Showing NP-Card for Plw-alpha (NP0003628)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:49:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:46:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003628 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Plw-alpha | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Plw-alpha is found in Lactobacillus. Based on a literature review very few articles have been published on 4-({1-[(1-{[1-({1-[(5-amino-1-{[2-carboxy-1-({1-[(1-oxo-3-phenylpropan-2-yl)-C-hydroxycarbonimidoyl]-2-phenylethyl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}pentyl)-C-hydroxycarbonimidoyl]-4-carbamimidamidobutyl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-3-(C-hydroxycarbonimidoyl)propyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)-4-({2-[(6-amino-2-{[2-({2-[(6-amino-2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxyhexylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-1,3-dihydroxypropyl]amino}-1-hydroxyhexylidene)amino]-1-hydroxy-3-methylpentylidene}amino)butanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003628 (Plw-alpha)
Mrv1652307012117103D
262263 0 0 0 0 999 V2000
2.4081 -0.3336 2.7115 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9993 0.6867 1.5984 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0879 0.8313 0.6172 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3280 1.3005 1.4396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9424 2.0310 -0.3654 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7919 1.9899 -1.1804 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.1836 2.9998 -3.2272 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4851 2.8446 -4.0013 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9976 4.1282 -4.5913 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2991 3.7670 -5.3133 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0003628 (Plw-alpha)
RDKit 3D
262263 0 0 0 0 0 0 0 0999 V2000
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6.9608 -4.5215 1.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6240 -2.4601 1.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4112 -1.6499 0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3408 -1.8858 -1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9725 -2.7718 4.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1831 -2.2559 5.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8421 -2.8442 6.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5191 -4.0079 6.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4978 -3.8700 7.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4593 -3.2310 9.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5374 -1.4776 11.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6301 -0.4293 10.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6649 -1.0738 8.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4595 -0.3473 6.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3095 1.7115 7.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5931 3.5090 5.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1073 1.3048 8.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3014 1.6892 6.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1155 3.8908 5.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0075 6.2860 6.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0162 7.1438 8.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1187 5.5784 9.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1997 3.1497 9.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
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1127 1 0
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124260 1 0
125261 1 0
126262 1 0
M END
3D SDF for NP0003628 (Plw-alpha)
Mrv1652307012117103D
262263 0 0 0 0 999 V2000
2.4081 -0.3336 2.7115 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9993 0.6867 1.5984 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0879 0.8313 0.6172 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3280 1.3005 1.4396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9424 2.0310 -0.3654 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7919 1.9899 -1.1804 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8680 1.1409 -1.7501 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8637 -0.0940 -1.5322 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1890 1.6495 -2.6728 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1836 2.9998 -3.2272 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4851 2.8446 -4.0013 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9976 4.1282 -4.5913 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2991 3.7670 -5.3133 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2103 3.2254 -4.3276 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.5086 1.4137 -2.5560 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1405 0.1637 -2.7266 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6359 -0.4877 -3.8951 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6301 0.3703 -3.0427 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3801 0.9731 -1.8822 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7244 1.0531 -2.2769 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7464 1.1838 -4.2354 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5179 0.8710 -5.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5326 1.8050 -6.5692 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0809 1.0504 -7.7142 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5363 -0.1715 -8.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5501 -0.6041 -7.3656 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9093 -1.0452 -9.1970 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2342 -1.0437 -9.7922 C 0 0 1 0 0 0 0 0 0 0 0 0
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-9.2026 -1.1451 -7.3942 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7012 -0.4102 -6.2687 N 0 0 2 0 0 0 0 0 0 0 0 0
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-1.0320 -7.0387 -9.5693 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.6761 -7.5361 -10.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3061 3.0435 -6.3320 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7868 2.7115 -6.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8686 3.8599 -5.1421 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7723 5.1055 -5.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9083 3.1997 0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7990 3.3221 1.1503 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8521 4.1922 0.7139 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4420 5.2445 1.7322 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4216 6.2755 1.7513 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3336 7.4276 2.6793 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1880 8.2844 2.4718 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3970 8.2066 1.5327 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9557 9.2992 3.4306 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0324 5.5169 1.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8612 5.7369 0.0416 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9986 5.4796 2.1788 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4087 5.6637 2.0430 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0299 6.0926 3.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1477 4.6125 1.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7494 4.3056 0.1432 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2649 3.9653 1.8288 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1302 2.9889 1.2892 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5786 3.2316 1.4854 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0608 3.3509 2.8858 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5476 3.6168 2.8175 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2250 4.1226 3.9575 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1712 3.3887 1.7662 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6617 1.6269 1.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5593 1.4429 0.5816 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3565 0.4455 1.5557 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9910 -0.8824 1.3285 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1589 -1.8386 1.4917 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7597 -1.4524 1.9388 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2137 -3.4590 2.1082 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6455 -4.8004 2.7513 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6297 -5.4602 3.2803 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2580 -6.7896 3.8757 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2856 -7.6337 2.8370 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7395 -8.9719 3.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0112 -9.9099 2.5694 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9389 -9.3009 3.6872 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6759 -4.0003 0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0314 -4.4544 0.0255 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0466 -3.9124 1.0665 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1749 -4.2582 0.2561 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3855 -3.3432 -0.9313 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2189 -3.3264 -1.8926 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9143 -4.6686 -2.4726 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7376 -4.5360 -3.4248 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4080 -5.8251 -4.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
4.4080 -4.2094 1.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3774 -4.8652 2.1683 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5615 -3.4666 0.7441 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6918 -3.4550 1.6810 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8191 -2.6837 1.1269 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3368 -3.2130 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7772 -4.2322 -0.6496 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3981 -2.6609 -0.8508 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2027 -2.8715 2.9623 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9681 -2.5799 3.0285 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9611 -2.6106 4.1246 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2834 -2.0972 5.2854 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7501 -2.9308 6.4588 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1277 -2.5342 7.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9733 -3.1107 8.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3724 -2.7518 9.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -1.7698 10.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1769 -1.1732 9.6936 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7547 -1.5548 8.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5285 -0.6689 5.6281 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6409 -0.1599 5.5882 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3952 0.1338 6.0162 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3924 1.5025 6.4030 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5833 2.4503 5.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7215 2.0716 4.1155 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1805 1.8929 7.1630 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1689 3.3223 7.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5567 4.2437 6.6584 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5114 5.5860 6.9501 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0750 6.0611 8.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6755 5.1949 8.9675 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7216 3.8204 8.6707 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6533 -1.2936 2.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5301 -0.4008 3.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2143 0.1181 3.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0844 0.1773 1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6622 1.5406 2.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2759 -0.0492 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9956 1.7874 0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9254 2.1305 2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7623 0.4840 1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8569 1.9800 -0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5467 3.0701 -1.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0896 0.9376 -3.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2675 3.8183 -2.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6080 3.3453 -3.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2960 2.3427 -3.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2059 2.1723 -4.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2327 4.8884 -3.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2379 4.5447 -5.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0471 2.9436 -6.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6869 4.6040 -5.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1495 2.1885 -4.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2126 3.4509 -4.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1759 2.2198 -2.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3795 0.2464 -1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2682 0.3505 -1.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1811 2.0776 -4.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4710 1.9674 -6.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.0553 -2.1920 -7.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9367 0.0812 -5.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2187 -1.0732 -5.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8997 -2.9284 -8.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0955 -5.0053 -10.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6842 -5.0140 -8.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3286 -5.5563 -7.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8519 -4.0766 -9.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2995 -3.7078 -7.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3747 -6.0832 -7.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1454 -5.6084 -8.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9046 -7.1390 -11.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4869 -7.1900 -9.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7535 -8.6612 -10.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3001 3.7261 -7.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3114 3.6854 -5.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9139 2.2307 -5.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2368 2.1500 -6.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8381 4.2256 -5.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1105 3.3057 -4.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8760 5.6028 -6.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2324 5.8257 -4.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7114 4.8794 -4.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7755 4.3179 0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3135 4.6317 2.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4830 5.8462 1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5638 6.6603 0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2544 8.1018 2.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4275 7.0945 3.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9929 9.4935 3.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3291 5.2674 3.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4619 6.5278 1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5709 7.0747 3.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1445 6.1681 3.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7251 5.3877 4.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4990 4.2787 2.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0429 3.3557 0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1713 2.5143 0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8106 4.2333 0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6110 4.2504 3.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8555 2.4870 3.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5418 5.1088 3.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4115 3.5128 4.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2395 0.6524 2.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7164 -0.9283 0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7122 -1.5916 2.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8584 -2.8820 1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8860 -1.6602 0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9949 -3.3398 0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4032 -2.9295 2.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4006 -4.6710 3.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9986 -5.4089 1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1751 -4.7933 3.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3182 -5.6962 2.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1392 -7.2655 4.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5054 -6.5888 4.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3566 -7.2769 1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2673 -10.9196 2.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9221 -9.6022 4.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8232 -9.2368 3.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3633 -3.4988 2.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0085 -5.2981 -0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2986 -3.6482 -1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4869 -2.3271 -0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5942 -2.6956 -2.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3821 -2.7616 -1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7678 -5.4754 -1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7959 -4.9263 -3.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1697 -4.1359 -2.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9718 -3.7871 -4.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0926 -6.0854 -4.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5891 -5.8018 -4.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6007 -2.9439 -0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9608 -4.5215 1.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6240 -2.4601 1.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4112 -1.6499 0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3408 -1.8858 -1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9725 -2.7718 4.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1831 -2.2559 5.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8421 -2.8442 6.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5191 -4.0079 6.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4978 -3.8700 7.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4593 -3.2310 9.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5374 -1.4776 11.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6301 -0.4293 10.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6649 -1.0738 8.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4595 -0.3473 6.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3095 1.7115 7.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5931 3.5090 5.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1073 1.3048 8.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3014 1.6892 6.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1155 3.8908 5.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0075 6.2860 6.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0162 7.1438 8.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1187 5.5784 9.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1997 3.1497 9.3589 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
3 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
7 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
9 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
18 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
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29 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
28 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
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39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
24 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
5 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 2 0 0 0 0
53 55 1 0 0 0 0
50 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
59 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 2 0 0 0 0
64 70 1 0 0 0 0
70 71 2 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 2 0 0 0 0
75 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 2 0 0 0 0
83 85 1 0 0 0 0
78 86 1 0 0 0 0
86 87 2 0 0 0 0
86 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
89 95 1 0 0 0 0
95 96 2 0 0 0 0
95 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
100101 2 0 0 0 0
100102 1 0 0 0 0
98103 1 0 0 0 0
103104 2 0 0 0 0
103105 1 0 0 0 0
105106 1 0 0 0 0
106107 1 0 0 0 0
107108 1 0 0 0 0
108109 2 0 0 0 0
109110 1 0 0 0 0
110111 2 0 0 0 0
111112 1 0 0 0 0
112113 2 0 0 0 0
106114 1 0 0 0 0
114115 2 0 0 0 0
114116 1 0 0 0 0
116117 1 0 0 0 0
117118 1 0 0 0 0
118119 2 0 0 0 0
117120 1 0 0 0 0
120121 1 0 0 0 0
121122 2 0 0 0 0
122123 1 0 0 0 0
123124 2 0 0 0 0
124125 1 0 0 0 0
125126 2 0 0 0 0
113108 1 0 0 0 0
126121 1 0 0 0 0
1127 1 0 0 0 0
1128 1 0 0 0 0
1129 1 0 0 0 0
2130 1 0 0 0 0
2131 1 0 0 0 0
3132 1 6 0 0 0
4133 1 0 0 0 0
4134 1 0 0 0 0
4135 1 0 0 0 0
5136 1 6 0 0 0
6137 1 0 0 0 0
9138 1 6 0 0 0
10139 1 0 0 0 0
10140 1 0 0 0 0
11141 1 0 0 0 0
11142 1 0 0 0 0
12143 1 0 0 0 0
12144 1 0 0 0 0
13145 1 0 0 0 0
13146 1 0 0 0 0
14147 1 0 0 0 0
14148 1 0 0 0 0
15149 1 0 0 0 0
16150 1 1 0 0 0
17151 1 0 0 0 0
18152 1 6 0 0 0
19153 1 0 0 0 0
19154 1 0 0 0 0
20155 1 0 0 0 0
21156 1 0 0 0 0
24157 1 6 0 0 0
25158 1 0 0 0 0
28159 1 6 0 0 0
29160 1 0 0 0 0
29161 1 0 0 0 0
30162 1 0 0 0 0
30163 1 0 0 0 0
31164 1 0 0 0 0
31165 1 0 0 0 0
32166 1 0 0 0 0
32167 1 0 0 0 0
33168 1 0 0 0 0
33169 1 0 0 0 0
34170 1 0 0 0 0
37171 1 6 0 0 0
38172 1 0 0 0 0
38173 1 0 0 0 0
39174 1 0 0 0 0
39175 1 0 0 0 0
40176 1 0 0 0 0
40177 1 0 0 0 0
42178 1 0 0 0 0
42179 1 0 0 0 0
42180 1 0 0 0 0
43181 1 6 0 0 0
44182 1 0 0 0 0
44183 1 0 0 0 0
44184 1 0 0 0 0
45185 1 0 0 0 0
45186 1 0 0 0 0
46187 1 0 0 0 0
46188 1 0 0 0 0
46189 1 0 0 0 0
49190 1 0 0 0 0
50191 1 1 0 0 0
51192 1 0 0 0 0
51193 1 0 0 0 0
52194 1 0 0 0 0
52195 1 0 0 0 0
55196 1 0 0 0 0
58197 1 0 0 0 0
59198 1 6 0 0 0
60199 1 0 0 0 0
60200 1 0 0 0 0
60201 1 0 0 0 0
63202 1 0 0 0 0
64203 1 6 0 0 0
65204 1 0 0 0 0
65205 1 0 0 0 0
66206 1 0 0 0 0
66207 1 0 0 0 0
68208 1 0 0 0 0
68209 1 0 0 0 0
72210 1 0 0 0 0
73211 1 6 0 0 0
74212 1 0 0 0 0
74213 1 0 0 0 0
74214 1 0 0 0 0
77215 1 0 0 0 0
78216 1 1 0 0 0
79217 1 0 0 0 0
79218 1 0 0 0 0
80219 1 0 0 0 0
80220 1 0 0 0 0
81221 1 0 0 0 0
81222 1 0 0 0 0
82223 1 0 0 0 0
84224 1 0 0 0 0
85225 1 0 0 0 0
85226 1 0 0 0 0
88227 1 0 0 0 0
89228 1 6 0 0 0
90229 1 0 0 0 0
90230 1 0 0 0 0
91231 1 0 0 0 0
91232 1 0 0 0 0
92233 1 0 0 0 0
92234 1 0 0 0 0
93235 1 0 0 0 0
93236 1 0 0 0 0
94237 1 0 0 0 0
94238 1 0 0 0 0
97239 1 0 0 0 0
98240 1 1 0 0 0
99241 1 0 0 0 0
99242 1 0 0 0 0
102243 1 0 0 0 0
105244 1 0 0 0 0
106245 1 6 0 0 0
107246 1 0 0 0 0
107247 1 0 0 0 0
109248 1 0 0 0 0
110249 1 0 0 0 0
111250 1 0 0 0 0
112251 1 0 0 0 0
113252 1 0 0 0 0
116253 1 0 0 0 0
117254 1 1 0 0 0
118255 1 0 0 0 0
120256 1 0 0 0 0
120257 1 0 0 0 0
122258 1 0 0 0 0
123259 1 0 0 0 0
124260 1 0 0 0 0
125261 1 0 0 0 0
126262 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003628
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])[C@]([H])(O[H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[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])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C([H])=O)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C(=O)O[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([H])C(=N[H])N([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C82H136N22O21S/c1-8-46(3)66(103-76(120)56(29-18-21-38-85)98-79(123)62(45-106)102-81(125)67(47(4)9-2)104-75(119)55(28-17-20-37-84)96-70(114)53(86)35-40-126-7)80(124)99-59(32-34-64(108)109)72(116)92-49(6)69(113)95-58(31-33-63(87)107)71(115)91-48(5)68(112)94-57(30-22-39-90-82(88)89)73(117)97-54(27-16-19-36-83)74(118)101-61(43-65(110)111)78(122)100-60(42-51-25-14-11-15-26-51)77(121)93-52(44-105)41-50-23-12-10-13-24-50/h10-15,23-26,44,46-49,52-62,66-67,79,98,106,123H,8-9,16-22,27-43,45,83-86H2,1-7H3,(H2,87,107)(H,91,115)(H,92,116)(H,93,121)(H,94,112)(H,95,113)(H,96,114)(H,97,117)(H,99,124)(H,100,122)(H,101,118)(H,102,125)(H,103,120)(H,104,119)(H,108,109)(H,110,111)(H4,88,89,90)/t46-,47-,48+,49+,52+,53+,54-,55-,56-,57-,58+,59-,60-,61-,62+,66+,67-,79+/m0/s1
> <INCHI_KEY>
BQGBJFSYHVCAAH-UHFFFAOYSA-N
> <FORMULA>
C82H136N22O21S
> <MOLECULAR_WEIGHT>
1798.18
> <EXACT_MASS>
1796.997110661
> <JCHEM_ACCEPTOR_COUNT>
29
> <JCHEM_ATOM_COUNT>
262
> <JCHEM_AVERAGE_POLARIZABILITY>
190.88787824484547
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
26
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4S)-4-{[(1R)-1-[(1-{[(1R)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-2-carboxy-1-{[(1S)-1-{[(2R)-1-oxo-3-phenylpropan-2-yl]carbamoyl}-2-phenylethyl]carbamoyl}ethyl]carbamoyl}pentyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}ethyl]carbamoyl}-3-carbamoylpropyl)carbamoyl]ethyl]carbamoyl}-4-[(2R,3S)-2-(6-amino-2-{[(1R,2R)-2-[(2S,3S)-2-[(2S)-6-amino-2-[(2R)-2-amino-4-(methylsulfanyl)butanamido]hexanamido]-3-methylpentanamido]-1,3-dihydroxypropyl]amino}hexanamido)-3-methylpentanamido]butanoic acid
> <JCHEM_LOGP>
-10.322760002845033
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
4
> <JCHEM_PKA>
3.3378629880132027
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0136537868698676
> <JCHEM_PKA_STRONGEST_BASIC>
11.943852592152671
> <JCHEM_POLAR_SURFACE_AREA>
731.5300000000001
> <JCHEM_REFRACTIVITY>
472.4756000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
66
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-{[(1R)-1-[(1-{[(1R)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-2-carboxy-1-{[(1S)-1-{[(2R)-1-oxo-3-phenylpropan-2-yl]carbamoyl}-2-phenylethyl]carbamoyl}ethyl]carbamoyl}pentyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}ethyl]carbamoyl}-3-carbamoylpropyl)carbamoyl]ethyl]carbamoyl}-4-[(2R,3S)-2-(6-amino-2-{[(1R,2R)-2-[(2S,3S)-2-[(2S)-6-amino-2-[(2R)-2-amino-4-(methylsulfanyl)butanamido]hexanamido]-3-methylpentanamido]-1,3-dihydroxypropyl]amino}hexanamido)-3-methylpentanamido]butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003628 (Plw-alpha)
RDKit 3D
262263 0 0 0 0 0 0 0 0999 V2000
2.4081 -0.3336 2.7115 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9993 0.6867 1.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0879 0.8313 0.6172 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3280 1.3005 1.4396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9424 2.0310 -0.3654 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7919 1.9899 -1.1804 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8680 1.1409 -1.7501 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8637 -0.0940 -1.5322 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1890 1.6495 -2.6728 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1836 2.9998 -3.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4851 2.8446 -4.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9976 4.1282 -4.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2991 3.7670 -5.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2103 3.2254 -4.3276 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5086 1.4137 -2.5560 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1405 0.1637 -2.7266 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6359 -0.4877 -3.8951 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6301 0.3703 -3.0427 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3801 0.9731 -1.8822 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7244 1.0531 -2.2769 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7464 1.1838 -4.2354 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5179 0.8710 -5.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1845 -0.1633 -5.4253 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5326 1.8050 -6.5692 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0809 1.0504 -7.7142 N 0 0 0 0 0 0 0 0 0 0 0 0
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99242 1 0
102243 1 0
105244 1 0
106245 1 6
107246 1 0
107247 1 0
109248 1 0
110249 1 0
111250 1 0
112251 1 0
113252 1 0
116253 1 0
117254 1 1
118255 1 0
120256 1 0
120257 1 0
122258 1 0
123259 1 0
124260 1 0
125261 1 0
126262 1 0
M END
PDB for NP0003628 (Plw-alpha)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 2.408 -0.334 2.712 0.00 0.00 C+0 HETATM 2 C UNK 0 1.999 0.687 1.598 0.00 0.00 C+0 HETATM 3 C UNK 0 3.088 0.831 0.617 0.00 0.00 C+0 HETATM 4 C UNK 0 4.328 1.301 1.440 0.00 0.00 C+0 HETATM 5 C UNK 0 2.942 2.031 -0.365 0.00 0.00 C+0 HETATM 6 N UNK 0 1.792 1.990 -1.180 0.00 0.00 N+0 HETATM 7 C UNK 0 0.868 1.141 -1.750 0.00 0.00 C+0 HETATM 8 O UNK 0 0.864 -0.094 -1.532 0.00 0.00 O+0 HETATM 9 C UNK 0 -0.189 1.650 -2.673 0.00 0.00 C+0 HETATM 10 C UNK 0 0.184 3.000 -3.227 0.00 0.00 C+0 HETATM 11 C UNK 0 1.485 2.845 -4.001 0.00 0.00 C+0 HETATM 12 C UNK 0 1.998 4.128 -4.591 0.00 0.00 C+0 HETATM 13 C UNK 0 3.299 3.767 -5.313 0.00 0.00 C+0 HETATM 14 N UNK 0 4.210 3.225 -4.328 0.00 0.00 N+0 HETATM 15 N UNK 0 -1.509 1.414 -2.556 0.00 0.00 N+0 HETATM 16 C UNK 0 -2.140 0.164 -2.727 0.00 0.00 C+0 HETATM 17 O UNK 0 -1.636 -0.488 -3.895 0.00 0.00 O+0 HETATM 18 C UNK 0 -3.630 0.370 -3.043 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.380 0.973 -1.882 0.00 0.00 C+0 HETATM 20 O UNK 0 -5.724 1.053 -2.277 0.00 0.00 O+0 HETATM 21 N UNK 0 -3.746 1.184 -4.235 0.00 0.00 N+0 HETATM 22 C UNK 0 -4.518 0.871 -5.373 0.00 0.00 C+0 HETATM 23 O UNK 0 -5.184 -0.163 -5.425 0.00 0.00 O+0 HETATM 24 C UNK 0 -4.533 1.805 -6.569 0.00 0.00 C+0 HETATM 25 N UNK 0 -5.081 1.050 -7.714 0.00 0.00 N+0 HETATM 26 C UNK 0 -4.536 -0.172 -8.095 0.00 0.00 C+0 HETATM 27 O UNK 0 -3.550 -0.604 -7.366 0.00 0.00 O+0 HETATM 28 C UNK 0 -4.909 -1.045 -9.197 0.00 0.00 C+0 HETATM 29 C UNK 0 -6.234 -1.044 -9.792 0.00 0.00 C+0 HETATM 30 C UNK 0 -7.460 -1.378 -9.056 0.00 0.00 C+0 HETATM 31 C UNK 0 -7.874 -0.549 -7.905 0.00 0.00 C+0 HETATM 32 C UNK 0 -9.203 -1.145 -7.394 0.00 0.00 C+0 HETATM 33 N UNK 0 -9.701 -0.410 -6.269 0.00 0.00 N+0 HETATM 34 N UNK 0 -4.364 -2.392 -8.973 0.00 0.00 N+0 HETATM 35 C UNK 0 -3.287 -2.985 -9.598 0.00 0.00 C+0 HETATM 36 O UNK 0 -2.610 -2.439 -10.479 0.00 0.00 O+0 HETATM 37 C UNK 0 -2.903 -4.392 -9.183 0.00 0.00 C+0 HETATM 38 N UNK 0 -3.726 -4.809 -8.062 0.00 0.00 N+0 HETATM 39 C UNK 0 -1.472 -4.439 -8.761 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.964 -5.756 -8.323 0.00 0.00 C+0 HETATM 41 S UNK 0 -1.032 -7.039 -9.569 0.00 0.00 S+0 HETATM 42 C UNK 0 -2.676 -7.536 -10.021 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.306 3.043 -6.332 0.00 0.00 C+0 HETATM 44 C UNK 0 -6.787 2.712 -6.061 0.00 0.00 C+0 HETATM 45 C UNK 0 -4.869 3.860 -5.142 0.00 0.00 C+0 HETATM 46 C UNK 0 -5.772 5.106 -5.055 0.00 0.00 C+0 HETATM 47 C UNK 0 2.908 3.200 0.494 0.00 0.00 C+0 HETATM 48 O UNK 0 1.799 3.322 1.150 0.00 0.00 O+0 HETATM 49 N UNK 0 3.852 4.192 0.714 0.00 0.00 N+0 HETATM 50 C UNK 0 3.442 5.245 1.732 0.00 0.00 C+0 HETATM 51 C UNK 0 4.422 6.276 1.751 0.00 0.00 C+0 HETATM 52 C UNK 0 4.334 7.428 2.679 0.00 0.00 C+0 HETATM 53 C UNK 0 3.188 8.284 2.472 0.00 0.00 C+0 HETATM 54 O UNK 0 2.397 8.207 1.533 0.00 0.00 O+0 HETATM 55 O UNK 0 2.956 9.299 3.431 0.00 0.00 O+0 HETATM 56 C UNK 0 2.032 5.517 1.239 0.00 0.00 C+0 HETATM 57 O UNK 0 1.861 5.737 0.042 0.00 0.00 O+0 HETATM 58 N UNK 0 0.999 5.480 2.179 0.00 0.00 N+0 HETATM 59 C UNK 0 -0.409 5.664 2.043 0.00 0.00 C+0 HETATM 60 C UNK 0 -1.030 6.093 3.311 0.00 0.00 C+0 HETATM 61 C UNK 0 -1.148 4.612 1.288 0.00 0.00 C+0 HETATM 62 O UNK 0 -0.749 4.306 0.143 0.00 0.00 O+0 HETATM 63 N UNK 0 -2.265 3.965 1.829 0.00 0.00 N+0 HETATM 64 C UNK 0 -3.130 2.989 1.289 0.00 0.00 C+0 HETATM 65 C UNK 0 -4.579 3.232 1.485 0.00 0.00 C+0 HETATM 66 C UNK 0 -5.061 3.351 2.886 0.00 0.00 C+0 HETATM 67 C UNK 0 -6.548 3.617 2.817 0.00 0.00 C+0 HETATM 68 N UNK 0 -7.225 4.123 3.958 0.00 0.00 N+0 HETATM 69 O UNK 0 -7.171 3.389 1.766 0.00 0.00 O+0 HETATM 70 C UNK 0 -2.662 1.627 1.138 0.00 0.00 C+0 HETATM 71 O UNK 0 -1.559 1.443 0.582 0.00 0.00 O+0 HETATM 72 N UNK 0 -3.357 0.446 1.556 0.00 0.00 N+0 HETATM 73 C UNK 0 -2.991 -0.882 1.329 0.00 0.00 C+0 HETATM 74 C UNK 0 -4.159 -1.839 1.492 0.00 0.00 C+0 HETATM 75 C UNK 0 -1.760 -1.452 1.939 0.00 0.00 C+0 HETATM 76 O UNK 0 -1.067 -0.811 2.701 0.00 0.00 O+0 HETATM 77 N UNK 0 -1.371 -2.816 1.608 0.00 0.00 N+0 HETATM 78 C UNK 0 -0.214 -3.459 2.108 0.00 0.00 C+0 HETATM 79 C UNK 0 -0.646 -4.800 2.751 0.00 0.00 C+0 HETATM 80 C UNK 0 0.630 -5.460 3.280 0.00 0.00 C+0 HETATM 81 C UNK 0 0.258 -6.790 3.876 0.00 0.00 C+0 HETATM 82 N UNK 0 -0.286 -7.634 2.837 0.00 0.00 N+0 HETATM 83 C UNK 0 -0.740 -8.972 3.033 0.00 0.00 C+0 HETATM 84 N UNK 0 0.011 -9.910 2.569 0.00 0.00 N+0 HETATM 85 N UNK 0 -1.939 -9.301 3.687 0.00 0.00 N+0 HETATM 86 C UNK 0 0.676 -4.000 0.949 0.00 0.00 C+0 HETATM 87 O UNK 0 -0.031 -4.454 0.026 0.00 0.00 O+0 HETATM 88 N UNK 0 2.047 -3.912 1.067 0.00 0.00 N+0 HETATM 89 C UNK 0 3.175 -4.258 0.256 0.00 0.00 C+0 HETATM 90 C UNK 0 3.385 -3.343 -0.931 0.00 0.00 C+0 HETATM 91 C UNK 0 2.219 -3.326 -1.893 0.00 0.00 C+0 HETATM 92 C UNK 0 1.914 -4.669 -2.473 0.00 0.00 C+0 HETATM 93 C UNK 0 0.738 -4.536 -3.425 0.00 0.00 C+0 HETATM 94 N UNK 0 0.408 -5.825 -4.000 0.00 0.00 N+0 HETATM 95 C UNK 0 4.408 -4.209 1.085 0.00 0.00 C+0 HETATM 96 O UNK 0 4.377 -4.865 2.168 0.00 0.00 O+0 HETATM 97 N UNK 0 5.561 -3.467 0.744 0.00 0.00 N+0 HETATM 98 C UNK 0 6.692 -3.455 1.681 0.00 0.00 C+0 HETATM 99 C UNK 0 7.819 -2.684 1.127 0.00 0.00 C+0 HETATM 100 C UNK 0 8.337 -3.213 -0.153 0.00 0.00 C+0 HETATM 101 O UNK 0 7.777 -4.232 -0.650 0.00 0.00 O+0 HETATM 102 O UNK 0 9.398 -2.661 -0.851 0.00 0.00 O+0 HETATM 103 C UNK 0 6.203 -2.872 2.962 0.00 0.00 C+0 HETATM 104 O UNK 0 4.968 -2.580 3.029 0.00 0.00 O+0 HETATM 105 N UNK 0 6.961 -2.611 4.125 0.00 0.00 N+0 HETATM 106 C UNK 0 6.283 -2.097 5.285 0.00 0.00 C+0 HETATM 107 C UNK 0 6.750 -2.931 6.459 0.00 0.00 C+0 HETATM 108 C UNK 0 6.128 -2.534 7.742 0.00 0.00 C+0 HETATM 109 C UNK 0 4.973 -3.111 8.173 0.00 0.00 C+0 HETATM 110 C UNK 0 4.372 -2.752 9.372 0.00 0.00 C+0 HETATM 111 C UNK 0 5.001 -1.770 10.122 0.00 0.00 C+0 HETATM 112 C UNK 0 6.177 -1.173 9.694 0.00 0.00 C+0 HETATM 113 C UNK 0 6.755 -1.555 8.489 0.00 0.00 C+0 HETATM 114 C UNK 0 6.529 -0.669 5.628 0.00 0.00 C+0 HETATM 115 O UNK 0 7.641 -0.160 5.588 0.00 0.00 O+0 HETATM 116 N UNK 0 5.395 0.134 6.016 0.00 0.00 N+0 HETATM 117 C UNK 0 5.392 1.502 6.403 0.00 0.00 C+0 HETATM 118 C UNK 0 5.583 2.450 5.252 0.00 0.00 C+0 HETATM 119 O UNK 0 5.721 2.072 4.115 0.00 0.00 O+0 HETATM 120 C UNK 0 4.181 1.893 7.163 0.00 0.00 C+0 HETATM 121 C UNK 0 4.169 3.322 7.521 0.00 0.00 C+0 HETATM 122 C UNK 0 3.557 4.244 6.658 0.00 0.00 C+0 HETATM 123 C UNK 0 3.511 5.586 6.950 0.00 0.00 C+0 HETATM 124 C UNK 0 4.075 6.061 8.111 0.00 0.00 C+0 HETATM 125 C UNK 0 4.676 5.195 8.967 0.00 0.00 C+0 HETATM 126 C UNK 0 4.722 3.820 8.671 0.00 0.00 C+0 HETATM 127 H UNK 0 2.653 -1.294 2.300 0.00 0.00 H+0 HETATM 128 H UNK 0 1.530 -0.401 3.373 0.00 0.00 H+0 HETATM 129 H UNK 0 3.214 0.118 3.337 0.00 0.00 H+0 HETATM 130 H UNK 0 1.084 0.177 1.170 0.00 0.00 H+0 HETATM 131 H UNK 0 1.662 1.541 2.174 0.00 0.00 H+0 HETATM 132 H UNK 0 3.276 -0.049 0.043 0.00 0.00 H+0 HETATM 133 H UNK 0 4.996 1.787 0.712 0.00 0.00 H+0 HETATM 134 H UNK 0 3.925 2.131 2.070 0.00 0.00 H+0 HETATM 135 H UNK 0 4.762 0.484 1.998 0.00 0.00 H+0 HETATM 136 H UNK 0 3.857 1.980 -0.990 0.00 0.00 H+0 HETATM 137 H UNK 0 1.547 3.070 -1.454 0.00 0.00 H+0 HETATM 138 H UNK 0 0.090 0.938 -3.666 0.00 0.00 H+0 HETATM 139 H UNK 0 0.268 3.818 -2.528 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.608 3.345 -3.970 0.00 0.00 H+0 HETATM 141 H UNK 0 2.296 2.343 -3.461 0.00 0.00 H+0 HETATM 142 H UNK 0 1.206 2.172 -4.888 0.00 0.00 H+0 HETATM 143 H UNK 0 2.233 4.888 -3.833 0.00 0.00 H+0 HETATM 144 H UNK 0 1.238 4.545 -5.288 0.00 0.00 H+0 HETATM 145 H UNK 0 3.047 2.944 -6.018 0.00 0.00 H+0 HETATM 146 H UNK 0 3.687 4.604 -5.886 0.00 0.00 H+0 HETATM 147 H UNK 0 4.149 2.188 -4.355 0.00 0.00 H+0 HETATM 148 H UNK 0 5.213 3.451 -4.598 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.176 2.220 -2.449 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.059 -0.575 -1.942 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.152 -1.353 -3.962 0.00 0.00 H+0 HETATM 152 H UNK 0 -4.066 -0.618 -3.238 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.018 1.975 -1.607 0.00 0.00 H+0 HETATM 154 H UNK 0 -4.380 0.246 -1.034 0.00 0.00 H+0 HETATM 155 H UNK 0 -6.268 0.351 -1.889 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.181 2.078 -4.232 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.471 1.967 -6.808 0.00 0.00 H+0 HETATM 158 H UNK 0 -5.869 1.479 -8.214 0.00 0.00 H+0 HETATM 159 H UNK 0 -4.204 -0.678 -10.057 0.00 0.00 H+0 HETATM 160 H UNK 0 -6.378 -0.006 -10.271 0.00 0.00 H+0 HETATM 161 H UNK 0 -6.181 -1.685 -10.732 0.00 0.00 H+0 HETATM 162 H UNK 0 -7.532 -2.479 -8.793 0.00 0.00 H+0 HETATM 163 H UNK 0 -8.314 -1.289 -9.820 0.00 0.00 H+0 HETATM 164 H UNK 0 -8.174 0.462 -8.264 0.00 0.00 H+0 HETATM 165 H UNK 0 -7.223 -0.531 -7.039 0.00 0.00 H+0 HETATM 166 H UNK 0 -9.921 -1.161 -8.259 0.00 0.00 H+0 HETATM 167 H UNK 0 -9.055 -2.192 -7.088 0.00 0.00 H+0 HETATM 168 H UNK 0 -8.937 0.081 -5.754 0.00 0.00 H+0 HETATM 169 H UNK 0 -10.219 -1.073 -5.649 0.00 0.00 H+0 HETATM 170 H UNK 0 -4.900 -2.928 -8.226 0.00 0.00 H+0 HETATM 171 H UNK 0 -3.095 -5.005 -10.080 0.00 0.00 H+0 HETATM 172 H UNK 0 -4.684 -5.014 -8.402 0.00 0.00 H+0 HETATM 173 H UNK 0 -3.329 -5.556 -7.493 0.00 0.00 H+0 HETATM 174 H UNK 0 -0.852 -4.077 -9.634 0.00 0.00 H+0 HETATM 175 H UNK 0 -1.300 -3.708 -7.927 0.00 0.00 H+0 HETATM 176 H UNK 0 -1.375 -6.083 -7.335 0.00 0.00 H+0 HETATM 177 H UNK 0 0.145 -5.608 -8.091 0.00 0.00 H+0 HETATM 178 H UNK 0 -2.905 -7.139 -11.059 0.00 0.00 H+0 HETATM 179 H UNK 0 -3.487 -7.190 -9.360 0.00 0.00 H+0 HETATM 180 H UNK 0 -2.753 -8.661 -10.138 0.00 0.00 H+0 HETATM 181 H UNK 0 -5.300 3.726 -7.204 0.00 0.00 H+0 HETATM 182 H UNK 0 -7.311 3.685 -5.996 0.00 0.00 H+0 HETATM 183 H UNK 0 -6.914 2.231 -5.077 0.00 0.00 H+0 HETATM 184 H UNK 0 -7.237 2.150 -6.892 0.00 0.00 H+0 HETATM 185 H UNK 0 -3.838 4.226 -5.202 0.00 0.00 H+0 HETATM 186 H UNK 0 -5.111 3.306 -4.188 0.00 0.00 H+0 HETATM 187 H UNK 0 -5.876 5.603 -6.023 0.00 0.00 H+0 HETATM 188 H UNK 0 -5.232 5.826 -4.370 0.00 0.00 H+0 HETATM 189 H UNK 0 -6.711 4.879 -4.522 0.00 0.00 H+0 HETATM 190 H UNK 0 4.776 4.318 0.296 0.00 0.00 H+0 HETATM 191 H UNK 0 3.313 4.632 2.664 0.00 0.00 H+0 HETATM 192 H UNK 0 5.483 5.846 1.932 0.00 0.00 H+0 HETATM 193 H UNK 0 4.564 6.660 0.673 0.00 0.00 H+0 HETATM 194 H UNK 0 5.254 8.102 2.571 0.00 0.00 H+0 HETATM 195 H UNK 0 4.428 7.095 3.753 0.00 0.00 H+0 HETATM 196 H UNK 0 1.993 9.493 3.682 0.00 0.00 H+0 HETATM 197 H UNK 0 1.329 5.267 3.214 0.00 0.00 H+0 HETATM 198 H UNK 0 -0.462 6.528 1.243 0.00 0.00 H+0 HETATM 199 H UNK 0 -0.571 7.075 3.595 0.00 0.00 H+0 HETATM 200 H UNK 0 -2.144 6.168 3.294 0.00 0.00 H+0 HETATM 201 H UNK 0 -0.725 5.388 4.110 0.00 0.00 H+0 HETATM 202 H UNK 0 -2.499 4.279 2.846 0.00 0.00 H+0 HETATM 203 H UNK 0 -3.043 3.356 0.097 0.00 0.00 H+0 HETATM 204 H UNK 0 -5.171 2.514 0.883 0.00 0.00 H+0 HETATM 205 H UNK 0 -4.811 4.233 0.997 0.00 0.00 H+0 HETATM 206 H UNK 0 -4.611 4.250 3.397 0.00 0.00 H+0 HETATM 207 H UNK 0 -4.856 2.487 3.509 0.00 0.00 H+0 HETATM 208 H UNK 0 -7.542 5.109 3.976 0.00 0.00 H+0 HETATM 209 H UNK 0 -7.412 3.513 4.772 0.00 0.00 H+0 HETATM 210 H UNK 0 -4.239 0.652 2.123 0.00 0.00 H+0 HETATM 211 H UNK 0 -2.716 -0.928 0.205 0.00 0.00 H+0 HETATM 212 H UNK 0 -4.712 -1.592 2.434 0.00 0.00 H+0 HETATM 213 H UNK 0 -3.858 -2.882 1.468 0.00 0.00 H+0 HETATM 214 H UNK 0 -4.886 -1.660 0.676 0.00 0.00 H+0 HETATM 215 H UNK 0 -1.995 -3.340 0.954 0.00 0.00 H+0 HETATM 216 H UNK 0 0.403 -2.930 2.818 0.00 0.00 H+0 HETATM 217 H UNK 0 -1.401 -4.671 3.519 0.00 0.00 H+0 HETATM 218 H UNK 0 -0.999 -5.409 1.900 0.00 0.00 H+0 HETATM 219 H UNK 0 1.175 -4.793 3.977 0.00 0.00 H+0 HETATM 220 H UNK 0 1.318 -5.696 2.426 0.00 0.00 H+0 HETATM 221 H UNK 0 1.139 -7.266 4.388 0.00 0.00 H+0 HETATM 222 H UNK 0 -0.505 -6.589 4.666 0.00 0.00 H+0 HETATM 223 H UNK 0 -0.357 -7.277 1.861 0.00 0.00 H+0 HETATM 224 H UNK 0 -0.267 -10.920 2.680 0.00 0.00 H+0 HETATM 225 H UNK 0 -1.922 -9.602 4.681 0.00 0.00 H+0 HETATM 226 H UNK 0 -2.823 -9.237 3.143 0.00 0.00 H+0 HETATM 227 H UNK 0 2.363 -3.499 2.035 0.00 0.00 H+0 HETATM 228 H UNK 0 3.009 -5.298 -0.183 0.00 0.00 H+0 HETATM 229 H UNK 0 4.299 -3.648 -1.488 0.00 0.00 H+0 HETATM 230 H UNK 0 3.487 -2.327 -0.512 0.00 0.00 H+0 HETATM 231 H UNK 0 2.594 -2.696 -2.767 0.00 0.00 H+0 HETATM 232 H UNK 0 1.382 -2.762 -1.495 0.00 0.00 H+0 HETATM 233 H UNK 0 1.768 -5.475 -1.739 0.00 0.00 H+0 HETATM 234 H UNK 0 2.796 -4.926 -3.133 0.00 0.00 H+0 HETATM 235 H UNK 0 -0.170 -4.136 -2.907 0.00 0.00 H+0 HETATM 236 H UNK 0 0.972 -3.787 -4.226 0.00 0.00 H+0 HETATM 237 H UNK 0 1.093 -6.085 -4.713 0.00 0.00 H+0 HETATM 238 H UNK 0 -0.589 -5.802 -4.293 0.00 0.00 H+0 HETATM 239 H UNK 0 5.601 -2.944 -0.147 0.00 0.00 H+0 HETATM 240 H UNK 0 6.961 -4.521 1.884 0.00 0.00 H+0 HETATM 241 H UNK 0 8.624 -2.460 1.867 0.00 0.00 H+0 HETATM 242 H UNK 0 7.411 -1.650 0.856 0.00 0.00 H+0 HETATM 243 H UNK 0 9.341 -1.886 -1.479 0.00 0.00 H+0 HETATM 244 H UNK 0 7.973 -2.772 4.138 0.00 0.00 H+0 HETATM 245 H UNK 0 5.183 -2.256 5.109 0.00 0.00 H+0 HETATM 246 H UNK 0 7.842 -2.844 6.550 0.00 0.00 H+0 HETATM 247 H UNK 0 6.519 -4.008 6.264 0.00 0.00 H+0 HETATM 248 H UNK 0 4.498 -3.870 7.578 0.00 0.00 H+0 HETATM 249 H UNK 0 3.459 -3.231 9.683 0.00 0.00 H+0 HETATM 250 H UNK 0 4.537 -1.478 11.071 0.00 0.00 H+0 HETATM 251 H UNK 0 6.630 -0.429 10.303 0.00 0.00 H+0 HETATM 252 H UNK 0 7.665 -1.074 8.175 0.00 0.00 H+0 HETATM 253 H UNK 0 4.460 -0.347 6.002 0.00 0.00 H+0 HETATM 254 H UNK 0 6.309 1.712 7.038 0.00 0.00 H+0 HETATM 255 H UNK 0 5.593 3.509 5.477 0.00 0.00 H+0 HETATM 256 H UNK 0 4.107 1.305 8.106 0.00 0.00 H+0 HETATM 257 H UNK 0 3.301 1.689 6.500 0.00 0.00 H+0 HETATM 258 H UNK 0 3.115 3.891 5.740 0.00 0.00 H+0 HETATM 259 H UNK 0 3.007 6.286 6.258 0.00 0.00 H+0 HETATM 260 H UNK 0 4.016 7.144 8.304 0.00 0.00 H+0 HETATM 261 H UNK 0 5.119 5.578 9.868 0.00 0.00 H+0 HETATM 262 H UNK 0 5.200 3.150 9.359 0.00 0.00 H+0 CONECT 1 2 127 128 129 CONECT 2 1 3 130 131 CONECT 3 2 4 5 132 CONECT 4 3 133 134 135 CONECT 5 3 6 47 136 CONECT 6 5 7 137 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 15 138 CONECT 10 9 11 139 140 CONECT 11 10 12 141 142 CONECT 12 11 13 143 144 CONECT 13 12 14 145 146 CONECT 14 13 147 148 CONECT 15 9 16 149 CONECT 16 15 17 18 150 CONECT 17 16 151 CONECT 18 16 19 21 152 CONECT 19 18 20 153 154 CONECT 20 19 155 CONECT 21 18 22 156 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 43 157 CONECT 25 24 26 158 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 34 159 CONECT 29 28 30 160 161 CONECT 30 29 31 162 163 CONECT 31 30 32 164 165 CONECT 32 31 33 166 167 CONECT 33 32 168 169 CONECT 34 28 35 170 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 39 171 CONECT 38 37 172 173 CONECT 39 37 40 174 175 CONECT 40 39 41 176 177 CONECT 41 40 42 CONECT 42 41 178 179 180 CONECT 43 24 44 45 181 CONECT 44 43 182 183 184 CONECT 45 43 46 185 186 CONECT 46 45 187 188 189 CONECT 47 5 48 49 CONECT 48 47 CONECT 49 47 50 190 CONECT 50 49 51 56 191 CONECT 51 50 52 192 193 CONECT 52 51 53 194 195 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 196 CONECT 56 50 57 58 CONECT 57 56 CONECT 58 56 59 197 CONECT 59 58 60 61 198 CONECT 60 59 199 200 201 CONECT 61 59 62 63 CONECT 62 61 CONECT 63 61 64 202 CONECT 64 63 65 70 203 CONECT 65 64 66 204 205 CONECT 66 65 67 206 207 CONECT 67 66 68 69 CONECT 68 67 208 209 CONECT 69 67 CONECT 70 64 71 72 CONECT 71 70 CONECT 72 70 73 210 CONECT 73 72 74 75 211 CONECT 74 73 212 213 214 CONECT 75 73 76 77 CONECT 76 75 CONECT 77 75 78 215 CONECT 78 77 79 86 216 CONECT 79 78 80 217 218 CONECT 80 79 81 219 220 CONECT 81 80 82 221 222 CONECT 82 81 83 223 CONECT 83 82 84 85 CONECT 84 83 224 CONECT 85 83 225 226 CONECT 86 78 87 88 CONECT 87 86 CONECT 88 86 89 227 CONECT 89 88 90 95 228 CONECT 90 89 91 229 230 CONECT 91 90 92 231 232 CONECT 92 91 93 233 234 CONECT 93 92 94 235 236 CONECT 94 93 237 238 CONECT 95 89 96 97 CONECT 96 95 CONECT 97 95 98 239 CONECT 98 97 99 103 240 CONECT 99 98 100 241 242 CONECT 100 99 101 102 CONECT 101 100 CONECT 102 100 243 CONECT 103 98 104 105 CONECT 104 103 CONECT 105 103 106 244 CONECT 106 105 107 114 245 CONECT 107 106 108 246 247 CONECT 108 107 109 113 CONECT 109 108 110 248 CONECT 110 109 111 249 CONECT 111 110 112 250 CONECT 112 111 113 251 CONECT 113 112 108 252 CONECT 114 106 115 116 CONECT 115 114 CONECT 116 114 117 253 CONECT 117 116 118 120 254 CONECT 118 117 119 255 CONECT 119 118 CONECT 120 117 121 256 257 CONECT 121 120 122 126 CONECT 122 121 123 258 CONECT 123 122 124 259 CONECT 124 123 125 260 CONECT 125 124 126 261 CONECT 126 125 121 262 CONECT 127 1 CONECT 128 1 CONECT 129 1 CONECT 130 2 CONECT 131 2 CONECT 132 3 CONECT 133 4 CONECT 134 4 CONECT 135 4 CONECT 136 5 CONECT 137 6 CONECT 138 9 CONECT 139 10 CONECT 140 10 CONECT 141 11 CONECT 142 11 CONECT 143 12 CONECT 144 12 CONECT 145 13 CONECT 146 13 CONECT 147 14 CONECT 148 14 CONECT 149 15 CONECT 150 16 CONECT 151 17 CONECT 152 18 CONECT 153 19 CONECT 154 19 CONECT 155 20 CONECT 156 21 CONECT 157 24 CONECT 158 25 CONECT 159 28 CONECT 160 29 CONECT 161 29 CONECT 162 30 CONECT 163 30 CONECT 164 31 CONECT 165 31 CONECT 166 32 CONECT 167 32 CONECT 168 33 CONECT 169 33 CONECT 170 34 CONECT 171 37 CONECT 172 38 CONECT 173 38 CONECT 174 39 CONECT 175 39 CONECT 176 40 CONECT 177 40 CONECT 178 42 CONECT 179 42 CONECT 180 42 CONECT 181 43 CONECT 182 44 CONECT 183 44 CONECT 184 44 CONECT 185 45 CONECT 186 45 CONECT 187 46 CONECT 188 46 CONECT 189 46 CONECT 190 49 CONECT 191 50 CONECT 192 51 CONECT 193 51 CONECT 194 52 CONECT 195 52 CONECT 196 55 CONECT 197 58 CONECT 198 59 CONECT 199 60 CONECT 200 60 CONECT 201 60 CONECT 202 63 CONECT 203 64 CONECT 204 65 CONECT 205 65 CONECT 206 66 CONECT 207 66 CONECT 208 68 CONECT 209 68 CONECT 210 72 CONECT 211 73 CONECT 212 74 CONECT 213 74 CONECT 214 74 CONECT 215 77 CONECT 216 78 CONECT 217 79 CONECT 218 79 CONECT 219 80 CONECT 220 80 CONECT 221 81 CONECT 222 81 CONECT 223 82 CONECT 224 84 CONECT 225 85 CONECT 226 85 CONECT 227 88 CONECT 228 89 CONECT 229 90 CONECT 230 90 CONECT 231 91 CONECT 232 91 CONECT 233 92 CONECT 234 92 CONECT 235 93 CONECT 236 93 CONECT 237 94 CONECT 238 94 CONECT 239 97 CONECT 240 98 CONECT 241 99 CONECT 242 99 CONECT 243 102 CONECT 244 105 CONECT 245 106 CONECT 246 107 CONECT 247 107 CONECT 248 109 CONECT 249 110 CONECT 250 111 CONECT 251 112 CONECT 252 113 CONECT 253 116 CONECT 254 117 CONECT 255 118 CONECT 256 120 CONECT 257 120 CONECT 258 122 CONECT 259 123 CONECT 260 124 CONECT 261 125 CONECT 262 126 MASTER 0 0 0 0 0 0 0 0 262 0 526 0 END SMILES for NP0003628 (Plw-alpha)[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])[C@]([H])(O[H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[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])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C([H])=O)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C(=O)O[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([H])C(=N[H])N([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H] INCHI for NP0003628 (Plw-alpha)InChI=1S/C82H136N22O21S/c1-8-46(3)66(103-76(120)56(29-18-21-38-85)98-79(123)62(45-106)102-81(125)67(47(4)9-2)104-75(119)55(28-17-20-37-84)96-70(114)53(86)35-40-126-7)80(124)99-59(32-34-64(108)109)72(116)92-49(6)69(113)95-58(31-33-63(87)107)71(115)91-48(5)68(112)94-57(30-22-39-90-82(88)89)73(117)97-54(27-16-19-36-83)74(118)101-61(43-65(110)111)78(122)100-60(42-51-25-14-11-15-26-51)77(121)93-52(44-105)41-50-23-12-10-13-24-50/h10-15,23-26,44,46-49,52-62,66-67,79,98,106,123H,8-9,16-22,27-43,45,83-86H2,1-7H3,(H2,87,107)(H,91,115)(H,92,116)(H,93,121)(H,94,112)(H,95,113)(H,96,114)(H,97,117)(H,99,124)(H,100,122)(H,101,118)(H,102,125)(H,103,120)(H,104,119)(H,108,109)(H,110,111)(H4,88,89,90)/t46-,47-,48+,49+,52+,53+,54-,55-,56-,57-,58+,59-,60-,61-,62+,66+,67-,79+/m0/s1 3D Structure for NP0003628 (Plw-alpha) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C82H136N22O21S | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1798.1800 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1796.99711 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4S)-4-{[(1R)-1-[(1-{[(1R)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-2-carboxy-1-{[(1S)-1-{[(2R)-1-oxo-3-phenylpropan-2-yl]carbamoyl}-2-phenylethyl]carbamoyl}ethyl]carbamoyl}pentyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}ethyl]carbamoyl}-3-carbamoylpropyl)carbamoyl]ethyl]carbamoyl}-4-[(2R,3S)-2-(6-amino-2-{[(1R,2R)-2-[(2S,3S)-2-[(2S)-6-amino-2-[(2R)-2-amino-4-(methylsulfanyl)butanamido]hexanamido]-3-methylpentanamido]-1,3-dihydroxypropyl]amino}hexanamido)-3-methylpentanamido]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4S)-4-{[(1R)-1-[(1-{[(1R)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-2-carboxy-1-{[(1S)-1-{[(2R)-1-oxo-3-phenylpropan-2-yl]carbamoyl}-2-phenylethyl]carbamoyl}ethyl]carbamoyl}pentyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}ethyl]carbamoyl}-3-carbamoylpropyl)carbamoyl]ethyl]carbamoyl}-4-[(2R,3S)-2-(6-amino-2-{[(1R,2R)-2-[(2S,3S)-2-[(2S)-6-amino-2-[(2R)-2-amino-4-(methylsulfanyl)butanamido]hexanamido]-3-methylpentanamido]-1,3-dihydroxypropyl]amino}hexanamido)-3-methylpentanamido]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(N)CCSC)C(=O)NC(CO)C(O)NC(CCCCN)C(=O)NC(C(C)CC)C(=O)NC(CCC(O)=O)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCCN)C(=O)NC(CC(O)=O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC1=CC=CC=C1)C=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C82H136N22O21S/c1-8-46(3)66(103-76(120)56(29-18-21-38-85)98-79(123)62(45-106)102-81(125)67(47(4)9-2)104-75(119)55(28-17-20-37-84)96-70(114)53(86)35-40-126-7)80(124)99-59(32-34-64(108)109)72(116)92-49(6)69(113)95-58(31-33-63(87)107)71(115)91-48(5)68(112)94-57(30-22-39-90-82(88)89)73(117)97-54(27-16-19-36-83)74(118)101-61(43-65(110)111)78(122)100-60(42-51-25-14-11-15-26-51)77(121)93-52(44-105)41-50-23-12-10-13-24-50/h10-15,23-26,44,46-49,52-62,66-67,79,98,106,123H,8-9,16-22,27-43,45,83-86H2,1-7H3,(H2,87,107)(H,91,115)(H,92,116)(H,93,121)(H,94,112)(H,95,113)(H,96,114)(H,97,117)(H,99,124)(H,100,122)(H,101,118)(H,102,125)(H,103,120)(H,104,119)(H,108,109)(H,110,111)(H4,88,89,90) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BQGBJFSYHVCAAH-UHFFFAOYSA-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 | NPA012477 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444578 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139586569 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
