Showing NP-Card for callipeltin M (NP0025085)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 17:17:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:49:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0025085 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | callipeltin M | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | callipeltin M is found in Latrunculia sp. It was first documented in 2007 (D'Auria, M. V., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0025085 ( callipeltin M)
Mrv1652306192119173D
150151 0 0 0 0 999 V2000
-3.8300 4.5526 0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7276 4.1729 -0.2961 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8130 3.2794 0.3727 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9122 4.0961 1.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8532 3.7998 2.6624 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0284 4.5357 3.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7406 5.5713 2.9975 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5622 6.3122 3.7938 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6962 5.8827 1.6441 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1310 5.1504 0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0227 2.4934 -0.7198 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1465 1.7907 -0.1808 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4087 1.9471 -0.7176 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5945 2.5498 -1.7722 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5561 1.3556 0.1549 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7190 2.1835 1.4530 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8756 1.3097 2.6964 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5477 0.7539 3.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5252 0.4109 4.4855 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5670 0.5935 2.4452 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8497 1.2191 -0.5681 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5455 2.4448 -0.9509 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4952 0.0211 -0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6742 0.0279 -1.2708 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7251 -1.3197 -0.7201 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.0218 -3.8902 -0.4789 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0911 -4.9835 -0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7691 -4.3419 -1.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5071 -1.2350 -1.5085 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4674 -1.1600 -2.8809 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4512 -1.3522 -3.5902 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1039 -0.6798 -3.4383 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1871 -0.3651 -4.9422 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1199 0.8231 -5.2346 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2530 0.4595 -6.1991 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3238 1.4183 -6.0972 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3023 1.5034 -5.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1211 2.4969 -5.2175 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3825 0.5459 -4.2469 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0396 -1.6416 -3.1633 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5409 -1.7939 -1.9242 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0592 -1.2516 -0.9241 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8637 -2.6067 -1.8919 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1615 -2.9278 -0.5062 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4143 -3.7899 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6459 -4.6028 -0.2546 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7223 -3.7494 1.7726 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9617 -2.3875 2.2785 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1507 -1.7142 2.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0855 -2.1672 1.4945 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2142 -0.3407 2.8557 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9604 -0.0001 3.4913 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9713 -0.2038 4.8512 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9899 -0.0954 5.5683 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3652 -0.6189 5.2729 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3762 -2.0827 5.6872 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2041 -0.2511 4.0261 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5166 -1.0036 3.8712 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6065 -4.4693 2.5674 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7519 -3.7696 2.5193 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0011 -4.5728 3.9443 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8882 -3.7924 -2.8812 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1163 -4.6817 -2.6999 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9315 -3.2783 -4.2389 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0392 1.4899 -1.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5113 0.5860 -0.6189 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4783 1.6970 -2.6278 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7195 2.4698 -3.6032 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7743 1.1131 -3.0457 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6904 2.1633 -3.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6986 -0.1174 -3.9587 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4063 3.6716 0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0022 4.2838 4.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6922 3.2114 -1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2109 0.3600 0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5946 2.8385 1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8649 2.8505 1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2961 1.9221 3.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5655 0.4780 2.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3129 0.5252 5.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6551 0.0806 4.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0134 2.3263 -1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3308 2.6405 -0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8639 3.2975 -0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4186 -1.3688 0.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5648 -2.4000 -0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8384 -2.6443 -2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7648 -3.7748 0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7188 -5.9316 -0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3912 -5.1506 -1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9843 -4.7099 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4708 -5.3491 -0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9211 -3.6860 -1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9363 -4.3595 -2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6103 -1.1948 -1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8375 0.2389 -2.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1840 -0.1116 -5.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4935 -1.2608 -5.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5257 1.2325 -4.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5337 1.6391 -5.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6347 -0.5524 -6.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8637 0.4673 -7.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3320 2.1829 -6.7607 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7853 2.3771 -4.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7103 -0.2144 -4.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0225 0.5843 -3.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4153 -2.0950 -3.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8820 -2.3787 -0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6616 -4.3001 1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2280 -1.9364 2.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4248 0.4143 2.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1072 0.2635 2.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6735 0.0040 6.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3659 -2.3810 6.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0966 -2.7466 4.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6621 -2.2581 6.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4623 0.8142 4.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0495 -0.6648 2.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3755 -2.0853 3.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1646 -0.8183 4.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4953 -5.4922 2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7291 -2.8055 3.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0999 -3.6100 1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5013 -4.3750 3.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3370 -5.1238 4.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9754 -4.3920 -2.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0374 -4.1004 -2.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1394 -5.4648 -3.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1311 -5.1676 -1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9916 -4.0654 -4.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0148 3.5197 -3.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9193 2.1084 -4.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
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48 60 1 0 0 0 0
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27 29 1 0 0 0 0
72 73 2 0 0 0 0
44 45 1 0 0 0 0
11 12 1 0 0 0 0
52123 1 6 0 0 0
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48121 1 6 0 0 0
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62137 1 0 0 0 0
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61135 1 0 0 0 0
61136 1 0 0 0 0
45120 1 0 0 0 0
44119 1 6 0 0 0
41118 1 0 0 0 0
63138 1 6 0 0 0
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74150 1 0 0 0 0
M END
3D MOL for NP0025085 ( callipeltin M)
RDKit 3D
150151 0 0 0 0 0 0 0 0999 V2000
-3.8300 4.5526 0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7276 4.1729 -0.2961 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8130 3.2794 0.3727 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9122 4.0961 1.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8532 3.7998 2.6624 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0284 4.5357 3.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7406 5.5713 2.9975 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5622 6.3122 3.7938 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6962 5.8827 1.6441 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1310 5.1504 0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0227 2.4934 -0.7198 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1465 1.7907 -0.1808 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4087 1.9471 -0.7176 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5945 2.5498 -1.7722 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5561 1.3556 0.1549 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7190 2.1835 1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8756 1.3097 2.6964 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5477 0.7539 3.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5252 0.4109 4.4855 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5670 0.5935 2.4452 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8497 1.2191 -0.5681 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5455 2.4448 -0.9509 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4952 0.0211 -0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6742 0.0279 -1.2708 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7251 -1.3197 -0.7201 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6005 -2.5553 -0.9976 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0218 -3.8902 -0.4789 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0911 -4.9835 -0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7691 -4.3419 -1.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5071 -1.2350 -1.5085 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4674 -1.1600 -2.8809 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4512 -1.3522 -3.5902 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1039 -0.6798 -3.4383 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1871 -0.3651 -4.9422 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1199 0.8231 -5.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2530 0.4595 -6.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3238 1.4183 -6.0972 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3023 1.5034 -5.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4143 -3.7899 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6459 -4.6028 -0.2546 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7223 -3.7494 1.7726 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9617 -2.3875 2.2785 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1507 -1.7142 2.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0855 -2.1672 1.4945 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2142 -0.3407 2.8557 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9604 -0.0001 3.4913 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9713 -0.2038 4.8512 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2041 -0.2511 4.0261 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5166 -1.0036 3.8712 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6065 -4.4693 2.5674 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7519 -3.7696 2.5193 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0011 -4.5728 3.9443 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8882 -3.7924 -2.8812 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1163 -4.6817 -2.6999 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0392 1.4899 -1.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0025085 ( callipeltin M)
Mrv1652306192119173D
150151 0 0 0 0 999 V2000
-3.8300 4.5526 0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
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53 52 1 0 0 0 0
26 27 1 0 0 0 0
54 55 2 0 0 0 0
63 64 1 0 0 0 0
58 59 1 0 0 0 0
27 28 1 0 0 0 0
56 57 1 0 0 0 0
48 46 1 0 0 0 0
72 74 1 0 0 0 0
27 29 1 0 0 0 0
72 73 2 0 0 0 0
44 45 1 0 0 0 0
11 12 1 0 0 0 0
52123 1 6 0 0 0
49122 1 0 0 0 0
48121 1 6 0 0 0
60133 1 6 0 0 0
62137 1 0 0 0 0
61134 1 0 0 0 0
61135 1 0 0 0 0
61136 1 0 0 0 0
45120 1 0 0 0 0
44119 1 6 0 0 0
41118 1 0 0 0 0
63138 1 6 0 0 0
65142 1 0 0 0 0
64139 1 0 0 0 0
64140 1 0 0 0 0
64141 1 0 0 0 0
33107 1 1 0 0 0
30106 1 0 0 0 0
34108 1 0 0 0 0
34109 1 0 0 0 0
35110 1 0 0 0 0
35111 1 0 0 0 0
36112 1 0 0 0 0
36113 1 0 0 0 0
37114 1 0 0 0 0
40116 1 0 0 0 0
40117 1 0 0 0 0
39115 1 0 0 0 0
25 96 1 1 0 0 0
26 97 1 0 0 0 0
26 98 1 0 0 0 0
27 99 1 1 0 0 0
28100 1 0 0 0 0
28101 1 0 0 0 0
28102 1 0 0 0 0
29103 1 0 0 0 0
29104 1 0 0 0 0
29105 1 0 0 0 0
15 86 1 1 0 0 0
22 93 1 0 0 0 0
22 94 1 0 0 0 0
22 95 1 0 0 0 0
12 85 1 0 0 0 0
17 89 1 0 0 0 0
17 90 1 0 0 0 0
19 91 1 0 0 0 0
19 92 1 0 0 0 0
16 87 1 0 0 0 0
16 88 1 0 0 0 0
11 84 1 6 0 0 0
3 78 1 1 0 0 0
5 79 1 0 0 0 0
6 80 1 0 0 0 0
9 82 1 0 0 0 0
10 83 1 0 0 0 0
8 81 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
70146 1 1 0 0 0
71147 1 0 0 0 0
71148 1 0 0 0 0
71149 1 0 0 0 0
69143 1 0 0 0 0
69144 1 0 0 0 0
69145 1 0 0 0 0
58129 1 1 0 0 0
56125 1 1 0 0 0
53124 1 0 0 0 0
59130 1 0 0 0 0
59131 1 0 0 0 0
59132 1 0 0 0 0
57126 1 0 0 0 0
57127 1 0 0 0 0
57128 1 0 0 0 0
74150 1 0 0 0 0
M END
> <DATABASE_ID>
NP0025085
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]([H])(N(C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]1([H])N([H])C(=O)[C@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])[C@]([H])(OC([H])([H])[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C47H76N12O15/c1-21(2)20-30(44(70)59(9)31(17-18-32(48)63)40(66)57-36(45(71)58(8)24(5)46(72)73)37(74-10)27-13-15-28(62)16-14-27)53-39(65)29(12-11-19-51-47(49)50)52-42(68)34(25(6)60)56-43(69)35(26(7)61)55-41(67)33-22(3)23(4)38(64)54-33/h13-16,21-26,29-31,33-37,60-62H,11-12,17-20H2,1-10H3,(H2,48,63)(H,52,68)(H,53,65)(H,54,64)(H,55,67)(H,56,69)(H,57,66)(H,72,73)(H4,49,50,51)/t22-,23+,24-,25+,26+,29+,30-,31-,33+,34+,35+,36+,37+/m0/s1
> <INCHI_KEY>
QNVNGFDTOCUSEZ-BIPYZHNLSA-N
> <FORMULA>
C47H76N12O15
> <MOLECULAR_WEIGHT>
1049.194
> <EXACT_MASS>
1048.555309795
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
150
> <JCHEM_AVERAGE_POLARIZABILITY>
105.65214312177878
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-[(2R,3R)-2-[(2S)-2-[(2S)-2-[(2R)-5-carbamimidamido-2-[(2R,3R)-2-[(2R,3R)-2-{[(2R,3S,4R)-3,4-dimethyl-5-oxopyrrolidin-2-yl]formamido}-3-hydroxybutanamido]-3-hydroxybutanamido]pentanamido]-N,4-dimethylpentanamido]-4-carbamoylbutanamido]-3-(4-hydroxyphenyl)-3-methoxy-N-methylpropanamido]propanoic acid
> <ALOGPS_LOGP>
-0.15
> <JCHEM_LOGP>
-5.935664561823162
> <ALOGPS_LOGS>
-4.09
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.456169802431146
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0027157054127898
> <JCHEM_PKA_STRONGEST_BASIC>
11.82659899847287
> <JCHEM_POLAR_SURFACE_AREA>
427.43
> <JCHEM_REFRACTIVITY>
272.2047000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
29
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.45e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R,3R)-2-[(2S)-2-[(2S)-2-[(2R)-5-carbamimidamido-2-[(2R,3R)-2-[(2R,3R)-2-{[(2R,3S,4R)-3,4-dimethyl-5-oxopyrrolidin-2-yl]formamido}-3-hydroxybutanamido]-3-hydroxybutanamido]pentanamido]-N,4-dimethylpentanamido]-4-carbamoylbutanamido]-3-(4-hydroxyphenyl)-3-methoxy-N-methylpropanamido]propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0025085 ( callipeltin M)
RDKit 3D
150151 0 0 0 0 0 0 0 0999 V2000
-3.8300 4.5526 0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7276 4.1729 -0.2961 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8130 3.2794 0.3727 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9122 4.0961 1.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8532 3.7998 2.6624 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0284 4.5357 3.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7406 5.5713 2.9975 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5622 6.3122 3.7938 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6962 5.8827 1.6441 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1310 5.1504 0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0227 2.4934 -0.7198 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1465 1.7907 -0.1808 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4087 1.9471 -0.7176 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5945 2.5498 -1.7722 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5561 1.3556 0.1549 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7190 2.1835 1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8756 1.3097 2.6964 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5477 0.7539 3.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5252 0.4109 4.4855 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5670 0.5935 2.4452 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8497 1.2191 -0.5681 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5455 2.4448 -0.9509 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4952 0.0211 -0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6742 0.0279 -1.2708 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7251 -1.3197 -0.7201 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6005 -2.5553 -0.9976 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0218 -3.8902 -0.4789 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0911 -4.9835 -0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7691 -4.3419 -1.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5071 -1.2350 -1.5085 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4674 -1.1600 -2.8809 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4512 -1.3522 -3.5902 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1039 -0.6798 -3.4383 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1871 -0.3651 -4.9422 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1199 0.8231 -5.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2530 0.4595 -6.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3238 1.4183 -6.0972 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3023 1.5034 -5.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1211 2.4969 -5.2175 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3825 0.5459 -4.2469 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0396 -1.6416 -3.1633 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5409 -1.7939 -1.9242 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0592 -1.2516 -0.9241 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8637 -2.6067 -1.8919 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1615 -2.9278 -0.5062 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4143 -3.7899 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6459 -4.6028 -0.2546 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7223 -3.7494 1.7726 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9617 -2.3875 2.2785 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1507 -1.7142 2.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0855 -2.1672 1.4945 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2142 -0.3407 2.8557 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9604 -0.0001 3.4913 N 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2041 -0.2511 4.0261 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5166 -1.0036 3.8712 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6065 -4.4693 2.5674 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7519 -3.7696 2.5193 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0011 -4.5728 3.9443 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8882 -3.7924 -2.8812 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1163 -4.6817 -2.6999 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9315 -3.2783 -4.2389 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0392 1.4899 -1.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5113 0.5860 -0.6189 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4783 1.6970 -2.6278 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7195 2.4698 -3.6032 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7743 1.1131 -3.0457 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6904 2.1633 -3.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6986 -0.1174 -3.9587 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6582 -0.7666 -4.3507 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4556 -0.4872 -4.3223 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4063 3.6716 0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4967 5.1042 1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4791 5.2061 -0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3915 2.5691 0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4456 2.9873 3.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0022 4.2838 4.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4282 6.0418 4.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3008 6.6959 1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1634 5.4073 -0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6922 3.2114 -1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0108 1.1481 0.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2109 0.3600 0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5946 2.8385 1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8649 2.8505 1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2961 1.9221 3.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5655 0.4780 2.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3129 0.5252 5.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6551 0.0806 4.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0134 2.3263 -1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3308 2.6405 -0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8639 3.2975 -0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4186 -1.3688 0.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5648 -2.4000 -0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8384 -2.6443 -2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7648 -3.7748 0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7188 -5.9316 -0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3912 -5.1506 -1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9843 -4.7099 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4708 -5.3491 -0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9211 -3.6860 -1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9363 -4.3595 -2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6103 -1.1948 -1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8375 0.2389 -2.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1840 -0.1116 -5.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4935 -1.2608 -5.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5257 1.2325 -4.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5337 1.6391 -5.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6347 -0.5524 -6.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8637 0.4673 -7.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3320 2.1829 -6.7607 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7853 2.3771 -4.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7103 -0.2144 -4.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0225 0.5843 -3.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4153 -2.0950 -3.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6448 -1.8992 -2.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8820 -2.3787 -0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6616 -4.3001 1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2280 -1.9364 2.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4248 0.4143 2.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1072 0.2635 2.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6735 0.0040 6.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3659 -2.3810 6.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0966 -2.7466 4.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6621 -2.2581 6.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4623 0.8142 4.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0495 -0.6648 2.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3755 -2.0853 3.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1646 -0.8183 4.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4953 -5.4922 2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7291 -2.8055 3.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0999 -3.6100 1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5013 -4.3750 3.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3370 -5.1238 4.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7865 3.0387 -3.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3117 2.5014 -4.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6928 1.7550 -3.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5774 -1.3694 -4.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
41 33 1 0
21 15 1 0
60 61 1 0
21 22 1 0
33 31 1 0
15 13 1 0
50 49 1 0
13 12 1 0
31 30 1 0
13 14 2 0
46 45 1 0
16 17 1 0
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33 34 1 0
18 19 1 0
15 16 1 0
34 35 1 0
52 50 1 0
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66 68 1 0
44 42 1 0
66 67 2 0
36 37 1 0
11 3 1 0
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3 4 1 0
37 38 1 0
4 5 2 0
42 41 1 0
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38 40 1 0
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48 49 1 0
7 9 1 0
38 39 2 3
9 10 2 0
10 4 1 0
42 43 2 0
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30 25 1 0
3 2 1 0
48 60 1 0
2 1 1 0
25 23 1 0
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44 63 1 0
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63 64 1 0
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44 45 1 0
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52123 1 6
49122 1 0
48121 1 6
60133 1 6
62137 1 0
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61135 1 0
61136 1 0
45120 1 0
44119 1 6
41118 1 0
63138 1 6
65142 1 0
64139 1 0
64140 1 0
64141 1 0
33107 1 1
30106 1 0
34108 1 0
34109 1 0
35110 1 0
35111 1 0
36112 1 0
36113 1 0
37114 1 0
40116 1 0
40117 1 0
39115 1 0
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27 99 1 1
28100 1 0
28101 1 0
28102 1 0
29103 1 0
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22 93 1 0
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19 91 1 0
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16 88 1 0
11 84 1 6
3 78 1 1
5 79 1 0
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10 83 1 0
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1 75 1 0
1 76 1 0
1 77 1 0
70146 1 1
71147 1 0
71148 1 0
71149 1 0
69143 1 0
69144 1 0
69145 1 0
58129 1 1
56125 1 1
53124 1 0
59130 1 0
59131 1 0
59132 1 0
57126 1 0
57127 1 0
57128 1 0
74150 1 0
M END
PDB for NP0025085 ( callipeltin M)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -3.830 4.553 0.519 0.00 0.00 C+0 HETATM 2 O UNK 0 -2.728 4.173 -0.296 0.00 0.00 O+0 HETATM 3 C UNK 0 -1.813 3.279 0.373 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.912 4.096 1.289 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.853 3.800 2.662 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.028 4.536 3.516 0.00 0.00 C+0 HETATM 7 C UNK 0 0.741 5.571 2.998 0.00 0.00 C+0 HETATM 8 O UNK 0 1.562 6.312 3.794 0.00 0.00 O+0 HETATM 9 C UNK 0 0.696 5.883 1.644 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.131 5.150 0.791 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.023 2.493 -0.720 0.00 0.00 C+0 HETATM 12 N UNK 0 0.147 1.791 -0.181 0.00 0.00 N+0 HETATM 13 C UNK 0 1.409 1.947 -0.718 0.00 0.00 C+0 HETATM 14 O UNK 0 1.595 2.550 -1.772 0.00 0.00 O+0 HETATM 15 C UNK 0 2.556 1.356 0.155 0.00 0.00 C+0 HETATM 16 C UNK 0 2.719 2.184 1.453 0.00 0.00 C+0 HETATM 17 C UNK 0 2.876 1.310 2.696 0.00 0.00 C+0 HETATM 18 C UNK 0 1.548 0.754 3.169 0.00 0.00 C+0 HETATM 19 N UNK 0 1.525 0.411 4.486 0.00 0.00 N+0 HETATM 20 O UNK 0 0.567 0.594 2.445 0.00 0.00 O+0 HETATM 21 N UNK 0 3.850 1.219 -0.568 0.00 0.00 N+0 HETATM 22 C UNK 0 4.545 2.445 -0.951 0.00 0.00 C+0 HETATM 23 C UNK 0 4.495 0.021 -0.896 0.00 0.00 C+0 HETATM 24 O UNK 0 5.674 0.028 -1.271 0.00 0.00 O+0 HETATM 25 C UNK 0 3.725 -1.320 -0.720 0.00 0.00 C+0 HETATM 26 C UNK 0 4.601 -2.555 -0.998 0.00 0.00 C+0 HETATM 27 C UNK 0 4.022 -3.890 -0.479 0.00 0.00 C+0 HETATM 28 C UNK 0 5.091 -4.984 -0.580 0.00 0.00 C+0 HETATM 29 C UNK 0 2.769 -4.342 -1.229 0.00 0.00 C+0 HETATM 30 N UNK 0 2.507 -1.235 -1.508 0.00 0.00 N+0 HETATM 31 C UNK 0 2.467 -1.160 -2.881 0.00 0.00 C+0 HETATM 32 O UNK 0 3.451 -1.352 -3.590 0.00 0.00 O+0 HETATM 33 C UNK 0 1.104 -0.680 -3.438 0.00 0.00 C+0 HETATM 34 C UNK 0 1.187 -0.365 -4.942 0.00 0.00 C+0 HETATM 35 C UNK 0 2.120 0.823 -5.235 0.00 0.00 C+0 HETATM 36 C UNK 0 3.253 0.460 -6.199 0.00 0.00 C+0 HETATM 37 N UNK 0 4.324 1.418 -6.097 0.00 0.00 N+0 HETATM 38 C UNK 0 5.302 1.503 -5.176 0.00 0.00 C+0 HETATM 39 N UNK 0 6.121 2.497 -5.218 0.00 0.00 N+0 HETATM 40 N UNK 0 5.383 0.546 -4.247 0.00 0.00 N+0 HETATM 41 N UNK 0 0.040 -1.642 -3.163 0.00 0.00 N+0 HETATM 42 C UNK 0 -0.541 -1.794 -1.924 0.00 0.00 C+0 HETATM 43 O UNK 0 -0.059 -1.252 -0.924 0.00 0.00 O+0 HETATM 44 C UNK 0 -1.864 -2.607 -1.892 0.00 0.00 C+0 HETATM 45 N UNK 0 -2.162 -2.928 -0.506 0.00 0.00 N+0 HETATM 46 C UNK 0 -1.414 -3.790 0.256 0.00 0.00 C+0 HETATM 47 O UNK 0 -0.646 -4.603 -0.255 0.00 0.00 O+0 HETATM 48 C UNK 0 -1.722 -3.749 1.773 0.00 0.00 C+0 HETATM 49 N UNK 0 -1.962 -2.388 2.279 0.00 0.00 N+0 HETATM 50 C UNK 0 -3.151 -1.714 2.152 0.00 0.00 C+0 HETATM 51 O UNK 0 -4.085 -2.167 1.494 0.00 0.00 O+0 HETATM 52 C UNK 0 -3.214 -0.341 2.856 0.00 0.00 C+0 HETATM 53 N UNK 0 -1.960 -0.000 3.491 0.00 0.00 N+0 HETATM 54 C UNK 0 -1.971 -0.204 4.851 0.00 0.00 C+0 HETATM 55 O UNK 0 -0.990 -0.095 5.568 0.00 0.00 O+0 HETATM 56 C UNK 0 -3.365 -0.619 5.273 0.00 0.00 C+0 HETATM 57 C UNK 0 -3.376 -2.083 5.687 0.00 0.00 C+0 HETATM 58 C UNK 0 -4.204 -0.251 4.026 0.00 0.00 C+0 HETATM 59 C UNK 0 -5.517 -1.004 3.871 0.00 0.00 C+0 HETATM 60 C UNK 0 -0.607 -4.469 2.567 0.00 0.00 C+0 HETATM 61 C UNK 0 0.752 -3.770 2.519 0.00 0.00 C+0 HETATM 62 O UNK 0 -1.001 -4.573 3.944 0.00 0.00 O+0 HETATM 63 C UNK 0 -1.888 -3.792 -2.881 0.00 0.00 C+0 HETATM 64 C UNK 0 -3.116 -4.682 -2.700 0.00 0.00 C+0 HETATM 65 O UNK 0 -1.932 -3.278 -4.239 0.00 0.00 O+0 HETATM 66 C UNK 0 -2.039 1.490 -1.321 0.00 0.00 C+0 HETATM 67 O UNK 0 -2.511 0.586 -0.619 0.00 0.00 O+0 HETATM 68 N UNK 0 -2.478 1.697 -2.628 0.00 0.00 N+0 HETATM 69 C UNK 0 -1.720 2.470 -3.603 0.00 0.00 C+0 HETATM 70 C UNK 0 -3.774 1.113 -3.046 0.00 0.00 C+0 HETATM 71 C UNK 0 -4.690 2.163 -3.676 0.00 0.00 C+0 HETATM 72 C UNK 0 -3.699 -0.117 -3.959 0.00 0.00 C+0 HETATM 73 O UNK 0 -4.658 -0.767 -4.351 0.00 0.00 O+0 HETATM 74 O UNK 0 -2.456 -0.487 -4.322 0.00 0.00 O+0 HETATM 75 H UNK 0 -4.406 3.672 0.817 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.497 5.104 1.402 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.479 5.206 -0.070 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.392 2.569 0.979 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.446 2.987 3.078 0.00 0.00 H+0 HETATM 80 H UNK 0 0.002 4.284 4.572 0.00 0.00 H+0 HETATM 81 H UNK 0 1.428 6.042 4.717 0.00 0.00 H+0 HETATM 82 H UNK 0 1.301 6.696 1.252 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.163 5.407 -0.266 0.00 0.00 H+0 HETATM 84 H UNK 0 -0.692 3.211 -1.473 0.00 0.00 H+0 HETATM 85 H UNK 0 0.011 1.148 0.600 0.00 0.00 H+0 HETATM 86 H UNK 0 2.211 0.360 0.436 0.00 0.00 H+0 HETATM 87 H UNK 0 3.595 2.838 1.395 0.00 0.00 H+0 HETATM 88 H UNK 0 1.865 2.850 1.598 0.00 0.00 H+0 HETATM 89 H UNK 0 3.296 1.922 3.503 0.00 0.00 H+0 HETATM 90 H UNK 0 3.566 0.478 2.517 0.00 0.00 H+0 HETATM 91 H UNK 0 2.313 0.525 5.108 0.00 0.00 H+0 HETATM 92 H UNK 0 0.655 0.081 4.910 0.00 0.00 H+0 HETATM 93 H UNK 0 5.013 2.326 -1.932 0.00 0.00 H+0 HETATM 94 H UNK 0 5.331 2.640 -0.214 0.00 0.00 H+0 HETATM 95 H UNK 0 3.864 3.297 -0.989 0.00 0.00 H+0 HETATM 96 H UNK 0 3.419 -1.369 0.332 0.00 0.00 H+0 HETATM 97 H UNK 0 5.565 -2.400 -0.494 0.00 0.00 H+0 HETATM 98 H UNK 0 4.838 -2.644 -2.063 0.00 0.00 H+0 HETATM 99 H UNK 0 3.765 -3.775 0.582 0.00 0.00 H+0 HETATM 100 H UNK 0 4.719 -5.932 -0.177 0.00 0.00 H+0 HETATM 101 H UNK 0 5.391 -5.151 -1.620 0.00 0.00 H+0 HETATM 102 H UNK 0 5.984 -4.710 -0.008 0.00 0.00 H+0 HETATM 103 H UNK 0 2.471 -5.349 -0.918 0.00 0.00 H+0 HETATM 104 H UNK 0 1.921 -3.686 -1.021 0.00 0.00 H+0 HETATM 105 H UNK 0 2.936 -4.359 -2.311 0.00 0.00 H+0 HETATM 106 H UNK 0 1.610 -1.195 -1.022 0.00 0.00 H+0 HETATM 107 H UNK 0 0.838 0.239 -2.905 0.00 0.00 H+0 HETATM 108 H UNK 0 0.184 -0.112 -5.308 0.00 0.00 H+0 HETATM 109 H UNK 0 1.494 -1.261 -5.497 0.00 0.00 H+0 HETATM 110 H UNK 0 2.526 1.232 -4.302 0.00 0.00 H+0 HETATM 111 H UNK 0 1.534 1.639 -5.677 0.00 0.00 H+0 HETATM 112 H UNK 0 3.635 -0.552 -6.031 0.00 0.00 H+0 HETATM 113 H UNK 0 2.864 0.467 -7.224 0.00 0.00 H+0 HETATM 114 H UNK 0 4.332 2.183 -6.761 0.00 0.00 H+0 HETATM 115 H UNK 0 6.785 2.377 -4.451 0.00 0.00 H+0 HETATM 116 H UNK 0 4.710 -0.214 -4.186 0.00 0.00 H+0 HETATM 117 H UNK 0 6.022 0.584 -3.464 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.415 -2.095 -3.951 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.645 -1.899 -2.186 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.882 -2.379 -0.045 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.662 -4.300 1.914 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.228 -1.936 2.811 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.425 0.414 2.091 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.107 0.264 2.994 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.674 0.004 6.120 0.00 0.00 H+0 HETATM 126 H UNK 0 -4.366 -2.381 6.047 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.097 -2.747 4.865 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.662 -2.258 6.500 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.462 0.814 4.133 0.00 0.00 H+0 HETATM 130 H UNK 0 -6.050 -0.665 2.977 0.00 0.00 H+0 HETATM 131 H UNK 0 -5.375 -2.085 3.791 0.00 0.00 H+0 HETATM 132 H UNK 0 -6.165 -0.818 4.735 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.495 -5.492 2.188 0.00 0.00 H+0 HETATM 134 H UNK 0 0.729 -2.805 3.038 0.00 0.00 H+0 HETATM 135 H UNK 0 1.100 -3.610 1.496 0.00 0.00 H+0 HETATM 136 H UNK 0 1.501 -4.375 3.042 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.337 -5.124 4.395 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.975 -4.392 -2.798 0.00 0.00 H+0 HETATM 139 H UNK 0 -4.037 -4.100 -2.819 0.00 0.00 H+0 HETATM 140 H UNK 0 -3.139 -5.465 -3.466 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.131 -5.168 -1.720 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.992 -4.065 -4.817 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.015 3.520 -3.524 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.919 2.108 -4.615 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.647 2.374 -3.418 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.276 0.750 -2.140 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.787 3.039 -3.024 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.312 2.501 -4.646 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.693 1.755 -3.845 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.577 -1.369 -4.745 0.00 0.00 H+0 CONECT 1 2 75 76 77 CONECT 2 3 1 CONECT 3 11 4 2 78 CONECT 4 3 5 10 CONECT 5 4 6 79 CONECT 6 5 7 80 CONECT 7 6 9 8 CONECT 8 7 81 CONECT 9 7 10 82 CONECT 10 9 4 83 CONECT 11 66 3 12 84 CONECT 12 13 11 85 CONECT 13 15 12 14 CONECT 14 13 CONECT 15 21 13 16 86 CONECT 16 17 15 87 88 CONECT 17 16 18 89 90 CONECT 18 17 20 19 CONECT 19 18 91 92 CONECT 20 18 CONECT 21 15 22 23 CONECT 22 21 93 94 95 CONECT 23 25 21 24 CONECT 24 23 CONECT 25 30 23 26 96 CONECT 26 25 27 97 98 CONECT 27 26 28 29 99 CONECT 28 27 100 101 102 CONECT 29 27 103 104 105 CONECT 30 31 25 106 CONECT 31 33 30 32 CONECT 32 31 CONECT 33 41 31 34 107 CONECT 34 33 35 108 109 CONECT 35 34 36 110 111 CONECT 36 35 37 112 113 CONECT 37 36 38 114 CONECT 38 37 40 39 CONECT 39 38 115 CONECT 40 38 116 117 CONECT 41 33 42 118 CONECT 42 44 41 43 CONECT 43 42 CONECT 44 42 63 45 119 CONECT 45 46 44 120 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 49 60 46 121 CONECT 49 50 48 122 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 58 53 123 CONECT 53 54 52 124 CONECT 54 56 53 55 CONECT 55 54 CONECT 56 58 54 57 125 CONECT 57 56 126 127 128 CONECT 58 52 56 59 129 CONECT 59 58 130 131 132 CONECT 60 61 48 62 133 CONECT 61 60 134 135 136 CONECT 62 60 137 CONECT 63 44 65 64 138 CONECT 64 63 139 140 141 CONECT 65 63 142 CONECT 66 11 68 67 CONECT 67 66 CONECT 68 66 70 69 CONECT 69 68 143 144 145 CONECT 70 68 71 72 146 CONECT 71 70 147 148 149 CONECT 72 70 74 73 CONECT 73 72 CONECT 74 72 150 CONECT 75 1 CONECT 76 1 CONECT 77 1 CONECT 78 3 CONECT 79 5 CONECT 80 6 CONECT 81 8 CONECT 82 9 CONECT 83 10 CONECT 84 11 CONECT 85 12 CONECT 86 15 CONECT 87 16 CONECT 88 16 CONECT 89 17 CONECT 90 17 CONECT 91 19 CONECT 92 19 CONECT 93 22 CONECT 94 22 CONECT 95 22 CONECT 96 25 CONECT 97 26 CONECT 98 26 CONECT 99 27 CONECT 100 28 CONECT 101 28 CONECT 102 28 CONECT 103 29 CONECT 104 29 CONECT 105 29 CONECT 106 30 CONECT 107 33 CONECT 108 34 CONECT 109 34 CONECT 110 35 CONECT 111 35 CONECT 112 36 CONECT 113 36 CONECT 114 37 CONECT 115 39 CONECT 116 40 CONECT 117 40 CONECT 118 41 CONECT 119 44 CONECT 120 45 CONECT 121 48 CONECT 122 49 CONECT 123 52 CONECT 124 53 CONECT 125 56 CONECT 126 57 CONECT 127 57 CONECT 128 57 CONECT 129 58 CONECT 130 59 CONECT 131 59 CONECT 132 59 CONECT 133 60 CONECT 134 61 CONECT 135 61 CONECT 136 61 CONECT 137 62 CONECT 138 63 CONECT 139 64 CONECT 140 64 CONECT 141 64 CONECT 142 65 CONECT 143 69 CONECT 144 69 CONECT 145 69 CONECT 146 70 CONECT 147 71 CONECT 148 71 CONECT 149 71 CONECT 150 74 MASTER 0 0 0 0 0 0 0 0 150 0 302 0 END SMILES for NP0025085 ( callipeltin M)[H]OC(=O)[C@@]([H])(N(C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]1([H])N([H])C(=O)[C@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])[C@]([H])(OC([H])([H])[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0025085 ( callipeltin M)InChI=1S/C47H76N12O15/c1-21(2)20-30(44(70)59(9)31(17-18-32(48)63)40(66)57-36(45(71)58(8)24(5)46(72)73)37(74-10)27-13-15-28(62)16-14-27)53-39(65)29(12-11-19-51-47(49)50)52-42(68)34(25(6)60)56-43(69)35(26(7)61)55-41(67)33-22(3)23(4)38(64)54-33/h13-16,21-26,29-31,33-37,60-62H,11-12,17-20H2,1-10H3,(H2,48,63)(H,52,68)(H,53,65)(H,54,64)(H,55,67)(H,56,69)(H,57,66)(H,72,73)(H4,49,50,51)/t22-,23+,24-,25+,26+,29+,30-,31-,33+,34+,35+,36+,37+/m0/s1 3D Structure for NP0025085 ( callipeltin M) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C47H76N12O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1049.1940 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1048.55531 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-[(2R,3R)-2-[(2S)-2-[(2S)-2-[(2R)-5-carbamimidamido-2-[(2R,3R)-2-[(2R,3R)-2-{[(2R,3S,4R)-3,4-dimethyl-5-oxopyrrolidin-2-yl]formamido}-3-hydroxybutanamido]-3-hydroxybutanamido]pentanamido]-N,4-dimethylpentanamido]-4-carbamoylbutanamido]-3-(4-hydroxyphenyl)-3-methoxy-N-methylpropanamido]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-[(2R,3R)-2-[(2S)-2-[(2S)-2-[(2R)-5-carbamimidamido-2-[(2R,3R)-2-[(2R,3R)-2-{[(2R,3S,4R)-3,4-dimethyl-5-oxopyrrolidin-2-yl]formamido}-3-hydroxybutanamido]-3-hydroxybutanamido]pentanamido]-N,4-dimethylpentanamido]-4-carbamoylbutanamido]-3-(4-hydroxyphenyl)-3-methoxy-N-methylpropanamido]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)[C@@]([H])(N(C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]1([H])N([H])C(=O)[C@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])[C@]([H])(OC([H])([H])[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C47H76N12O15/c1-21(2)20-30(44(70)59(9)31(17-18-32(48)63)40(66)57-36(45(71)58(8)24(5)46(72)73)37(74-10)27-13-15-28(62)16-14-27)53-39(65)29(12-11-19-51-47(49)50)52-42(68)34(25(6)60)56-43(69)35(26(7)61)55-41(67)33-22(3)23(4)38(64)54-33/h13-16,21-26,29-31,33-37,60-62H,11-12,17-20H2,1-10H3,(H2,48,63)(H,52,68)(H,53,65)(H,54,64)(H,55,67)(H,56,69)(H,57,66)(H,72,73)(H4,49,50,51)/t22-,23+,24-,25+,26+,29+,30-,31-,33+,34+,35+,36+,37+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QNVNGFDTOCUSEZ-BIPYZHNLSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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