Showing NP-Card for Loloatin B (NP0023908)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:56:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:43:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023908 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Loloatin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Loloatin B is found in bacterium. It was first documented in 1999 (PMID: 9917287). Based on a literature review very few articles have been published on 2-[(3S,6R,9S,12S,15S,18S,21S,24S,27R,32aS)-21-(3-aminopropyl)-3,6-dibenzyl-1,4,7,10,13,16,19,22,25-nonahydroxy-9-[(C-hydroxycarbonimidoyl)methyl]-27-[(4-hydroxyphenyl)methyl]-15-[(1H-indol-3-yl)methyl]-24-(2-methylpropyl)-28-oxo-18-(propan-2-yl)-3H,6H,9H,12H,15H,18H,21H,24H,27H,28H,30H,31H,32H,32aH-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28-decaazacyclotriacontan-12-yl]acetic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023908 (Loloatin B)
Mrv1652307042108213D
179185 0 0 0 0 999 V2000
-2.7896 5.4799 -1.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6143 5.4642 0.0674 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4795 6.9296 0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5041 4.6437 0.5905 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5044 3.1746 0.3082 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4923 2.7829 -1.0525 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4097 2.6167 -1.9047 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2776 1.4972 -2.5252 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6688 3.6168 -2.2122 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4083 4.0545 -3.6672 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4214 5.0757 -4.0885 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3467 6.3009 -3.2126 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0140 6.8637 -3.3217 N 0 0 2 0 0 0 0 0 0 0 0 0
1.9752 3.0080 -2.2302 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1263 3.3597 -1.5121 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1798 3.6286 -2.2101 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3020 3.4617 -0.0554 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8601 4.7856 0.5337 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6566 5.9040 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1693 4.8096 2.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7249 3.3149 0.3065 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4459 2.1103 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5848 2.1333 -0.3588 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9313 0.7982 0.7671 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7572 0.9442 2.2813 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0125 1.2547 2.9668 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5149 2.4967 3.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7120 2.3093 3.8755 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0224 1.0061 3.9312 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1077 0.3130 4.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1593 -1.0645 4.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0921 -1.7143 3.7941 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0045 -1.0526 3.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9604 0.3377 3.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8800 -0.2199 0.3991 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6971 -1.4075 -0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1105 -2.4781 0.2983 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0815 -1.6275 -1.6181 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8167 -0.7168 -2.6551 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2404 -1.0656 -2.6971 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9614 -0.4015 -3.5028 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8613 -2.0352 -1.9506 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6930 -1.3267 -1.7161 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5458 -2.1153 -1.7982 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8156 -2.0420 -2.8853 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9685 -3.0723 -0.8194 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9418 -3.7833 0.0454 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8932 -4.6636 -0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8330 -4.9414 -2.0320 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8491 -5.2468 -0.0255 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0647 -3.9804 -1.5154 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3728 -5.1043 -1.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6813 -5.3405 -0.1290 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4377 -6.5856 0.6750 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7614 -6.6434 1.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9220 -7.2250 1.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0666 -7.2551 1.8532 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0404 -6.6973 3.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8816 -6.1047 3.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7634 -6.0863 2.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1329 -4.2418 0.6498 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4479 -4.0262 1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6650 -3.8648 2.3646 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6874 -3.9569 0.2627 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3044 -5.3157 0.2889 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5403 -5.4960 -0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5902 -5.8641 -1.7992 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7491 -6.0433 -2.5200 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9517 -5.8445 -1.8837 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.7868 -5.3053 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4918 -3.3480 -1.0128 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0756 -2.1440 -1.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.4402 2.2298 1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3278 2.4973 2.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9594 3.3125 3.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7934 3.5550 2.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3114 1.3880 0.9802 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4453 2.4561 1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4281 2.9411 2.3968 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8543 6.5312 -1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1789 7.0171 1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8072 7.4338 -0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4777 7.4344 0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5619 4.7236 1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4486 2.8651 0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2483 5.4194 -5.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.9363 3.8262 2.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.2569 4.1674 0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9264 0.6842 0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9470 1.6475 2.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3637 -0.0639 2.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9980 3.4466 3.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3598 3.0467 4.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.0283 -1.6174 4.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.1511 -1.5455 2.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.3325 -2.6368 -2.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8335 4.0287 2.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1431 0.5219 1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
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34 29 1 0 0 0 0
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27128 1 0 0 0 0
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30130 1 0 0 0 0
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92179 1 0 0 0 0
M END
3D MOL for NP0023908 (Loloatin B)
RDKit 3D
179185 0 0 0 0 0 0 0 0999 V2000
-2.7896 5.4799 -1.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6143 5.4642 0.0674 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4795 6.9296 0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5041 4.6437 0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5044 3.1746 0.3082 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4923 2.7829 -1.0525 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4097 2.6167 -1.9047 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2776 1.4972 -2.5252 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6688 3.6168 -2.2122 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4083 4.0545 -3.6672 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4214 5.0757 -4.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3467 6.3009 -3.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0140 6.8637 -3.3217 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9752 3.0080 -2.2302 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1263 3.3597 -1.5121 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1798 3.6286 -2.2101 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3020 3.4617 -0.0554 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8601 4.7856 0.5337 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6566 5.9040 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1693 4.8096 2.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7249 3.3149 0.3065 N 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0023908 (Loloatin B)
Mrv1652307042108213D
179185 0 0 0 0 999 V2000
-2.7896 5.4799 -1.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6143 5.4642 0.0674 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.5044 3.1746 0.3082 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4923 2.7829 -1.0525 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4097 2.6167 -1.9047 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2776 1.4972 -2.5252 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6688 3.6168 -2.2122 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4083 4.0545 -3.6672 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4214 5.0757 -4.0885 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3467 6.3009 -3.2126 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0140 6.8637 -3.3217 N 0 0 2 0 0 0 0 0 0 0 0 0
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3.1263 3.3597 -1.5121 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1798 3.6286 -2.2101 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3020 3.4617 -0.0554 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8601 4.7856 0.5337 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6566 5.9040 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1693 4.8096 2.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7249 3.3149 0.3065 N 0 0 0 0 0 0 0 0 0 0 0 0
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4.9313 0.7982 0.7671 C 0 0 2 0 0 0 0 0 0 0 0 0
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6.0125 1.2547 2.9668 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.9685 -3.0723 -0.8194 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9418 -3.7833 0.0454 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.4453 2.4561 1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6764 4.4685 -1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5306 3.1827 -4.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2483 5.4194 -5.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4296 4.6293 -4.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0670 7.0388 -3.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6657 6.1002 -2.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1159 7.3553 -4.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2092 7.4931 -2.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0441 2.1701 -2.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7790 2.6665 0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7723 4.9514 0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2064 5.6111 -0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9580 6.7614 -0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4499 6.2810 0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9363 3.8262 2.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1824 5.1757 2.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4744 5.5348 2.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2569 4.1674 0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9264 0.6842 0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9470 1.6475 2.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3637 -0.0639 2.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9980 3.4466 3.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3598 3.0467 4.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9483 0.8359 4.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0283 -1.6174 4.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0943 -2.7908 3.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1511 -1.5455 2.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8811 0.0148 0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3325 -2.6368 -2.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7011 0.2998 -2.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3205 -0.7976 -3.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6695 -2.5174 -2.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5038 -0.2669 -1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3156 -2.4472 -0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4524 -3.0286 0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3576 -4.3949 0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3567 -5.7113 -2.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2315 -4.3424 -2.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9245 -3.7051 -2.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5878 -5.6357 -0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.0527 -7.6979 0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9836 -7.7114 1.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9064 -6.6927 3.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8053 -5.6549 4.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1416 -5.6168 3.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 -3.5159 0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.3398 -1.3378 -2.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.0181 -0.6763 0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5097 -2.2942 -0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0329 0.9532 -0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.4040 4.4815 3.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8335 4.0287 2.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1431 0.5219 1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
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76 77 1 0 0 0 0
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80 81 1 0 0 0 0
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90 91 2 0 0 0 0
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34 26 1 0 0 0 0
61 56 1 0 0 0 0
72 67 1 0 0 0 0
80 76 1 0 0 0 0
91 85 1 0 0 0 0
34 29 1 0 0 0 0
1 95 1 0 0 0 0
1 96 1 0 0 0 0
1 97 1 0 0 0 0
2 98 1 1 0 0 0
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3100 1 0 0 0 0
3101 1 0 0 0 0
4102 1 0 0 0 0
4103 1 0 0 0 0
5104 1 1 0 0 0
6105 1 0 0 0 0
9106 1 1 0 0 0
10107 1 0 0 0 0
10108 1 0 0 0 0
11109 1 0 0 0 0
11110 1 0 0 0 0
12111 1 0 0 0 0
12112 1 0 0 0 0
13113 1 0 0 0 0
13114 1 0 0 0 0
14115 1 0 0 0 0
17116 1 1 0 0 0
18117 1 1 0 0 0
19118 1 0 0 0 0
19119 1 0 0 0 0
19120 1 0 0 0 0
20121 1 0 0 0 0
20122 1 0 0 0 0
20123 1 0 0 0 0
21124 1 0 0 0 0
24125 1 6 0 0 0
25126 1 0 0 0 0
25127 1 0 0 0 0
27128 1 0 0 0 0
28129 1 0 0 0 0
30130 1 0 0 0 0
31131 1 0 0 0 0
32132 1 0 0 0 0
33133 1 0 0 0 0
35134 1 0 0 0 0
38135 1 6 0 0 0
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51145 1 0 0 0 0
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68158 1 0 0 0 0
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70160 1 0 0 0 0
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78167 1 0 0 0 0
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79169 1 0 0 0 0
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86174 1 0 0 0 0
87175 1 0 0 0 0
89176 1 0 0 0 0
90177 1 0 0 0 0
91178 1 0 0 0 0
92179 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023908
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([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@@]([H])(N([H])C1=O)C([H])([H])C1=C([H])N([H])C3=C([H])C([H])=C([H])C([H])=C13)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])C2([H])[H])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)N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C67H85N13O14/c1-37(2)29-47-59(86)78-53(32-41-23-25-43(81)26-24-41)67(94)80-28-14-22-54(80)65(92)77-49(31-40-17-9-6-10-18-40)61(88)73-48(30-39-15-7-5-8-16-39)60(87)75-51(34-55(69)82)62(89)76-52(35-56(83)84)63(90)74-50(33-42-36-70-45-20-12-11-19-44(42)45)64(91)79-57(38(3)4)66(93)71-46(21-13-27-68)58(85)72-47/h5-12,15-20,23-26,36-38,46-54,57,70,81H,13-14,21-22,27-35,68H2,1-4H3,(H2,69,82)(H,71,93)(H,72,85)(H,73,88)(H,74,90)(H,75,87)(H,76,89)(H,77,92)(H,78,86)(H,79,91)(H,83,84)/t46-,47-,48+,49-,50-,51-,52-,53+,54-,57-/m0/s1
> <INCHI_KEY>
MIWBQDHORMXYDV-FLSVJYGXSA-N
> <FORMULA>
C67H85N13O14
> <MOLECULAR_WEIGHT>
1296.494
> <EXACT_MASS>
1295.633894469
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
179
> <JCHEM_AVERAGE_POLARIZABILITY>
134.99997292479858
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(3S,6R,9S,12S,15S,18S,21S,24S,27R,32aS)-21-(3-aminopropyl)-3,6-dibenzyl-9-(carbamoylmethyl)-27-[(4-hydroxyphenyl)methyl]-15-[(1H-indol-3-yl)methyl]-24-(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28-decaoxo-18-(propan-2-yl)-dotriacontahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28-decaazacyclotriacontan-12-yl]acetic acid
> <ALOGPS_LOGP>
-0.06
> <JCHEM_LOGP>
-1.4618615533667079
> <ALOGPS_LOGS>
-4.90
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.247481059478272
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6722950640651932
> <JCHEM_PKA_STRONGEST_BASIC>
9.850778089524459
> <JCHEM_POLAR_SURFACE_AREA>
424.6399999999999
> <JCHEM_REFRACTIVITY>
341.4799000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.62e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(3S,6R,9S,12S,15S,18S,21S,24S,27R,32aS)-21-(3-aminopropyl)-3,6-dibenzyl-9-(carbamoylmethyl)-27-[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-18-isopropyl-24-(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28-decaoxo-docosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28-decaazacyclotriacontan-12-yl]acetic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023908 (Loloatin B)
RDKit 3D
179185 0 0 0 0 0 0 0 0999 V2000
-2.7896 5.4799 -1.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6143 5.4642 0.0674 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4795 6.9296 0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5041 4.6437 0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5044 3.1746 0.3082 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4923 2.7829 -1.0525 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4097 2.6167 -1.9047 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2776 1.4972 -2.5252 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6688 3.6168 -2.2122 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4083 4.0545 -3.6672 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4214 5.0757 -4.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3467 6.3009 -3.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0140 6.8637 -3.3217 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9752 3.0080 -2.2302 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1263 3.3597 -1.5121 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1798 3.6286 -2.2101 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3020 3.4617 -0.0554 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8601 4.7856 0.5337 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6566 5.9040 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1693 4.8096 2.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7249 3.3149 0.3065 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4459 2.1103 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5848 2.1333 -0.3588 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9313 0.7982 0.7671 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7572 0.9442 2.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0125 1.2547 2.9668 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5149 2.4967 3.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7120 2.3093 3.8755 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0224 1.0061 3.9312 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1077 0.3130 4.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1593 -1.0645 4.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0921 -1.7143 3.7941 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0045 -1.0526 3.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9604 0.3377 3.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8800 -0.2199 0.3991 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6971 -1.4075 -0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1105 -2.4781 0.2983 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0815 -1.6275 -1.6181 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8167 -0.7168 -2.6551 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2404 -1.0656 -2.6971 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9614 -0.4015 -3.5028 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8613 -2.0352 -1.9506 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6930 -1.3267 -1.7161 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5458 -2.1153 -1.7982 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8156 -2.0420 -2.8853 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9685 -3.0723 -0.8194 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9418 -3.7833 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8932 -4.6636 -0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8330 -4.9414 -2.0320 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8491 -5.2468 -0.0255 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0647 -3.9804 -1.5154 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3728 -5.1043 -1.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7155 -6.2128 -1.6969 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6813 -5.3405 -0.1290 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4377 -6.5856 0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7614 -6.6434 1.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9220 -7.2250 1.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0666 -7.2551 1.8532 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0404 -6.6973 3.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8816 -6.1047 3.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7634 -6.0863 2.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1329 -4.2418 0.6498 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4479 -4.0262 1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6650 -3.8648 2.3646 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6874 -3.9569 0.2627 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3044 -5.3157 0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5403 -5.4960 -0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5902 -5.8641 -1.7992 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7491 -6.0433 -2.5200 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0023908 (Loloatin B)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -2.790 5.480 -1.417 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.614 5.464 0.067 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.479 6.930 0.498 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.504 4.644 0.591 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.504 3.175 0.308 0.00 0.00 C+0 HETATM 6 N UNK 0 -1.492 2.783 -1.052 0.00 0.00 N+0 HETATM 7 C UNK 0 -0.410 2.617 -1.905 0.00 0.00 C+0 HETATM 8 O UNK 0 -0.278 1.497 -2.525 0.00 0.00 O+0 HETATM 9 C UNK 0 0.669 3.617 -2.212 0.00 0.00 C+0 HETATM 10 C UNK 0 0.408 4.054 -3.667 0.00 0.00 C+0 HETATM 11 C UNK 0 1.421 5.076 -4.088 0.00 0.00 C+0 HETATM 12 C UNK 0 1.347 6.301 -3.213 0.00 0.00 C+0 HETATM 13 N UNK 0 0.014 6.864 -3.322 0.00 0.00 N+0 HETATM 14 N UNK 0 1.975 3.008 -2.230 0.00 0.00 N+0 HETATM 15 C UNK 0 3.126 3.360 -1.512 0.00 0.00 C+0 HETATM 16 O UNK 0 4.180 3.629 -2.210 0.00 0.00 O+0 HETATM 17 C UNK 0 3.302 3.462 -0.055 0.00 0.00 C+0 HETATM 18 C UNK 0 2.860 4.786 0.534 0.00 0.00 C+0 HETATM 19 C UNK 0 3.657 5.904 -0.078 0.00 0.00 C+0 HETATM 20 C UNK 0 3.169 4.810 2.041 0.00 0.00 C+0 HETATM 21 N UNK 0 4.725 3.315 0.307 0.00 0.00 N+0 HETATM 22 C UNK 0 5.446 2.110 0.216 0.00 0.00 C+0 HETATM 23 O UNK 0 6.585 2.133 -0.359 0.00 0.00 O+0 HETATM 24 C UNK 0 4.931 0.798 0.767 0.00 0.00 C+0 HETATM 25 C UNK 0 4.757 0.944 2.281 0.00 0.00 C+0 HETATM 26 C UNK 0 6.013 1.255 2.967 0.00 0.00 C+0 HETATM 27 C UNK 0 6.515 2.497 3.305 0.00 0.00 C+0 HETATM 28 N UNK 0 7.712 2.309 3.876 0.00 0.00 N+0 HETATM 29 C UNK 0 8.022 1.006 3.931 0.00 0.00 C+0 HETATM 30 C UNK 0 9.108 0.313 4.423 0.00 0.00 C+0 HETATM 31 C UNK 0 9.159 -1.065 4.362 0.00 0.00 C+0 HETATM 32 C UNK 0 8.092 -1.714 3.794 0.00 0.00 C+0 HETATM 33 C UNK 0 7.005 -1.053 3.299 0.00 0.00 C+0 HETATM 34 C UNK 0 6.960 0.338 3.363 0.00 0.00 C+0 HETATM 35 N UNK 0 5.880 -0.220 0.399 0.00 0.00 N+0 HETATM 36 C UNK 0 5.697 -1.408 -0.283 0.00 0.00 C+0 HETATM 37 O UNK 0 6.111 -2.478 0.298 0.00 0.00 O+0 HETATM 38 C UNK 0 5.082 -1.628 -1.618 0.00 0.00 C+0 HETATM 39 C UNK 0 5.817 -0.717 -2.655 0.00 0.00 C+0 HETATM 40 C UNK 0 7.240 -1.066 -2.697 0.00 0.00 C+0 HETATM 41 O UNK 0 7.961 -0.402 -3.503 0.00 0.00 O+0 HETATM 42 O UNK 0 7.861 -2.035 -1.951 0.00 0.00 O+0 HETATM 43 N UNK 0 3.693 -1.327 -1.716 0.00 0.00 N+0 HETATM 44 C UNK 0 2.546 -2.115 -1.798 0.00 0.00 C+0 HETATM 45 O UNK 0 1.816 -2.042 -2.885 0.00 0.00 O+0 HETATM 46 C UNK 0 1.968 -3.072 -0.819 0.00 0.00 C+0 HETATM 47 C UNK 0 2.942 -3.783 0.045 0.00 0.00 C+0 HETATM 48 C UNK 0 3.893 -4.664 -0.643 0.00 0.00 C+0 HETATM 49 N UNK 0 3.833 -4.941 -2.032 0.00 0.00 N+0 HETATM 50 O UNK 0 4.849 -5.247 -0.026 0.00 0.00 O+0 HETATM 51 N UNK 0 1.065 -3.980 -1.515 0.00 0.00 N+0 HETATM 52 C UNK 0 0.373 -5.104 -1.100 0.00 0.00 C+0 HETATM 53 O UNK 0 0.716 -6.213 -1.697 0.00 0.00 O+0 HETATM 54 C UNK 0 -0.681 -5.340 -0.129 0.00 0.00 C+0 HETATM 55 C UNK 0 -0.438 -6.586 0.675 0.00 0.00 C+0 HETATM 56 C UNK 0 0.761 -6.643 1.479 0.00 0.00 C+0 HETATM 57 C UNK 0 1.922 -7.225 1.044 0.00 0.00 C+0 HETATM 58 C UNK 0 3.067 -7.255 1.853 0.00 0.00 C+0 HETATM 59 C UNK 0 3.040 -6.697 3.104 0.00 0.00 C+0 HETATM 60 C UNK 0 1.882 -6.105 3.566 0.00 0.00 C+0 HETATM 61 C UNK 0 0.763 -6.086 2.750 0.00 0.00 C+0 HETATM 62 N UNK 0 -1.133 -4.242 0.650 0.00 0.00 N+0 HETATM 63 C UNK 0 -2.448 -4.026 1.101 0.00 0.00 C+0 HETATM 64 O UNK 0 -2.665 -3.865 2.365 0.00 0.00 O+0 HETATM 65 C UNK 0 -3.687 -3.957 0.263 0.00 0.00 C+0 HETATM 66 C UNK 0 -4.304 -5.316 0.289 0.00 0.00 C+0 HETATM 67 C UNK 0 -5.540 -5.496 -0.473 0.00 0.00 C+0 HETATM 68 C UNK 0 -5.590 -5.864 -1.799 0.00 0.00 C+0 HETATM 69 C UNK 0 -6.749 -6.043 -2.520 0.00 0.00 C+0 HETATM 70 C UNK 0 -7.952 -5.845 -1.884 0.00 0.00 C+0 HETATM 71 C UNK 0 -7.965 -5.478 -0.567 0.00 0.00 C+0 HETATM 72 C UNK 0 -6.787 -5.305 0.130 0.00 0.00 C+0 HETATM 73 N UNK 0 -3.492 -3.348 -1.013 0.00 0.00 N+0 HETATM 74 C UNK 0 -4.076 -2.144 -1.499 0.00 0.00 C+0 HETATM 75 O UNK 0 -3.308 -1.353 -2.095 0.00 0.00 O+0 HETATM 76 C UNK 0 -5.455 -1.851 -1.324 0.00 0.00 C+0 HETATM 77 C UNK 0 -6.157 -1.264 -2.578 0.00 0.00 C+0 HETATM 78 C UNK 0 -7.509 -0.837 -1.972 0.00 0.00 C+0 HETATM 79 C UNK 0 -7.379 -1.178 -0.503 0.00 0.00 C+0 HETATM 80 N UNK 0 -5.917 -0.883 -0.364 0.00 0.00 N+0 HETATM 81 C UNK 0 -5.260 0.026 0.434 0.00 0.00 C+0 HETATM 82 O UNK 0 -5.391 -0.110 1.712 0.00 0.00 O+0 HETATM 83 C UNK 0 -4.393 1.184 0.077 0.00 0.00 C+0 HETATM 84 C UNK 0 -5.308 2.373 -0.128 0.00 0.00 C+0 HETATM 85 C UNK 0 -6.147 2.746 0.998 0.00 0.00 C+0 HETATM 86 C UNK 0 -7.440 2.230 1.040 0.00 0.00 C+0 HETATM 87 C UNK 0 -8.328 2.497 2.049 0.00 0.00 C+0 HETATM 88 C UNK 0 -7.959 3.313 3.090 0.00 0.00 C+0 HETATM 89 O UNK 0 -8.890 3.556 4.089 0.00 0.00 O+0 HETATM 90 C UNK 0 -6.685 3.843 3.082 0.00 0.00 C+0 HETATM 91 C UNK 0 -5.793 3.555 2.039 0.00 0.00 C+0 HETATM 92 N UNK 0 -3.311 1.388 0.980 0.00 0.00 N+0 HETATM 93 C UNK 0 -2.445 2.456 1.195 0.00 0.00 C+0 HETATM 94 O UNK 0 -2.428 2.941 2.397 0.00 0.00 O+0 HETATM 95 H UNK 0 -2.854 6.531 -1.836 0.00 0.00 H+0 HETATM 96 H UNK 0 -1.982 5.001 -1.968 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.739 4.963 -1.710 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.569 5.138 0.523 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.179 7.017 1.540 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.807 7.434 -0.224 0.00 0.00 H+0 HETATM 101 H UNK 0 -3.478 7.434 0.399 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.566 5.145 0.339 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.562 4.724 1.727 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.449 2.865 0.712 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.480 2.599 -1.460 0.00 0.00 H+0 HETATM 106 H UNK 0 0.676 4.468 -1.553 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.605 4.424 -3.819 0.00 0.00 H+0 HETATM 108 H UNK 0 0.531 3.183 -4.348 0.00 0.00 H+0 HETATM 109 H UNK 0 1.248 5.419 -5.140 0.00 0.00 H+0 HETATM 110 H UNK 0 2.430 4.629 -4.002 0.00 0.00 H+0 HETATM 111 H UNK 0 2.067 7.039 -3.632 0.00 0.00 H+0 HETATM 112 H UNK 0 1.666 6.100 -2.187 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.116 7.355 -4.212 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.209 7.493 -2.520 0.00 0.00 H+0 HETATM 115 H UNK 0 2.044 2.170 -2.906 0.00 0.00 H+0 HETATM 116 H UNK 0 2.779 2.667 0.516 0.00 0.00 H+0 HETATM 117 H UNK 0 1.772 4.951 0.483 0.00 0.00 H+0 HETATM 118 H UNK 0 4.206 5.611 -0.988 0.00 0.00 H+0 HETATM 119 H UNK 0 2.958 6.761 -0.293 0.00 0.00 H+0 HETATM 120 H UNK 0 4.450 6.281 0.624 0.00 0.00 H+0 HETATM 121 H UNK 0 2.936 3.826 2.498 0.00 0.00 H+0 HETATM 122 H UNK 0 4.182 5.176 2.239 0.00 0.00 H+0 HETATM 123 H UNK 0 2.474 5.535 2.543 0.00 0.00 H+0 HETATM 124 H UNK 0 5.257 4.167 0.656 0.00 0.00 H+0 HETATM 125 H UNK 0 3.926 0.684 0.375 0.00 0.00 H+0 HETATM 126 H UNK 0 3.947 1.648 2.521 0.00 0.00 H+0 HETATM 127 H UNK 0 4.364 -0.064 2.609 0.00 0.00 H+0 HETATM 128 H UNK 0 5.998 3.447 3.122 0.00 0.00 H+0 HETATM 129 H UNK 0 8.360 3.047 4.247 0.00 0.00 H+0 HETATM 130 H UNK 0 9.948 0.836 4.870 0.00 0.00 H+0 HETATM 131 H UNK 0 10.028 -1.617 4.755 0.00 0.00 H+0 HETATM 132 H UNK 0 8.094 -2.791 3.730 0.00 0.00 H+0 HETATM 133 H UNK 0 6.151 -1.546 2.852 0.00 0.00 H+0 HETATM 134 H UNK 0 6.881 0.015 0.711 0.00 0.00 H+0 HETATM 135 H UNK 0 5.332 -2.637 -2.000 0.00 0.00 H+0 HETATM 136 H UNK 0 5.701 0.300 -2.260 0.00 0.00 H+0 HETATM 137 H UNK 0 5.321 -0.798 -3.621 0.00 0.00 H+0 HETATM 138 H UNK 0 8.669 -2.517 -2.321 0.00 0.00 H+0 HETATM 139 H UNK 0 3.504 -0.267 -1.753 0.00 0.00 H+0 HETATM 140 H UNK 0 1.316 -2.447 -0.160 0.00 0.00 H+0 HETATM 141 H UNK 0 3.452 -3.029 0.693 0.00 0.00 H+0 HETATM 142 H UNK 0 2.358 -4.395 0.761 0.00 0.00 H+0 HETATM 143 H UNK 0 4.357 -5.711 -2.493 0.00 0.00 H+0 HETATM 144 H UNK 0 3.232 -4.342 -2.626 0.00 0.00 H+0 HETATM 145 H UNK 0 0.925 -3.705 -2.562 0.00 0.00 H+0 HETATM 146 H UNK 0 -1.588 -5.636 -0.783 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.379 -6.788 1.282 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.481 -7.436 -0.083 0.00 0.00 H+0 HETATM 149 H UNK 0 2.053 -7.698 0.084 0.00 0.00 H+0 HETATM 150 H UNK 0 3.984 -7.711 1.515 0.00 0.00 H+0 HETATM 151 H UNK 0 3.906 -6.693 3.780 0.00 0.00 H+0 HETATM 152 H UNK 0 1.805 -5.655 4.531 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.142 -5.617 3.127 0.00 0.00 H+0 HETATM 154 H UNK 0 -0.438 -3.516 0.941 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.434 -3.268 0.792 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.624 -6.161 0.076 0.00 0.00 H+0 HETATM 157 H UNK 0 -4.583 -5.526 1.383 0.00 0.00 H+0 HETATM 158 H UNK 0 -4.657 -6.022 -2.313 0.00 0.00 H+0 HETATM 159 H UNK 0 -6.732 -6.336 -3.574 0.00 0.00 H+0 HETATM 160 H UNK 0 -8.855 -5.990 -2.470 0.00 0.00 H+0 HETATM 161 H UNK 0 -8.923 -5.328 -0.089 0.00 0.00 H+0 HETATM 162 H UNK 0 -6.823 -5.017 1.164 0.00 0.00 H+0 HETATM 163 H UNK 0 -2.814 -3.886 -1.655 0.00 0.00 H+0 HETATM 164 H UNK 0 -6.070 -2.788 -1.059 0.00 0.00 H+0 HETATM 165 H UNK 0 -5.557 -0.371 -2.845 0.00 0.00 H+0 HETATM 166 H UNK 0 -6.272 -2.010 -3.362 0.00 0.00 H+0 HETATM 167 H UNK 0 -8.340 -1.338 -2.468 0.00 0.00 H+0 HETATM 168 H UNK 0 -7.576 0.282 -2.073 0.00 0.00 H+0 HETATM 169 H UNK 0 -8.018 -0.676 0.177 0.00 0.00 H+0 HETATM 170 H UNK 0 -7.510 -2.294 -0.452 0.00 0.00 H+0 HETATM 171 H UNK 0 -4.033 0.953 -0.966 0.00 0.00 H+0 HETATM 172 H UNK 0 -5.878 2.271 -1.087 0.00 0.00 H+0 HETATM 173 H UNK 0 -4.611 3.236 -0.339 0.00 0.00 H+0 HETATM 174 H UNK 0 -7.785 1.603 0.243 0.00 0.00 H+0 HETATM 175 H UNK 0 -9.334 2.056 2.020 0.00 0.00 H+0 HETATM 176 H UNK 0 -8.710 4.141 4.890 0.00 0.00 H+0 HETATM 177 H UNK 0 -6.404 4.481 3.904 0.00 0.00 H+0 HETATM 178 H UNK 0 -4.833 4.029 2.139 0.00 0.00 H+0 HETATM 179 H UNK 0 -3.143 0.522 1.628 0.00 0.00 H+0 CONECT 1 2 95 96 97 CONECT 2 1 3 4 98 CONECT 3 2 99 100 101 CONECT 4 2 5 102 103 CONECT 5 4 6 93 104 CONECT 6 5 7 105 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 14 106 CONECT 10 9 11 107 108 CONECT 11 10 12 109 110 CONECT 12 11 13 111 112 CONECT 13 12 113 114 CONECT 14 9 15 115 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 21 116 CONECT 18 17 19 20 117 CONECT 19 18 118 119 120 CONECT 20 18 121 122 123 CONECT 21 17 22 124 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 35 125 CONECT 25 24 26 126 127 CONECT 26 25 27 34 CONECT 27 26 28 128 CONECT 28 27 29 129 CONECT 29 28 30 34 CONECT 30 29 31 130 CONECT 31 30 32 131 CONECT 32 31 33 132 CONECT 33 32 34 133 CONECT 34 33 26 29 CONECT 35 24 36 134 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 43 135 CONECT 39 38 40 136 137 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 138 CONECT 43 38 44 139 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 51 140 CONECT 47 46 48 141 142 CONECT 48 47 49 50 CONECT 49 48 143 144 CONECT 50 48 CONECT 51 46 52 145 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 62 146 CONECT 55 54 56 147 148 CONECT 56 55 57 61 CONECT 57 56 58 149 CONECT 58 57 59 150 CONECT 59 58 60 151 CONECT 60 59 61 152 CONECT 61 60 56 153 CONECT 62 54 63 154 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 73 155 CONECT 66 65 67 156 157 CONECT 67 66 68 72 CONECT 68 67 69 158 CONECT 69 68 70 159 CONECT 70 69 71 160 CONECT 71 70 72 161 CONECT 72 71 67 162 CONECT 73 65 74 163 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 77 80 164 CONECT 77 76 78 165 166 CONECT 78 77 79 167 168 CONECT 79 78 80 169 170 CONECT 80 79 81 76 CONECT 81 80 82 83 CONECT 82 81 CONECT 83 81 84 92 171 CONECT 84 83 85 172 173 CONECT 85 84 86 91 CONECT 86 85 87 174 CONECT 87 86 88 175 CONECT 88 87 89 90 CONECT 89 88 176 CONECT 90 88 91 177 CONECT 91 90 85 178 CONECT 92 83 93 179 CONECT 93 92 94 5 CONECT 94 93 CONECT 95 1 CONECT 96 1 CONECT 97 1 CONECT 98 2 CONECT 99 3 CONECT 100 3 CONECT 101 3 CONECT 102 4 CONECT 103 4 CONECT 104 5 CONECT 105 6 CONECT 106 9 CONECT 107 10 CONECT 108 10 CONECT 109 11 CONECT 110 11 CONECT 111 12 CONECT 112 12 CONECT 113 13 CONECT 114 13 CONECT 115 14 CONECT 116 17 CONECT 117 18 CONECT 118 19 CONECT 119 19 CONECT 120 19 CONECT 121 20 CONECT 122 20 CONECT 123 20 CONECT 124 21 CONECT 125 24 CONECT 126 25 CONECT 127 25 CONECT 128 27 CONECT 129 28 CONECT 130 30 CONECT 131 31 CONECT 132 32 CONECT 133 33 CONECT 134 35 CONECT 135 38 CONECT 136 39 CONECT 137 39 CONECT 138 42 CONECT 139 43 CONECT 140 46 CONECT 141 47 CONECT 142 47 CONECT 143 49 CONECT 144 49 CONECT 145 51 CONECT 146 54 CONECT 147 55 CONECT 148 55 CONECT 149 57 CONECT 150 58 CONECT 151 59 CONECT 152 60 CONECT 153 61 CONECT 154 62 CONECT 155 65 CONECT 156 66 CONECT 157 66 CONECT 158 68 CONECT 159 69 CONECT 160 70 CONECT 161 71 CONECT 162 72 CONECT 163 73 CONECT 164 76 CONECT 165 77 CONECT 166 77 CONECT 167 78 CONECT 168 78 CONECT 169 79 CONECT 170 79 CONECT 171 83 CONECT 172 84 CONECT 173 84 CONECT 174 86 CONECT 175 87 CONECT 176 89 CONECT 177 90 CONECT 178 91 CONECT 179 92 MASTER 0 0 0 0 0 0 0 0 179 0 370 0 END SMILES for NP0023908 (Loloatin B)[H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([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@@]([H])(N([H])C1=O)C([H])([H])C1=C([H])N([H])C3=C([H])C([H])=C([H])C([H])=C13)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])C2([H])[H])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)N([H])[H] INCHI for NP0023908 (Loloatin B)InChI=1S/C67H85N13O14/c1-37(2)29-47-59(86)78-53(32-41-23-25-43(81)26-24-41)67(94)80-28-14-22-54(80)65(92)77-49(31-40-17-9-6-10-18-40)61(88)73-48(30-39-15-7-5-8-16-39)60(87)75-51(34-55(69)82)62(89)76-52(35-56(83)84)63(90)74-50(33-42-36-70-45-20-12-11-19-44(42)45)64(91)79-57(38(3)4)66(93)71-46(21-13-27-68)58(85)72-47/h5-12,15-20,23-26,36-38,46-54,57,70,81H,13-14,21-22,27-35,68H2,1-4H3,(H2,69,82)(H,71,93)(H,72,85)(H,73,88)(H,74,90)(H,75,87)(H,76,89)(H,77,92)(H,78,86)(H,79,91)(H,83,84)/t46-,47-,48+,49-,50-,51-,52-,53+,54-,57-/m0/s1 3D Structure for NP0023908 (Loloatin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C67H85N13O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1296.4940 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1295.63389 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(3S,6R,9S,12S,15S,18S,21S,24S,27R,32aS)-21-(3-aminopropyl)-3,6-dibenzyl-9-(carbamoylmethyl)-27-[(4-hydroxyphenyl)methyl]-15-[(1H-indol-3-yl)methyl]-24-(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28-decaoxo-18-(propan-2-yl)-dotriacontahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28-decaazacyclotriacontan-12-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(3S,6R,9S,12S,15S,18S,21S,24S,27R,32aS)-21-(3-aminopropyl)-3,6-dibenzyl-9-(carbamoylmethyl)-27-[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-18-isopropyl-24-(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28-decaoxo-docosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28-decaazacyclotriacontan-12-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2=CC=C(O)C=C2)NC1=O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C67H85N13O14/c1-37(2)29-47-59(86)78-53(32-41-23-25-43(81)26-24-41)67(94)80-28-14-22-54(80)65(92)77-49(31-40-17-9-6-10-18-40)61(88)73-48(30-39-15-7-5-8-16-39)60(87)75-51(34-55(69)82)62(89)76-52(35-56(83)84)63(90)74-50(33-42-36-70-45-20-12-11-19-44(42)45)64(91)79-57(38(3)4)66(93)71-46(21-13-27-68)58(85)72-47/h5-12,15-20,23-26,36-38,46-54,57,70,81H,13-14,21-22,27-35,68H2,1-4H3,(H2,69,82)(H,71,93)(H,72,85)(H,73,88)(H,74,90)(H,75,87)(H,76,89)(H,77,92)(H,78,86)(H,79,91)(H,83,84)/t46-,47-,48+,49-,50-,51-,52-,53+,54-,57-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MIWBQDHORMXYDV-FLSVJYGXSA-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 | NPA002997 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 10282516 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 16135598 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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