Showing NP-Card for A-1437-B (NP0003512)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:44:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:46:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003512 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | A-1437-B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | A-1437-B is found in Actinoplanes friuliensis. It was first documented in 2000 (PMID: 11079804). Based on a literature review very few articles have been published on 3-{[16-(1-aminoethyl)-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-6,15,18,21,24,27,30,33-octahydroxy-4-methyl-2,12-dioxo-13-(propan-2-yl)-1,5,11,14,17,20,23,26,29,32-decaazatricyclo[32.4.0.0⁷,¹¹]Octatriaconta-5,14,17,20,23,26,29,32-octaen-3-yl]-C-hydroxycarbonimidoyl}-3-{[(3E)-1-hydroxy-12-methyltridec-3-en-1-ylidene]amino}propanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003512 (A-1437-B)
Mrv1652307012117093D
185187 0 0 0 0 999 V2000
15.6272 -0.4029 -3.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0703 0.9932 -3.0034 C 0 0 2 0 0 0 0 0 0 0 0 0
17.3943 0.9258 -2.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9942 1.6380 -2.1337 C 0 0 2 0 0 0 0 0 0 0 0 0
14.7736 0.8243 -0.8857 C 0 0 2 0 0 0 0 0 0 0 0 0
13.7253 1.3901 0.0107 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3639 1.5124 -0.5914 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8764 0.1472 -1.0314 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8229 -0.8140 0.1219 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3088 -2.1381 -0.3249 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8946 -2.1956 -0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0072 -1.2450 -0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6084 -1.5778 -1.1734 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6349 -1.3915 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0674 -0.8210 0.9903 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2869 -1.8211 -0.1444 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4385 -1.5810 1.0225 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4959 -2.8388 1.8942 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6654 -2.6759 3.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5109 -3.1882 3.0903 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1241 -1.9782 4.1967 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0728 -1.2105 0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7622 -1.3334 -0.5708 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1000 -0.7310 1.5414 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7509 -0.3828 1.2646 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5172 0.7426 0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2309 0.8416 -0.7298 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4413 1.7624 0.4968 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4820 2.0052 -0.5282 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7672 1.5265 0.1095 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9736 1.8950 1.5202 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8186 2.3416 2.3329 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5589 2.6713 1.6289 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4051 4.0808 1.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3505 4.1630 0.1268 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8990 5.2594 1.6793 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2571 5.7772 1.8190 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1297 7.2282 2.3299 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3419 8.0834 1.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4433 7.1480 3.6386 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0718 6.0751 4.1723 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1895 8.3414 4.3265 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0255 5.7974 0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5142 6.6270 -0.3027 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1528 5.1210 0.1297 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5657 5.2557 0.2535 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1451 6.5006 0.7946 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8407 6.8842 2.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2534 6.1807 2.9869 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2555 8.1523 2.5817 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1724 4.0367 0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4532 4.0580 2.1765 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4529 2.8420 0.2376 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2720 2.7422 -0.9704 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6774 2.5417 -0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2572 3.5811 -0.0578 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3716 1.3124 -0.6343 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.1418 0.4426 -1.7609 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.3764 1.2121 -3.0581 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.7475 1.7367 -3.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6378 1.6130 -2.2662 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1064 2.4339 -4.2894 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9155 -0.8060 -1.7364 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8795 -0.8597 -2.5975 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7024 -1.9115 -0.8838 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.5134 -1.8552 0.5210 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1235 -1.6553 0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0190 -1.0880 2.1332 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9391 -1.9836 0.3634 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5728 -3.2714 -0.2585 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1679 -4.2705 0.7476 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3570 -4.4770 1.6827 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9927 -5.5573 0.1052 N 0 0 1 0 0 0 0 0 0 0 0 0
-5.6707 -3.0081 -1.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3561 -2.5486 -2.4139 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3114 -3.1266 -1.6104 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3607 -4.1110 -1.8990 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6310 -5.0284 -3.0857 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.6792 -4.8403 -0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8476 -5.7248 -1.3630 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6791 -4.8437 0.5453 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8758 -6.0717 1.3972 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7414 -5.9299 2.4091 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1876 -4.5120 2.1987 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4850 -3.9107 1.5870 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4497 -2.4931 1.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5797 -1.9406 1.1465 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3959 -1.5610 1.5294 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0930 -1.6195 0.8998 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1635 -1.8796 -0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5192 -0.3295 -3.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1250 -0.6609 -4.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8680 -1.0858 -2.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1807 1.5977 -3.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4158 1.5177 -1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5570 -0.1470 -1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2418 1.2774 -2.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1039 1.7506 -2.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3715 2.6508 -1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7469 0.8453 -0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5725 -0.2242 -1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0346 2.4259 0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6953 0.8139 0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3003 2.2424 -1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6379 1.8538 0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9326 0.1848 -1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6518 -0.3114 -1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8670 -0.9655 0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2227 -0.3976 0.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5477 -2.9351 0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9489 -2.4375 -1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5409 -3.1836 -1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2360 -0.2883 -0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3839 -0.7996 -1.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5719 -2.5453 -1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9686 -2.2770 -1.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9012 -0.7964 1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1701 -3.6752 1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5470 -2.9444 2.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7324 -1.1767 4.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4684 -0.6004 2.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2845 -0.0973 2.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5020 3.0839 -0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3057 1.4891 -1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6376 1.8789 -0.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8163 0.4163 0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7123 2.7572 1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5694 1.0860 2.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1059 3.1273 3.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5715 1.4711 3.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3149 2.4444 2.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1378 5.9499 2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8145 5.2757 2.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1077 7.6714 2.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6393 7.4777 0.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0395 8.6829 0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7839 8.8206 1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8970 9.0430 4.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9288 4.2394 -0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0449 5.1604 -0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9334 7.3430 0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2892 6.4640 0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0787 8.2756 3.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0364 1.9412 0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8905 1.8921 -1.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2459 3.6752 -1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0379 1.0787 0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.1691 -1.1177 1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1641 -1.2603 0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5616 -3.6572 -0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3328 -4.0006 1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2443 -4.6415 1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1428 -5.4622 2.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9999 -3.4833 -4.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6336 -6.6370 -2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8403 -6.0210 1.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6836 -6.9955 0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1197 -5.9920 3.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9426 -6.6556 2.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4392 -4.6244 1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8970 -4.0179 3.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2343 -4.2106 2.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5228 -0.6796 2.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4772 -2.4544 1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4721 -2.7865 -0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1261 -1.0665 -1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2066 -2.2632 -0.8084 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
2 4 1 0 0 0 0
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91 92 1 0 0 0 0
91 25 1 0 0 0 0
33 28 1 0 0 0 0
87 83 1 0 0 0 0
1 93 1 0 0 0 0
1 94 1 0 0 0 0
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2 96 1 6 0 0 0
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8108 1 0 0 0 0
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92185 1 0 0 0 0
M END
3D MOL for NP0003512 (A-1437-B)
RDKit 3D
185187 0 0 0 0 0 0 0 0999 V2000
15.6272 -0.4029 -3.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0703 0.9932 -3.0034 C 0 0 2 0 0 0 0 0 0 0 0 0
17.3943 0.9258 -2.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9942 1.6380 -2.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7736 0.8243 -0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7253 1.3901 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3639 1.5124 -0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8764 0.1472 -1.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8229 -0.8140 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3088 -2.1381 -0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8946 -2.1956 -0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0072 -1.2450 -0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0
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92184 1 0
92185 1 0
M END
3D SDF for NP0003512 (A-1437-B)
Mrv1652307012117093D
185187 0 0 0 0 999 V2000
15.6272 -0.4029 -3.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0703 0.9932 -3.0034 C 0 0 2 0 0 0 0 0 0 0 0 0
17.3943 0.9258 -2.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9942 1.6380 -2.1337 C 0 0 2 0 0 0 0 0 0 0 0 0
14.7736 0.8243 -0.8857 C 0 0 2 0 0 0 0 0 0 0 0 0
13.7253 1.3901 0.0107 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3639 1.5124 -0.5914 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8764 0.1472 -1.0314 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8229 -0.8140 0.1219 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3088 -2.1381 -0.3249 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8946 -2.1956 -0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0072 -1.2450 -0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6084 -1.5778 -1.1734 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6349 -1.3915 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0674 -0.8210 0.9903 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2869 -1.8211 -0.1444 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4385 -1.5810 1.0225 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4959 -2.8388 1.8942 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6654 -2.6759 3.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5109 -3.1882 3.0903 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1241 -1.9782 4.1967 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0728 -1.2105 0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7509 -0.3828 1.2646 C 0 0 1 0 0 0 0 0 0 0 0 0
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-5.9927 -5.5573 0.1052 N 0 0 1 0 0 0 0 0 0 0 0 0
-5.6707 -3.0081 -1.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3561 -2.5486 -2.4139 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3114 -3.1266 -1.6104 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3607 -4.1110 -1.8990 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6310 -5.0284 -3.0857 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7542 -4.2914 -4.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8030 -5.9498 -2.8981 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6792 -4.8403 -0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8476 -5.7248 -1.3630 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6791 -4.8437 0.5453 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8758 -6.0717 1.3972 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7414 -5.9299 2.4091 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1876 -4.5120 2.1987 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4850 -3.9107 1.5870 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4497 -2.4931 1.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5797 -1.9406 1.1465 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3959 -1.5610 1.5294 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0930 -1.6195 0.8998 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1635 -1.8796 -0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5192 -0.3295 -3.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1250 -0.6609 -4.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8680 -1.0858 -2.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1807 1.5977 -3.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4158 1.5177 -1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5570 -0.1470 -1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2418 1.2774 -2.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1039 1.7506 -2.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3715 2.6508 -1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7469 0.8453 -0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5725 -0.2242 -1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0346 2.4259 0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6953 0.8139 0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3003 2.2424 -1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6379 1.8538 0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9326 0.1848 -1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6518 -0.3114 -1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8670 -0.9655 0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2227 -0.3976 0.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5477 -2.9351 0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9489 -2.4375 -1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5409 -3.1836 -1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2360 -0.2883 -0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3839 -0.7996 -1.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5719 -2.5453 -1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9686 -2.2770 -1.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9012 -0.7964 1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1701 -3.6752 1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5470 -2.9444 2.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7324 -1.1767 4.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4684 -0.6004 2.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2845 -0.0973 2.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5020 3.0839 -0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3057 1.4891 -1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6376 1.8789 -0.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8163 0.4163 0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7123 2.7572 1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5694 1.0860 2.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1059 3.1273 3.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5715 1.4711 3.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3149 2.4444 2.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1378 5.9499 2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8145 5.2757 2.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1077 7.6714 2.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6393 7.4777 0.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0395 8.6829 0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7839 8.8206 1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8970 9.0430 4.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9288 4.2394 -0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0449 5.1604 -0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9334 7.3430 0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2892 6.4640 0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0787 8.2756 3.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0364 1.9412 0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8905 1.8921 -1.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2459 3.6752 -1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0379 1.0787 0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0425 0.1715 -1.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6136 1.9851 -3.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2577 0.4609 -3.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8078 1.9949 -4.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6957 -2.8690 -1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8261 -2.8413 0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1691 -1.1177 1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1641 -1.2603 0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5616 -3.6572 -0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3328 -4.0006 1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2443 -4.6415 1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1428 -5.4622 2.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4118 -3.7385 2.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9762 -6.2997 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8208 -5.6796 -0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8301 -2.1184 -1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4374 -3.5379 -2.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7466 -5.7254 -3.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4953 -5.0130 -5.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9999 -3.4833 -4.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7797 -3.9512 -4.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0692 -6.4897 -3.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6951 -5.3401 -2.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6336 -6.6370 -2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8403 -6.0210 1.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6836 -6.9955 0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1197 -5.9920 3.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9426 -6.6556 2.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4392 -4.6244 1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8970 -4.0179 3.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2343 -4.2106 2.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5228 -0.6796 2.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4772 -2.4544 1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4721 -2.7865 -0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1261 -1.0665 -1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2066 -2.2632 -0.8084 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
2 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 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
17 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
26 28 1 0 0 0 0
28 29 1 0 0 0 0
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
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
37 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
46 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
58 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
70 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
78 80 1 0 0 0 0
77 81 1 0 0 0 0
81 82 2 0 0 0 0
81 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 2 0 0 0 0
88 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
91 25 1 0 0 0 0
33 28 1 0 0 0 0
87 83 1 0 0 0 0
1 93 1 0 0 0 0
1 94 1 0 0 0 0
1 95 1 0 0 0 0
2 96 1 6 0 0 0
3 97 1 0 0 0 0
3 98 1 0 0 0 0
3 99 1 0 0 0 0
4100 1 0 0 0 0
4101 1 0 0 0 0
5102 1 0 0 0 0
5103 1 0 0 0 0
6104 1 0 0 0 0
6105 1 0 0 0 0
7106 1 0 0 0 0
7107 1 0 0 0 0
8108 1 0 0 0 0
8109 1 0 0 0 0
9110 1 0 0 0 0
9111 1 0 0 0 0
10112 1 0 0 0 0
10113 1 0 0 0 0
11114 1 0 0 0 0
12115 1 0 0 0 0
13116 1 0 0 0 0
13117 1 0 0 0 0
16118 1 0 0 0 0
17119 1 1 0 0 0
18120 1 0 0 0 0
18121 1 0 0 0 0
21122 1 0 0 0 0
24123 1 0 0 0 0
25124 1 1 0 0 0
29125 1 0 0 0 0
29126 1 0 0 0 0
30127 1 0 0 0 0
30128 1 0 0 0 0
31129 1 0 0 0 0
31130 1 0 0 0 0
32131 1 0 0 0 0
32132 1 0 0 0 0
33133 1 1 0 0 0
36134 1 0 0 0 0
37135 1 1 0 0 0
38136 1 1 0 0 0
39137 1 0 0 0 0
39138 1 0 0 0 0
39139 1 0 0 0 0
42140 1 0 0 0 0
45141 1 0 0 0 0
46142 1 6 0 0 0
47143 1 0 0 0 0
47144 1 0 0 0 0
50145 1 0 0 0 0
53146 1 0 0 0 0
54147 1 0 0 0 0
54148 1 0 0 0 0
57149 1 0 0 0 0
58150 1 6 0 0 0
59151 1 0 0 0 0
59152 1 0 0 0 0
62153 1 0 0 0 0
65154 1 0 0 0 0
66155 1 0 0 0 0
66156 1 0 0 0 0
69157 1 0 0 0 0
70158 1 6 0 0 0
71159 1 1 0 0 0
72160 1 0 0 0 0
72161 1 0 0 0 0
72162 1 0 0 0 0
73163 1 0 0 0 0
73164 1 0 0 0 0
76165 1 0 0 0 0
77166 1 6 0 0 0
78167 1 6 0 0 0
79168 1 0 0 0 0
79169 1 0 0 0 0
79170 1 0 0 0 0
80171 1 0 0 0 0
80172 1 0 0 0 0
80173 1 0 0 0 0
84174 1 0 0 0 0
84175 1 0 0 0 0
85176 1 0 0 0 0
85177 1 0 0 0 0
86178 1 0 0 0 0
86179 1 0 0 0 0
87180 1 1 0 0 0
90181 1 0 0 0 0
91182 1 1 0 0 0
92183 1 0 0 0 0
92184 1 0 0 0 0
92185 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003512
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])[C@@]([H])(N([H])C(=O)C([H])([H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@@]1([H])C(=O)N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]2([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])[C@@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(N([H])[H])C([H])([H])[H])C([H])([H])C(=O)O[H])C([H])([H])C(=O)O[H])[C@@]([H])(C(=O)O[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C59H93N13O20/c1-30(2)19-14-12-10-8-9-11-13-15-22-40(73)64-37(27-45(80)81)52(84)70-49-34(7)63-53(85)39-21-18-24-72(39)57(89)46(31(3)4)68-56(88)48(33(6)60)67-42(75)29-62-50(82)35(25-43(76)77)65-41(74)28-61-51(83)36(26-44(78)79)66-55(87)47(32(5)59(91)92)69-54(86)38-20-16-17-23-71(38)58(49)90/h13,15,30-39,46-49H,8-12,14,16-29,60H2,1-7H3,(H,61,83)(H,62,82)(H,63,85)(H,64,73)(H,65,74)(H,66,87)(H,67,75)(H,68,88)(H,69,86)(H,70,84)(H,76,77)(H,78,79)(H,80,81)(H,91,92)/b15-13+/t32-,33+,34-,35+,36+,37+,38+,39-,46+,47-,48+,49+/m0/s1
> <INCHI_KEY>
BYWOWQCRVFUOLF-FYWRMAATSA-N
> <FORMULA>
C59H93N13O20
> <MOLECULAR_WEIGHT>
1304.464
> <EXACT_MASS>
1303.665982447
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
185
> <JCHEM_AVERAGE_POLARIZABILITY>
134.97625833358578
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R)-3-{[(3R,4S,7S,13R,16R,22R,28R,31S,34R)-16-[(1R)-1-aminoethyl]-31-[(1S)-1-carboxyethyl]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-(propan-2-yl)-1,5,11,14,17,20,23,26,29,32-decaazatricyclo[32.4.0.0^{7,11}]octatriacontan-3-yl]carbamoyl}-3-[(3E)-12-methyltridec-3-enamido]propanoic acid
> <ALOGPS_LOGP>
-0.35
> <JCHEM_LOGP>
-6.348436976680781
> <ALOGPS_LOGS>
-4.83
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
3.4305193358465997
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.990934882667793
> <JCHEM_PKA_STRONGEST_BASIC>
8.326428117558383
> <JCHEM_POLAR_SURFACE_AREA>
506.83999999999975
> <JCHEM_REFRACTIVITY>
319.9604000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.91e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-{[(3R,4S,7S,13R,16R,22R,28R,31S,34R)-16-[(1R)-1-aminoethyl]-31-[(1S)-1-carboxyethyl]-22,28-bis(carboxymethyl)-13-isopropyl-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-1,5,11,14,17,20,23,26,29,32-decaazatricyclo[32.4.0.0^{7,11}]octatriacontan-3-yl]carbamoyl}-3-[(3E)-12-methyltridec-3-enamido]propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003512 (A-1437-B)
RDKit 3D
185187 0 0 0 0 0 0 0 0999 V2000
15.6272 -0.4029 -3.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0703 0.9932 -3.0034 C 0 0 2 0 0 0 0 0 0 0 0 0
17.3943 0.9258 -2.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9942 1.6380 -2.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7736 0.8243 -0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7253 1.3901 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3639 1.5124 -0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8764 0.1472 -1.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8229 -0.8140 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3088 -2.1381 -0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8946 -2.1956 -0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0072 -1.2450 -0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6084 -1.5778 -1.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6349 -1.3915 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0674 -0.8210 0.9903 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2869 -1.8211 -0.1444 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4385 -1.5810 1.0225 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4959 -2.8388 1.8942 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6654 -2.6759 3.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5109 -3.1882 3.0903 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1241 -1.9782 4.1967 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0728 -1.2105 0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7622 -1.3334 -0.5708 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1000 -0.7310 1.5414 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7509 -0.3828 1.2646 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5172 0.7426 0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2309 0.8416 -0.7298 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4413 1.7624 0.4968 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4820 2.0052 -0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7672 1.5265 0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9736 1.8950 1.5202 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8186 2.3416 2.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5589 2.6713 1.6289 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4051 4.0808 1.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3505 4.1630 0.1268 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8990 5.2594 1.6793 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2571 5.7772 1.8190 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1297 7.2282 2.3299 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3419 8.0834 1.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4433 7.1480 3.6386 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0718 6.0751 4.1723 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1895 8.3414 4.3265 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0255 5.7974 0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5142 6.6270 -0.3027 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5657 5.2557 0.2535 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0003512 (A-1437-B)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 15.627 -0.403 -3.397 0.00 0.00 C+0 HETATM 2 C UNK 0 16.070 0.993 -3.003 0.00 0.00 C+0 HETATM 3 C UNK 0 17.394 0.926 -2.270 0.00 0.00 C+0 HETATM 4 C UNK 0 14.994 1.638 -2.134 0.00 0.00 C+0 HETATM 5 C UNK 0 14.774 0.824 -0.886 0.00 0.00 C+0 HETATM 6 C UNK 0 13.725 1.390 0.011 0.00 0.00 C+0 HETATM 7 C UNK 0 12.364 1.512 -0.591 0.00 0.00 C+0 HETATM 8 C UNK 0 11.876 0.147 -1.031 0.00 0.00 C+0 HETATM 9 C UNK 0 11.823 -0.814 0.122 0.00 0.00 C+0 HETATM 10 C UNK 0 11.309 -2.138 -0.325 0.00 0.00 C+0 HETATM 11 C UNK 0 9.895 -2.196 -0.734 0.00 0.00 C+0 HETATM 12 C UNK 0 9.007 -1.245 -0.680 0.00 0.00 C+0 HETATM 13 C UNK 0 7.608 -1.578 -1.173 0.00 0.00 C+0 HETATM 14 C UNK 0 6.635 -1.391 -0.064 0.00 0.00 C+0 HETATM 15 O UNK 0 7.067 -0.821 0.990 0.00 0.00 O+0 HETATM 16 N UNK 0 5.287 -1.821 -0.144 0.00 0.00 N+0 HETATM 17 C UNK 0 4.439 -1.581 1.022 0.00 0.00 C+0 HETATM 18 C UNK 0 4.496 -2.839 1.894 0.00 0.00 C+0 HETATM 19 C UNK 0 3.665 -2.676 3.086 0.00 0.00 C+0 HETATM 20 O UNK 0 2.511 -3.188 3.090 0.00 0.00 O+0 HETATM 21 O UNK 0 4.124 -1.978 4.197 0.00 0.00 O+0 HETATM 22 C UNK 0 3.073 -1.210 0.640 0.00 0.00 C+0 HETATM 23 O UNK 0 2.762 -1.333 -0.571 0.00 0.00 O+0 HETATM 24 N UNK 0 2.100 -0.731 1.541 0.00 0.00 N+0 HETATM 25 C UNK 0 0.751 -0.383 1.265 0.00 0.00 C+0 HETATM 26 C UNK 0 0.517 0.743 0.338 0.00 0.00 C+0 HETATM 27 O UNK 0 1.231 0.842 -0.730 0.00 0.00 O+0 HETATM 28 N UNK 0 -0.441 1.762 0.497 0.00 0.00 N+0 HETATM 29 C UNK 0 -1.482 2.005 -0.528 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.767 1.527 0.110 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.974 1.895 1.520 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.819 2.342 2.333 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.559 2.671 1.629 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.405 4.081 1.184 0.00 0.00 C+0 HETATM 35 O UNK 0 0.351 4.163 0.127 0.00 0.00 O+0 HETATM 36 N UNK 0 -0.899 5.259 1.679 0.00 0.00 N+0 HETATM 37 C UNK 0 -2.257 5.777 1.819 0.00 0.00 C+0 HETATM 38 C UNK 0 -2.130 7.228 2.330 0.00 0.00 C+0 HETATM 39 C UNK 0 -1.342 8.083 1.362 0.00 0.00 C+0 HETATM 40 C UNK 0 -1.443 7.148 3.639 0.00 0.00 C+0 HETATM 41 O UNK 0 -1.072 6.075 4.172 0.00 0.00 O+0 HETATM 42 O UNK 0 -1.190 8.341 4.327 0.00 0.00 O+0 HETATM 43 C UNK 0 -3.026 5.797 0.563 0.00 0.00 C+0 HETATM 44 O UNK 0 -2.514 6.627 -0.303 0.00 0.00 O+0 HETATM 45 N UNK 0 -4.153 5.121 0.130 0.00 0.00 N+0 HETATM 46 C UNK 0 -5.566 5.256 0.254 0.00 0.00 C+0 HETATM 47 C UNK 0 -6.145 6.501 0.795 0.00 0.00 C+0 HETATM 48 C UNK 0 -5.841 6.884 2.172 0.00 0.00 C+0 HETATM 49 O UNK 0 -5.253 6.181 2.987 0.00 0.00 O+0 HETATM 50 O UNK 0 -6.255 8.152 2.582 0.00 0.00 O+0 HETATM 51 C UNK 0 -6.172 4.037 0.931 0.00 0.00 C+0 HETATM 52 O UNK 0 -6.453 4.058 2.176 0.00 0.00 O+0 HETATM 53 N UNK 0 -6.453 2.842 0.238 0.00 0.00 N+0 HETATM 54 C UNK 0 -7.272 2.742 -0.970 0.00 0.00 C+0 HETATM 55 C UNK 0 -8.677 2.542 -0.540 0.00 0.00 C+0 HETATM 56 O UNK 0 -9.257 3.581 -0.058 0.00 0.00 O+0 HETATM 57 N UNK 0 -9.372 1.312 -0.634 0.00 0.00 N+0 HETATM 58 C UNK 0 -9.142 0.443 -1.761 0.00 0.00 C+0 HETATM 59 C UNK 0 -9.376 1.212 -3.058 0.00 0.00 C+0 HETATM 60 C UNK 0 -10.748 1.737 -3.143 0.00 0.00 C+0 HETATM 61 O UNK 0 -11.638 1.613 -2.266 0.00 0.00 O+0 HETATM 62 O UNK 0 -11.106 2.434 -4.289 0.00 0.00 O+0 HETATM 63 C UNK 0 -9.915 -0.806 -1.736 0.00 0.00 C+0 HETATM 64 O UNK 0 -10.880 -0.860 -2.598 0.00 0.00 O+0 HETATM 65 N UNK 0 -9.702 -1.912 -0.884 0.00 0.00 N+0 HETATM 66 C UNK 0 -9.513 -1.855 0.521 0.00 0.00 C+0 HETATM 67 C UNK 0 -8.123 -1.655 0.981 0.00 0.00 C+0 HETATM 68 O UNK 0 -8.019 -1.088 2.133 0.00 0.00 O+0 HETATM 69 N UNK 0 -6.939 -1.984 0.363 0.00 0.00 N+0 HETATM 70 C UNK 0 -6.573 -3.271 -0.259 0.00 0.00 C+0 HETATM 71 C UNK 0 -6.168 -4.271 0.748 0.00 0.00 C+0 HETATM 72 C UNK 0 -7.357 -4.477 1.683 0.00 0.00 C+0 HETATM 73 N UNK 0 -5.993 -5.557 0.105 0.00 0.00 N+0 HETATM 74 C UNK 0 -5.671 -3.008 -1.392 0.00 0.00 C+0 HETATM 75 O UNK 0 -6.356 -2.549 -2.414 0.00 0.00 O+0 HETATM 76 N UNK 0 -4.311 -3.127 -1.610 0.00 0.00 N+0 HETATM 77 C UNK 0 -3.361 -4.111 -1.899 0.00 0.00 C+0 HETATM 78 C UNK 0 -3.631 -5.028 -3.086 0.00 0.00 C+0 HETATM 79 C UNK 0 -3.754 -4.291 -4.378 0.00 0.00 C+0 HETATM 80 C UNK 0 -4.803 -5.950 -2.898 0.00 0.00 C+0 HETATM 81 C UNK 0 -2.679 -4.840 -0.825 0.00 0.00 C+0 HETATM 82 O UNK 0 -1.848 -5.725 -1.363 0.00 0.00 O+0 HETATM 83 N UNK 0 -2.679 -4.844 0.545 0.00 0.00 N+0 HETATM 84 C UNK 0 -2.876 -6.072 1.397 0.00 0.00 C+0 HETATM 85 C UNK 0 -1.741 -5.930 2.409 0.00 0.00 C+0 HETATM 86 C UNK 0 -1.188 -4.512 2.199 0.00 0.00 C+0 HETATM 87 C UNK 0 -2.485 -3.911 1.587 0.00 0.00 C+0 HETATM 88 C UNK 0 -2.450 -2.493 1.429 0.00 0.00 C+0 HETATM 89 O UNK 0 -3.580 -1.941 1.147 0.00 0.00 O+0 HETATM 90 N UNK 0 -1.396 -1.561 1.529 0.00 0.00 N+0 HETATM 91 C UNK 0 -0.093 -1.619 0.900 0.00 0.00 C+0 HETATM 92 C UNK 0 -0.164 -1.880 -0.558 0.00 0.00 C+0 HETATM 93 H UNK 0 14.519 -0.330 -3.549 0.00 0.00 H+0 HETATM 94 H UNK 0 16.125 -0.661 -4.350 0.00 0.00 H+0 HETATM 95 H UNK 0 15.868 -1.086 -2.565 0.00 0.00 H+0 HETATM 96 H UNK 0 16.181 1.598 -3.914 0.00 0.00 H+0 HETATM 97 H UNK 0 17.416 1.518 -1.348 0.00 0.00 H+0 HETATM 98 H UNK 0 17.557 -0.147 -1.970 0.00 0.00 H+0 HETATM 99 H UNK 0 18.242 1.277 -2.892 0.00 0.00 H+0 HETATM 100 H UNK 0 14.104 1.751 -2.761 0.00 0.00 H+0 HETATM 101 H UNK 0 15.371 2.651 -1.835 0.00 0.00 H+0 HETATM 102 H UNK 0 15.747 0.845 -0.336 0.00 0.00 H+0 HETATM 103 H UNK 0 14.572 -0.224 -1.176 0.00 0.00 H+0 HETATM 104 H UNK 0 14.035 2.426 0.337 0.00 0.00 H+0 HETATM 105 H UNK 0 13.695 0.814 0.953 0.00 0.00 H+0 HETATM 106 H UNK 0 12.300 2.242 -1.406 0.00 0.00 H+0 HETATM 107 H UNK 0 11.638 1.854 0.189 0.00 0.00 H+0 HETATM 108 H UNK 0 10.933 0.185 -1.565 0.00 0.00 H+0 HETATM 109 H UNK 0 12.652 -0.311 -1.744 0.00 0.00 H+0 HETATM 110 H UNK 0 12.867 -0.966 0.489 0.00 0.00 H+0 HETATM 111 H UNK 0 11.223 -0.398 0.966 0.00 0.00 H+0 HETATM 112 H UNK 0 11.548 -2.935 0.436 0.00 0.00 H+0 HETATM 113 H UNK 0 11.949 -2.438 -1.202 0.00 0.00 H+0 HETATM 114 H UNK 0 9.541 -3.184 -1.141 0.00 0.00 H+0 HETATM 115 H UNK 0 9.236 -0.288 -0.282 0.00 0.00 H+0 HETATM 116 H UNK 0 7.384 -0.800 -1.940 0.00 0.00 H+0 HETATM 117 H UNK 0 7.572 -2.545 -1.657 0.00 0.00 H+0 HETATM 118 H UNK 0 4.969 -2.277 -1.007 0.00 0.00 H+0 HETATM 119 H UNK 0 4.901 -0.796 1.623 0.00 0.00 H+0 HETATM 120 H UNK 0 4.170 -3.675 1.253 0.00 0.00 H+0 HETATM 121 H UNK 0 5.547 -2.944 2.223 0.00 0.00 H+0 HETATM 122 H UNK 0 4.732 -1.177 4.129 0.00 0.00 H+0 HETATM 123 H UNK 0 2.468 -0.600 2.542 0.00 0.00 H+0 HETATM 124 H UNK 0 0.285 -0.097 2.274 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.502 3.084 -0.718 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.306 1.489 -1.461 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.638 1.879 -0.515 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.816 0.416 0.013 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.712 2.757 1.532 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.569 1.086 2.060 0.00 0.00 H+0 HETATM 131 H UNK 0 -2.106 3.127 3.102 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.571 1.471 3.028 0.00 0.00 H+0 HETATM 133 H UNK 0 0.315 2.444 2.335 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.138 5.950 2.034 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.814 5.276 2.600 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.108 7.671 2.439 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.639 7.478 0.795 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.039 8.683 0.739 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.784 8.821 1.979 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.897 9.043 4.446 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.929 4.239 -0.528 0.00 0.00 H+0 HETATM 142 H UNK 0 -6.045 5.160 -0.799 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.933 7.343 0.072 0.00 0.00 H+0 HETATM 144 H UNK 0 -7.289 6.464 0.754 0.00 0.00 H+0 HETATM 145 H UNK 0 -7.079 8.276 3.182 0.00 0.00 H+0 HETATM 146 H UNK 0 -6.036 1.941 0.632 0.00 0.00 H+0 HETATM 147 H UNK 0 -6.891 1.892 -1.572 0.00 0.00 H+0 HETATM 148 H UNK 0 -7.246 3.675 -1.565 0.00 0.00 H+0 HETATM 149 H UNK 0 -10.038 1.079 0.131 0.00 0.00 H+0 HETATM 150 H UNK 0 -8.043 0.172 -1.764 0.00 0.00 H+0 HETATM 151 H UNK 0 -8.614 1.985 -3.233 0.00 0.00 H+0 HETATM 152 H UNK 0 -9.258 0.461 -3.879 0.00 0.00 H+0 HETATM 153 H UNK 0 -11.808 1.995 -4.876 0.00 0.00 H+0 HETATM 154 H UNK 0 -9.696 -2.869 -1.348 0.00 0.00 H+0 HETATM 155 H UNK 0 -9.826 -2.841 0.998 0.00 0.00 H+0 HETATM 156 H UNK 0 -10.169 -1.118 1.034 0.00 0.00 H+0 HETATM 157 H UNK 0 -6.164 -1.260 0.304 0.00 0.00 H+0 HETATM 158 H UNK 0 -7.562 -3.657 -0.653 0.00 0.00 H+0 HETATM 159 H UNK 0 -5.333 -4.001 1.385 0.00 0.00 H+0 HETATM 160 H UNK 0 -8.244 -4.641 1.077 0.00 0.00 H+0 HETATM 161 H UNK 0 -7.143 -5.462 2.198 0.00 0.00 H+0 HETATM 162 H UNK 0 -7.412 -3.739 2.476 0.00 0.00 H+0 HETATM 163 H UNK 0 -5.976 -6.300 0.838 0.00 0.00 H+0 HETATM 164 H UNK 0 -6.821 -5.680 -0.542 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.830 -2.118 -1.552 0.00 0.00 H+0 HETATM 166 H UNK 0 -2.437 -3.538 -2.364 0.00 0.00 H+0 HETATM 167 H UNK 0 -2.747 -5.725 -3.208 0.00 0.00 H+0 HETATM 168 H UNK 0 -3.495 -5.013 -5.206 0.00 0.00 H+0 HETATM 169 H UNK 0 -3.000 -3.483 -4.467 0.00 0.00 H+0 HETATM 170 H UNK 0 -4.780 -3.951 -4.614 0.00 0.00 H+0 HETATM 171 H UNK 0 -5.069 -6.490 -3.831 0.00 0.00 H+0 HETATM 172 H UNK 0 -5.695 -5.340 -2.651 0.00 0.00 H+0 HETATM 173 H UNK 0 -4.634 -6.637 -2.049 0.00 0.00 H+0 HETATM 174 H UNK 0 -3.840 -6.021 1.898 0.00 0.00 H+0 HETATM 175 H UNK 0 -2.684 -6.995 0.880 0.00 0.00 H+0 HETATM 176 H UNK 0 -2.120 -5.992 3.450 0.00 0.00 H+0 HETATM 177 H UNK 0 -0.943 -6.656 2.269 0.00 0.00 H+0 HETATM 178 H UNK 0 -0.439 -4.624 1.412 0.00 0.00 H+0 HETATM 179 H UNK 0 -0.897 -4.018 3.115 0.00 0.00 H+0 HETATM 180 H UNK 0 -3.234 -4.211 2.424 0.00 0.00 H+0 HETATM 181 H UNK 0 -1.523 -0.680 2.138 0.00 0.00 H+0 HETATM 182 H UNK 0 0.477 -2.454 1.413 0.00 0.00 H+0 HETATM 183 H UNK 0 0.472 -2.787 -0.786 0.00 0.00 H+0 HETATM 184 H UNK 0 0.126 -1.067 -1.212 0.00 0.00 H+0 HETATM 185 H UNK 0 -1.207 -2.263 -0.808 0.00 0.00 H+0 CONECT 1 2 93 94 95 CONECT 2 1 3 4 96 CONECT 3 2 97 98 99 CONECT 4 2 5 100 101 CONECT 5 4 6 102 103 CONECT 6 5 7 104 105 CONECT 7 6 8 106 107 CONECT 8 7 9 108 109 CONECT 9 8 10 110 111 CONECT 10 9 11 112 113 CONECT 11 10 12 114 CONECT 12 11 13 115 CONECT 13 12 14 116 117 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 118 CONECT 17 16 18 22 119 CONECT 18 17 19 120 121 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 122 CONECT 22 17 23 24 CONECT 23 22 CONECT 24 22 25 123 CONECT 25 24 26 91 124 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 33 CONECT 29 28 30 125 126 CONECT 30 29 31 127 128 CONECT 31 30 32 129 130 CONECT 32 31 33 131 132 CONECT 33 32 34 28 133 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 134 CONECT 37 36 38 43 135 CONECT 38 37 39 40 136 CONECT 39 38 137 138 139 CONECT 40 38 41 42 CONECT 41 40 CONECT 42 40 140 CONECT 43 37 44 45 CONECT 44 43 CONECT 45 43 46 141 CONECT 46 45 47 51 142 CONECT 47 46 48 143 144 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 145 CONECT 51 46 52 53 CONECT 52 51 CONECT 53 51 54 146 CONECT 54 53 55 147 148 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 149 CONECT 58 57 59 63 150 CONECT 59 58 60 151 152 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 153 CONECT 63 58 64 65 CONECT 64 63 CONECT 65 63 66 154 CONECT 66 65 67 155 156 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 157 CONECT 70 69 71 74 158 CONECT 71 70 72 73 159 CONECT 72 71 160 161 162 CONECT 73 71 163 164 CONECT 74 70 75 76 CONECT 75 74 CONECT 76 74 77 165 CONECT 77 76 78 81 166 CONECT 78 77 79 80 167 CONECT 79 78 168 169 170 CONECT 80 78 171 172 173 CONECT 81 77 82 83 CONECT 82 81 CONECT 83 81 84 87 CONECT 84 83 85 174 175 CONECT 85 84 86 176 177 CONECT 86 85 87 178 179 CONECT 87 86 88 83 180 CONECT 88 87 89 90 CONECT 89 88 CONECT 90 88 91 181 CONECT 91 90 92 25 182 CONECT 92 91 183 184 185 CONECT 93 1 CONECT 94 1 CONECT 95 1 CONECT 96 2 CONECT 97 3 CONECT 98 3 CONECT 99 3 CONECT 100 4 CONECT 101 4 CONECT 102 5 CONECT 103 5 CONECT 104 6 CONECT 105 6 CONECT 106 7 CONECT 107 7 CONECT 108 8 CONECT 109 8 CONECT 110 9 CONECT 111 9 CONECT 112 10 CONECT 113 10 CONECT 114 11 CONECT 115 12 CONECT 116 13 CONECT 117 13 CONECT 118 16 CONECT 119 17 CONECT 120 18 CONECT 121 18 CONECT 122 21 CONECT 123 24 CONECT 124 25 CONECT 125 29 CONECT 126 29 CONECT 127 30 CONECT 128 30 CONECT 129 31 CONECT 130 31 CONECT 131 32 CONECT 132 32 CONECT 133 33 CONECT 134 36 CONECT 135 37 CONECT 136 38 CONECT 137 39 CONECT 138 39 CONECT 139 39 CONECT 140 42 CONECT 141 45 CONECT 142 46 CONECT 143 47 CONECT 144 47 CONECT 145 50 CONECT 146 53 CONECT 147 54 CONECT 148 54 CONECT 149 57 CONECT 150 58 CONECT 151 59 CONECT 152 59 CONECT 153 62 CONECT 154 65 CONECT 155 66 CONECT 156 66 CONECT 157 69 CONECT 158 70 CONECT 159 71 CONECT 160 72 CONECT 161 72 CONECT 162 72 CONECT 163 73 CONECT 164 73 CONECT 165 76 CONECT 166 77 CONECT 167 78 CONECT 168 79 CONECT 169 79 CONECT 170 79 CONECT 171 80 CONECT 172 80 CONECT 173 80 CONECT 174 84 CONECT 175 84 CONECT 176 85 CONECT 177 85 CONECT 178 86 CONECT 179 86 CONECT 180 87 CONECT 181 90 CONECT 182 91 CONECT 183 92 CONECT 184 92 CONECT 185 92 MASTER 0 0 0 0 0 0 0 0 185 0 374 0 END SMILES for NP0003512 (A-1437-B)[H]OC(=O)C([H])([H])[C@@]([H])(N([H])C(=O)C([H])([H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@@]1([H])C(=O)N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]2([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])[C@@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(N([H])[H])C([H])([H])[H])C([H])([H])C(=O)O[H])C([H])([H])C(=O)O[H])[C@@]([H])(C(=O)O[H])C([H])([H])[H] INCHI for NP0003512 (A-1437-B)InChI=1S/C59H93N13O20/c1-30(2)19-14-12-10-8-9-11-13-15-22-40(73)64-37(27-45(80)81)52(84)70-49-34(7)63-53(85)39-21-18-24-72(39)57(89)46(31(3)4)68-56(88)48(33(6)60)67-42(75)29-62-50(82)35(25-43(76)77)65-41(74)28-61-51(83)36(26-44(78)79)66-55(87)47(32(5)59(91)92)69-54(86)38-20-16-17-23-71(38)58(49)90/h13,15,30-39,46-49H,8-12,14,16-29,60H2,1-7H3,(H,61,83)(H,62,82)(H,63,85)(H,64,73)(H,65,74)(H,66,87)(H,67,75)(H,68,88)(H,69,86)(H,70,84)(H,76,77)(H,78,79)(H,80,81)(H,91,92)/b15-13+/t32-,33+,34-,35+,36+,37+,38+,39-,46+,47-,48+,49+/m0/s1 3D Structure for NP0003512 (A-1437-B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C59H93N13O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1304.4640 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1303.66598 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3R)-3-{[(3R,4S,7S,13R,16R,22R,28R,31S,34R)-16-[(1R)-1-aminoethyl]-31-[(1S)-1-carboxyethyl]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-(propan-2-yl)-1,5,11,14,17,20,23,26,29,32-decaazatricyclo[32.4.0.0^{7,11}]octatriacontan-3-yl]carbamoyl}-3-[(3E)-12-methyltridec-3-enamido]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3R)-3-{[(3R,4S,7S,13R,16R,22R,28R,31S,34R)-16-[(1R)-1-aminoethyl]-31-[(1S)-1-carboxyethyl]-22,28-bis(carboxymethyl)-13-isopropyl-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-1,5,11,14,17,20,23,26,29,32-decaazatricyclo[32.4.0.0^{7,11}]octatriacontan-3-yl]carbamoyl}-3-[(3E)-12-methyltridec-3-enamido]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)CCCCCCC\C=C\CC(=O)NC(CC(O)=O)C(=O)NC1C(C)NC(=O)C2CCCN2C(=O)C(NC(=O)C(NC(=O)CNC(=O)C(CC(O)=O)NC(=O)CNC(=O)C(CC(O)=O)NC(=O)C(NC(=O)C2CCCCN2C1=O)C(C)C(O)=O)C(C)N)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C59H93N13O20/c1-30(2)19-14-12-10-8-9-11-13-15-22-40(73)64-37(27-45(80)81)52(84)70-49-34(7)63-53(85)39-21-18-24-72(39)57(89)46(31(3)4)68-56(88)48(33(6)60)67-42(75)29-62-50(82)35(25-43(76)77)65-41(74)28-61-51(83)36(26-44(78)79)66-55(87)47(32(5)59(91)92)69-54(86)38-20-16-17-23-71(38)58(49)90/h13,15,30-39,46-49H,8-12,14,16-29,60H2,1-7H3,(H,61,83)(H,62,82)(H,63,85)(H,64,73)(H,65,74)(H,66,87)(H,67,75)(H,68,88)(H,69,86)(H,70,84)(H,76,77)(H,78,79)(H,80,81)(H,91,92)/b15-13+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BYWOWQCRVFUOLF-FYWRMAATSA-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 | NPA002355 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 57261125 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139583751 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| General References |
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