Showing NP-Card for Ecumicin (NP0013484)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 22:49:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:14:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0013484 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ecumicin | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ecumicin is found in Nonomuraea sp. MJM5123. Ecumicin was first documented in 2014 (PMID: 25409285). Based on a literature review very few articles have been published on (2S,3R)-2-[(2S)-2-{[(2S)-2-(dimethylamino)-1-hydroxy-3-methylbutylidene]amino}-N,3-dimethylbutanamido]-3-methyl-N-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-5,8,11,20,26-pentahydroxy-6-[(R)-hydroxy(phenyl)methyl]-27-[(1R)-1-hydroxyethyl]-12-[(4-methoxy-1H-indol-3-yl)methyl]-13,16,22,28,31-pentamethyl-21-(2-methylpropyl)-2,14,17,23,29-pentaoxo-3,9,15,18,24-pentakis(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,19,25-pentaen-30-yl]pentanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0013484 (Ecumicin)
Mrv1652307042106573D
248251 0 0 0 0 999 V2000
9.3137 -3.4833 -0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8135 -2.1385 -0.3094 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3663 -2.1407 0.0308 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9318 -3.0774 1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8967 -0.6823 0.2334 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4552 -0.6772 0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0181 -0.1989 1.6822 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5171 -1.2409 -0.2908 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0665 -1.2947 0.0025 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7001 -2.7204 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5321 -3.0591 -1.3886 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5163 -3.7254 0.7934 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3944 -4.9312 0.6235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6074 -3.8044 1.9100 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0044 -2.7297 2.9425 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1914 -3.0026 4.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3161 -2.8956 3.3267 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1738 -3.6804 1.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.6834 0.9406 0.9409 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3684 1.1730 2.1274 O 0 0 0 0 0 0 0 0 0 0 0 0
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10.3057 2.6606 0.4501 N 0 0 0 0 0 0 0 0 0 0 0 0
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14.2142 4.8270 0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.5834 0.7880 2.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.4691 1.5101 -1.4603 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0013484 (Ecumicin)
RDKit 3D
248251 0 0 0 0 0 0 0 0999 V2000
9.3137 -3.4833 -0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0475 -0.5020 -2.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1258 -1.5499 -2.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6196 -1.2233 2.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8913 0.3031 3.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8308 -1.1163 2.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3464 2.6652 -0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1815 3.6403 0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5853 3.2009 1.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2368 4.5155 -0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5470 3.6836 -1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5158 2.2637 -1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8480 3.8191 -2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9710 5.8837 0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2594 4.9307 1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2374 4.6542 0.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0415 1.2673 2.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5622 0.4433 2.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0859 -0.1103 1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5986 2.3706 0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
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15.5074 2.9792 1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2266 0.7499 -1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6085 3.3797 -1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2425 3.4596 -2.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.4662 1.8072 -3.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3865 1.6933 -1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
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114248 1 0
M END
3D SDF for NP0013484 (Ecumicin)
Mrv1652307042106573D
248251 0 0 0 0 999 V2000
9.3137 -3.4833 -0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8135 -2.1385 -0.3094 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3663 -2.1407 0.0308 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9318 -3.0774 1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8967 -0.6823 0.2334 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4552 -0.6772 0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0181 -0.1989 1.6822 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5171 -1.2409 -0.2908 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0665 -1.2947 0.0025 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7001 -2.7204 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5321 -3.0591 -1.3886 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5163 -3.7254 0.7934 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3944 -4.9312 0.6235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6074 -3.8044 1.9100 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0044 -2.7297 2.9425 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1914 -3.0026 4.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3161 -2.8956 3.3267 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1738 -3.6804 1.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5026 -2.9930 2.4375 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8550 -5.4761 0.0085 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0348 -6.5830 0.5409 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.0541 -6.8035 2.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.0632 -1.9668 1.1342 C 0 0 2 0 0 0 0 0 0 0 0 0
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-10.1536 0.5797 1.4818 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1466 3.4662 -0.3300 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7040 4.5361 -1.2135 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8779 4.9435 -2.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9346 3.8336 0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6246 6.3141 -1.1113 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.2581 8.6542 1.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3643 7.6792 0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4219 4.6762 0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3028 4.8910 1.5278 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6708 4.2588 -0.1997 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8185 3.1967 -1.2121 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2294 3.2300 -1.7424 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5297 4.5993 -2.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3518 2.2277 -2.8598 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5352 1.9096 -0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4745 2.0503 0.2668 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3127 0.8619 -0.5936 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4182 -0.4035 -1.0756 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1073 -1.0679 -1.4401 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7864 -0.0775 1.1658 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7427 -0.5791 2.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6834 0.9406 0.9409 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3684 1.1730 2.1274 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1662 1.8383 -0.0509 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3057 2.6606 0.4501 N 0 0 0 0 0 0 0 0 0 0 0 0
11.5689 2.0518 0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7004 0.8556 0.1876 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8193 2.7556 1.0112 C 0 0 2 0 0 0 0 0 0 0 0 0
13.1740 3.8618 0.0654 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4889 3.3849 -1.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2142 4.8270 0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8505 1.7897 1.1546 N 0 0 2 0 0 0 0 0 0 0 0 0
13.5834 0.7880 2.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1972 2.1683 1.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4691 1.5101 -1.4603 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0730 2.8390 -2.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2866 1.2793 -2.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.8660 -1.6326 -1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9153 -0.8417 0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.4303 -4.7322 0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8036 -4.7402 2.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6868 -1.7492 2.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7659 4.1712 -1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5024 6.4321 -1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3174 6.4507 -2.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7850 7.7191 -0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9826 9.4725 1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0003 10.0517 2.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1096 8.9312 2.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3390 7.2287 0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5567 4.6837 0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0756 3.3071 -2.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9290 3.0842 -0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5814 4.5508 -2.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8597 4.8439 -3.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5695 5.3874 -1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1715 1.5073 -2.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3820 1.7147 -3.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6099 2.7294 -3.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0475 -0.5020 -2.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3479 -0.2296 -1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7835 -1.7557 -0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1258 -1.5499 -2.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6196 -1.2233 2.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8913 0.3031 3.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8308 -1.1163 2.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3464 2.6652 -0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1815 3.6403 0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5853 3.2009 1.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2368 4.5155 -0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5470 3.6836 -1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5158 2.2637 -1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8480 3.8191 -2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9710 5.8837 0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2594 4.9307 1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2374 4.6542 0.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0415 1.2673 2.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5622 0.4433 2.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0859 -0.1103 1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5986 2.3706 0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8691 1.2956 1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5074 2.9792 1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2266 0.7499 -1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6085 3.3797 -1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2425 3.4596 -2.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6878 2.5316 -2.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2448 0.2025 -2.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4662 1.8072 -3.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3865 1.6933 -1.9340 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 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
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14 15 1 0 0 0 0
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14 18 1 0 0 0 0
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22 24 1 0 0 0 0
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53 66 1 0 0 0 0
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102103 1 0 0 0 0
103104 2 0 0 0 0
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106107 1 0 0 0 0
106108 1 0 0 0 0
105109 1 0 0 0 0
109110 1 0 0 0 0
109111 1 0 0 0 0
101112 1 0 0 0 0
112113 1 0 0 0 0
112114 1 0 0 0 0
95 9 1 0 0 0 0
65 55 1 0 0 0 0
84 79 1 0 0 0 0
65 58 1 0 0 0 0
1115 1 0 0 0 0
1116 1 0 0 0 0
1117 1 0 0 0 0
2118 1 0 0 0 0
2119 1 0 0 0 0
3120 1 6 0 0 0
4121 1 0 0 0 0
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5124 1 6 0 0 0
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9126 1 1 0 0 0
13127 1 0 0 0 0
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30149 1 0 0 0 0
30150 1 0 0 0 0
31151 1 6 0 0 0
32152 1 0 0 0 0
32153 1 0 0 0 0
32154 1 0 0 0 0
33155 1 0 0 0 0
33156 1 0 0 0 0
33157 1 0 0 0 0
36158 1 0 0 0 0
37159 1 6 0 0 0
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39162 1 0 0 0 0
39163 1 0 0 0 0
40164 1 0 0 0 0
40165 1 0 0 0 0
40166 1 0 0 0 0
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44169 1 0 0 0 0
45170 1 6 0 0 0
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47173 1 0 0 0 0
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59186 1 0 0 0 0
60187 1 0 0 0 0
61188 1 0 0 0 0
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68192 1 0 0 0 0
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72200 1 0 0 0 0
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81206 1 0 0 0 0
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113243 1 0 0 0 0
113244 1 0 0 0 0
113245 1 0 0 0 0
114246 1 0 0 0 0
114247 1 0 0 0 0
114248 1 0 0 0 0
M END
> <DATABASE_ID>
NP0013484
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])(C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=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(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C(OC([H])([H])[H])=C12)C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C83H134N14O17/c1-29-49(18)68(96(26)80(109)62(45(10)11)87-75(104)66(47(14)15)92(21)22)76(105)90-64-51(20)114-83(112)63(46(12)13)89-74(103)65(70(99)52-34-31-30-32-35-52)91-73(102)59(42(4)5)85-72(101)56(39-53-40-84-54-36-33-37-57(113-28)58(53)54)94(24)82(111)67(48(16)17)95(25)79(108)61(44(8)9)86-71(100)55(38-41(2)3)93(23)78(107)60(43(6)7)88-77(106)69(50(19)98)97(27)81(64)110/h30-37,40-51,55-56,59-70,84,98-99H,29,38-39H2,1-28H3,(H,85,101)(H,86,100)(H,87,104)(H,88,106)(H,89,103)(H,90,105)(H,91,102)/t49-,50-,51-,55+,56+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70-/m1/s1
> <INCHI_KEY>
NFPKVSAWAVSWGF-SVJFMMICSA-N
> <FORMULA>
C83H134N14O17
> <MOLECULAR_WEIGHT>
1600.066
> <EXACT_MASS>
1599.005138911
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
248
> <JCHEM_AVERAGE_POLARIZABILITY>
176.21167867506622
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R)-2-[(2S)-2-[(2S)-2-(dimethylamino)-3-methylbutanamido]-N,3-dimethylbutanamido]-N-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-6-[(R)-hydroxy(phenyl)methyl]-27-[(1R)-1-hydroxyethyl]-12-[(4-methoxy-1H-indol-3-yl)methyl]-13,16,22,28,31-pentamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,15,18,24-pentakis(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]-3-methylpentanamide
> <JCHEM_LOGP>
5.454258525000003
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.638697708410659
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.249116539930261
> <JCHEM_PKA_STRONGEST_BASIC>
8.031210270324525
> <JCHEM_POLAR_SURFACE_AREA>
400.2699999999999
> <JCHEM_REFRACTIVITY>
429.2862999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-2-[(2S)-2-[(2S)-2-(dimethylamino)-3-methylbutanamido]-N,3-dimethylbutanamido]-N-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-6-[(R)-hydroxy(phenyl)methyl]-27-[(1R)-1-hydroxyethyl]-3,9,15,18,24-pentaisopropyl-12-[(4-methoxy-1H-indol-3-yl)methyl]-13,16,22,28,31-pentamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]-3-methylpentanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0013484 (Ecumicin)
RDKit 3D
248251 0 0 0 0 0 0 0 0999 V2000
9.3137 -3.4833 -0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8135 -2.1385 -0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3663 -2.1407 0.0308 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9318 -3.0774 1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8967 -0.6823 0.2334 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4552 -0.6772 0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0181 -0.1989 1.6822 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5171 -1.2409 -0.2908 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0665 -1.2947 0.0025 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7001 -2.7204 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5321 -3.0591 -1.3886 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5163 -3.7254 0.7934 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3944 -4.9312 0.6235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6074 -3.8044 1.9100 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0044 -2.7297 2.9425 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1914 -3.0026 4.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3161 -2.8956 3.3267 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1738 -3.6804 1.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5026 -2.9930 2.4375 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5481 -4.1635 0.4910 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8550 -5.4761 0.0085 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0348 -6.5830 0.5409 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4169 -7.9299 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0541 -6.8035 2.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2917 -5.8572 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5008 -6.4441 1.3084 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3961 -5.7076 -0.6593 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0910 -6.9690 -1.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9565 -4.4588 -1.1973 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2070 -4.1330 -2.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5341 -2.9198 -3.1959 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9410 -2.7908 -3.7272 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0697 -1.6281 -2.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4164 -4.5702 -1.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7432 -5.2565 -2.4224 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4534 -4.0605 -0.5956 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6993 -3.9696 0.7949 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8652 -4.8797 1.6835 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2742 -4.5893 3.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3780 -6.3008 1.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6382 -2.6302 1.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4372 -2.2008 1.6119 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6642 -1.7532 1.7738 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6393 -1.2171 3.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7503 -1.2629 0.9678 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0632 -1.9668 1.1342 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.6073 -1.9420 2.5439 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2089 -3.2822 0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9590 0.2136 1.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1536 0.5797 1.4818 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9879 1.2035 1.1296 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1929 2.3691 2.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7960 1.2266 0.3152 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0800 1.7444 -1.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0626 0.9794 -1.8428 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7387 -0.1354 -2.6512 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8613 -0.6336 -3.1714 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.9198 0.0849 -2.7586 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2872 -0.0189 -3.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1505 0.8962 -2.4794 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6880 1.9044 -1.6606 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3350 1.9948 -1.3944 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8362 2.9962 -0.5826 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6520 3.9766 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4328 1.0891 -1.9341 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8307 2.0843 1.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5826 1.6035 2.2392 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2108 3.2567 0.6875 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1466 3.4662 -0.3300 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7040 4.5361 -1.2135 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8779 4.9435 -2.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1486 5.7512 -0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9346 3.8336 0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8098 3.0389 1.4994 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9667 4.8028 0.3004 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7997 4.8959 -0.5435 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6246 6.3141 -1.1113 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5067 6.3870 -1.8871 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7411 7.3404 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9284 7.9981 0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0520 8.9482 1.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9457 9.2867 1.9211 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2581 8.6542 1.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0013484 (Ecumicin)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 9.314 -3.483 -0.796 0.00 0.00 C+0 HETATM 2 C UNK 0 8.813 -2.139 -0.309 0.00 0.00 C+0 HETATM 3 C UNK 0 7.366 -2.141 0.031 0.00 0.00 C+0 HETATM 4 C UNK 0 6.932 -3.077 1.092 0.00 0.00 C+0 HETATM 5 C UNK 0 6.897 -0.682 0.233 0.00 0.00 C+0 HETATM 6 C UNK 0 5.455 -0.677 0.607 0.00 0.00 C+0 HETATM 7 O UNK 0 5.018 -0.199 1.682 0.00 0.00 O+0 HETATM 8 N UNK 0 4.517 -1.241 -0.291 0.00 0.00 N+0 HETATM 9 C UNK 0 3.067 -1.295 0.003 0.00 0.00 C+0 HETATM 10 C UNK 0 2.700 -2.720 -0.148 0.00 0.00 C+0 HETATM 11 O UNK 0 2.532 -3.059 -1.389 0.00 0.00 O+0 HETATM 12 N UNK 0 2.516 -3.725 0.793 0.00 0.00 N+0 HETATM 13 C UNK 0 3.394 -4.931 0.624 0.00 0.00 C+0 HETATM 14 C UNK 0 1.607 -3.804 1.910 0.00 0.00 C+0 HETATM 15 C UNK 0 2.004 -2.730 2.942 0.00 0.00 C+0 HETATM 16 C UNK 0 1.191 -3.003 4.234 0.00 0.00 C+0 HETATM 17 O UNK 0 3.316 -2.896 3.327 0.00 0.00 O+0 HETATM 18 C UNK 0 0.174 -3.680 1.566 0.00 0.00 C+0 HETATM 19 O UNK 0 -0.503 -2.993 2.438 0.00 0.00 O+0 HETATM 20 N UNK 0 -0.548 -4.163 0.491 0.00 0.00 N+0 HETATM 21 C UNK 0 -0.855 -5.476 0.009 0.00 0.00 C+0 HETATM 22 C UNK 0 0.035 -6.583 0.541 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.417 -7.930 -0.079 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.054 -6.803 2.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.292 -5.857 0.164 0.00 0.00 C+0 HETATM 26 O UNK 0 -2.501 -6.444 1.308 0.00 0.00 O+0 HETATM 27 N UNK 0 -3.396 -5.708 -0.659 0.00 0.00 N+0 HETATM 28 C UNK 0 -4.091 -6.969 -1.019 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.957 -4.459 -1.197 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.207 -4.133 -2.445 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.534 -2.920 -3.196 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.941 -2.791 -3.727 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.070 -1.628 -2.550 0.00 0.00 C+0 HETATM 34 C UNK 0 -5.416 -4.570 -1.371 0.00 0.00 C+0 HETATM 35 O UNK 0 -5.743 -5.256 -2.422 0.00 0.00 O+0 HETATM 36 N UNK 0 -6.453 -4.061 -0.596 0.00 0.00 N+0 HETATM 37 C UNK 0 -6.699 -3.970 0.795 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.865 -4.880 1.684 0.00 0.00 C+0 HETATM 39 C UNK 0 -6.274 -4.589 3.123 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.378 -6.301 1.426 0.00 0.00 C+0 HETATM 41 C UNK 0 -6.638 -2.630 1.397 0.00 0.00 C+0 HETATM 42 O UNK 0 -5.437 -2.201 1.612 0.00 0.00 O+0 HETATM 43 N UNK 0 -7.664 -1.753 1.774 0.00 0.00 N+0 HETATM 44 C UNK 0 -7.639 -1.217 3.169 0.00 0.00 C+0 HETATM 45 C UNK 0 -8.750 -1.263 0.968 0.00 0.00 C+0 HETATM 46 C UNK 0 -10.063 -1.967 1.134 0.00 0.00 C+0 HETATM 47 C UNK 0 -10.607 -1.942 2.544 0.00 0.00 C+0 HETATM 48 C UNK 0 -10.209 -3.282 0.441 0.00 0.00 C+0 HETATM 49 C UNK 0 -8.959 0.214 1.197 0.00 0.00 C+0 HETATM 50 O UNK 0 -10.154 0.580 1.482 0.00 0.00 O+0 HETATM 51 N UNK 0 -7.988 1.204 1.130 0.00 0.00 N+0 HETATM 52 C UNK 0 -8.193 2.369 2.026 0.00 0.00 C+0 HETATM 53 C UNK 0 -6.796 1.227 0.315 0.00 0.00 C+0 HETATM 54 C UNK 0 -7.080 1.744 -1.056 0.00 0.00 C+0 HETATM 55 C UNK 0 -8.063 0.979 -1.843 0.00 0.00 C+0 HETATM 56 C UNK 0 -7.739 -0.135 -2.651 0.00 0.00 C+0 HETATM 57 N UNK 0 -8.861 -0.634 -3.171 0.00 0.00 N+0 HETATM 58 C UNK 0 -9.920 0.085 -2.759 0.00 0.00 C+0 HETATM 59 C UNK 0 -11.287 -0.019 -3.036 0.00 0.00 C+0 HETATM 60 C UNK 0 -12.150 0.896 -2.479 0.00 0.00 C+0 HETATM 61 C UNK 0 -11.688 1.904 -1.661 0.00 0.00 C+0 HETATM 62 C UNK 0 -10.335 1.995 -1.394 0.00 0.00 C+0 HETATM 63 O UNK 0 -9.836 2.996 -0.583 0.00 0.00 O+0 HETATM 64 C UNK 0 -10.652 3.977 0.025 0.00 0.00 C+0 HETATM 65 C UNK 0 -9.433 1.089 -1.934 0.00 0.00 C+0 HETATM 66 C UNK 0 -5.831 2.084 1.065 0.00 0.00 C+0 HETATM 67 O UNK 0 -5.583 1.603 2.239 0.00 0.00 O+0 HETATM 68 N UNK 0 -5.211 3.257 0.688 0.00 0.00 N+0 HETATM 69 C UNK 0 -4.147 3.466 -0.330 0.00 0.00 C+0 HETATM 70 C UNK 0 -4.704 4.536 -1.214 0.00 0.00 C+0 HETATM 71 C UNK 0 -3.878 4.944 -2.384 0.00 0.00 C+0 HETATM 72 C UNK 0 -5.149 5.751 -0.395 0.00 0.00 C+0 HETATM 73 C UNK 0 -2.935 3.834 0.453 0.00 0.00 C+0 HETATM 74 O UNK 0 -2.810 3.039 1.499 0.00 0.00 O+0 HETATM 75 N UNK 0 -1.967 4.803 0.300 0.00 0.00 N+0 HETATM 76 C UNK 0 -0.800 4.896 -0.544 0.00 0.00 C+0 HETATM 77 C UNK 0 -0.625 6.314 -1.111 0.00 0.00 C+0 HETATM 78 O UNK 0 0.507 6.387 -1.887 0.00 0.00 O+0 HETATM 79 C UNK 0 -0.741 7.340 -0.064 0.00 0.00 C+0 HETATM 80 C UNK 0 -1.928 7.998 0.217 0.00 0.00 C+0 HETATM 81 C UNK 0 -2.052 8.948 1.178 0.00 0.00 C+0 HETATM 82 C UNK 0 -0.946 9.287 1.921 0.00 0.00 C+0 HETATM 83 C UNK 0 0.258 8.654 1.672 0.00 0.00 C+0 HETATM 84 C UNK 0 0.364 7.679 0.678 0.00 0.00 C+0 HETATM 85 C UNK 0 0.422 4.676 0.284 0.00 0.00 C+0 HETATM 86 O UNK 0 0.303 4.891 1.528 0.00 0.00 O+0 HETATM 87 N UNK 0 1.671 4.259 -0.200 0.00 0.00 N+0 HETATM 88 C UNK 0 1.819 3.197 -1.212 0.00 0.00 C+0 HETATM 89 C UNK 0 3.229 3.230 -1.742 0.00 0.00 C+0 HETATM 90 C UNK 0 3.530 4.599 -2.362 0.00 0.00 C+0 HETATM 91 C UNK 0 3.352 2.228 -2.860 0.00 0.00 C+0 HETATM 92 C UNK 0 1.535 1.910 -0.460 0.00 0.00 C+0 HETATM 93 O UNK 0 0.475 2.050 0.267 0.00 0.00 O+0 HETATM 94 O UNK 0 2.313 0.862 -0.594 0.00 0.00 O+0 HETATM 95 C UNK 0 2.418 -0.404 -1.076 0.00 0.00 C+0 HETATM 96 C UNK 0 1.107 -1.068 -1.440 0.00 0.00 C+0 HETATM 97 N UNK 0 7.786 -0.078 1.166 0.00 0.00 N+0 HETATM 98 C UNK 0 7.743 -0.579 2.590 0.00 0.00 C+0 HETATM 99 C UNK 0 8.683 0.941 0.941 0.00 0.00 C+0 HETATM 100 O UNK 0 9.368 1.173 2.127 0.00 0.00 O+0 HETATM 101 C UNK 0 9.166 1.838 -0.051 0.00 0.00 C+0 HETATM 102 N UNK 0 10.306 2.661 0.450 0.00 0.00 N+0 HETATM 103 C UNK 0 11.569 2.052 0.529 0.00 0.00 C+0 HETATM 104 O UNK 0 11.700 0.856 0.188 0.00 0.00 O+0 HETATM 105 C UNK 0 12.819 2.756 1.011 0.00 0.00 C+0 HETATM 106 C UNK 0 13.174 3.862 0.065 0.00 0.00 C+0 HETATM 107 C UNK 0 13.489 3.385 -1.328 0.00 0.00 C+0 HETATM 108 C UNK 0 14.214 4.827 0.539 0.00 0.00 C+0 HETATM 109 N UNK 0 13.851 1.790 1.155 0.00 0.00 N+0 HETATM 110 C UNK 0 13.583 0.788 2.150 0.00 0.00 C+0 HETATM 111 C UNK 0 15.197 2.168 1.156 0.00 0.00 C+0 HETATM 112 C UNK 0 9.469 1.510 -1.460 0.00 0.00 C+0 HETATM 113 C UNK 0 10.073 2.839 -2.099 0.00 0.00 C+0 HETATM 114 C UNK 0 8.287 1.279 -2.386 0.00 0.00 C+0 HETATM 115 H UNK 0 8.584 -3.833 -1.557 0.00 0.00 H+0 HETATM 116 H UNK 0 9.367 -4.235 -0.006 0.00 0.00 H+0 HETATM 117 H UNK 0 10.280 -3.370 -1.357 0.00 0.00 H+0 HETATM 118 H UNK 0 9.408 -1.915 0.608 0.00 0.00 H+0 HETATM 119 H UNK 0 9.063 -1.420 -1.117 0.00 0.00 H+0 HETATM 120 H UNK 0 6.830 -2.457 -0.924 0.00 0.00 H+0 HETATM 121 H UNK 0 5.904 -2.829 1.469 0.00 0.00 H+0 HETATM 122 H UNK 0 6.798 -4.130 0.699 0.00 0.00 H+0 HETATM 123 H UNK 0 7.600 -3.198 1.953 0.00 0.00 H+0 HETATM 124 H UNK 0 6.920 -0.234 -0.774 0.00 0.00 H+0 HETATM 125 H UNK 0 4.866 -1.633 -1.197 0.00 0.00 H+0 HETATM 126 H UNK 0 2.915 -0.842 0.963 0.00 0.00 H+0 HETATM 127 H UNK 0 2.997 -5.773 1.256 0.00 0.00 H+0 HETATM 128 H UNK 0 4.430 -4.732 0.879 0.00 0.00 H+0 HETATM 129 H UNK 0 3.314 -5.274 -0.427 0.00 0.00 H+0 HETATM 130 H UNK 0 1.804 -4.740 2.502 0.00 0.00 H+0 HETATM 131 H UNK 0 1.687 -1.749 2.625 0.00 0.00 H+0 HETATM 132 H UNK 0 0.432 -2.249 4.418 0.00 0.00 H+0 HETATM 133 H UNK 0 0.707 -3.995 4.146 0.00 0.00 H+0 HETATM 134 H UNK 0 1.852 -3.030 5.125 0.00 0.00 H+0 HETATM 135 H UNK 0 3.651 -2.011 3.646 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.989 -3.386 -0.132 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.557 -5.480 -1.089 0.00 0.00 H+0 HETATM 138 H UNK 0 1.033 -6.441 0.179 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.495 -7.870 -1.165 0.00 0.00 H+0 HETATM 140 H UNK 0 0.393 -8.643 0.182 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.323 -8.279 0.422 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.664 -7.671 2.310 0.00 0.00 H+0 HETATM 143 H UNK 0 0.987 -7.032 2.364 0.00 0.00 H+0 HETATM 144 H UNK 0 -0.332 -5.875 2.580 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.648 -7.431 -1.920 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.181 -6.858 -1.077 0.00 0.00 H+0 HETATM 147 H UNK 0 -3.957 -7.739 -0.195 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.788 -3.589 -0.514 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.125 -4.034 -2.130 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.329 -5.009 -3.125 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.905 -2.966 -4.147 0.00 0.00 H+0 HETATM 152 H UNK 0 -5.026 -1.842 -4.354 0.00 0.00 H+0 HETATM 153 H UNK 0 -5.194 -3.581 -4.460 0.00 0.00 H+0 HETATM 154 H UNK 0 -5.702 -2.622 -2.942 0.00 0.00 H+0 HETATM 155 H UNK 0 -2.612 -0.924 -3.283 0.00 0.00 H+0 HETATM 156 H UNK 0 -2.341 -1.781 -1.756 0.00 0.00 H+0 HETATM 157 H UNK 0 -4.006 -1.112 -2.204 0.00 0.00 H+0 HETATM 158 H UNK 0 -7.255 -3.639 -1.197 0.00 0.00 H+0 HETATM 159 H UNK 0 -7.750 -4.394 0.989 0.00 0.00 H+0 HETATM 160 H UNK 0 -4.801 -4.829 1.538 0.00 0.00 H+0 HETATM 161 H UNK 0 -5.708 -3.725 3.515 0.00 0.00 H+0 HETATM 162 H UNK 0 -5.905 -5.481 3.712 0.00 0.00 H+0 HETATM 163 H UNK 0 -7.355 -4.525 3.245 0.00 0.00 H+0 HETATM 164 H UNK 0 -7.147 -6.602 2.191 0.00 0.00 H+0 HETATM 165 H UNK 0 -6.922 -6.357 0.456 0.00 0.00 H+0 HETATM 166 H UNK 0 -5.593 -7.055 1.448 0.00 0.00 H+0 HETATM 167 H UNK 0 -6.571 -1.194 3.538 0.00 0.00 H+0 HETATM 168 H UNK 0 -8.109 -0.244 3.204 0.00 0.00 H+0 HETATM 169 H UNK 0 -8.173 -1.897 3.860 0.00 0.00 H+0 HETATM 170 H UNK 0 -8.530 -1.313 -0.144 0.00 0.00 H+0 HETATM 171 H UNK 0 -10.822 -1.288 0.574 0.00 0.00 H+0 HETATM 172 H UNK 0 -10.211 -2.846 3.049 0.00 0.00 H+0 HETATM 173 H UNK 0 -11.726 -2.075 2.548 0.00 0.00 H+0 HETATM 174 H UNK 0 -10.326 -1.068 3.122 0.00 0.00 H+0 HETATM 175 H UNK 0 -9.456 -3.343 -0.344 0.00 0.00 H+0 HETATM 176 H UNK 0 -10.112 -4.108 1.178 0.00 0.00 H+0 HETATM 177 H UNK 0 -11.229 -3.372 -0.040 0.00 0.00 H+0 HETATM 178 H UNK 0 -9.281 2.515 2.152 0.00 0.00 H+0 HETATM 179 H UNK 0 -7.767 2.173 3.023 0.00 0.00 H+0 HETATM 180 H UNK 0 -7.808 3.298 1.562 0.00 0.00 H+0 HETATM 181 H UNK 0 -6.380 0.172 0.270 0.00 0.00 H+0 HETATM 182 H UNK 0 -7.494 2.771 -0.923 0.00 0.00 H+0 HETATM 183 H UNK 0 -6.105 1.775 -1.603 0.00 0.00 H+0 HETATM 184 H UNK 0 -6.729 -0.476 -2.784 0.00 0.00 H+0 HETATM 185 H UNK 0 -8.957 -1.468 -3.820 0.00 0.00 H+0 HETATM 186 H UNK 0 -11.637 -0.810 -3.678 0.00 0.00 H+0 HETATM 187 H UNK 0 -13.222 0.852 -2.665 0.00 0.00 H+0 HETATM 188 H UNK 0 -12.389 2.630 -1.223 0.00 0.00 H+0 HETATM 189 H UNK 0 -9.992 4.842 0.261 0.00 0.00 H+0 HETATM 190 H UNK 0 -11.067 3.628 0.999 0.00 0.00 H+0 HETATM 191 H UNK 0 -11.445 4.357 -0.650 0.00 0.00 H+0 HETATM 192 H UNK 0 -5.479 4.166 1.172 0.00 0.00 H+0 HETATM 193 H UNK 0 -4.003 2.567 -0.928 0.00 0.00 H+0 HETATM 194 H UNK 0 -5.656 4.136 -1.631 0.00 0.00 H+0 HETATM 195 H UNK 0 -2.913 4.434 -2.364 0.00 0.00 H+0 HETATM 196 H UNK 0 -4.362 4.682 -3.362 0.00 0.00 H+0 HETATM 197 H UNK 0 -3.722 6.031 -2.425 0.00 0.00 H+0 HETATM 198 H UNK 0 -5.107 6.647 -1.039 0.00 0.00 H+0 HETATM 199 H UNK 0 -6.200 5.648 -0.054 0.00 0.00 H+0 HETATM 200 H UNK 0 -4.530 5.856 0.531 0.00 0.00 H+0 HETATM 201 H UNK 0 -2.057 5.660 0.952 0.00 0.00 H+0 HETATM 202 H UNK 0 -0.766 4.171 -1.371 0.00 0.00 H+0 HETATM 203 H UNK 0 -1.502 6.432 -1.821 0.00 0.00 H+0 HETATM 204 H UNK 0 0.317 6.451 -2.851 0.00 0.00 H+0 HETATM 205 H UNK 0 -2.785 7.719 -0.375 0.00 0.00 H+0 HETATM 206 H UNK 0 -2.983 9.473 1.405 0.00 0.00 H+0 HETATM 207 H UNK 0 -1.000 10.052 2.711 0.00 0.00 H+0 HETATM 208 H UNK 0 1.110 8.931 2.263 0.00 0.00 H+0 HETATM 209 H UNK 0 1.339 7.229 0.538 0.00 0.00 H+0 HETATM 210 H UNK 0 2.557 4.684 0.140 0.00 0.00 H+0 HETATM 211 H UNK 0 1.076 3.307 -2.015 0.00 0.00 H+0 HETATM 212 H UNK 0 3.929 3.084 -0.924 0.00 0.00 H+0 HETATM 213 H UNK 0 4.581 4.551 -2.748 0.00 0.00 H+0 HETATM 214 H UNK 0 2.860 4.844 -3.192 0.00 0.00 H+0 HETATM 215 H UNK 0 3.570 5.387 -1.571 0.00 0.00 H+0 HETATM 216 H UNK 0 4.172 1.507 -2.636 0.00 0.00 H+0 HETATM 217 H UNK 0 2.382 1.715 -3.041 0.00 0.00 H+0 HETATM 218 H UNK 0 3.610 2.729 -3.793 0.00 0.00 H+0 HETATM 219 H UNK 0 3.047 -0.502 -2.004 0.00 0.00 H+0 HETATM 220 H UNK 0 0.348 -0.230 -1.409 0.00 0.00 H+0 HETATM 221 H UNK 0 0.784 -1.756 -0.621 0.00 0.00 H+0 HETATM 222 H UNK 0 1.126 -1.550 -2.421 0.00 0.00 H+0 HETATM 223 H UNK 0 8.620 -1.223 2.743 0.00 0.00 H+0 HETATM 224 H UNK 0 7.891 0.303 3.252 0.00 0.00 H+0 HETATM 225 H UNK 0 6.831 -1.116 2.760 0.00 0.00 H+0 HETATM 226 H UNK 0 8.346 2.665 -0.145 0.00 0.00 H+0 HETATM 227 H UNK 0 10.181 3.640 0.734 0.00 0.00 H+0 HETATM 228 H UNK 0 12.585 3.201 1.992 0.00 0.00 H+0 HETATM 229 H UNK 0 12.237 4.516 -0.082 0.00 0.00 H+0 HETATM 230 H UNK 0 14.547 3.684 -1.578 0.00 0.00 H+0 HETATM 231 H UNK 0 13.516 2.264 -1.385 0.00 0.00 H+0 HETATM 232 H UNK 0 12.848 3.819 -2.103 0.00 0.00 H+0 HETATM 233 H UNK 0 13.971 5.884 0.186 0.00 0.00 H+0 HETATM 234 H UNK 0 14.259 4.931 1.645 0.00 0.00 H+0 HETATM 235 H UNK 0 15.237 4.654 0.174 0.00 0.00 H+0 HETATM 236 H UNK 0 13.041 1.267 2.998 0.00 0.00 H+0 HETATM 237 H UNK 0 14.562 0.443 2.562 0.00 0.00 H+0 HETATM 238 H UNK 0 13.086 -0.110 1.770 0.00 0.00 H+0 HETATM 239 H UNK 0 15.599 2.371 0.134 0.00 0.00 H+0 HETATM 240 H UNK 0 15.869 1.296 1.500 0.00 0.00 H+0 HETATM 241 H UNK 0 15.507 2.979 1.817 0.00 0.00 H+0 HETATM 242 H UNK 0 10.227 0.750 -1.583 0.00 0.00 H+0 HETATM 243 H UNK 0 10.608 3.380 -1.331 0.00 0.00 H+0 HETATM 244 H UNK 0 9.242 3.460 -2.467 0.00 0.00 H+0 HETATM 245 H UNK 0 10.688 2.532 -2.957 0.00 0.00 H+0 HETATM 246 H UNK 0 8.245 0.203 -2.613 0.00 0.00 H+0 HETATM 247 H UNK 0 8.466 1.807 -3.373 0.00 0.00 H+0 HETATM 248 H UNK 0 7.386 1.693 -1.934 0.00 0.00 H+0 CONECT 1 2 115 116 117 CONECT 2 1 3 118 119 CONECT 3 2 4 5 120 CONECT 4 3 121 122 123 CONECT 5 3 6 97 124 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 125 CONECT 9 8 10 95 126 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 14 CONECT 13 12 127 128 129 CONECT 14 12 15 18 130 CONECT 15 14 16 17 131 CONECT 16 15 132 133 134 CONECT 17 15 135 CONECT 18 14 19 20 CONECT 19 18 CONECT 20 18 21 136 CONECT 21 20 22 25 137 CONECT 22 21 23 24 138 CONECT 23 22 139 140 141 CONECT 24 22 142 143 144 CONECT 25 21 26 27 CONECT 26 25 CONECT 27 25 28 29 CONECT 28 27 145 146 147 CONECT 29 27 30 34 148 CONECT 30 29 31 149 150 CONECT 31 30 32 33 151 CONECT 32 31 152 153 154 CONECT 33 31 155 156 157 CONECT 34 29 35 36 CONECT 35 34 CONECT 36 34 37 158 CONECT 37 36 38 41 159 CONECT 38 37 39 40 160 CONECT 39 38 161 162 163 CONECT 40 38 164 165 166 CONECT 41 37 42 43 CONECT 42 41 CONECT 43 41 44 45 CONECT 44 43 167 168 169 CONECT 45 43 46 49 170 CONECT 46 45 47 48 171 CONECT 47 46 172 173 174 CONECT 48 46 175 176 177 CONECT 49 45 50 51 CONECT 50 49 CONECT 51 49 52 53 CONECT 52 51 178 179 180 CONECT 53 51 54 66 181 CONECT 54 53 55 182 183 CONECT 55 54 56 65 CONECT 56 55 57 184 CONECT 57 56 58 185 CONECT 58 57 59 65 CONECT 59 58 60 186 CONECT 60 59 61 187 CONECT 61 60 62 188 CONECT 62 61 63 65 CONECT 63 62 64 CONECT 64 63 189 190 191 CONECT 65 62 55 58 CONECT 66 53 67 68 CONECT 67 66 CONECT 68 66 69 192 CONECT 69 68 70 73 193 CONECT 70 69 71 72 194 CONECT 71 70 195 196 197 CONECT 72 70 198 199 200 CONECT 73 69 74 75 CONECT 74 73 CONECT 75 73 76 201 CONECT 76 75 77 85 202 CONECT 77 76 78 79 203 CONECT 78 77 204 CONECT 79 77 80 84 CONECT 80 79 81 205 CONECT 81 80 82 206 CONECT 82 81 83 207 CONECT 83 82 84 208 CONECT 84 83 79 209 CONECT 85 76 86 87 CONECT 86 85 CONECT 87 85 88 210 CONECT 88 87 89 92 211 CONECT 89 88 90 91 212 CONECT 90 89 213 214 215 CONECT 91 89 216 217 218 CONECT 92 88 93 94 CONECT 93 92 CONECT 94 92 95 CONECT 95 94 96 9 219 CONECT 96 95 220 221 222 CONECT 97 5 98 99 CONECT 98 97 223 224 225 CONECT 99 97 100 101 CONECT 100 99 CONECT 101 99 102 112 226 CONECT 102 101 103 227 CONECT 103 102 104 105 CONECT 104 103 CONECT 105 103 106 109 228 CONECT 106 105 107 108 229 CONECT 107 106 230 231 232 CONECT 108 106 233 234 235 CONECT 109 105 110 111 CONECT 110 109 236 237 238 CONECT 111 109 239 240 241 CONECT 112 101 113 114 242 CONECT 113 112 243 244 245 CONECT 114 112 246 247 248 CONECT 115 1 CONECT 116 1 CONECT 117 1 CONECT 118 2 CONECT 119 2 CONECT 120 3 CONECT 121 4 CONECT 122 4 CONECT 123 4 CONECT 124 5 CONECT 125 8 CONECT 126 9 CONECT 127 13 CONECT 128 13 CONECT 129 13 CONECT 130 14 CONECT 131 15 CONECT 132 16 CONECT 133 16 CONECT 134 16 CONECT 135 17 CONECT 136 20 CONECT 137 21 CONECT 138 22 CONECT 139 23 CONECT 140 23 CONECT 141 23 CONECT 142 24 CONECT 143 24 CONECT 144 24 CONECT 145 28 CONECT 146 28 CONECT 147 28 CONECT 148 29 CONECT 149 30 CONECT 150 30 CONECT 151 31 CONECT 152 32 CONECT 153 32 CONECT 154 32 CONECT 155 33 CONECT 156 33 CONECT 157 33 CONECT 158 36 CONECT 159 37 CONECT 160 38 CONECT 161 39 CONECT 162 39 CONECT 163 39 CONECT 164 40 CONECT 165 40 CONECT 166 40 CONECT 167 44 CONECT 168 44 CONECT 169 44 CONECT 170 45 CONECT 171 46 CONECT 172 47 CONECT 173 47 CONECT 174 47 CONECT 175 48 CONECT 176 48 CONECT 177 48 CONECT 178 52 CONECT 179 52 CONECT 180 52 CONECT 181 53 CONECT 182 54 CONECT 183 54 CONECT 184 56 CONECT 185 57 CONECT 186 59 CONECT 187 60 CONECT 188 61 CONECT 189 64 CONECT 190 64 CONECT 191 64 CONECT 192 68 CONECT 193 69 CONECT 194 70 CONECT 195 71 CONECT 196 71 CONECT 197 71 CONECT 198 72 CONECT 199 72 CONECT 200 72 CONECT 201 75 CONECT 202 76 CONECT 203 77 CONECT 204 78 CONECT 205 80 CONECT 206 81 CONECT 207 82 CONECT 208 83 CONECT 209 84 CONECT 210 87 CONECT 211 88 CONECT 212 89 CONECT 213 90 CONECT 214 90 CONECT 215 90 CONECT 216 91 CONECT 217 91 CONECT 218 91 CONECT 219 95 CONECT 220 96 CONECT 221 96 CONECT 222 96 CONECT 223 98 CONECT 224 98 CONECT 225 98 CONECT 226 101 CONECT 227 102 CONECT 228 105 CONECT 229 106 CONECT 230 107 CONECT 231 107 CONECT 232 107 CONECT 233 108 CONECT 234 108 CONECT 235 108 CONECT 236 110 CONECT 237 110 CONECT 238 110 CONECT 239 111 CONECT 240 111 CONECT 241 111 CONECT 242 112 CONECT 243 113 CONECT 244 113 CONECT 245 113 CONECT 246 114 CONECT 247 114 CONECT 248 114 MASTER 0 0 0 0 0 0 0 0 248 0 502 0 END SMILES for NP0013484 (Ecumicin)[H]O[C@]([H])(C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=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(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C(OC([H])([H])[H])=C12)C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0013484 (Ecumicin)InChI=1S/C83H134N14O17/c1-29-49(18)68(96(26)80(109)62(45(10)11)87-75(104)66(47(14)15)92(21)22)76(105)90-64-51(20)114-83(112)63(46(12)13)89-74(103)65(70(99)52-34-31-30-32-35-52)91-73(102)59(42(4)5)85-72(101)56(39-53-40-84-54-36-33-37-57(113-28)58(53)54)94(24)82(111)67(48(16)17)95(25)79(108)61(44(8)9)86-71(100)55(38-41(2)3)93(23)78(107)60(43(6)7)88-77(106)69(50(19)98)97(27)81(64)110/h30-37,40-51,55-56,59-70,84,98-99H,29,38-39H2,1-28H3,(H,85,101)(H,86,100)(H,87,104)(H,88,106)(H,89,103)(H,90,105)(H,91,102)/t49-,50-,51-,55+,56+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70-/m1/s1 3D Structure for NP0013484 (Ecumicin) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C83H134N14O17 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1600.0660 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1599.00514 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R)-2-[(2S)-2-[(2S)-2-(dimethylamino)-3-methylbutanamido]-N,3-dimethylbutanamido]-N-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-6-[(R)-hydroxy(phenyl)methyl]-27-[(1R)-1-hydroxyethyl]-12-[(4-methoxy-1H-indol-3-yl)methyl]-13,16,22,28,31-pentamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,15,18,24-pentakis(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]-3-methylpentanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R)-2-[(2S)-2-[(2S)-2-(dimethylamino)-3-methylbutanamido]-N,3-dimethylbutanamido]-N-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-6-[(R)-hydroxy(phenyl)methyl]-27-[(1R)-1-hydroxyethyl]-3,9,15,18,24-pentaisopropyl-12-[(4-methoxy-1H-indol-3-yl)methyl]-13,16,22,28,31-pentamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]-3-methylpentanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@@H](C)[C@H](N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC2=CNC3=C2C(OC)=CC=C3)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]([C@@H](C)O)N(C)C1=O)C(C)C)C(C)C)C(C)C)[C@H](O)C1=CC=CC=C1)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C83H134N14O17/c1-29-49(18)68(96(26)80(109)62(45(10)11)87-75(104)66(47(14)15)92(21)22)76(105)90-64-51(20)114-83(112)63(46(12)13)89-74(103)65(70(99)52-34-31-30-32-35-52)91-73(102)59(42(4)5)85-72(101)56(39-53-40-84-54-36-33-37-57(113-28)58(53)54)94(24)82(111)67(48(16)17)95(25)79(108)61(44(8)9)86-71(100)55(38-41(2)3)93(23)78(107)60(43(6)7)88-77(106)69(50(19)98)97(27)81(64)110/h30-37,40-51,55-56,59-70,84,98-99H,29,38-39H2,1-28H3,(H,85,101)(H,86,100)(H,87,104)(H,88,106)(H,89,103)(H,90,105)(H,91,102)/t49-,50-,51-,55+,56+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NFPKVSAWAVSWGF-SVJFMMICSA-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 | NPA004733 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78440118 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 101894301 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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