT 174 72 CONECT 175 72 CONECT 176 73 CONECT 177 73 CONECT 178 74 CONECT 179 74 CONECT 180 75 MASTER 0 0 0 0 0 0 0 0 180 0 360 0 END SMILES for NP0009839 (PAX4')[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])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] INCHI for NP0009839 (PAX4')InChI=1S/C53H103N15O9/c1-2-3-4-5-6-7-8-9-10-11-23-38(69)36-45(70)62-37-46(71)63-40(29-22-35-61-53(58)59)48(73)65-44-28-16-21-34-60-47(72)39(24-12-17-30-54)64-49(74)41(25-13-18-31-55)66-50(75)42(26-14-19-32-56)67-51(76)43(68-52(44)77)27-15-20-33-57/h38-44,69H,2-37,54-57H2,1H3,(H,60,72)(H,62,70)(H,63,71)(H,64,74)(H,65,73)(H,66,75)(H,67,76)(H,68,77)(H4,58,59,61)/t38-,39+,40+,41-,42-,43+,44-/m1/s1 3D Structure for NP0009839 (PAX4') | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C53H103N15O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1094.5030 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1093.80632 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3R)-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-hydroxypentadecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3R)-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-hydroxypentadecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCC[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/C53H103N15O9/c1-2-3-4-5-6-7-8-9-10-11-23-38(69)36-45(70)62-37-46(71)63-40(29-22-35-61-53(58)59)48(73)65-44-28-16-21-34-60-47(72)39(24-12-17-30-54)64-49(74)41(25-13-18-31-55)66-50(75)42(26-14-19-32-56)67-51(76)43(68-52(44)77)27-15-20-33-57/h38-44,69H,2-37,54-57H2,1H3,(H,60,72)(H,62,70)(H,63,71)(H,64,74)(H,65,73)(H,66,75)(H,67,76)(H,68,77)(H4,58,59,61)/t38-,39+,40+,41-,42-,43+,44-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZRDROJGEAVQBQZ-LIPBXUNOSA-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 | NPA019811 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78439858 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 53382256 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
