Showing NP-Card for PAX5 (NP0009840)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 19:33:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:04:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0009840 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | PAX5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | PAX5 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. PAX5 is found in Xenorhabdus and Xenorhabdus nematophila. PAX5 was first documented in 2021 (PMID: 34591292). Based on a literature review a small amount of articles have been published on PAX5 (PMID: 34584885) (PMID: 34570823) (PMID: 34560683). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0009840 (PAX5)
Mrv1652307012120343D
173173 0 0 0 0 999 V2000
14.4627 -2.6832 -1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.6471 4.7043 0.6178 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6078 4.0999 1.3652 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2426 3.6607 1.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4190 3.6464 0.4787 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0009840 (PAX5)
RDKit 3D
173173 0 0 0 0 0 0 0 0999 V2000
14.4627 -2.6832 -1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2616 -3.2547 -1.9011 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.3172 1.4363 -2.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.4515 2.8519 -1.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3463 3.8131 -1.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5807 3.6579 0.3423 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6471 4.7043 0.6178 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6078 4.0999 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2426 3.6607 1.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4190 3.6464 0.4787 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.3956 2.7681 2.9164 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9155 1.7101 1.9955 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6917 1.2803 1.1113 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5862 1.1956 2.1097 N 0 0 0 0 0 0 0 0 0 0 0 0
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3.5746 -1.1692 1.6605 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2292 -2.3102 0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0
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9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
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19 21 1 0
21 22 1 0
22 23 1 0
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17100 1 0
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30115 1 0
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70169 1 0
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71171 1 0
71172 1 0
72173 1 0
M END
3D SDF for NP0009840 (PAX5)
Mrv1652307012120343D
173173 0 0 0 0 999 V2000
14.4627 -2.6832 -1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2616 -3.2547 -1.9011 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9786 -2.9852 -1.2248 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5518 -1.5636 -1.1593 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4312 -0.5946 -0.4672 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7103 0.7801 -0.4794 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4977 1.1671 -1.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3172 1.4363 -2.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0235 1.4196 -1.6806 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4515 2.8519 -1.7899 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3463 3.8131 -1.0985 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5807 3.6579 0.3423 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6471 4.7043 0.6178 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6078 4.0999 1.3652 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2426 3.6607 1.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4190 3.6464 0.4787 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7415 3.1885 2.7186 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3956 2.7681 2.9164 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9155 1.7101 1.9955 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6917 1.2803 1.1113 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5862 1.1956 2.1097 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1769 0.1914 1.1138 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5746 -1.1692 1.6605 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2292 -2.3102 0.7844 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7150 -3.6232 1.4096 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1928 -3.6374 1.6227 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9735 -3.4690 0.4238 N 0 0 2 0 0 0 0 0 0 0 0 0
1.7754 0.3357 0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0478 1.0899 1.4555 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1888 -0.3338 -0.3291 N 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4545 -3.0097 0.2250 C 0 0 2 0 0 0 0 0 0 0 0 0
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-7.0610 -1.5422 -0.8063 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4695 -1.4133 -2.0248 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4790 -0.5192 0.1739 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5645 -0.9836 1.1218 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7951 -1.3721 0.3439 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.8995 -1.8331 1.2377 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.1169 -2.2141 0.4397 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.8109 3.4638 0.0013 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8981 3.7480 0.9541 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2930 3.5170 0.5200 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.5929 5.6028 0.5347 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3772 5.4632 1.3665 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3319 4.2600 2.1596 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.1089 1.9443 -1.8272 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3267 0.7530 -1.8098 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3376 0.4450 -2.8283 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2780 -2.3608 -0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
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14.9049 -1.8702 -1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4053 -4.3863 -1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2195 -2.9621 -3.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.5241 -1.4760 -0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.6241 -0.8618 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3833 -0.3801 -1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7813 0.6111 0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3693 1.5143 0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3849 1.2223 -2.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2806 1.7138 -3.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2937 0.7547 -2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0139 1.1312 -0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4095 2.8762 -1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5662 3.1062 -2.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3559 3.7471 -1.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9794 4.8462 -1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0941 2.7744 0.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8268 4.5275 1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5727 5.2585 1.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1199 3.9063 2.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4273 3.1682 3.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3215 2.3523 3.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6862 3.6366 2.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9335 1.4909 2.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8176 0.3522 0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0357 -1.3095 2.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6534 -1.1685 1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5402 -2.2705 -0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0969 -2.4491 0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2324 -3.8053 2.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4515 -4.4432 0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4338 -4.6698 2.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5222 -2.9625 2.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8090 -2.4712 0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6478 -4.1222 -0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6782 -0.9698 -0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7633 0.2697 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0329 -2.0225 -1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7015 -1.4456 -1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3348 -3.1119 0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0382 -1.7500 1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3311 -4.0461 0.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7624 -3.1341 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9398 -1.7302 1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1301 -1.6250 0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7672 -3.9950 2.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5251 -3.9093 0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1118 -5.8490 0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9261 -4.8701 -0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3074 -6.2590 -1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4747 -4.4418 -2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6648 -4.5454 -0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3611 -6.2823 -0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9744 -5.8417 -2.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7630 -4.8434 -3.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9626 -7.5454 -2.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0430 -7.3824 -3.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3482 -2.7820 -1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0067 0.2997 -0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8321 -0.0614 1.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2329 -1.7248 1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5215 -2.2494 -0.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1475 -0.5056 -0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2256 -1.0851 1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5823 -2.7489 1.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9533 -2.5441 1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9187 -3.0545 -0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0205 -0.8691 -1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8532 -0.2779 0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2164 -0.4660 1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7938 1.8346 -0.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8125 4.1017 -0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8451 3.6874 0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7297 3.1896 1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8018 4.8306 1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9471 3.8369 1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5605 2.4530 0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2848 3.9897 -1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8481 3.9817 -0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7438 6.1027 0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1623 6.1989 -1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2478 1.3523 -2.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3922 1.1569 -0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9650 2.8804 0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6201 3.1211 0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1569 4.6013 -1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8614 4.8217 -0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4699 5.6288 1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5561 6.6435 0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5778 5.5146 0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3603 6.3128 2.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4518 4.2287 2.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2348 4.0204 2.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7914 2.7221 -2.4605 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
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 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 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
22 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 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 2 0 0 0 0
37 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 1 0 0 0 0
39 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
48 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
57 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
66 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
73 31 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
2 78 1 0 0 0 0
2 79 1 0 0 0 0
3 80 1 0 0 0 0
3 81 1 0 0 0 0
4 82 1 0 0 0 0
4 83 1 0 0 0 0
5 84 1 0 0 0 0
5 85 1 0 0 0 0
6 86 1 0 0 0 0
6 87 1 0 0 0 0
7 88 1 0 0 0 0
8 89 1 0 0 0 0
9 90 1 0 0 0 0
9 91 1 0 0 0 0
10 92 1 0 0 0 0
10 93 1 0 0 0 0
11 94 1 0 0 0 0
11 95 1 0 0 0 0
12 96 1 6 0 0 0
13 97 1 0 0 0 0
14 98 1 0 0 0 0
14 99 1 0 0 0 0
17100 1 0 0 0 0
18101 1 0 0 0 0
18102 1 0 0 0 0
21103 1 0 0 0 0
22104 1 6 0 0 0
23105 1 0 0 0 0
23106 1 0 0 0 0
24107 1 0 0 0 0
24108 1 0 0 0 0
25109 1 0 0 0 0
25110 1 0 0 0 0
26111 1 0 0 0 0
26112 1 0 0 0 0
27113 1 0 0 0 0
27114 1 0 0 0 0
30115 1 0 0 0 0
31116 1 1 0 0 0
32117 1 0 0 0 0
32118 1 0 0 0 0
33119 1 0 0 0 0
33120 1 0 0 0 0
34121 1 0 0 0 0
34122 1 0 0 0 0
35123 1 0 0 0 0
35124 1 0 0 0 0
36125 1 0 0 0 0
39126 1 1 0 0 0
40127 1 0 0 0 0
40128 1 0 0 0 0
41129 1 0 0 0 0
41130 1 0 0 0 0
42131 1 0 0 0 0
42132 1 0 0 0 0
43133 1 0 0 0 0
43134 1 0 0 0 0
44135 1 0 0 0 0
44136 1 0 0 0 0
45137 1 0 0 0 0
48138 1 6 0 0 0
49139 1 0 0 0 0
49140 1 0 0 0 0
50141 1 0 0 0 0
50142 1 0 0 0 0
51143 1 0 0 0 0
51144 1 0 0 0 0
52145 1 0 0 0 0
52146 1 0 0 0 0
53147 1 0 0 0 0
53148 1 0 0 0 0
54149 1 0 0 0 0
57150 1 6 0 0 0
58151 1 0 0 0 0
58152 1 0 0 0 0
59153 1 0 0 0 0
59154 1 0 0 0 0
60155 1 0 0 0 0
60156 1 0 0 0 0
61157 1 0 0 0 0
61158 1 0 0 0 0
62159 1 0 0 0 0
62160 1 0 0 0 0
63161 1 0 0 0 0
66162 1 1 0 0 0
67163 1 0 0 0 0
67164 1 0 0 0 0
68165 1 0 0 0 0
68166 1 0 0 0 0
69167 1 0 0 0 0
69168 1 0 0 0 0
70169 1 0 0 0 0
70170 1 0 0 0 0
71171 1 0 0 0 0
71172 1 0 0 0 0
72173 1 0 0 0 0
M END
> <DATABASE_ID>
NP0009840
> <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])C([H])([H])N([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/C52H99N13O9/c1-2-3-4-5-6-7-8-9-10-23-38(66)36-45(67)59-37-46(68)60-40(25-12-18-31-54)48(70)62-44-29-16-22-35-58-47(69)39(24-11-17-30-53)61-49(71)41(26-13-19-32-55)63-50(72)42(27-14-20-33-56)64-51(73)43(65-52(44)74)28-15-21-34-57/h7-8,38-44,66H,2-6,9-37,53-57H2,1H3,(H,58,69)(H,59,67)(H,60,68)(H,61,71)(H,62,70)(H,63,72)(H,64,73)(H,65,74)/b8-7-/t38-,39+,40+,41-,42-,43+,44-/m1/s1
> <INCHI_KEY>
DZFFFNBFSIGFMU-FFAWSATFSA-N
> <FORMULA>
C52H99N13O9
> <MOLECULAR_WEIGHT>
1050.446
> <EXACT_MASS>
1049.76887182
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
173
> <JCHEM_AVERAGE_POLARIZABILITY>
119.55097228463883
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R,7Z)-N-({[(1S)-5-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}pentyl]carbamoyl}methyl)-3-hydroxytetradec-7-enamide
> <ALOGPS_LOGP>
0.64
> <JCHEM_LOGP>
-1.2988963123333306
> <ALOGPS_LOGS>
-4.84
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
5
> <JCHEM_PKA>
12.581163084730338
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.011185580972398
> <JCHEM_PKA_STRONGEST_BASIC>
10.883072822683596
> <JCHEM_POLAR_SURFACE_AREA>
383.12999999999994
> <JCHEM_REFRACTIVITY>
287.77490000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
36
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.53e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R,7Z)-N-({[(1S)-5-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}pentyl]carbamoyl}methyl)-3-hydroxytetradec-7-enamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0009840 (PAX5)
RDKit 3D
173173 0 0 0 0 0 0 0 0999 V2000
14.4627 -2.6832 -1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2616 -3.2547 -1.9011 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9786 -2.9852 -1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5518 -1.5636 -1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4312 -0.5946 -0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7103 0.7801 -0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4977 1.1671 -1.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3172 1.4363 -2.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0235 1.4196 -1.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4515 2.8519 -1.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3463 3.8131 -1.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5807 3.6579 0.3423 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6471 4.7043 0.6178 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6078 4.0999 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2426 3.6607 1.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4190 3.6464 0.4787 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7415 3.1885 2.7186 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3956 2.7681 2.9164 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9155 1.7101 1.9955 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6917 1.2803 1.1113 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5862 1.1956 2.1097 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1769 0.1914 1.1138 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5746 -1.1692 1.6605 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2292 -2.3102 0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7150 -3.6232 1.4096 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1928 -3.6374 1.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9735 -3.4690 0.4238 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7754 0.3357 0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0478 1.0899 1.4555 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1888 -0.3338 -0.3291 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2446 -0.1659 -0.6376 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8192 -1.5139 -0.9699 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1351 -2.3193 0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4545 -3.0097 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5184 -2.3524 1.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2992 -3.3346 1.7605 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7009 -3.5276 1.6790 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3696 -3.5372 2.7419 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4591 -3.7242 0.4048 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0083 -5.0392 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7182 -5.2935 -1.5556 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1908 -5.4198 -1.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8800 -5.6709 -2.6499 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3405 -6.8848 -3.2199 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2506 -2.6620 -0.5514 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0610 -1.5422 -0.8063 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4695 -1.4133 -2.0248 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4790 -0.5192 0.1739 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5645 -0.9836 1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7951 -1.3721 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8995 -1.8331 1.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1169 -2.2141 0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6259 -1.1083 -0.3429 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3855 0.0138 0.9387 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5308 1.0785 0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4944 1.2142 1.3017 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7304 2.0389 -0.5009 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8109 3.4638 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8981 3.7480 0.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2930 3.5170 0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7628 4.2767 -0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7316 5.6971 -0.5684 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8238 1.9038 -1.6180 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5318 2.3667 -1.8007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3264 3.1329 -2.8327 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3110 2.1336 -1.0072 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0183 3.1640 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8540 4.5660 -0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5929 5.6028 0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3772 5.4632 1.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3319 4.2600 2.1596 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1089 1.9443 -1.8272 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3267 0.7530 -1.8098 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3376 0.4450 -2.8283 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2780 -2.3608 -0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2979 -3.4642 -1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9049 -1.8702 -1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4053 -4.3863 -1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2195 -2.9621 -3.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0153 -3.3567 -0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1235 -3.5467 -1.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5241 -1.4760 -0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3876 -1.1798 -2.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6241 -0.8618 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3833 -0.3801 -1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7813 0.6111 0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3693 1.5143 0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3849 1.2223 -2.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2806 1.7138 -3.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2937 0.7547 -2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0139 1.1312 -0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4095 2.8762 -1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5662 3.1062 -2.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3559 3.7471 -1.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9794 4.8462 -1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0941 2.7744 0.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8268 4.5275 1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5727 5.2585 1.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1199 3.9063 2.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4273 3.1682 3.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3215 2.3523 3.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6862 3.6366 2.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9335 1.4909 2.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8176 0.3522 0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0357 -1.3095 2.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6534 -1.1685 1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5402 -2.2705 -0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0969 -2.4491 0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2324 -3.8053 2.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4515 -4.4432 0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0009840 (PAX5)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 14.463 -2.683 -1.246 0.00 0.00 C+0 HETATM 2 C UNK 0 13.262 -3.255 -1.901 0.00 0.00 C+0 HETATM 3 C UNK 0 11.979 -2.985 -1.225 0.00 0.00 C+0 HETATM 4 C UNK 0 11.552 -1.564 -1.159 0.00 0.00 C+0 HETATM 5 C UNK 0 12.431 -0.595 -0.467 0.00 0.00 C+0 HETATM 6 C UNK 0 11.710 0.780 -0.479 0.00 0.00 C+0 HETATM 7 C UNK 0 11.498 1.167 -1.879 0.00 0.00 C+0 HETATM 8 C UNK 0 10.317 1.436 -2.368 0.00 0.00 C+0 HETATM 9 C UNK 0 9.024 1.420 -1.681 0.00 0.00 C+0 HETATM 10 C UNK 0 8.451 2.852 -1.790 0.00 0.00 C+0 HETATM 11 C UNK 0 9.346 3.813 -1.099 0.00 0.00 C+0 HETATM 12 C UNK 0 9.581 3.658 0.342 0.00 0.00 C+0 HETATM 13 O UNK 0 10.647 4.704 0.618 0.00 0.00 O+0 HETATM 14 C UNK 0 8.608 4.100 1.365 0.00 0.00 C+0 HETATM 15 C UNK 0 7.243 3.661 1.442 0.00 0.00 C+0 HETATM 16 O UNK 0 6.419 3.646 0.479 0.00 0.00 O+0 HETATM 17 N UNK 0 6.742 3.188 2.719 0.00 0.00 N+0 HETATM 18 C UNK 0 5.396 2.768 2.916 0.00 0.00 C+0 HETATM 19 C UNK 0 4.915 1.710 1.996 0.00 0.00 C+0 HETATM 20 O UNK 0 5.692 1.280 1.111 0.00 0.00 O+0 HETATM 21 N UNK 0 3.586 1.196 2.110 0.00 0.00 N+0 HETATM 22 C UNK 0 3.177 0.191 1.114 0.00 0.00 C+0 HETATM 23 C UNK 0 3.575 -1.169 1.661 0.00 0.00 C+0 HETATM 24 C UNK 0 3.229 -2.310 0.784 0.00 0.00 C+0 HETATM 25 C UNK 0 3.715 -3.623 1.410 0.00 0.00 C+0 HETATM 26 C UNK 0 5.193 -3.637 1.623 0.00 0.00 C+0 HETATM 27 N UNK 0 5.973 -3.469 0.424 0.00 0.00 N+0 HETATM 28 C UNK 0 1.775 0.336 0.764 0.00 0.00 C+0 HETATM 29 O UNK 0 1.048 1.090 1.456 0.00 0.00 O+0 HETATM 30 N UNK 0 1.189 -0.334 -0.329 0.00 0.00 N+0 HETATM 31 C UNK 0 -0.245 -0.166 -0.638 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.819 -1.514 -0.970 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.135 -2.319 0.259 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.454 -3.010 0.225 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.518 -2.352 1.072 0.00 0.00 C+0 HETATM 36 N UNK 0 -4.299 -3.335 1.761 0.00 0.00 N+0 HETATM 37 C UNK 0 -5.701 -3.528 1.679 0.00 0.00 C+0 HETATM 38 O UNK 0 -6.370 -3.537 2.742 0.00 0.00 O+0 HETATM 39 C UNK 0 -6.459 -3.724 0.405 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.008 -5.039 -0.267 0.00 0.00 C+0 HETATM 41 C UNK 0 -6.718 -5.293 -1.556 0.00 0.00 C+0 HETATM 42 C UNK 0 -8.191 -5.420 -1.321 0.00 0.00 C+0 HETATM 43 C UNK 0 -8.880 -5.671 -2.650 0.00 0.00 C+0 HETATM 44 N UNK 0 -8.341 -6.885 -3.220 0.00 0.00 N+0 HETATM 45 N UNK 0 -6.251 -2.662 -0.551 0.00 0.00 N+0 HETATM 46 C UNK 0 -7.061 -1.542 -0.806 0.00 0.00 C+0 HETATM 47 O UNK 0 -7.470 -1.413 -2.025 0.00 0.00 O+0 HETATM 48 C UNK 0 -7.479 -0.519 0.174 0.00 0.00 C+0 HETATM 49 C UNK 0 -8.565 -0.984 1.122 0.00 0.00 C+0 HETATM 50 C UNK 0 -9.795 -1.372 0.344 0.00 0.00 C+0 HETATM 51 C UNK 0 -10.899 -1.833 1.238 0.00 0.00 C+0 HETATM 52 C UNK 0 -12.117 -2.214 0.440 0.00 0.00 C+0 HETATM 53 N UNK 0 -12.626 -1.108 -0.343 0.00 0.00 N+0 HETATM 54 N UNK 0 -6.386 0.014 0.939 0.00 0.00 N+0 HETATM 55 C UNK 0 -5.531 1.079 0.595 0.00 0.00 C+0 HETATM 56 O UNK 0 -4.494 1.214 1.302 0.00 0.00 O+0 HETATM 57 C UNK 0 -5.730 2.039 -0.501 0.00 0.00 C+0 HETATM 58 C UNK 0 -5.811 3.464 0.001 0.00 0.00 C+0 HETATM 59 C UNK 0 -6.898 3.748 0.954 0.00 0.00 C+0 HETATM 60 C UNK 0 -8.293 3.517 0.520 0.00 0.00 C+0 HETATM 61 C UNK 0 -8.763 4.277 -0.666 0.00 0.00 C+0 HETATM 62 N UNK 0 -8.732 5.697 -0.568 0.00 0.00 N+0 HETATM 63 N UNK 0 -4.824 1.904 -1.618 0.00 0.00 N+0 HETATM 64 C UNK 0 -3.532 2.367 -1.801 0.00 0.00 C+0 HETATM 65 O UNK 0 -3.326 3.133 -2.833 0.00 0.00 O+0 HETATM 66 C UNK 0 -2.311 2.134 -1.007 0.00 0.00 C+0 HETATM 67 C UNK 0 -2.018 3.164 0.044 0.00 0.00 C+0 HETATM 68 C UNK 0 -1.854 4.566 -0.495 0.00 0.00 C+0 HETATM 69 C UNK 0 -1.593 5.603 0.535 0.00 0.00 C+0 HETATM 70 C UNK 0 -0.377 5.463 1.367 0.00 0.00 C+0 HETATM 71 N UNK 0 -0.332 4.260 2.160 0.00 0.00 N+0 HETATM 72 N UNK 0 -1.109 1.944 -1.827 0.00 0.00 N+0 HETATM 73 C UNK 0 -0.327 0.753 -1.810 0.00 0.00 C+0 HETATM 74 O UNK 0 0.338 0.445 -2.828 0.00 0.00 O+0 HETATM 75 H UNK 0 14.278 -2.361 -0.205 0.00 0.00 H+0 HETATM 76 H UNK 0 15.298 -3.464 -1.222 0.00 0.00 H+0 HETATM 77 H UNK 0 14.905 -1.870 -1.854 0.00 0.00 H+0 HETATM 78 H UNK 0 13.405 -4.386 -1.957 0.00 0.00 H+0 HETATM 79 H UNK 0 13.220 -2.962 -3.004 0.00 0.00 H+0 HETATM 80 H UNK 0 12.015 -3.357 -0.153 0.00 0.00 H+0 HETATM 81 H UNK 0 11.123 -3.547 -1.727 0.00 0.00 H+0 HETATM 82 H UNK 0 10.524 -1.476 -0.683 0.00 0.00 H+0 HETATM 83 H UNK 0 11.388 -1.180 -2.223 0.00 0.00 H+0 HETATM 84 H UNK 0 12.624 -0.862 0.591 0.00 0.00 H+0 HETATM 85 H UNK 0 13.383 -0.380 -1.029 0.00 0.00 H+0 HETATM 86 H UNK 0 10.781 0.611 0.091 0.00 0.00 H+0 HETATM 87 H UNK 0 12.369 1.514 0.033 0.00 0.00 H+0 HETATM 88 H UNK 0 12.385 1.222 -2.527 0.00 0.00 H+0 HETATM 89 H UNK 0 10.281 1.714 -3.440 0.00 0.00 H+0 HETATM 90 H UNK 0 8.294 0.755 -2.219 0.00 0.00 H+0 HETATM 91 H UNK 0 9.014 1.131 -0.637 0.00 0.00 H+0 HETATM 92 H UNK 0 7.410 2.876 -1.619 0.00 0.00 H+0 HETATM 93 H UNK 0 8.566 3.106 -2.911 0.00 0.00 H+0 HETATM 94 H UNK 0 10.356 3.747 -1.621 0.00 0.00 H+0 HETATM 95 H UNK 0 8.979 4.846 -1.377 0.00 0.00 H+0 HETATM 96 H UNK 0 10.094 2.774 0.696 0.00 0.00 H+0 HETATM 97 H UNK 0 10.827 4.527 1.562 0.00 0.00 H+0 HETATM 98 H UNK 0 8.573 5.258 1.397 0.00 0.00 H+0 HETATM 99 H UNK 0 9.120 3.906 2.386 0.00 0.00 H+0 HETATM 100 H UNK 0 7.427 3.168 3.503 0.00 0.00 H+0 HETATM 101 H UNK 0 5.322 2.352 3.969 0.00 0.00 H+0 HETATM 102 H UNK 0 4.686 3.637 2.937 0.00 0.00 H+0 HETATM 103 H UNK 0 2.934 1.491 2.837 0.00 0.00 H+0 HETATM 104 H UNK 0 3.818 0.352 0.230 0.00 0.00 H+0 HETATM 105 H UNK 0 3.036 -1.310 2.630 0.00 0.00 H+0 HETATM 106 H UNK 0 4.653 -1.169 1.914 0.00 0.00 H+0 HETATM 107 H UNK 0 3.540 -2.271 -0.254 0.00 0.00 H+0 HETATM 108 H UNK 0 2.097 -2.449 0.781 0.00 0.00 H+0 HETATM 109 H UNK 0 3.232 -3.805 2.391 0.00 0.00 H+0 HETATM 110 H UNK 0 3.451 -4.443 0.681 0.00 0.00 H+0 HETATM 111 H UNK 0 5.434 -4.670 2.017 0.00 0.00 H+0 HETATM 112 H UNK 0 5.522 -2.962 2.445 0.00 0.00 H+0 HETATM 113 H UNK 0 5.809 -2.471 0.103 0.00 0.00 H+0 HETATM 114 H UNK 0 5.648 -4.122 -0.307 0.00 0.00 H+0 HETATM 115 H UNK 0 1.678 -0.970 -0.991 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.763 0.270 0.245 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.033 -2.022 -1.605 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.702 -1.446 -1.675 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.335 -3.112 0.327 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.038 -1.750 1.192 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.331 -4.046 0.630 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.762 -3.134 -0.831 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.940 -1.730 1.828 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.130 -1.625 0.538 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.767 -3.995 2.407 0.00 0.00 H+0 HETATM 126 H UNK 0 -7.525 -3.909 0.658 0.00 0.00 H+0 HETATM 127 H UNK 0 -6.112 -5.849 0.460 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.926 -4.870 -0.472 0.00 0.00 H+0 HETATM 129 H UNK 0 -6.307 -6.259 -1.952 0.00 0.00 H+0 HETATM 130 H UNK 0 -6.475 -4.442 -2.230 0.00 0.00 H+0 HETATM 131 H UNK 0 -8.665 -4.545 -0.843 0.00 0.00 H+0 HETATM 132 H UNK 0 -8.361 -6.282 -0.620 0.00 0.00 H+0 HETATM 133 H UNK 0 -9.974 -5.842 -2.436 0.00 0.00 H+0 HETATM 134 H UNK 0 -8.763 -4.843 -3.347 0.00 0.00 H+0 HETATM 135 H UNK 0 -7.963 -7.545 -2.507 0.00 0.00 H+0 HETATM 136 H UNK 0 -9.043 -7.382 -3.826 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.348 -2.782 -1.131 0.00 0.00 H+0 HETATM 138 H UNK 0 -8.007 0.300 -0.407 0.00 0.00 H+0 HETATM 139 H UNK 0 -8.832 -0.061 1.712 0.00 0.00 H+0 HETATM 140 H UNK 0 -8.233 -1.725 1.849 0.00 0.00 H+0 HETATM 141 H UNK 0 -9.521 -2.249 -0.295 0.00 0.00 H+0 HETATM 142 H UNK 0 -10.148 -0.506 -0.232 0.00 0.00 H+0 HETATM 143 H UNK 0 -11.226 -1.085 1.981 0.00 0.00 H+0 HETATM 144 H UNK 0 -10.582 -2.749 1.812 0.00 0.00 H+0 HETATM 145 H UNK 0 -12.953 -2.544 1.092 0.00 0.00 H+0 HETATM 146 H UNK 0 -11.919 -3.054 -0.271 0.00 0.00 H+0 HETATM 147 H UNK 0 -12.021 -0.869 -1.146 0.00 0.00 H+0 HETATM 148 H UNK 0 -12.853 -0.278 0.252 0.00 0.00 H+0 HETATM 149 H UNK 0 -6.216 -0.466 1.873 0.00 0.00 H+0 HETATM 150 H UNK 0 -6.794 1.835 -0.851 0.00 0.00 H+0 HETATM 151 H UNK 0 -5.813 4.102 -0.907 0.00 0.00 H+0 HETATM 152 H UNK 0 -4.845 3.687 0.506 0.00 0.00 H+0 HETATM 153 H UNK 0 -6.730 3.190 1.900 0.00 0.00 H+0 HETATM 154 H UNK 0 -6.802 4.831 1.249 0.00 0.00 H+0 HETATM 155 H UNK 0 -8.947 3.837 1.387 0.00 0.00 H+0 HETATM 156 H UNK 0 -8.560 2.453 0.379 0.00 0.00 H+0 HETATM 157 H UNK 0 -8.285 3.990 -1.622 0.00 0.00 H+0 HETATM 158 H UNK 0 -9.848 3.982 -0.812 0.00 0.00 H+0 HETATM 159 H UNK 0 -8.744 6.103 0.370 0.00 0.00 H+0 HETATM 160 H UNK 0 -8.162 6.199 -1.266 0.00 0.00 H+0 HETATM 161 H UNK 0 -5.248 1.352 -2.447 0.00 0.00 H+0 HETATM 162 H UNK 0 -2.392 1.157 -0.433 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.965 2.880 0.404 0.00 0.00 H+0 HETATM 164 H UNK 0 -2.620 3.121 0.938 0.00 0.00 H+0 HETATM 165 H UNK 0 -1.157 4.601 -1.357 0.00 0.00 H+0 HETATM 166 H UNK 0 -2.861 4.822 -0.954 0.00 0.00 H+0 HETATM 167 H UNK 0 -2.470 5.629 1.227 0.00 0.00 H+0 HETATM 168 H UNK 0 -1.556 6.644 0.091 0.00 0.00 H+0 HETATM 169 H UNK 0 0.578 5.515 0.798 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.360 6.313 2.092 0.00 0.00 H+0 HETATM 171 H UNK 0 0.452 4.229 2.826 0.00 0.00 H+0 HETATM 172 H UNK 0 -1.235 4.020 2.622 0.00 0.00 H+0 HETATM 173 H UNK 0 -0.791 2.722 -2.461 0.00 0.00 H+0 CONECT 1 2 75 76 77 CONECT 2 1 3 78 79 CONECT 3 2 4 80 81 CONECT 4 3 5 82 83 CONECT 5 4 6 84 85 CONECT 6 5 7 86 87 CONECT 7 6 8 88 CONECT 8 7 9 89 CONECT 9 8 10 90 91 CONECT 10 9 11 92 93 CONECT 11 10 12 94 95 CONECT 12 11 13 14 96 CONECT 13 12 97 CONECT 14 12 15 98 99 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 100 CONECT 18 17 19 101 102 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 103 CONECT 22 21 23 28 104 CONECT 23 22 24 105 106 CONECT 24 23 25 107 108 CONECT 25 24 26 109 110 CONECT 26 25 27 111 112 CONECT 27 26 113 114 CONECT 28 22 29 30 CONECT 29 28 CONECT 30 28 31 115 CONECT 31 30 32 73 116 CONECT 32 31 33 117 118 CONECT 33 32 34 119 120 CONECT 34 33 35 121 122 CONECT 35 34 36 123 124 CONECT 36 35 37 125 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 45 126 CONECT 40 39 41 127 128 CONECT 41 40 42 129 130 CONECT 42 41 43 131 132 CONECT 43 42 44 133 134 CONECT 44 43 135 136 CONECT 45 39 46 137 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 54 138 CONECT 49 48 50 139 140 CONECT 50 49 51 141 142 CONECT 51 50 52 143 144 CONECT 52 51 53 145 146 CONECT 53 52 147 148 CONECT 54 48 55 149 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 63 150 CONECT 58 57 59 151 152 CONECT 59 58 60 153 154 CONECT 60 59 61 155 156 CONECT 61 60 62 157 158 CONECT 62 61 159 160 CONECT 63 57 64 161 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 72 162 CONECT 67 66 68 163 164 CONECT 68 67 69 165 166 CONECT 69 68 70 167 168 CONECT 70 69 71 169 170 CONECT 71 70 171 172 CONECT 72 66 73 173 CONECT 73 72 74 31 CONECT 74 73 CONECT 75 1 CONECT 76 1 CONECT 77 1 CONECT 78 2 CONECT 79 2 CONECT 80 3 CONECT 81 3 CONECT 82 4 CONECT 83 4 CONECT 84 5 CONECT 85 5 CONECT 86 6 CONECT 87 6 CONECT 88 7 CONECT 89 8 CONECT 90 9 CONECT 91 9 CONECT 92 10 CONECT 93 10 CONECT 94 11 CONECT 95 11 CONECT 96 12 CONECT 97 13 CONECT 98 14 CONECT 99 14 CONECT 100 17 CONECT 101 18 CONECT 102 18 CONECT 103 21 CONECT 104 22 CONECT 105 23 CONECT 106 23 CONECT 107 24 CONECT 108 24 CONECT 109 25 CONECT 110 25 CONECT 111 26 CONECT 112 26 CONECT 113 27 CONECT 114 27 CONECT 115 30 CONECT 116 31 CONECT 117 32 CONECT 118 32 CONECT 119 33 CONECT 120 33 CONECT 121 34 CONECT 122 34 CONECT 123 35 CONECT 124 35 CONECT 125 36 CONECT 126 39 CONECT 127 40 CONECT 128 40 CONECT 129 41 CONECT 130 41 CONECT 131 42 CONECT 132 42 CONECT 133 43 CONECT 134 43 CONECT 135 44 CONECT 136 44 CONECT 137 45 CONECT 138 48 CONECT 139 49 CONECT 140 49 CONECT 141 50 CONECT 142 50 CONECT 143 51 CONECT 144 51 CONECT 145 52 CONECT 146 52 CONECT 147 53 CONECT 148 53 CONECT 149 54 CONECT 150 57 CONECT 151 58 CONECT 152 58 CONECT 153 59 CONECT 154 59 CONECT 155 60 CONECT 156 60 CONECT 157 61 CONECT 158 61 CONECT 159 62 CONECT 160 62 CONECT 161 63 CONECT 162 66 CONECT 163 67 CONECT 164 67 CONECT 165 68 CONECT 166 68 CONECT 167 69 CONECT 168 69 CONECT 169 70 CONECT 170 70 CONECT 171 71 CONECT 172 71 CONECT 173 72 MASTER 0 0 0 0 0 0 0 0 173 0 346 0 END SMILES for NP0009840 (PAX5)[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])C([H])([H])N([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 NP0009840 (PAX5)InChI=1S/C52H99N13O9/c1-2-3-4-5-6-7-8-9-10-23-38(66)36-45(67)59-37-46(68)60-40(25-12-18-31-54)48(70)62-44-29-16-22-35-58-47(69)39(24-11-17-30-53)61-49(71)41(26-13-19-32-55)63-50(72)42(27-14-20-33-56)64-51(73)43(65-52(44)74)28-15-21-34-57/h7-8,38-44,66H,2-6,9-37,53-57H2,1H3,(H,58,69)(H,59,67)(H,60,68)(H,61,71)(H,62,70)(H,63,72)(H,64,73)(H,65,74)/b8-7-/t38-,39+,40+,41-,42-,43+,44-/m1/s1 3D Structure for NP0009840 (PAX5) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C52H99N13O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1050.4460 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1049.76887 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3R,7Z)-N-({[(1S)-5-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}pentyl]carbamoyl}methyl)-3-hydroxytetradec-7-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3R,7Z)-N-({[(1S)-5-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}pentyl]carbamoyl}methyl)-3-hydroxytetradec-7-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCC\C=C/CCC[C@@H](O)CC(=O)NCC(=O)N[C@@H](CCCCN)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/C52H99N13O9/c1-2-3-4-5-6-7-8-9-10-23-38(66)36-45(67)59-37-46(68)60-40(25-12-18-31-54)48(70)62-44-29-16-22-35-58-47(69)39(24-11-17-30-53)61-49(71)41(26-13-19-32-55)63-50(72)42(27-14-20-33-56)64-51(73)43(65-52(44)74)28-15-21-34-57/h7-8,38-44,66H,2-6,9-37,53-57H2,1H3,(H,58,69)(H,59,67)(H,60,68)(H,61,71)(H,62,70)(H,63,72)(H,64,73)(H,65,74)/b8-7-/t38-,39+,40+,41-,42-,43+,44-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DZFFFNBFSIGFMU-FFAWSATFSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | NPA005549 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78439643 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | PAX5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 53382041 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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