Showing NP-Card for PAX3' (NP0009838)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 19:33:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:04:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0009838 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | PAX3' | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | PAX3' is found in Xenorhabdus and Xenorhabdus nematophila. Based on a literature review very few articles have been published on (3R)-N-({[(1S)-5-amino-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}pentyl]-C-hydroxycarbonimidoyl}methyl)-3-hydroxypentadecanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0009838 (PAX3')
Mrv1652307012120343D
178178 0 0 0 0 999 V2000
16.4998 1.7964 -2.9194 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1153 1.3677 -1.4948 C 0 0 1 0 0 0 0 0 0 0 0 0
14.5972 1.1834 -1.4726 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2438 0.7677 -0.0713 C 0 0 2 0 0 0 0 0 0 0 0 0
12.7319 0.5853 0.0286 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3004 -0.4778 -0.9245 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7769 -0.6956 -0.8160 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0421 0.5397 -1.1546 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5617 0.5393 -1.1291 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8588 0.4094 0.1545 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0769 -0.7937 0.9807 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7065 -2.0404 0.2456 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9647 -3.2710 1.1084 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3616 -3.2776 1.3331 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3162 -3.0398 2.4755 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8554 -2.7920 2.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2043 -3.1964 1.4298 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2824 -2.0707 3.4497 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9649 -1.6535 3.6979 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3171 -0.7742 2.7310 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1502 -0.3465 3.0954 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7565 -0.3244 1.4726 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8373 0.5987 0.7831 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3744 0.9321 -0.5534 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5751 -0.2591 -1.4380 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1316 0.0668 -2.8021 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2308 0.9768 -3.5932 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7906 1.2413 -4.9213 N 0 0 2 0 0 0 0 0 0 0 0 0
1.4847 -0.0868 0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4436 -1.2468 0.2787 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3841 0.6439 1.1117 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0180 0.3048 1.1635 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6620 1.2705 2.1058 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4056 0.6531 3.2500 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2290 1.7142 3.9481 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5810 1.9413 3.3119 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5637 1.5813 1.9129 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1042 2.2796 0.8437 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3239 2.7759 -0.0426 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5712 2.5263 0.5966 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7131 4.0090 0.6204 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0250 4.6313 0.3694 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1600 4.3393 1.2768 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3533 5.1953 0.7845 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.6659 4.7634 -0.5613 N 0 0 1 0 0 0 0 0 0 0 0 0
-7.3648 1.7901 1.5617 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5942 0.4232 1.6472 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0320 0.0502 2.8309 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4794 -0.7234 0.7904 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4536 -1.8072 1.0807 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8766 -1.7724 0.9726 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.8637 -0.9288 1.6091 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.9752 0.5218 1.3408 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.0851 1.0877 2.1413 N 0 0 2 0 0 0 0 0 0 0 0 0
-7.4538 -0.5493 -0.6427 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8240 -1.2542 -1.6474 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5312 -1.7681 -2.5754 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3593 -1.5405 -1.8543 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9981 -0.7295 -3.0890 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2503 0.7421 -2.8786 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9095 1.5248 -4.1290 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1592 3.0072 -3.9258 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5603 3.2450 -3.5942 N 0 0 1 0 0 0 0 0 0 0 0 0
-4.6013 -1.1724 -0.6892 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5752 -1.8028 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8817 -2.0737 1.2545 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2415 -2.2183 -0.3537 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8704 -3.3904 -1.1069 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0594 -4.7831 -0.8502 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2276 -5.6372 -0.8094 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3906 -5.5066 0.0712 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2504 -4.3791 -0.0745 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.4174 -2.2370 0.8994 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0651 -1.1276 1.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7524 -1.3093 2.8501 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0418 2.7997 -3.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6058 1.8626 -2.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1186 1.0120 -3.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6155 0.4113 -1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4099 2.2049 -0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3766 0.3998 -2.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1156 2.1525 -1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5371 1.5189 0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7536 -0.2062 0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2491 1.5721 -0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4277 0.3077 1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7502 -1.4664 -0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4787 -0.2253 -1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5919 -1.5063 -1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6356 -1.1175 0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3873 0.9005 -2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3584 1.3227 -0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2024 -0.2360 -1.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2154 1.5050 -1.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7345 0.5010 -0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0936 1.3346 0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2735 -0.6897 1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0034 -0.8719 1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6220 -1.9934 -0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2567 -2.1377 -0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6544 -4.1699 0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6857 -4.1840 1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5027 -3.9568 3.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8138 -2.2212 3.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9967 -1.7749 4.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9385 -1.1461 4.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2801 -2.5434 3.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6440 -0.5936 1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6912 1.5088 1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3613 1.4389 -0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7134 1.6734 -1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2950 -0.9932 -0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6350 -0.8495 -1.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1337 0.5437 -2.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2743 -0.9033 -3.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2027 0.5573 -3.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1681 1.9481 -3.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0346 1.0241 -5.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5368 0.5023 -5.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5772 1.6583 1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4090 0.3151 0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8427 1.9437 2.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2382 2.0186 1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9207 -0.2761 3.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6232 0.3739 4.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2957 1.4933 5.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6581 2.6642 3.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9527 2.9708 3.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2887 1.2904 3.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0513 0.6455 1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8377 2.1821 -0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3468 4.4419 1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0173 4.4436 -0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9446 5.7654 0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3262 4.3932 -0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4847 3.2708 1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0290 4.5881 2.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2024 5.0506 1.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0270 6.2514 0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6400 4.3593 -0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5095 5.4839 -1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.0810 -2.7460 0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5109 3.4537 -3.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9910 3.5459 -4.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9489 -0.2115 -0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1107 -5.5936 1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7642 -4.1577 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0009838 (PAX3')
RDKit 3D
178178 0 0 0 0 0 0 0 0999 V2000
16.4998 1.7964 -2.9194 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1153 1.3677 -1.4948 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5972 1.1834 -1.4726 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2438 0.7677 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7319 0.5853 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3004 -0.4778 -0.9245 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7769 -0.6956 -0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0421 0.5397 -1.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5617 0.5393 -1.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8588 0.4094 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0769 -0.7937 0.9807 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7065 -2.0404 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9647 -3.2710 1.1084 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3616 -3.2776 1.3331 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3162 -3.0398 2.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8554 -2.7920 2.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2043 -3.1964 1.4298 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2824 -2.0707 3.4497 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9649 -1.6535 3.6979 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3171 -0.7742 2.7310 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1502 -0.3465 3.0954 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7565 -0.3244 1.4726 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8373 0.5987 0.7831 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3744 0.9321 -0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5751 -0.2591 -1.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1316 0.0668 -2.8021 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2308 0.9768 -3.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7906 1.2413 -4.9213 N 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0009838 (PAX3')
Mrv1652307012120343D
178178 0 0 0 0 999 V2000
16.4998 1.7964 -2.9194 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1153 1.3677 -1.4948 C 0 0 1 0 0 0 0 0 0 0 0 0
14.5972 1.1834 -1.4726 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2438 0.7677 -0.0713 C 0 0 2 0 0 0 0 0 0 0 0 0
12.7319 0.5853 0.0286 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3004 -0.4778 -0.9245 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7769 -0.6956 -0.8160 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0421 0.5397 -1.1546 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5617 0.5393 -1.1291 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8588 0.4094 0.1545 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0769 -0.7937 0.9807 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7065 -2.0404 0.2456 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9647 -3.2710 1.1084 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3616 -3.2776 1.3331 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3162 -3.0398 2.4755 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8554 -2.7920 2.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2043 -3.1964 1.4298 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2824 -2.0707 3.4497 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9649 -1.6535 3.6979 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3171 -0.7742 2.7310 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1502 -0.3465 3.0954 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7565 -0.3244 1.4726 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8373 0.5987 0.7831 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3744 0.9321 -0.5534 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5751 -0.2591 -1.4380 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1316 0.0668 -2.8021 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2308 0.9768 -3.5932 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7906 1.2413 -4.9213 N 0 0 2 0 0 0 0 0 0 0 0 0
1.4847 -0.0868 0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4436 -1.2468 0.2787 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4056 0.6531 3.2500 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.0651 -1.1276 1.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
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16.0418 2.7997 -3.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
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14.7536 -0.2062 0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2491 1.5721 -0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4277 0.3077 1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7502 -1.4664 -0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4787 -0.2253 -1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5919 -1.5063 -1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6356 -1.1175 0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3873 0.9005 -2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3584 1.3227 -0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2024 -0.2360 -1.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2154 1.5050 -1.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7345 0.5010 -0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0936 1.3346 0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2735 -0.6897 1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0034 -0.8719 1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6220 -1.9934 -0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2567 -2.1377 -0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6544 -4.1699 0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6857 -4.1840 1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5027 -3.9568 3.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8138 -2.2212 3.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9967 -1.7749 4.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9385 -1.1461 4.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2801 -2.5434 3.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6440 -0.5936 1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6912 1.5088 1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3613 1.4389 -0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7134 1.6734 -1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2950 -0.9932 -0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6350 -0.8495 -1.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1337 0.5437 -2.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2743 -0.9033 -3.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2027 0.5573 -3.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1681 1.9481 -3.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0346 1.0241 -5.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5368 0.5023 -5.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5772 1.6583 1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4090 0.3151 0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8427 1.9437 2.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2382 2.0186 1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9207 -0.2761 3.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6232 0.3739 4.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2957 1.4933 5.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6581 2.6642 3.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9527 2.9708 3.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2887 1.2904 3.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0513 0.6455 1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8377 2.1821 -0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3468 4.4419 1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0173 4.4436 -0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9446 5.7654 0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3262 4.3932 -0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4847 3.2708 1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0290 4.5881 2.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2024 5.0506 1.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0270 6.2514 0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6400 4.3593 -0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5095 5.4839 -1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7702 2.4236 2.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4710 -1.2129 1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0810 -2.7460 0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2075 -2.2081 2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2429 -2.8769 1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2195 -1.8209 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9322 -1.3952 1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7331 -1.0515 2.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1876 0.6995 0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0865 1.0894 1.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7742 1.0154 3.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9167 0.5103 1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0573 0.2761 -0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2429 -2.5976 -2.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6205 -1.1125 -3.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9465 -0.8406 -3.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5023 1.0859 -2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2332 0.9875 -2.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8506 1.3870 -4.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5268 1.1679 -4.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5109 3.4537 -3.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9910 3.5459 -4.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1335 2.4045 -3.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6473 3.2298 -2.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9489 -0.2115 -0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8112 -1.3165 -0.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6984 -3.2663 -1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1393 -3.2478 -2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3477 -5.3641 -1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4100 -5.1034 0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6221 -5.8143 -1.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8859 -6.7536 -0.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0908 -6.4124 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1107 -5.5936 1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7642 -4.1577 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9860 -4.5023 -0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1056 -3.1829 1.1924 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 1 0 0 0 0
23 29 1 0 0 0 0
29 30 2 0 0 0 0
29 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 1 0 0 0 0
38 39 2 0 0 0 0
38 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
44 45 1 0 0 0 0
40 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
47 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
53 54 1 0 0 0 0
49 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
56 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
62 63 1 0 0 0 0
58 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 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
71 72 1 0 0 0 0
67 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
74 32 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
2 79 1 0 0 0 0
2 80 1 0 0 0 0
3 81 1 0 0 0 0
3 82 1 0 0 0 0
4 83 1 0 0 0 0
4 84 1 0 0 0 0
5 85 1 0 0 0 0
5 86 1 0 0 0 0
6 87 1 0 0 0 0
6 88 1 0 0 0 0
7 89 1 0 0 0 0
7 90 1 0 0 0 0
8 91 1 0 0 0 0
8 92 1 0 0 0 0
9 93 1 0 0 0 0
9 94 1 0 0 0 0
10 95 1 0 0 0 0
10 96 1 0 0 0 0
11 97 1 0 0 0 0
11 98 1 0 0 0 0
12 99 1 0 0 0 0
12100 1 0 0 0 0
13101 1 6 0 0 0
14102 1 0 0 0 0
15103 1 0 0 0 0
15104 1 0 0 0 0
18105 1 0 0 0 0
19106 1 0 0 0 0
19107 1 0 0 0 0
22108 1 0 0 0 0
23109 1 1 0 0 0
24110 1 0 0 0 0
24111 1 0 0 0 0
25112 1 0 0 0 0
25113 1 0 0 0 0
26114 1 0 0 0 0
26115 1 0 0 0 0
27116 1 0 0 0 0
27117 1 0 0 0 0
28118 1 0 0 0 0
28119 1 0 0 0 0
31120 1 0 0 0 0
32121 1 6 0 0 0
33122 1 0 0 0 0
33123 1 0 0 0 0
34124 1 0 0 0 0
34125 1 0 0 0 0
35126 1 0 0 0 0
35127 1 0 0 0 0
36128 1 0 0 0 0
36129 1 0 0 0 0
37130 1 0 0 0 0
40131 1 6 0 0 0
41132 1 0 0 0 0
41133 1 0 0 0 0
42134 1 0 0 0 0
42135 1 0 0 0 0
43136 1 0 0 0 0
43137 1 0 0 0 0
44138 1 0 0 0 0
44139 1 0 0 0 0
45140 1 0 0 0 0
45141 1 0 0 0 0
46142 1 0 0 0 0
49143 1 1 0 0 0
50144 1 0 0 0 0
50145 1 0 0 0 0
51146 1 0 0 0 0
51147 1 0 0 0 0
52148 1 0 0 0 0
52149 1 0 0 0 0
53150 1 0 0 0 0
53151 1 0 0 0 0
54152 1 0 0 0 0
54153 1 0 0 0 0
55154 1 0 0 0 0
58155 1 6 0 0 0
59156 1 0 0 0 0
59157 1 0 0 0 0
60158 1 0 0 0 0
60159 1 0 0 0 0
61160 1 0 0 0 0
61161 1 0 0 0 0
62162 1 0 0 0 0
62163 1 0 0 0 0
63164 1 0 0 0 0
63165 1 0 0 0 0
64166 1 0 0 0 0
67167 1 6 0 0 0
68168 1 0 0 0 0
68169 1 0 0 0 0
69170 1 0 0 0 0
69171 1 0 0 0 0
70172 1 0 0 0 0
70173 1 0 0 0 0
71174 1 0 0 0 0
71175 1 0 0 0 0
72176 1 0 0 0 0
72177 1 0 0 0 0
73178 1 0 0 0 0
M END
> <DATABASE_ID>
NP0009838
> <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])([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/C53H103N13O9/c1-2-3-4-5-6-7-8-9-10-11-24-39(67)37-46(68)60-38-47(69)61-41(26-13-19-32-55)49(71)63-45-30-17-23-36-59-48(70)40(25-12-18-31-54)62-50(72)42(27-14-20-33-56)64-51(73)43(28-15-21-34-57)65-52(74)44(66-53(45)75)29-16-22-35-58/h39-45,67H,2-38,54-58H2,1H3,(H,59,70)(H,60,68)(H,61,69)(H,62,72)(H,63,71)(H,64,73)(H,65,74)(H,66,75)/t39-,40+,41+,42-,43-,44+,45-/m1/s1
> <INCHI_KEY>
AHFKCORYUPOJDQ-LYASGPROSA-N
> <FORMULA>
C53H103N13O9
> <MOLECULAR_WEIGHT>
1066.489
> <EXACT_MASS>
1065.800171949
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
178
> <JCHEM_AVERAGE_POLARIZABILITY>
122.6979071819983
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R)-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-hydroxypentadecanamide
> <ALOGPS_LOGP>
0.89
> <JCHEM_LOGP>
-0.4924059906666629
> <ALOGPS_LOGS>
-4.88
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
5
> <JCHEM_PKA>
12.576903240241755
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.006207141741122
> <JCHEM_PKA_STRONGEST_BASIC>
10.882825232364675
> <JCHEM_POLAR_SURFACE_AREA>
383.12999999999994
> <JCHEM_REFRACTIVITY>
291.25930000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.42e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R)-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-hydroxypentadecanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0009838 (PAX3')
RDKit 3D
178178 0 0 0 0 0 0 0 0999 V2000
16.4998 1.7964 -2.9194 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1153 1.3677 -1.4948 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5972 1.1834 -1.4726 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2438 0.7677 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7319 0.5853 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3004 -0.4778 -0.9245 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7769 -0.6956 -0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0421 0.5397 -1.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5617 0.5393 -1.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8588 0.4094 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0769 -0.7937 0.9807 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7065 -2.0404 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9647 -3.2710 1.1084 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3616 -3.2776 1.3331 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3162 -3.0398 2.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8554 -2.7920 2.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2043 -3.1964 1.4298 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2824 -2.0707 3.4497 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9649 -1.6535 3.6979 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3171 -0.7742 2.7310 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1502 -0.3465 3.0954 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7565 -0.3244 1.4726 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8373 0.5987 0.7831 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3744 0.9321 -0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5751 -0.2591 -1.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1316 0.0668 -2.8021 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2308 0.9768 -3.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7906 1.2413 -4.9213 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4847 -0.0868 0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4436 -1.2468 0.2787 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3841 0.6439 1.1117 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0180 0.3048 1.1635 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6620 1.2705 2.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4056 0.6531 3.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2290 1.7142 3.9481 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5810 1.9413 3.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5637 1.5813 1.9129 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1042 2.2796 0.8437 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3239 2.7759 -0.0426 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5712 2.5263 0.5966 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7131 4.0090 0.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0250 4.6313 0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1600 4.3393 1.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3533 5.1953 0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6659 4.7634 -0.5613 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3648 1.7901 1.5617 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5942 0.4232 1.6472 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0320 0.0502 2.8309 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4794 -0.7234 0.7904 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4536 -1.8072 1.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8766 -1.7724 0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8637 -0.9288 1.6091 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9752 0.5218 1.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0851 1.0877 2.1413 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4538 -0.5493 -0.6427 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8240 -1.2542 -1.6474 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5312 -1.7681 -2.5754 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3593 -1.5405 -1.8543 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9981 -0.7295 -3.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2503 0.7421 -2.8786 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9095 1.5248 -4.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1592 3.0072 -3.9258 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5603 3.2450 -3.5942 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6013 -1.1724 -0.6892 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5752 -1.8028 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8817 -2.0737 1.2545 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2415 -2.2183 -0.3537 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8704 -3.3904 -1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0594 -4.7831 -0.8502 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2276 -5.6372 -0.8094 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3906 -5.5066 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2504 -4.3791 -0.0745 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4174 -2.2370 0.8994 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0651 -1.1276 1.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7524 -1.3093 2.8501 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0418 2.7997 -3.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6058 1.8626 -2.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1186 1.0120 -3.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6155 0.4113 -1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4099 2.2049 -0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3766 0.3998 -2.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1156 2.1525 -1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5371 1.5189 0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7536 -0.2062 0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2491 1.5721 -0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4277 0.3077 1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7502 -1.4664 -0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4787 -0.2253 -1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5919 -1.5063 -1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6356 -1.1175 0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0009838 (PAX3')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 16.500 1.796 -2.919 0.00 0.00 C+0 HETATM 2 C UNK 0 16.115 1.368 -1.495 0.00 0.00 C+0 HETATM 3 C UNK 0 14.597 1.183 -1.473 0.00 0.00 C+0 HETATM 4 C UNK 0 14.244 0.768 -0.071 0.00 0.00 C+0 HETATM 5 C UNK 0 12.732 0.585 0.029 0.00 0.00 C+0 HETATM 6 C UNK 0 12.300 -0.478 -0.925 0.00 0.00 C+0 HETATM 7 C UNK 0 10.777 -0.696 -0.816 0.00 0.00 C+0 HETATM 8 C UNK 0 10.042 0.540 -1.155 0.00 0.00 C+0 HETATM 9 C UNK 0 8.562 0.539 -1.129 0.00 0.00 C+0 HETATM 10 C UNK 0 7.859 0.409 0.155 0.00 0.00 C+0 HETATM 11 C UNK 0 8.077 -0.794 0.981 0.00 0.00 C+0 HETATM 12 C UNK 0 7.707 -2.040 0.246 0.00 0.00 C+0 HETATM 13 C UNK 0 7.965 -3.271 1.108 0.00 0.00 C+0 HETATM 14 O UNK 0 9.362 -3.278 1.333 0.00 0.00 O+0 HETATM 15 C UNK 0 7.316 -3.040 2.475 0.00 0.00 C+0 HETATM 16 C UNK 0 5.855 -2.792 2.387 0.00 0.00 C+0 HETATM 17 O UNK 0 5.204 -3.196 1.430 0.00 0.00 O+0 HETATM 18 N UNK 0 5.282 -2.071 3.450 0.00 0.00 N+0 HETATM 19 C UNK 0 3.965 -1.654 3.698 0.00 0.00 C+0 HETATM 20 C UNK 0 3.317 -0.774 2.731 0.00 0.00 C+0 HETATM 21 O UNK 0 2.150 -0.347 3.095 0.00 0.00 O+0 HETATM 22 N UNK 0 3.757 -0.324 1.473 0.00 0.00 N+0 HETATM 23 C UNK 0 2.837 0.599 0.783 0.00 0.00 C+0 HETATM 24 C UNK 0 3.374 0.932 -0.553 0.00 0.00 C+0 HETATM 25 C UNK 0 3.575 -0.259 -1.438 0.00 0.00 C+0 HETATM 26 C UNK 0 4.132 0.067 -2.802 0.00 0.00 C+0 HETATM 27 C UNK 0 3.231 0.977 -3.593 0.00 0.00 C+0 HETATM 28 N UNK 0 3.791 1.241 -4.921 0.00 0.00 N+0 HETATM 29 C UNK 0 1.485 -0.087 0.699 0.00 0.00 C+0 HETATM 30 O UNK 0 1.444 -1.247 0.279 0.00 0.00 O+0 HETATM 31 N UNK 0 0.384 0.644 1.112 0.00 0.00 N+0 HETATM 32 C UNK 0 -1.018 0.305 1.163 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.662 1.270 2.106 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.406 0.653 3.250 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.229 1.714 3.948 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.581 1.941 3.312 0.00 0.00 C+0 HETATM 37 N UNK 0 -4.564 1.581 1.913 0.00 0.00 N+0 HETATM 38 C UNK 0 -5.104 2.280 0.844 0.00 0.00 C+0 HETATM 39 O UNK 0 -4.324 2.776 -0.043 0.00 0.00 O+0 HETATM 40 C UNK 0 -6.571 2.526 0.597 0.00 0.00 C+0 HETATM 41 C UNK 0 -6.713 4.009 0.620 0.00 0.00 C+0 HETATM 42 C UNK 0 -8.025 4.631 0.369 0.00 0.00 C+0 HETATM 43 C UNK 0 -9.160 4.339 1.277 0.00 0.00 C+0 HETATM 44 C UNK 0 -10.353 5.195 0.785 0.00 0.00 C+0 HETATM 45 N UNK 0 -10.666 4.763 -0.561 0.00 0.00 N+0 HETATM 46 N UNK 0 -7.365 1.790 1.562 0.00 0.00 N+0 HETATM 47 C UNK 0 -7.594 0.423 1.647 0.00 0.00 C+0 HETATM 48 O UNK 0 -8.032 0.050 2.831 0.00 0.00 O+0 HETATM 49 C UNK 0 -7.479 -0.723 0.790 0.00 0.00 C+0 HETATM 50 C UNK 0 -8.454 -1.807 1.081 0.00 0.00 C+0 HETATM 51 C UNK 0 -9.877 -1.772 0.973 0.00 0.00 C+0 HETATM 52 C UNK 0 -10.864 -0.929 1.609 0.00 0.00 C+0 HETATM 53 C UNK 0 -10.975 0.522 1.341 0.00 0.00 C+0 HETATM 54 N UNK 0 -12.085 1.088 2.141 0.00 0.00 N+0 HETATM 55 N UNK 0 -7.454 -0.549 -0.643 0.00 0.00 N+0 HETATM 56 C UNK 0 -6.824 -1.254 -1.647 0.00 0.00 C+0 HETATM 57 O UNK 0 -7.531 -1.768 -2.575 0.00 0.00 O+0 HETATM 58 C UNK 0 -5.359 -1.541 -1.854 0.00 0.00 C+0 HETATM 59 C UNK 0 -4.998 -0.730 -3.089 0.00 0.00 C+0 HETATM 60 C UNK 0 -5.250 0.742 -2.879 0.00 0.00 C+0 HETATM 61 C UNK 0 -4.910 1.525 -4.129 0.00 0.00 C+0 HETATM 62 C UNK 0 -5.159 3.007 -3.926 0.00 0.00 C+0 HETATM 63 N UNK 0 -6.560 3.245 -3.594 0.00 0.00 N+0 HETATM 64 N UNK 0 -4.601 -1.172 -0.689 0.00 0.00 N+0 HETATM 65 C UNK 0 -3.575 -1.803 0.006 0.00 0.00 C+0 HETATM 66 O UNK 0 -3.882 -2.074 1.254 0.00 0.00 O+0 HETATM 67 C UNK 0 -2.241 -2.218 -0.354 0.00 0.00 C+0 HETATM 68 C UNK 0 -1.870 -3.390 -1.107 0.00 0.00 C+0 HETATM 69 C UNK 0 -2.059 -4.783 -0.850 0.00 0.00 C+0 HETATM 70 C UNK 0 -3.228 -5.637 -0.809 0.00 0.00 C+0 HETATM 71 C UNK 0 -4.391 -5.507 0.071 0.00 0.00 C+0 HETATM 72 N UNK 0 -5.250 -4.379 -0.075 0.00 0.00 N+0 HETATM 73 N UNK 0 -1.417 -2.237 0.899 0.00 0.00 N+0 HETATM 74 C UNK 0 -1.065 -1.128 1.650 0.00 0.00 C+0 HETATM 75 O UNK 0 -0.752 -1.309 2.850 0.00 0.00 O+0 HETATM 76 H UNK 0 16.042 2.800 -3.114 0.00 0.00 H+0 HETATM 77 H UNK 0 17.606 1.863 -2.924 0.00 0.00 H+0 HETATM 78 H UNK 0 16.119 1.012 -3.603 0.00 0.00 H+0 HETATM 79 H UNK 0 16.616 0.411 -1.264 0.00 0.00 H+0 HETATM 80 H UNK 0 16.410 2.205 -0.838 0.00 0.00 H+0 HETATM 81 H UNK 0 14.377 0.400 -2.215 0.00 0.00 H+0 HETATM 82 H UNK 0 14.116 2.152 -1.682 0.00 0.00 H+0 HETATM 83 H UNK 0 14.537 1.519 0.677 0.00 0.00 H+0 HETATM 84 H UNK 0 14.754 -0.206 0.201 0.00 0.00 H+0 HETATM 85 H UNK 0 12.249 1.572 -0.208 0.00 0.00 H+0 HETATM 86 H UNK 0 12.428 0.308 1.053 0.00 0.00 H+0 HETATM 87 H UNK 0 12.750 -1.466 -0.673 0.00 0.00 H+0 HETATM 88 H UNK 0 12.479 -0.225 -1.981 0.00 0.00 H+0 HETATM 89 H UNK 0 10.592 -1.506 -1.592 0.00 0.00 H+0 HETATM 90 H UNK 0 10.636 -1.117 0.175 0.00 0.00 H+0 HETATM 91 H UNK 0 10.387 0.901 -2.179 0.00 0.00 H+0 HETATM 92 H UNK 0 10.358 1.323 -0.389 0.00 0.00 H+0 HETATM 93 H UNK 0 8.202 -0.236 -1.883 0.00 0.00 H+0 HETATM 94 H UNK 0 8.215 1.505 -1.664 0.00 0.00 H+0 HETATM 95 H UNK 0 6.734 0.501 -0.060 0.00 0.00 H+0 HETATM 96 H UNK 0 8.094 1.335 0.813 0.00 0.00 H+0 HETATM 97 H UNK 0 7.274 -0.690 1.841 0.00 0.00 H+0 HETATM 98 H UNK 0 9.003 -0.872 1.511 0.00 0.00 H+0 HETATM 99 H UNK 0 6.622 -1.993 -0.028 0.00 0.00 H+0 HETATM 100 H UNK 0 8.257 -2.138 -0.692 0.00 0.00 H+0 HETATM 101 H UNK 0 7.654 -4.170 0.649 0.00 0.00 H+0 HETATM 102 H UNK 0 9.686 -4.184 1.123 0.00 0.00 H+0 HETATM 103 H UNK 0 7.503 -3.957 3.078 0.00 0.00 H+0 HETATM 104 H UNK 0 7.814 -2.221 3.027 0.00 0.00 H+0 HETATM 105 H UNK 0 5.997 -1.775 4.240 0.00 0.00 H+0 HETATM 106 H UNK 0 3.938 -1.146 4.724 0.00 0.00 H+0 HETATM 107 H UNK 0 3.280 -2.543 3.902 0.00 0.00 H+0 HETATM 108 H UNK 0 4.644 -0.594 1.040 0.00 0.00 H+0 HETATM 109 H UNK 0 2.691 1.509 1.408 0.00 0.00 H+0 HETATM 110 H UNK 0 4.361 1.439 -0.430 0.00 0.00 H+0 HETATM 111 H UNK 0 2.713 1.673 -1.102 0.00 0.00 H+0 HETATM 112 H UNK 0 4.295 -0.993 -0.983 0.00 0.00 H+0 HETATM 113 H UNK 0 2.635 -0.850 -1.608 0.00 0.00 H+0 HETATM 114 H UNK 0 5.134 0.544 -2.718 0.00 0.00 H+0 HETATM 115 H UNK 0 4.274 -0.903 -3.369 0.00 0.00 H+0 HETATM 116 H UNK 0 2.203 0.557 -3.684 0.00 0.00 H+0 HETATM 117 H UNK 0 3.168 1.948 -3.084 0.00 0.00 H+0 HETATM 118 H UNK 0 3.035 1.024 -5.639 0.00 0.00 H+0 HETATM 119 H UNK 0 4.537 0.502 -5.104 0.00 0.00 H+0 HETATM 120 H UNK 0 0.577 1.658 1.454 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.409 0.315 0.127 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.843 1.944 2.586 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.238 2.019 1.533 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.921 -0.276 3.051 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.623 0.374 4.043 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.296 1.493 5.038 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.658 2.664 3.882 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.953 2.971 3.482 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.289 1.290 3.862 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.051 0.646 1.695 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.838 2.182 -0.407 0.00 0.00 H+0 HETATM 132 H UNK 0 -6.347 4.442 1.604 0.00 0.00 H+0 HETATM 133 H UNK 0 -6.017 4.444 -0.183 0.00 0.00 H+0 HETATM 134 H UNK 0 -7.945 5.765 0.329 0.00 0.00 H+0 HETATM 135 H UNK 0 -8.326 4.393 -0.713 0.00 0.00 H+0 HETATM 136 H UNK 0 -9.485 3.271 1.207 0.00 0.00 H+0 HETATM 137 H UNK 0 -9.029 4.588 2.338 0.00 0.00 H+0 HETATM 138 H UNK 0 -11.202 5.051 1.455 0.00 0.00 H+0 HETATM 139 H UNK 0 -10.027 6.251 0.826 0.00 0.00 H+0 HETATM 140 H UNK 0 -11.640 4.359 -0.572 0.00 0.00 H+0 HETATM 141 H UNK 0 -10.509 5.484 -1.283 0.00 0.00 H+0 HETATM 142 H UNK 0 -7.770 2.424 2.305 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.471 -1.213 1.107 0.00 0.00 H+0 HETATM 144 H UNK 0 -8.081 -2.746 0.494 0.00 0.00 H+0 HETATM 145 H UNK 0 -8.207 -2.208 2.166 0.00 0.00 H+0 HETATM 146 H UNK 0 -10.243 -2.877 1.239 0.00 0.00 H+0 HETATM 147 H UNK 0 -10.220 -1.821 -0.152 0.00 0.00 H+0 HETATM 148 H UNK 0 -11.932 -1.395 1.495 0.00 0.00 H+0 HETATM 149 H UNK 0 -10.733 -1.052 2.742 0.00 0.00 H+0 HETATM 150 H UNK 0 -11.188 0.700 0.249 0.00 0.00 H+0 HETATM 151 H UNK 0 -10.086 1.089 1.564 0.00 0.00 H+0 HETATM 152 H UNK 0 -11.774 1.015 3.132 0.00 0.00 H+0 HETATM 153 H UNK 0 -12.917 0.510 1.914 0.00 0.00 H+0 HETATM 154 H UNK 0 -8.057 0.276 -0.966 0.00 0.00 H+0 HETATM 155 H UNK 0 -5.243 -2.598 -2.156 0.00 0.00 H+0 HETATM 156 H UNK 0 -5.620 -1.113 -3.933 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.946 -0.841 -3.386 0.00 0.00 H+0 HETATM 158 H UNK 0 -4.502 1.086 -2.110 0.00 0.00 H+0 HETATM 159 H UNK 0 -6.233 0.988 -2.478 0.00 0.00 H+0 HETATM 160 H UNK 0 -3.851 1.387 -4.417 0.00 0.00 H+0 HETATM 161 H UNK 0 -5.527 1.168 -4.992 0.00 0.00 H+0 HETATM 162 H UNK 0 -4.511 3.454 -3.159 0.00 0.00 H+0 HETATM 163 H UNK 0 -4.991 3.546 -4.881 0.00 0.00 H+0 HETATM 164 H UNK 0 -7.133 2.405 -3.914 0.00 0.00 H+0 HETATM 165 H UNK 0 -6.647 3.230 -2.548 0.00 0.00 H+0 HETATM 166 H UNK 0 -4.949 -0.212 -0.315 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.811 -1.317 -0.954 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.698 -3.266 -1.260 0.00 0.00 H+0 HETATM 169 H UNK 0 -2.139 -3.248 -2.241 0.00 0.00 H+0 HETATM 170 H UNK 0 -1.348 -5.364 -1.622 0.00 0.00 H+0 HETATM 171 H UNK 0 -1.410 -5.103 0.095 0.00 0.00 H+0 HETATM 172 H UNK 0 -3.622 -5.814 -1.916 0.00 0.00 H+0 HETATM 173 H UNK 0 -2.886 -6.754 -0.642 0.00 0.00 H+0 HETATM 174 H UNK 0 -5.091 -6.412 -0.036 0.00 0.00 H+0 HETATM 175 H UNK 0 -4.111 -5.594 1.170 0.00 0.00 H+0 HETATM 176 H UNK 0 -5.764 -4.158 0.800 0.00 0.00 H+0 HETATM 177 H UNK 0 -5.986 -4.502 -0.827 0.00 0.00 H+0 HETATM 178 H UNK 0 -1.106 -3.183 1.192 0.00 0.00 H+0 CONECT 1 2 76 77 78 CONECT 2 1 3 79 80 CONECT 3 2 4 81 82 CONECT 4 3 5 83 84 CONECT 5 4 6 85 86 CONECT 6 5 7 87 88 CONECT 7 6 8 89 90 CONECT 8 7 9 91 92 CONECT 9 8 10 93 94 CONECT 10 9 11 95 96 CONECT 11 10 12 97 98 CONECT 12 11 13 99 100 CONECT 13 12 14 15 101 CONECT 14 13 102 CONECT 15 13 16 103 104 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 105 CONECT 19 18 20 106 107 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 108 CONECT 23 22 24 29 109 CONECT 24 23 25 110 111 CONECT 25 24 26 112 113 CONECT 26 25 27 114 115 CONECT 27 26 28 116 117 CONECT 28 27 118 119 CONECT 29 23 30 31 CONECT 30 29 CONECT 31 29 32 120 CONECT 32 31 33 74 121 CONECT 33 32 34 122 123 CONECT 34 33 35 124 125 CONECT 35 34 36 126 127 CONECT 36 35 37 128 129 CONECT 37 36 38 130 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 46 131 CONECT 41 40 42 132 133 CONECT 42 41 43 134 135 CONECT 43 42 44 136 137 CONECT 44 43 45 138 139 CONECT 45 44 140 141 CONECT 46 40 47 142 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 55 143 CONECT 50 49 51 144 145 CONECT 51 50 52 146 147 CONECT 52 51 53 148 149 CONECT 53 52 54 150 151 CONECT 54 53 152 153 CONECT 55 49 56 154 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 59 64 155 CONECT 59 58 60 156 157 CONECT 60 59 61 158 159 CONECT 61 60 62 160 161 CONECT 62 61 63 162 163 CONECT 63 62 164 165 CONECT 64 58 65 166 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 73 167 CONECT 68 67 69 168 169 CONECT 69 68 70 170 171 CONECT 70 69 71 172 173 CONECT 71 70 72 174 175 CONECT 72 71 176 177 CONECT 73 67 74 178 CONECT 74 73 75 32 CONECT 75 74 CONECT 76 1 CONECT 77 1 CONECT 78 1 CONECT 79 2 CONECT 80 2 CONECT 81 3 CONECT 82 3 CONECT 83 4 CONECT 84 4 CONECT 85 5 CONECT 86 5 CONECT 87 6 CONECT 88 6 CONECT 89 7 CONECT 90 7 CONECT 91 8 CONECT 92 8 CONECT 93 9 CONECT 94 9 CONECT 95 10 CONECT 96 10 CONECT 97 11 CONECT 98 11 CONECT 99 12 CONECT 100 12 CONECT 101 13 CONECT 102 14 CONECT 103 15 CONECT 104 15 CONECT 105 18 CONECT 106 19 CONECT 107 19 CONECT 108 22 CONECT 109 23 CONECT 110 24 CONECT 111 24 CONECT 112 25 CONECT 113 25 CONECT 114 26 CONECT 115 26 CONECT 116 27 CONECT 117 27 CONECT 118 28 CONECT 119 28 CONECT 120 31 CONECT 121 32 CONECT 122 33 CONECT 123 33 CONECT 124 34 CONECT 125 34 CONECT 126 35 CONECT 127 35 CONECT 128 36 CONECT 129 36 CONECT 130 37 CONECT 131 40 CONECT 132 41 CONECT 133 41 CONECT 134 42 CONECT 135 42 CONECT 136 43 CONECT 137 43 CONECT 138 44 CONECT 139 44 CONECT 140 45 CONECT 141 45 CONECT 142 46 CONECT 143 49 CONECT 144 50 CONECT 145 50 CONECT 146 51 CONECT 147 51 CONECT 148 52 CONECT 149 52 CONECT 150 53 CONECT 151 53 CONECT 152 54 CONECT 153 54 CONECT 154 55 CONECT 155 58 CONECT 156 59 CONECT 157 59 CONECT 158 60 CONECT 159 60 CONECT 160 61 CONECT 161 61 CONECT 162 62 CONECT 163 62 CONECT 164 63 CONECT 165 63 CONECT 166 64 CONECT 167 67 CONECT 168 68 CONECT 169 68 CONECT 170 69 CONECT 171 69 CONECT 172 70 CONECT 173 70 CONECT 174 71 CONECT 175 71 CONECT 176 72 CONECT 177 72 CONECT 178 73 MASTER 0 0 0 0 0 0 0 0 178 0 356 0 END SMILES for NP0009838 (PAX3')[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])([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 NP0009838 (PAX3')InChI=1S/C53H103N13O9/c1-2-3-4-5-6-7-8-9-10-11-24-39(67)37-46(68)60-38-47(69)61-41(26-13-19-32-55)49(71)63-45-30-17-23-36-59-48(70)40(25-12-18-31-54)62-50(72)42(27-14-20-33-56)64-51(73)43(28-15-21-34-57)65-52(74)44(66-53(45)75)29-16-22-35-58/h39-45,67H,2-38,54-58H2,1H3,(H,59,70)(H,60,68)(H,61,69)(H,62,72)(H,63,71)(H,64,73)(H,65,74)(H,66,75)/t39-,40+,41+,42-,43-,44+,45-/m1/s1 3D Structure for NP0009838 (PAX3') | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C53H103N13O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1066.4890 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1065.80017 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3R)-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-hydroxypentadecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3R)-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-hydroxypentadecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCC[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/C53H103N13O9/c1-2-3-4-5-6-7-8-9-10-11-24-39(67)37-46(68)60-38-47(69)61-41(26-13-19-32-55)49(71)63-45-30-17-23-36-59-48(70)40(25-12-18-31-54)62-50(72)42(27-14-20-33-56)64-51(73)43(28-15-21-34-57)65-52(74)44(66-53(45)75)29-16-22-35-58/h39-45,67H,2-38,54-58H2,1H3,(H,59,70)(H,60,68)(H,61,69)(H,62,72)(H,63,71)(H,64,73)(H,65,74)(H,66,75)/t39-,40+,41+,42-,43-,44+,45-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AHFKCORYUPOJDQ-LYASGPROSA-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 | NPA009586 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78439714 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 53382111 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
