Showing NP-Card for Friulimicin D (NP0003516)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:44:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:46:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003516 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Friulimicin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2S)-2-[(3S,4R,7S,13R,16R,22S,28S,31S,34R)-16-[(1R)-1-aminoethyl]-22,28-bis(carboxymethyl)-6,15,18,21,24,27,30,33-octahydroxy-3-{[(2S)-1-hydroxy-2-{[(3Z)-1-hydroxy-12-methyltetradec-3-en-1-ylidene]amino}-3-(C-hydroxycarbonimidoyl)propylidene]amino}-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-31-yl]propanoic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Friulimicin D is found in Actinoplanes and Actinoplanes friuliensis. Based on a literature review very few articles have been published on (2S)-2-[(3S,4R,7S,13R,16R,22S,28S,31S,34R)-16-[(1R)-1-aminoethyl]-22,28-bis(carboxymethyl)-6,15,18,21,24,27,30,33-octahydroxy-3-{[(2S)-1-hydroxy-2-{[(3Z)-1-hydroxy-12-methyltetradec-3-en-1-ylidene]amino}-3-(C-hydroxycarbonimidoyl)propylidene]amino}-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-31-yl]propanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003516 (Friulimicin D)
Mrv1652307012117093D
189191 0 0 0 0 999 V2000
15.6199 1.3707 -2.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0761 1.4476 -0.9426 C 0 0 1 0 0 0 0 0 0 0 0 0
14.8838 1.4974 -0.0002 C 0 0 2 0 0 0 0 0 0 0 0 0
15.3837 1.5491 1.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0370 0.3076 -0.2767 C 0 0 2 0 0 0 0 0 0 0 0 0
12.8447 0.1182 0.5578 C 0 0 2 0 0 0 0 0 0 0 0 0
11.7781 1.1314 0.6099 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1040 1.4023 -0.6832 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9383 2.3898 -0.5239 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9660 1.7973 0.5132 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5419 0.4144 0.0310 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7406 0.4146 -1.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6029 -0.2962 -1.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1258 -1.0810 -0.1714 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7035 -0.9957 0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8229 -0.4239 -0.3222 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4231 -1.6367 1.5648 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3093 -1.9533 2.2909 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6470 -1.9048 3.7782 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7161 -2.8191 4.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1897 -2.6836 5.5320 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2179 -3.6799 3.4632 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9749 -1.2629 2.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5613 -0.5967 3.1090 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2478 -1.4246 0.9664 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0300 -1.1523 0.3859 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2566 -1.3206 -1.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2359 -0.2519 -1.7814 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4796 -2.5765 -1.7334 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4613 -2.6253 -2.7975 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5606 -3.9317 -3.5071 C 0 0 1 0 0 0 0 0 0 0 0 0
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-7.1940 -6.3695 0.1270 C 0 0 2 0 0 0 0 0 0 0 0 0
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-8.6104 2.1068 0.7147 N 0 0 0 0 0 0 0 0 0 0 0 0
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-7.3555 7.2332 0.0086 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.0424 4.6836 -0.7330 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4651 3.3621 -0.1730 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.8189 0.0470 0.6272 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4831 1.0045 1.6899 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4373 0.3198 -2.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4301 1.7464 -3.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6899 1.9334 -2.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7339 0.6139 -0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6478 2.4011 -0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3619 2.4594 -0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7058 1.0999 2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3771 1.0189 1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5920 2.6100 1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6955 -0.5973 -0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8322 0.3022 -1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2068 -0.1332 1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3636 -0.8615 0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0675 0.8288 1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2493 2.0909 0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8482 1.9836 -1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8564 0.5314 -1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4294 2.4629 -1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3322 3.3047 -0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3428 1.8276 1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0756 2.4518 0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4454 -0.2422 -0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0895 -0.0452 0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0986 1.0139 -2.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0929 -0.1933 -2.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8013 -1.2805 0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.8632 -0.8673 4.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6808 -2.1575 4.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0537 -3.1563 5.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6610 -2.0977 6.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8942 -2.0352 0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
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93189 1 0 0 0 0
M END
3D MOL for NP0003516 (Friulimicin D)
RDKit 3D
189191 0 0 0 0 0 0 0 0999 V2000
15.6199 1.3707 -2.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
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93187 1 0
93188 1 0
93189 1 0
M END
3D SDF for NP0003516 (Friulimicin D)
Mrv1652307012117093D
189191 0 0 0 0 999 V2000
15.6199 1.3707 -2.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0761 1.4476 -0.9426 C 0 0 1 0 0 0 0 0 0 0 0 0
14.8838 1.4974 -0.0002 C 0 0 2 0 0 0 0 0 0 0 0 0
15.3837 1.5491 1.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0370 0.3076 -0.2767 C 0 0 2 0 0 0 0 0 0 0 0 0
12.8447 0.1182 0.5578 C 0 0 2 0 0 0 0 0 0 0 0 0
11.7781 1.1314 0.6099 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1040 1.4023 -0.6832 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9383 2.3898 -0.5239 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9660 1.7973 0.5132 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5419 0.4144 0.0310 C 0 0 1 0 0 0 0 0 0 0 0 0
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6.1258 -1.0810 -0.1714 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7035 -0.9957 0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.4231 -1.6367 1.5648 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3093 -1.9533 2.2909 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6470 -1.9048 3.7782 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7161 -2.8191 4.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.2714 -3.3990 -0.4701 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7108 -3.2118 -0.5691 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1866 -2.4084 0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6614 -3.0930 1.5647 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1532 -1.0219 0.7144 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.6093 -0.0514 -0.2652 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.9286 -0.4090 -0.8833 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.0400 -0.5432 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1978 -0.7679 -0.3784 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8626 -0.4307 1.4167 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7016 1.2988 0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8717 1.7907 0.5046 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6104 2.1068 0.7147 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4821 2.4861 -0.1180 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9413 3.6377 -0.9321 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3616 3.3477 -2.1133 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9688 4.9850 -0.5525 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8373 5.7887 -0.0571 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3555 7.2332 0.0086 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3558 8.2286 0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8612 7.6499 -1.2817 N 0 0 2 0 0 0 0 0 0 0 0 0
-5.7182 5.6818 -1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7646 6.6174 -1.9234 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6760 4.7903 -1.1303 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4375 4.5379 -0.4748 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9823 5.5015 0.5809 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7608 6.8979 0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7901 5.3725 1.8643 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3975 4.5755 -1.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8345 5.0044 -2.7030 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0612 4.2475 -1.5661 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1699 5.0289 -1.9067 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0424 4.6836 -0.7330 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4651 3.3621 -0.1730 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4202 2.9514 -1.2713 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3366 1.8592 -1.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4474 2.1135 -1.8421 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3659 0.6169 -0.6047 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8189 0.0470 0.6272 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4831 1.0045 1.6899 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4373 0.3198 -2.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4301 1.7464 -3.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6899 1.9334 -2.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7339 0.6139 -0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6478 2.4011 -0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3619 2.4594 -0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7058 1.0999 2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3771 1.0189 1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5920 2.6100 1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6955 -0.5973 -0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8322 0.3022 -1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2068 -0.1332 1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3636 -0.8615 0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0675 0.8288 1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2493 2.0909 0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8482 1.9836 -1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8564 0.5314 -1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4294 2.4629 -1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3322 3.3047 -0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3428 1.8276 1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0756 2.4518 0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4454 -0.2422 -0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0895 -0.0452 0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0986 1.0139 -2.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0929 -0.1933 -2.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8013 -1.2805 0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0952 -2.1829 -0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3871 -1.9275 2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9932 -3.0220 1.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8632 -0.8673 4.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6808 -2.1575 4.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0537 -3.1563 5.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6610 -2.0977 6.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8942 -2.0352 0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6289 -2.0892 0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4702 -2.4565 -2.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3741 -1.7438 -3.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8143 -4.1221 -4.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5637 -3.9655 -4.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7170 -5.9719 -2.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2868 -4.7906 -1.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5364 -5.2860 -2.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0819 -5.8674 -1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0088 -3.8156 -0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4615 -3.2689 -0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1640 -5.9181 -0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5741 -5.0499 1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5942 -5.6007 1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4515 -4.0312 1.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6780 -5.6402 2.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2847 -8.4273 2.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4425 -7.4771 -1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2870 -6.0606 -1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1558 -5.8668 0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5251 -6.4009 1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7897 -8.4010 1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7329 -2.7486 0.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9770 -2.5894 -1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2906 -4.1240 -0.6619 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7490 -0.6181 1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8653 0.0165 -1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9248 -1.2960 -1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1867 0.4456 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6010 -0.0047 1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5885 2.4942 1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2683 1.6183 -0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6187 2.7478 0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9176 5.5004 -0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6083 5.4090 0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2257 7.2370 0.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3431 7.8544 0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3314 9.1250 -0.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6831 8.6752 1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5343 8.4223 -1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0908 6.8813 -1.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7957 4.0727 -1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5095 3.5632 0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9601 5.1016 0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3657 7.2652 -0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0060 7.5521 1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6999 7.1486 -0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4883 4.5094 1.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3276 6.3201 2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1591 5.2130 2.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5334 4.5603 -2.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0112 6.0714 -2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1075 4.4849 -1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0998 5.4667 0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0358 3.6979 0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3154 2.6582 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2755 2.8343 -2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9153 -0.2028 -1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7891 -0.4704 1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1705 1.9127 1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7332 0.6136 2.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5650 1.2934 1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
18 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 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 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
38 44 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
47 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
59 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
71 75 1 0 0 0 0
75 76 2 0 0 0 0
75 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
79 81 1 0 0 0 0
78 82 1 0 0 0 0
82 83 2 0 0 0 0
82 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 1 0 0 0 0
89 90 2 0 0 0 0
89 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
92 26 1 0 0 0 0
34 29 1 0 0 0 0
88 84 1 0 0 0 0
1 94 1 0 0 0 0
1 95 1 0 0 0 0
1 96 1 0 0 0 0
2 97 1 0 0 0 0
2 98 1 0 0 0 0
3 99 1 6 0 0 0
4100 1 0 0 0 0
4101 1 0 0 0 0
4102 1 0 0 0 0
5103 1 0 0 0 0
5104 1 0 0 0 0
6105 1 0 0 0 0
6106 1 0 0 0 0
7107 1 0 0 0 0
7108 1 0 0 0 0
8109 1 0 0 0 0
8110 1 0 0 0 0
9111 1 0 0 0 0
9112 1 0 0 0 0
10113 1 0 0 0 0
10114 1 0 0 0 0
11115 1 0 0 0 0
11116 1 0 0 0 0
12117 1 0 0 0 0
13118 1 0 0 0 0
14119 1 0 0 0 0
14120 1 0 0 0 0
17121 1 0 0 0 0
18122 1 6 0 0 0
19123 1 0 0 0 0
19124 1 0 0 0 0
21125 1 0 0 0 0
21126 1 0 0 0 0
25127 1 0 0 0 0
26128 1 1 0 0 0
30129 1 0 0 0 0
30130 1 0 0 0 0
31131 1 0 0 0 0
31132 1 0 0 0 0
32133 1 0 0 0 0
32134 1 0 0 0 0
33135 1 0 0 0 0
33136 1 0 0 0 0
34137 1 1 0 0 0
37138 1 0 0 0 0
38139 1 1 0 0 0
39140 1 1 0 0 0
40141 1 0 0 0 0
40142 1 0 0 0 0
40143 1 0 0 0 0
43144 1 0 0 0 0
46145 1 0 0 0 0
47146 1 6 0 0 0
48147 1 0 0 0 0
48148 1 0 0 0 0
51149 1 0 0 0 0
54150 1 0 0 0 0
55151 1 0 0 0 0
55152 1 0 0 0 0
58153 1 0 0 0 0
59154 1 6 0 0 0
60155 1 0 0 0 0
60156 1 0 0 0 0
63157 1 0 0 0 0
66158 1 0 0 0 0
67159 1 0 0 0 0
67160 1 0 0 0 0
70161 1 0 0 0 0
71162 1 1 0 0 0
72163 1 1 0 0 0
73164 1 0 0 0 0
73165 1 0 0 0 0
73166 1 0 0 0 0
74167 1 0 0 0 0
74168 1 0 0 0 0
77169 1 0 0 0 0
78170 1 1 0 0 0
79171 1 1 0 0 0
80172 1 0 0 0 0
80173 1 0 0 0 0
80174 1 0 0 0 0
81175 1 0 0 0 0
81176 1 0 0 0 0
81177 1 0 0 0 0
85178 1 0 0 0 0
85179 1 0 0 0 0
86180 1 0 0 0 0
86181 1 0 0 0 0
87182 1 0 0 0 0
87183 1 0 0 0 0
88184 1 6 0 0 0
91185 1 0 0 0 0
92186 1 1 0 0 0
93187 1 0 0 0 0
93188 1 0 0 0 0
93189 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003516
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)C([H])([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])([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])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])[C@]([H])(N([H])C(=O)[C@@]3([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C1=O)[C@]([H])(N([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])[C@@]([H])(C(=O)O[H])C([H])([H])[H])C([H])([H])C(=O)O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C60H96N14O19/c1-8-32(4)20-15-13-11-9-10-12-14-16-23-42(76)66-36(26-41(62)75)53(85)72-50-35(7)65-54(86)40-22-19-25-74(40)58(90)47(31(2)3)70-57(89)49(34(6)61)69-44(78)30-64-51(83)37(27-45(79)80)67-43(77)29-63-52(84)38(28-46(81)82)68-56(88)48(33(5)60(92)93)71-55(87)39-21-17-18-24-73(39)59(50)91/h14,16,31-40,47-50H,8-13,15,17-30,61H2,1-7H3,(H2,62,75)(H,63,84)(H,64,83)(H,65,86)(H,66,76)(H,67,77)(H,68,88)(H,69,78)(H,70,89)(H,71,87)(H,72,85)(H,79,80)(H,81,82)(H,92,93)/b16-14-/t32-,33-,34+,35+,36-,37-,38-,39+,40-,47+,48-,49+,50-/m0/s1
> <INCHI_KEY>
YCENLAAIZVXNOG-JCDMCXPCSA-N
> <FORMULA>
C60H96N14O19
> <MOLECULAR_WEIGHT>
1317.507
> <EXACT_MASS>
1316.697616927
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
189
> <JCHEM_AVERAGE_POLARIZABILITY>
138.66806796621114
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-[(3S,7S,13R,16R,22S,28S,31S,34R)-16-[(1R)-1-aminoethyl]-3-[(2S)-3-carbamoyl-2-[(3Z,12S)-12-methyltetradec-3-enamido]propanamido]-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-31-yl]propanoic acid
> <ALOGPS_LOGP>
-0.33
> <JCHEM_LOGP>
-6.711022104755966
> <ALOGPS_LOGS>
-5.02
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.5784470306908602
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0826391449630757
> <JCHEM_PKA_STRONGEST_BASIC>
8.32633044043803
> <JCHEM_POLAR_SURFACE_AREA>
512.6299999999998
> <JCHEM_REFRACTIVITY>
326.38360000000023
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.26e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(3S,7S,13R,16R,22S,28S,31S,34R)-16-[(1R)-1-aminoethyl]-3-[(2S)-3-carbamoyl-2-[(3Z,12S)-12-methyltetradec-3-enamido]propanamido]-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-31-yl]propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003516 (Friulimicin D)
RDKit 3D
189191 0 0 0 0 0 0 0 0999 V2000
15.6199 1.3707 -2.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0761 1.4476 -0.9426 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8838 1.4974 -0.0002 C 0 0 2 0 0 0 0 0 0 0 0 0
15.3837 1.5491 1.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0370 0.3076 -0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8447 0.1182 0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7781 1.1314 0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1040 1.4023 -0.6832 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9383 2.3898 -0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9660 1.7973 0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5419 0.4144 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7406 0.4146 -1.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6029 -0.2962 -1.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1258 -1.0810 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7035 -0.9957 0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8229 -0.4239 -0.3222 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4231 -1.6367 1.5648 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3093 -1.9533 2.2909 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6470 -1.9048 3.7782 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7161 -2.8191 4.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1897 -2.6836 5.5320 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2179 -3.6799 3.4632 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9749 -1.2629 2.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0003516 (Friulimicin D)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 15.620 1.371 -2.366 0.00 0.00 C+0 HETATM 2 C UNK 0 16.076 1.448 -0.943 0.00 0.00 C+0 HETATM 3 C UNK 0 14.884 1.497 -0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 15.384 1.549 1.406 0.00 0.00 C+0 HETATM 5 C UNK 0 14.037 0.308 -0.277 0.00 0.00 C+0 HETATM 6 C UNK 0 12.845 0.118 0.558 0.00 0.00 C+0 HETATM 7 C UNK 0 11.778 1.131 0.610 0.00 0.00 C+0 HETATM 8 C UNK 0 11.104 1.402 -0.683 0.00 0.00 C+0 HETATM 9 C UNK 0 9.938 2.390 -0.524 0.00 0.00 C+0 HETATM 10 C UNK 0 8.966 1.797 0.513 0.00 0.00 C+0 HETATM 11 C UNK 0 8.542 0.414 0.031 0.00 0.00 C+0 HETATM 12 C UNK 0 7.741 0.415 -1.173 0.00 0.00 C+0 HETATM 13 C UNK 0 6.603 -0.296 -1.246 0.00 0.00 C+0 HETATM 14 C UNK 0 6.126 -1.081 -0.171 0.00 0.00 C+0 HETATM 15 C UNK 0 4.704 -0.996 0.329 0.00 0.00 C+0 HETATM 16 O UNK 0 3.823 -0.424 -0.322 0.00 0.00 O+0 HETATM 17 N UNK 0 4.423 -1.637 1.565 0.00 0.00 N+0 HETATM 18 C UNK 0 3.309 -1.953 2.291 0.00 0.00 C+0 HETATM 19 C UNK 0 3.647 -1.905 3.778 0.00 0.00 C+0 HETATM 20 C UNK 0 4.716 -2.819 4.193 0.00 0.00 C+0 HETATM 21 N UNK 0 5.190 -2.684 5.532 0.00 0.00 N+0 HETATM 22 O UNK 0 5.218 -3.680 3.463 0.00 0.00 O+0 HETATM 23 C UNK 0 1.975 -1.263 2.164 0.00 0.00 C+0 HETATM 24 O UNK 0 1.561 -0.597 3.109 0.00 0.00 O+0 HETATM 25 N UNK 0 1.248 -1.425 0.966 0.00 0.00 N+0 HETATM 26 C UNK 0 0.030 -1.152 0.386 0.00 0.00 C+0 HETATM 27 C UNK 0 0.257 -1.321 -1.123 0.00 0.00 C+0 HETATM 28 O UNK 0 0.236 -0.252 -1.781 0.00 0.00 O+0 HETATM 29 N UNK 0 0.480 -2.576 -1.733 0.00 0.00 N+0 HETATM 30 C UNK 0 1.461 -2.625 -2.797 0.00 0.00 C+0 HETATM 31 C UNK 0 1.561 -3.932 -3.507 0.00 0.00 C+0 HETATM 32 C UNK 0 1.531 -5.011 -2.425 0.00 0.00 C+0 HETATM 33 C UNK 0 0.113 -5.011 -1.905 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.288 -3.715 -1.255 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.736 -3.505 -1.491 0.00 0.00 C+0 HETATM 36 O UNK 0 -1.981 -2.774 -2.532 0.00 0.00 O+0 HETATM 37 N UNK 0 -2.810 -3.997 -0.730 0.00 0.00 N+0 HETATM 38 C UNK 0 -3.161 -5.370 -0.468 0.00 0.00 C+0 HETATM 39 C UNK 0 -3.665 -5.579 0.934 0.00 0.00 C+0 HETATM 40 C UNK 0 -2.508 -5.138 1.849 0.00 0.00 C+0 HETATM 41 C UNK 0 -3.737 -7.066 1.151 0.00 0.00 C+0 HETATM 42 O UNK 0 -3.435 -7.888 0.239 0.00 0.00 O+0 HETATM 43 O UNK 0 -4.157 -7.471 2.419 0.00 0.00 O+0 HETATM 44 C UNK 0 -4.010 -5.953 -1.528 0.00 0.00 C+0 HETATM 45 O UNK 0 -3.419 -5.991 -2.677 0.00 0.00 O+0 HETATM 46 N UNK 0 -5.309 -6.454 -1.471 0.00 0.00 N+0 HETATM 47 C UNK 0 -6.544 -5.799 -1.087 0.00 0.00 C+0 HETATM 48 C UNK 0 -7.194 -6.370 0.127 0.00 0.00 C+0 HETATM 49 C UNK 0 -7.557 -7.788 -0.117 0.00 0.00 C+0 HETATM 50 O UNK 0 -7.419 -8.325 -1.239 0.00 0.00 O+0 HETATM 51 O UNK 0 -8.071 -8.565 0.929 0.00 0.00 O+0 HETATM 52 C UNK 0 -6.492 -4.330 -1.162 0.00 0.00 C+0 HETATM 53 O UNK 0 -5.594 -3.897 -1.991 0.00 0.00 O+0 HETATM 54 N UNK 0 -7.271 -3.399 -0.470 0.00 0.00 N+0 HETATM 55 C UNK 0 -8.711 -3.212 -0.569 0.00 0.00 C+0 HETATM 56 C UNK 0 -9.187 -2.408 0.600 0.00 0.00 C+0 HETATM 57 O UNK 0 -9.661 -3.093 1.565 0.00 0.00 O+0 HETATM 58 N UNK 0 -9.153 -1.022 0.714 0.00 0.00 N+0 HETATM 59 C UNK 0 -9.609 -0.051 -0.265 0.00 0.00 C+0 HETATM 60 C UNK 0 -10.929 -0.409 -0.883 0.00 0.00 C+0 HETATM 61 C UNK 0 -12.040 -0.543 0.050 0.00 0.00 C+0 HETATM 62 O UNK 0 -13.198 -0.768 -0.378 0.00 0.00 O+0 HETATM 63 O UNK 0 -11.863 -0.431 1.417 0.00 0.00 O+0 HETATM 64 C UNK 0 -9.702 1.299 0.325 0.00 0.00 C+0 HETATM 65 O UNK 0 -10.872 1.791 0.505 0.00 0.00 O+0 HETATM 66 N UNK 0 -8.610 2.107 0.715 0.00 0.00 N+0 HETATM 67 C UNK 0 -7.482 2.486 -0.118 0.00 0.00 C+0 HETATM 68 C UNK 0 -7.941 3.638 -0.932 0.00 0.00 C+0 HETATM 69 O UNK 0 -8.362 3.348 -2.113 0.00 0.00 O+0 HETATM 70 N UNK 0 -7.969 4.985 -0.553 0.00 0.00 N+0 HETATM 71 C UNK 0 -6.837 5.789 -0.057 0.00 0.00 C+0 HETATM 72 C UNK 0 -7.356 7.233 0.009 0.00 0.00 C+0 HETATM 73 C UNK 0 -6.356 8.229 0.481 0.00 0.00 C+0 HETATM 74 N UNK 0 -7.861 7.650 -1.282 0.00 0.00 N+0 HETATM 75 C UNK 0 -5.718 5.682 -1.022 0.00 0.00 C+0 HETATM 76 O UNK 0 -5.765 6.617 -1.923 0.00 0.00 O+0 HETATM 77 N UNK 0 -4.676 4.790 -1.130 0.00 0.00 N+0 HETATM 78 C UNK 0 -3.438 4.538 -0.475 0.00 0.00 C+0 HETATM 79 C UNK 0 -2.982 5.502 0.581 0.00 0.00 C+0 HETATM 80 C UNK 0 -2.761 6.898 0.159 0.00 0.00 C+0 HETATM 81 C UNK 0 -3.790 5.372 1.864 0.00 0.00 C+0 HETATM 82 C UNK 0 -2.397 4.575 -1.549 0.00 0.00 C+0 HETATM 83 O UNK 0 -2.834 5.004 -2.703 0.00 0.00 O+0 HETATM 84 N UNK 0 -1.061 4.247 -1.566 0.00 0.00 N+0 HETATM 85 C UNK 0 0.170 5.029 -1.907 0.00 0.00 C+0 HETATM 86 C UNK 0 1.042 4.684 -0.733 0.00 0.00 C+0 HETATM 87 C UNK 0 0.465 3.362 -0.173 0.00 0.00 C+0 HETATM 88 C UNK 0 -0.420 2.951 -1.271 0.00 0.00 C+0 HETATM 89 C UNK 0 -1.337 1.859 -1.185 0.00 0.00 C+0 HETATM 90 O UNK 0 -2.447 2.114 -1.842 0.00 0.00 O+0 HETATM 91 N UNK 0 -1.366 0.617 -0.605 0.00 0.00 N+0 HETATM 92 C UNK 0 -0.819 0.047 0.627 0.00 0.00 C+0 HETATM 93 C UNK 0 -0.483 1.004 1.690 0.00 0.00 C+0 HETATM 94 H UNK 0 15.437 0.320 -2.696 0.00 0.00 H+0 HETATM 95 H UNK 0 16.430 1.746 -3.042 0.00 0.00 H+0 HETATM 96 H UNK 0 14.690 1.933 -2.505 0.00 0.00 H+0 HETATM 97 H UNK 0 16.734 0.614 -0.633 0.00 0.00 H+0 HETATM 98 H UNK 0 16.648 2.401 -0.834 0.00 0.00 H+0 HETATM 99 H UNK 0 14.362 2.459 -0.267 0.00 0.00 H+0 HETATM 100 H UNK 0 14.706 1.100 2.142 0.00 0.00 H+0 HETATM 101 H UNK 0 16.377 1.019 1.492 0.00 0.00 H+0 HETATM 102 H UNK 0 15.592 2.610 1.691 0.00 0.00 H+0 HETATM 103 H UNK 0 14.695 -0.597 -0.125 0.00 0.00 H+0 HETATM 104 H UNK 0 13.832 0.302 -1.376 0.00 0.00 H+0 HETATM 105 H UNK 0 13.207 -0.133 1.601 0.00 0.00 H+0 HETATM 106 H UNK 0 12.364 -0.862 0.201 0.00 0.00 H+0 HETATM 107 H UNK 0 11.068 0.829 1.422 0.00 0.00 H+0 HETATM 108 H UNK 0 12.249 2.091 0.993 0.00 0.00 H+0 HETATM 109 H UNK 0 11.848 1.984 -1.314 0.00 0.00 H+0 HETATM 110 H UNK 0 10.856 0.531 -1.300 0.00 0.00 H+0 HETATM 111 H UNK 0 9.429 2.463 -1.470 0.00 0.00 H+0 HETATM 112 H UNK 0 10.332 3.305 -0.111 0.00 0.00 H+0 HETATM 113 H UNK 0 9.343 1.828 1.530 0.00 0.00 H+0 HETATM 114 H UNK 0 8.076 2.452 0.454 0.00 0.00 H+0 HETATM 115 H UNK 0 9.445 -0.242 -0.158 0.00 0.00 H+0 HETATM 116 H UNK 0 8.089 -0.045 0.938 0.00 0.00 H+0 HETATM 117 H UNK 0 8.099 1.014 -2.023 0.00 0.00 H+0 HETATM 118 H UNK 0 6.093 -0.193 -2.229 0.00 0.00 H+0 HETATM 119 H UNK 0 6.801 -1.281 0.696 0.00 0.00 H+0 HETATM 120 H UNK 0 6.095 -2.183 -0.612 0.00 0.00 H+0 HETATM 121 H UNK 0 5.387 -1.928 2.049 0.00 0.00 H+0 HETATM 122 H UNK 0 2.993 -3.022 1.979 0.00 0.00 H+0 HETATM 123 H UNK 0 3.863 -0.867 4.088 0.00 0.00 H+0 HETATM 124 H UNK 0 2.681 -2.158 4.316 0.00 0.00 H+0 HETATM 125 H UNK 0 6.054 -3.156 5.855 0.00 0.00 H+0 HETATM 126 H UNK 0 4.661 -2.098 6.197 0.00 0.00 H+0 HETATM 127 H UNK 0 1.894 -2.035 0.262 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.629 -2.089 0.680 0.00 0.00 H+0 HETATM 129 H UNK 0 2.470 -2.457 -2.314 0.00 0.00 H+0 HETATM 130 H UNK 0 1.374 -1.744 -3.497 0.00 0.00 H+0 HETATM 131 H UNK 0 0.814 -4.122 -4.277 0.00 0.00 H+0 HETATM 132 H UNK 0 2.564 -3.966 -4.009 0.00 0.00 H+0 HETATM 133 H UNK 0 1.717 -5.972 -2.925 0.00 0.00 H+0 HETATM 134 H UNK 0 2.287 -4.791 -1.652 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.536 -5.286 -2.745 0.00 0.00 H+0 HETATM 136 H UNK 0 0.082 -5.867 -1.174 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.009 -3.816 -0.186 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.462 -3.269 -0.302 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.164 -5.918 -0.477 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.574 -5.050 1.196 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.594 -5.601 1.401 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.451 -4.031 1.911 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.678 -5.640 2.816 0.00 0.00 H+0 HETATM 144 H UNK 0 -4.285 -8.427 2.675 0.00 0.00 H+0 HETATM 145 H UNK 0 -5.442 -7.477 -1.759 0.00 0.00 H+0 HETATM 146 H UNK 0 -7.287 -6.061 -1.939 0.00 0.00 H+0 HETATM 147 H UNK 0 -8.156 -5.867 0.384 0.00 0.00 H+0 HETATM 148 H UNK 0 -6.525 -6.401 1.030 0.00 0.00 H+0 HETATM 149 H UNK 0 -7.790 -8.401 1.875 0.00 0.00 H+0 HETATM 150 H UNK 0 -6.733 -2.749 0.193 0.00 0.00 H+0 HETATM 151 H UNK 0 -8.977 -2.589 -1.457 0.00 0.00 H+0 HETATM 152 H UNK 0 -9.291 -4.124 -0.662 0.00 0.00 H+0 HETATM 153 H UNK 0 -8.749 -0.618 1.618 0.00 0.00 H+0 HETATM 154 H UNK 0 -8.865 0.017 -1.113 0.00 0.00 H+0 HETATM 155 H UNK 0 -10.925 -1.296 -1.532 0.00 0.00 H+0 HETATM 156 H UNK 0 -11.187 0.446 -1.576 0.00 0.00 H+0 HETATM 157 H UNK 0 -12.601 -0.005 1.960 0.00 0.00 H+0 HETATM 158 H UNK 0 -8.588 2.494 1.712 0.00 0.00 H+0 HETATM 159 H UNK 0 -7.268 1.618 -0.773 0.00 0.00 H+0 HETATM 160 H UNK 0 -6.619 2.748 0.526 0.00 0.00 H+0 HETATM 161 H UNK 0 -8.918 5.500 -0.628 0.00 0.00 H+0 HETATM 162 H UNK 0 -6.608 5.409 0.934 0.00 0.00 H+0 HETATM 163 H UNK 0 -8.226 7.237 0.699 0.00 0.00 H+0 HETATM 164 H UNK 0 -5.343 7.854 0.593 0.00 0.00 H+0 HETATM 165 H UNK 0 -6.331 9.125 -0.219 0.00 0.00 H+0 HETATM 166 H UNK 0 -6.683 8.675 1.452 0.00 0.00 H+0 HETATM 167 H UNK 0 -8.534 8.422 -1.246 0.00 0.00 H+0 HETATM 168 H UNK 0 -8.091 6.881 -1.916 0.00 0.00 H+0 HETATM 169 H UNK 0 -4.796 4.073 -1.954 0.00 0.00 H+0 HETATM 170 H UNK 0 -3.510 3.563 0.056 0.00 0.00 H+0 HETATM 171 H UNK 0 -1.960 5.102 0.884 0.00 0.00 H+0 HETATM 172 H UNK 0 -3.366 7.265 -0.659 0.00 0.00 H+0 HETATM 173 H UNK 0 -3.006 7.552 1.050 0.00 0.00 H+0 HETATM 174 H UNK 0 -1.700 7.149 -0.060 0.00 0.00 H+0 HETATM 175 H UNK 0 -4.488 4.509 1.841 0.00 0.00 H+0 HETATM 176 H UNK 0 -4.328 6.320 2.053 0.00 0.00 H+0 HETATM 177 H UNK 0 -3.159 5.213 2.764 0.00 0.00 H+0 HETATM 178 H UNK 0 0.533 4.560 -2.846 0.00 0.00 H+0 HETATM 179 H UNK 0 -0.011 6.071 -2.088 0.00 0.00 H+0 HETATM 180 H UNK 0 2.107 4.485 -1.044 0.00 0.00 H+0 HETATM 181 H UNK 0 1.100 5.467 0.039 0.00 0.00 H+0 HETATM 182 H UNK 0 -0.036 3.698 0.755 0.00 0.00 H+0 HETATM 183 H UNK 0 1.315 2.658 0.008 0.00 0.00 H+0 HETATM 184 H UNK 0 0.276 2.834 -2.183 0.00 0.00 H+0 HETATM 185 H UNK 0 -1.915 -0.203 -1.120 0.00 0.00 H+0 HETATM 186 H UNK 0 -1.789 -0.470 1.130 0.00 0.00 H+0 HETATM 187 H UNK 0 -1.171 1.913 1.660 0.00 0.00 H+0 HETATM 188 H UNK 0 -0.733 0.614 2.736 0.00 0.00 H+0 HETATM 189 H UNK 0 0.565 1.293 1.718 0.00 0.00 H+0 CONECT 1 2 94 95 96 CONECT 2 1 3 97 98 CONECT 3 2 4 5 99 CONECT 4 3 100 101 102 CONECT 5 3 6 103 104 CONECT 6 5 7 105 106 CONECT 7 6 8 107 108 CONECT 8 7 9 109 110 CONECT 9 8 10 111 112 CONECT 10 9 11 113 114 CONECT 11 10 12 115 116 CONECT 12 11 13 117 CONECT 13 12 14 118 CONECT 14 13 15 119 120 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 121 CONECT 18 17 19 23 122 CONECT 19 18 20 123 124 CONECT 20 19 21 22 CONECT 21 20 125 126 CONECT 22 20 CONECT 23 18 24 25 CONECT 24 23 CONECT 25 23 26 127 CONECT 26 25 27 92 128 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 34 CONECT 30 29 31 129 130 CONECT 31 30 32 131 132 CONECT 32 31 33 133 134 CONECT 33 32 34 135 136 CONECT 34 33 35 29 137 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 138 CONECT 38 37 39 44 139 CONECT 39 38 40 41 140 CONECT 40 39 141 142 143 CONECT 41 39 42 43 CONECT 42 41 CONECT 43 41 144 CONECT 44 38 45 46 CONECT 45 44 CONECT 46 44 47 145 CONECT 47 46 48 52 146 CONECT 48 47 49 147 148 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 149 CONECT 52 47 53 54 CONECT 53 52 CONECT 54 52 55 150 CONECT 55 54 56 151 152 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 59 153 CONECT 59 58 60 64 154 CONECT 60 59 61 155 156 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 157 CONECT 64 59 65 66 CONECT 65 64 CONECT 66 64 67 158 CONECT 67 66 68 159 160 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 161 CONECT 71 70 72 75 162 CONECT 72 71 73 74 163 CONECT 73 72 164 165 166 CONECT 74 72 167 168 CONECT 75 71 76 77 CONECT 76 75 CONECT 77 75 78 169 CONECT 78 77 79 82 170 CONECT 79 78 80 81 171 CONECT 80 79 172 173 174 CONECT 81 79 175 176 177 CONECT 82 78 83 84 CONECT 83 82 CONECT 84 82 85 88 CONECT 85 84 86 178 179 CONECT 86 85 87 180 181 CONECT 87 86 88 182 183 CONECT 88 87 89 84 184 CONECT 89 88 90 91 CONECT 90 89 CONECT 91 89 92 185 CONECT 92 91 93 26 186 CONECT 93 92 187 188 189 CONECT 94 1 CONECT 95 1 CONECT 96 1 CONECT 97 2 CONECT 98 2 CONECT 99 3 CONECT 100 4 CONECT 101 4 CONECT 102 4 CONECT 103 5 CONECT 104 5 CONECT 105 6 CONECT 106 6 CONECT 107 7 CONECT 108 7 CONECT 109 8 CONECT 110 8 CONECT 111 9 CONECT 112 9 CONECT 113 10 CONECT 114 10 CONECT 115 11 CONECT 116 11 CONECT 117 12 CONECT 118 13 CONECT 119 14 CONECT 120 14 CONECT 121 17 CONECT 122 18 CONECT 123 19 CONECT 124 19 CONECT 125 21 CONECT 126 21 CONECT 127 25 CONECT 128 26 CONECT 129 30 CONECT 130 30 CONECT 131 31 CONECT 132 31 CONECT 133 32 CONECT 134 32 CONECT 135 33 CONECT 136 33 CONECT 137 34 CONECT 138 37 CONECT 139 38 CONECT 140 39 CONECT 141 40 CONECT 142 40 CONECT 143 40 CONECT 144 43 CONECT 145 46 CONECT 146 47 CONECT 147 48 CONECT 148 48 CONECT 149 51 CONECT 150 54 CONECT 151 55 CONECT 152 55 CONECT 153 58 CONECT 154 59 CONECT 155 60 CONECT 156 60 CONECT 157 63 CONECT 158 66 CONECT 159 67 CONECT 160 67 CONECT 161 70 CONECT 162 71 CONECT 163 72 CONECT 164 73 CONECT 165 73 CONECT 166 73 CONECT 167 74 CONECT 168 74 CONECT 169 77 CONECT 170 78 CONECT 171 79 CONECT 172 80 CONECT 173 80 CONECT 174 80 CONECT 175 81 CONECT 176 81 CONECT 177 81 CONECT 178 85 CONECT 179 85 CONECT 180 86 CONECT 181 86 CONECT 182 87 CONECT 183 87 CONECT 184 88 CONECT 185 91 CONECT 186 92 CONECT 187 93 CONECT 188 93 CONECT 189 93 MASTER 0 0 0 0 0 0 0 0 189 0 382 0 END SMILES for NP0003516 (Friulimicin D)[H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)C([H])([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])([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])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])[C@]([H])(N([H])C(=O)[C@@]3([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C1=O)[C@]([H])(N([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])[C@@]([H])(C(=O)O[H])C([H])([H])[H])C([H])([H])C(=O)O[H] INCHI for NP0003516 (Friulimicin D)InChI=1S/C60H96N14O19/c1-8-32(4)20-15-13-11-9-10-12-14-16-23-42(76)66-36(26-41(62)75)53(85)72-50-35(7)65-54(86)40-22-19-25-74(40)58(90)47(31(2)3)70-57(89)49(34(6)61)69-44(78)30-64-51(83)37(27-45(79)80)67-43(77)29-63-52(84)38(28-46(81)82)68-56(88)48(33(5)60(92)93)71-55(87)39-21-17-18-24-73(39)59(50)91/h14,16,31-40,47-50H,8-13,15,17-30,61H2,1-7H3,(H2,62,75)(H,63,84)(H,64,83)(H,65,86)(H,66,76)(H,67,77)(H,68,88)(H,69,78)(H,70,89)(H,71,87)(H,72,85)(H,79,80)(H,81,82)(H,92,93)/b16-14-/t32-,33-,34+,35+,36-,37-,38-,39+,40-,47+,48-,49+,50-/m0/s1 3D Structure for NP0003516 (Friulimicin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C60H96N14O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1317.5070 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1316.69762 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-[(3S,7S,13R,16R,22S,28S,31S,34R)-16-[(1R)-1-aminoethyl]-3-[(2S)-3-carbamoyl-2-[(3Z,12S)-12-methyltetradec-3-enamido]propanamido]-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-31-yl]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-[(3S,7S,13R,16R,22S,28S,31S,34R)-16-[(1R)-1-aminoethyl]-3-[(2S)-3-carbamoyl-2-[(3Z,12S)-12-methyltetradec-3-enamido]propanamido]-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-31-yl]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)CCCCCCC\C=C/CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1[C@@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H]2CCCCN2C1=O)[C@H](C)C(O)=O)[C@@H](C)N)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H96N14O19/c1-8-32(4)20-15-13-11-9-10-12-14-16-23-42(76)66-36(26-41(62)75)53(85)72-50-35(7)65-54(86)40-22-19-25-74(40)58(90)47(31(2)3)70-57(89)49(34(6)61)69-44(78)30-64-51(83)37(27-45(79)80)67-43(77)29-63-52(84)38(28-46(81)82)68-56(88)48(33(5)60(92)93)71-55(87)39-21-17-18-24-73(39)59(50)91/h14,16,31-40,47-50H,8-13,15,17-30,61H2,1-7H3,(H2,62,75)(H,63,84)(H,64,83)(H,65,86)(H,66,76)(H,67,77)(H,68,88)(H,69,78)(H,70,89)(H,71,87)(H,72,85)(H,79,80)(H,81,82)(H,92,93)/b16-14-/t32?,33-,34+,35+,36-,37-,38-,39+,40-,47+,48-,49+,50-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YCENLAAIZVXNOG-JCDMCXPCSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Species Where Detected |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Oligopeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA020437 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78438731 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 102237800 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
