Showing NP-Card for Planosporicin (NP0007046)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:56:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:56:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0007046 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Planosporicin | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3-[(1R,5R,8R,12R,15R,19R,31S,34R,38R,41S,47S,52S,57R,60S,72S)-38-{[(2Z)-2-{[(2S,3S)-2-amino-1-hydroxy-3-methylpentylidene]amino}-1-hydroxybut-2-en-1-ylidene]amino}-12-[(2S)-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]pyrrolidine-1-carbonyl]-6,14,21,24,27,30,33,39,42,45,48,50,58,61,64,65,68,71,74-nonadecahydroxy-60-[(1R)-1-hydroxyethyl]-72-[(1H-imidazol-5-yl)methyl]-47-[(1H-indol-3-yl)methyl]-44-methylidene-41-(propan-2-yl)-3,10,17,36,55-pentathia-7,13,20,23,26,29,32,40,43,46,49,51,59,62,63,66,69,70,73-nonadecaazapentacyclo[32.15.13.5⁵,¹⁹.5⁸,¹⁵.2⁵²,⁵⁷]Tetraheptaconta-6,13,20,23,26,29,32,39,42,45,48,50,58,61,63,65,68,70,73-nonadecaen-31-yl]propanoic acid belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Planosporicin is found in Planomonospora alba and Planomonospora sp.. Planosporicin was first documented in 2007 (PMID: 17469849). Based on a literature review very few articles have been published on 3-[(1R,5R,8R,12R,15R,19R,31S,34R,38R,41S,47S,52S,57R,60S,72S)-38-{[(2Z)-2-{[(2S,3S)-2-amino-1-hydroxy-3-methylpentylidene]amino}-1-hydroxybut-2-en-1-ylidene]amino}-12-[(2S)-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]pyrrolidine-1-carbonyl]-6,14,21,24,27,30,33,39,42,45,48,50,58,61,64,65,68,71,74-nonadecahydroxy-60-[(1R)-1-hydroxyethyl]-72-[(1H-imidazol-5-yl)methyl]-47-[(1H-indol-3-yl)methyl]-44-methylidene-41-(propan-2-yl)-3,10,17,36,55-pentathia-7,13,20,23,26,29,32,40,43,46,49,51,59,62,63,66,69,70,73-nonadecaazapentacyclo[32.15.13.5⁵,¹⁹.5⁸,¹⁵.2⁵²,⁵⁷]Tetraheptaconta-6,13,20,23,26,29,32,39,42,45,48,50,58,61,63,65,68,70,73-nonadecaen-31-yl]propanoic acid (PMID: 26346738) (PMID: 25574687) (PMID: 23776227) (PMID: 23475977) (PMID: 19301921). | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0007046 (Planosporicin)
Mrv1652307012119083D
275283 0 0 0 0 999 V2000
4.0226 4.7122 -1.8754 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3764 4.4602 -0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7280 4.7302 -0.2133 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6850 3.8152 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1531 4.0504 1.4450 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1961 2.6007 -0.3802 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9100 2.5996 -1.8543 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5479 3.8139 -2.5141 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5234 1.3860 -2.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5170 1.4633 0.2158 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1544 0.2959 0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5039 -0.4325 1.5375 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4882 -0.1840 0.3557 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3377 -0.4916 1.4929 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7152 -0.2423 1.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2220 0.2504 0.3193 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6360 -0.5222 2.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2718 -1.0143 3.6374 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2846 -1.2651 4.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0149 -0.2797 2.2638 N 0 0 0 0 0 0 0 0 0 0 0 0
13.4764 1.0229 1.9752 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7225 2.0215 1.9000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9309 1.2298 1.7446 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2252 2.6259 1.5146 N 0 0 2 0 0 0 0 0 0 0 0 0
15.7156 0.6357 2.8965 C 0 0 1 0 0 0 0 0 0 0 0 0
17.2076 0.8302 2.6811 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2814 1.2065 4.2283 C 0 0 1 0 0 0 0 0 0 0 0 0
15.4733 2.7106 4.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4299 -1.5124 -0.4325 C 0 0 1 0 0 0 0 0 0 0 0 0
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7.6694 -4.3073 0.0296 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.1606 -0.6563 -1.9666 C 0 0 2 0 0 0 0 0 0 0 0 0
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-14.3145 0.0831 1.3022 C 0 0 2 0 0 0 0 0 0 0 0 0
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-13.1860 1.2041 2.9873 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.6691 0.5018 4.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
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-13.7439 -0.9070 4.2800 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.2335 -1.5200 5.5026 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.3693 -1.1352 6.6557 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3825 -0.3706 6.5146 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.6434 -1.6234 7.9229 O 0 0 0 0 0 0 0 0 0 0 0 0
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-9.3798 -2.1044 0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2749 3.6295 -0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8692 4.6133 0.5175 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.8121 -9.5612 -1.0709 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.8241 5.8738 2.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4971 7.0114 2.5792 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2167 5.8493 1.5830 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6302 6.7737 0.5071 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4808 8.2164 0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5333 9.0202 1.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1015 10.2818 1.2996 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8163 10.3539 0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9110 11.4199 0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1261 8.9177 0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4279 9.0787 0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8014 4.5223 1.4463 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3353 3.9423 0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0007046 (Planosporicin)
RDKit 3D
275283 0 0 0 0 0 0 0 0999 V2000
4.0226 4.7122 -1.8754 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3764 4.4602 -0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.3171 1.4850 -3.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0227 0.4595 -2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4506 1.4838 0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0758 0.4769 -0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9187 -0.8789 2.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2506 -1.2323 3.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2806 -1.4341 4.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9836 -2.1269 5.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3109 -0.3423 5.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6934 -1.0620 2.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2050 0.6469 0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3278 3.1052 1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9169 2.6992 0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5360 -0.4537 2.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4974 1.8640 2.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4838 0.1755 1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7046 0.4047 3.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2244 0.9093 4.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8745 0.6794 4.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5995 2.9616 5.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3716 3.0077 3.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5953 3.1936 3.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3449 -1.3533 -1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.5581 -7.8962 -2.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2406 -8.8588 -2.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8713 -10.1076 -0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2090 -9.2012 -0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9380 -10.0435 -1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4312 -7.2835 0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.8054 6.2486 2.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0376 6.5176 -0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7229 6.5927 0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5470 8.7118 1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6469 11.1343 1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2534 12.3977 1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.8124 3.9379 2.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0397 -1.1486 -0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
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145274 1 0
150275 1 0
M END
3D SDF for NP0007046 (Planosporicin)
Mrv1652307012119083D
275283 0 0 0 0 999 V2000
4.0226 4.7122 -1.8754 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3764 4.4602 -0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7280 4.7302 -0.2133 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6850 3.8152 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1531 4.0504 1.4450 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1961 2.6007 -0.3802 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9100 2.5996 -1.8543 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5479 3.8139 -2.5141 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5234 1.3860 -2.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5170 1.4633 0.2158 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1544 0.2959 0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5039 -0.4325 1.5375 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4882 -0.1840 0.3557 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3377 -0.4916 1.4929 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7152 -0.2423 1.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2220 0.2504 0.3193 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6360 -0.5222 2.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2718 -1.0143 3.6374 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2846 -1.2651 4.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0149 -0.2797 2.2638 N 0 0 0 0 0 0 0 0 0 0 0 0
13.4764 1.0229 1.9752 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7225 2.0215 1.9000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9309 1.2298 1.7446 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2252 2.6259 1.5146 N 0 0 2 0 0 0 0 0 0 0 0 0
15.7156 0.6357 2.8965 C 0 0 1 0 0 0 0 0 0 0 0 0
17.2076 0.8302 2.6811 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2814 1.2065 4.2283 C 0 0 1 0 0 0 0 0 0 0 0 0
15.4733 2.7106 4.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4299 -1.5124 -0.4325 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1502 -2.6065 0.1716 S 0 0 0 0 0 0 0 0 0 0 0 0
7.6694 -4.3073 0.0296 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7746 -5.1760 -0.8373 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6087 -4.6824 -2.1805 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9670 -3.5065 -2.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6185 -2.6067 -3.2484 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5461 -3.1149 -2.3636 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8823 -3.2893 -3.7174 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5241 -2.4501 -4.7987 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0843 -4.6351 -4.0726 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4892 -1.7967 -1.8313 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4190 -1.0606 -1.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4758 -0.6487 -0.0657 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1606 -0.6563 -1.9666 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4982 0.5431 -2.8628 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0545 1.2420 -3.6413 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.4999 0.5272 -3.1354 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2940 1.4278 -2.2203 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5669 1.8216 -0.9695 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0007 3.1270 -1.1168 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4331 4.3059 -0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3150 5.4076 -1.0671 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9864 4.3649 0.9102 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3330 5.1163 0.7780 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7516 4.1006 1.1690 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.0315 2.7224 0.0905 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.7101 -3.9758 -1.1513 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7517 -4.1298 -0.0718 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1512 -3.0565 -0.2561 S 0 0 0 0 0 0 0 0 0 0 0 0
-8.6655 -3.8589 -0.8457 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7873 -2.7962 -0.5329 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1097 -2.2526 -1.7719 N 0 0 0 0 0 0 0 0 0 0 0 0
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-9.0910 -1.2119 -3.5651 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2759 0.3055 -2.3066 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.6256 0.5165 -2.9521 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.1523 1.8767 -2.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9128 2.9004 -3.7371 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5655 4.0094 -3.3035 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.1967 3.7248 -2.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9383 2.4252 -1.8866 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2922 1.2390 -2.7920 N 0 0 0 0 0 0 0 0 0 0 0 0
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-10.8492 2.4435 0.7506 S 0 0 0 0 0 0 0 0 0 0 0 0
-9.9622 1.3882 1.8607 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.4210 -0.0559 1.8963 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.7870 -0.2714 1.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9050 -1.1064 0.4407 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.9749 0.3112 1.8835 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.3145 0.0831 1.3022 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.1665 1.2431 1.6948 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.2928 2.1391 2.5003 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.1860 1.2041 2.9873 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.6691 0.5018 4.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0104 1.2255 5.1947 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.7439 -0.9070 4.2800 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.2335 -1.5200 5.5026 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.3693 -1.1352 6.6557 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3825 -0.3706 6.5146 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.6434 -1.6234 7.9229 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4118 -0.8503 1.2269 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.3798 -2.1044 0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7687 -2.9932 1.4400 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5271 3.8328 -0.8186 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2749 3.6295 -0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
NP0007046
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])N([H])C(=O)[C@@]1([H])N(C(=O)[C@@]2([H])N([H])C(=O)[C@@]3([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]4([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]5([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]6([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(=C([H])[H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(\N([H])C(=O)[C@@]([H])(N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])=C(/[H])C([H])([H])[H])C([H])([H])SC5([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C5=C([H])N([H])C7=C([H])C([H])=C([H])C([H])=C57)C([H])([H])SC4([H])[H])C([H])([H])C([H])([H])SC6([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)O[H])C([H])([H])SC3([H])[H])C([H])([H])SC2([H])[H])C([H])([H])C2=C([H])N=C([H])N2[H])C([H])([H])C([H])([H])C1([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C90H125N27O28S5/c1-8-41(5)69(91)87(142)103-47(9-2)75(130)108-60-37-149-36-59-81(136)104-49(16-17-67(123)124)73(128)96-26-64(120)94-25-63(119)95-27-65(121)101-53-31-147-34-58-83(138)114-61(90(145)117-19-12-15-62(117)86(141)98-29-68(125)126)38-150-35-57(82(137)107-52(78(133)111-58)22-45-24-92-39-99-45)112-79(134)54(102-66(122)28-97-74(53)129)32-148-33-56(80(135)105-50-18-20-146-30-55(109-76(50)131)85(140)116-71(43(7)118)89(144)113-59)110-77(132)51(21-44-23-93-48-14-11-10-13-46(44)48)106-72(127)42(6)100-88(143)70(40(3)4)115-84(60)139/h9-11,13-14,23-24,39-41,43,49-62,69-71,93,118H,6,8,12,15-22,25-38,91H2,1-5,7H3,(H,92,99)(H,94,120)(H,95,119)(H,96,128)(H,97,129)(H,98,141)(H,100,143)(H,101,121)(H,102,122)(H,103,142)(H,104,136)(H,105,135)(H,106,127)(H,107,137)(H,108,130)(H,109,131)(H,110,132)(H,111,133)(H,112,134)(H,113,144)(H,114,138)(H,115,139)(H,116,140)(H,123,124)(H,125,126)/b47-9-/t41-,43+,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,69-,70-,71-/m0/s1
> <INCHI_KEY>
LEODRKCPDOGTPF-BGZBNVMXSA-N
> <FORMULA>
C90H125N27O28S5
> <MOLECULAR_WEIGHT>
2193.45
> <EXACT_MASS>
2191.779092363
> <JCHEM_ACCEPTOR_COUNT>
30
> <JCHEM_ATOM_COUNT>
275
> <JCHEM_AVERAGE_POLARIZABILITY>
222.18345103197868
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
28
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(1R,5R,8R,12R,15R,19R,31S,34R,38R,41S,47S,52S,57R,60S,72S)-38-[(2Z)-2-[(2S,3S)-2-amino-3-methylpentanamido]but-2-enamido]-12-[(2S)-2-[(carboxymethyl)carbamoyl]pyrrolidine-1-carbonyl]-60-[(1R)-1-hydroxyethyl]-72-[(1H-imidazol-5-yl)methyl]-47-[(1H-indol-3-yl)methyl]-44-methylidene-6,14,21,24,27,30,33,39,42,45,48,50,58,61,64,65,68,71,74-nonadecaoxo-41-(propan-2-yl)-3,10,17,36,55-pentathia-7,13,20,23,26,29,32,40,43,46,49,51,59,62,63,66,69,70,73-nonadecaazapentacyclo[32.15.13.5^{5,19}.5^{8,15}.2^{52,57}]tetraheptacontan-31-yl]propanoic acid
> <JCHEM_LOGP>
-18.532118738079493
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
3.8134454186923836
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.202439170487312
> <JCHEM_PKA_STRONGEST_BASIC>
8.205987769262283
> <JCHEM_POLAR_SURFACE_AREA>
825.83
> <JCHEM_REFRACTIVITY>
536.7068000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
3-[(1R,5R,8R,12R,15R,19R,31S,34R,38R,41S,47S,52S,57R,60S,72S)-38-[(2Z)-2-[(2S,3S)-2-amino-3-methylpentanamido]but-2-enamido]-12-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidine-1-carbonyl]-60-[(1R)-1-hydroxyethyl]-72-(3H-imidazol-4-ylmethyl)-47-(1H-indol-3-ylmethyl)-41-isopropyl-44-methylidene-6,14,21,24,27,30,33,39,42,45,48,50,58,61,64,65,68,71,74-nonadecaoxo-3,10,17,36,55-pentathia-7,13,20,23,26,29,32,40,43,46,49,51,59,62,63,66,69,70,73-nonadecaazapentacyclo[32.15.13.5^{5,19}.5^{8,15}.2^{52,57}]tetraheptacontan-31-yl]propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0007046 (Planosporicin)
RDKit 3D
275283 0 0 0 0 0 0 0 0999 V2000
4.0226 4.7122 -1.8754 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3764 4.4602 -0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7280 4.7302 -0.2133 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6850 3.8152 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1531 4.0504 1.4450 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1961 2.6007 -0.3802 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9100 2.5996 -1.8543 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5479 3.8139 -2.5141 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5234 1.3860 -2.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5170 1.4633 0.2158 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1544 0.2959 0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5039 -0.4325 1.5375 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4882 -0.1840 0.3557 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3377 -0.4916 1.4929 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7152 -0.2423 1.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2220 0.2504 0.3193 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6360 -0.5222 2.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2718 -1.0143 3.6374 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2846 -1.2651 4.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0149 -0.2797 2.2638 N 0 0 0 0 0 0 0 0 0 0 0 0
13.4764 1.0229 1.9752 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7225 2.0215 1.9000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9309 1.2298 1.7446 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2252 2.6259 1.5146 N 0 0 0 0 0 0 0 0 0 0 0 0
15.7156 0.6357 2.8965 C 0 0 1 0 0 0 0 0 0 0 0 0
17.2076 0.8302 2.6811 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2814 1.2065 4.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4733 2.7106 4.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4299 -1.5124 -0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1502 -2.6065 0.1716 S 0 0 0 0 0 0 0 0 0 0 0 0
7.6694 -4.3073 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7746 -5.1760 -0.8373 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6087 -4.6824 -2.1805 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9670 -3.5065 -2.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6185 -2.6067 -3.2484 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5461 -3.1149 -2.3636 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8823 -3.2893 -3.7174 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5241 -2.4501 -4.7987 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0843 -4.6351 -4.0726 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4892 -1.7967 -1.8313 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4190 -1.0606 -1.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4758 -0.6487 -0.0657 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1606 -0.6563 -1.9666 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4982 0.5431 -2.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0545 1.2420 -3.6413 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.4999 0.5272 -3.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2940 1.4278 -2.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5669 1.8216 -0.9695 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0007 3.1270 -1.1168 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4331 4.3059 -0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3150 5.4076 -1.0671 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9864 4.3649 0.9102 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3330 5.1163 0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7516 4.1006 1.1690 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.0315 2.7224 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4526 2.4203 -0.2949 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4620 1.9704 -1.6913 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6089 0.6603 -2.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1611 0.4287 -3.2649 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1663 -0.5813 -1.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6520 -1.7547 -2.0762 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0788 -3.0216 -2.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8234 -3.4585 -3.4155 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7101 -3.9758 -1.1513 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7517 -4.1298 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1512 -3.0565 -0.2561 S 0 0 0 0 0 0 0 0 0 0 0 0
-8.6655 -3.8589 -0.8457 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7873 -2.7962 -0.5329 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1097 -2.2526 -1.7719 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.8338 -1.1282 -2.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0910 -1.2119 -3.5651 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2759 0.3055 -2.3066 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.6256 0.5165 -2.9521 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1523 1.8767 -2.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9128 2.9004 -3.7371 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5655 4.0094 -3.3035 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.1967 3.7248 -2.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9383 2.4252 -1.8866 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2922 1.2390 -2.7920 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9056 2.4657 -2.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7764 3.4300 -3.1202 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6154 2.8456 -0.8718 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8859 3.4713 -0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8492 2.4435 0.7506 S 0 0 0 0 0 0 0 0 0 0 0 0
-9.9622 1.3882 1.8607 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4210 -0.0559 1.8963 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.7870 -0.2714 1.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9050 -1.1064 0.4407 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.9749 0.3112 1.8835 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.3145 0.0831 1.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1665 1.2431 1.6948 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2928 2.1391 2.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1860 1.2041 2.9873 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.6691 0.5018 4.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0104 1.2255 5.1947 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.7439 -0.9070 4.2800 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.2335 -1.5200 5.5026 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3693 -1.1352 6.6557 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3825 -0.3706 6.5146 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.6434 -1.6234 7.9229 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4118 -0.8503 1.2269 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.3798 -2.1044 0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7687 -2.9932 1.4400 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5271 3.8328 -0.8186 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2749 3.6295 -0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8692 4.6133 0.5175 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4034 -3.7038 -0.5780 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4375 -4.6872 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2197 -4.3353 -0.2608 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7252 -6.1137 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8250 -6.9547 -0.7515 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1896 -8.1075 -0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9725 -9.1119 -1.0088 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7227 -8.2326 1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0561 -7.0374 1.6122 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2414 -6.6211 1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0668 -6.2164 2.0912 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7316 -6.6195 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2183 -7.9362 -0.5400 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2454 -8.2097 -1.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1159 -9.1440 -2.3003 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5370 -7.4392 -1.5448 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6186 -8.3977 -2.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8121 -9.5612 -1.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8832 -10.4150 -1.6608 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5740 -11.1857 -2.5944 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1960 -10.3923 -1.2236 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8258 -6.7810 -0.3028 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5467 -5.5724 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0710 -4.7310 0.6927 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2024 4.9345 1.9568 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8241 5.8738 2.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4971 7.0114 2.5792 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2167 5.8493 1.5830 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6302 6.7737 0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4808 8.2164 0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5333 9.0202 1.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1015 10.2818 1.2996 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8163 10.3539 0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9110 11.4199 0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3819 11.2327 0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7673 9.9491 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1261 8.9177 0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4279 9.0787 0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8014 4.5223 1.4463 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3353 3.9423 0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8575 2.7933 -0.0630 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3933 0.7876 -0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5341 0.9199 0.7768 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1923 -0.2788 -0.9542 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0209 4.5387 -2.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7605 5.1291 -2.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0136 5.7706 -0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2804 2.4331 -0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8587 2.5786 -2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6554 4.6112 -1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9074 4.1190 -3.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5281 3.5133 -2.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6281 1.3746 -2.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3171 1.4850 -3.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0227 0.4595 -2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4506 1.4838 0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0758 0.4769 -0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9187 -0.8789 2.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2506 -1.2323 3.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2806 -1.4341 4.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9836 -2.1269 5.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3109 -0.3423 5.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6934 -1.0620 2.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2050 0.6469 0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3278 3.1052 1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9169 2.6992 0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5360 -0.4537 2.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4974 1.8640 2.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4838 0.1755 1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7046 0.4047 3.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2244 0.9093 4.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8745 0.6794 4.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5995 2.9616 5.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3716 3.0077 3.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5953 3.1936 3.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3449 -1.3533 -1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4194 -2.0469 -0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7303 -4.4110 -0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6447 -4.7738 1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3891 -6.1390 -0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0267 -5.2637 -2.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0917 -3.8857 -1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7774 -3.1883 -3.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7165 -2.1458 -5.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3473 -2.9854 -5.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8529 -1.5044 -4.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3013 -5.2047 -3.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4304 -1.2683 -1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7442 -1.4068 -2.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1637 0.1151 -3.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0791 1.2324 -2.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4010 -0.4806 -2.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1307 0.3692 -4.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0007046 (Planosporicin)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 4.023 4.712 -1.875 0.00 0.00 C+0 HETATM 2 C UNK 0 4.376 4.460 -0.605 0.00 0.00 C+0 HETATM 3 N UNK 0 5.728 4.730 -0.213 0.00 0.00 N+0 HETATM 4 C UNK 0 6.685 3.815 0.302 0.00 0.00 C+0 HETATM 5 O UNK 0 7.153 4.050 1.445 0.00 0.00 O+0 HETATM 6 C UNK 0 7.196 2.601 -0.380 0.00 0.00 C+0 HETATM 7 C UNK 0 6.910 2.600 -1.854 0.00 0.00 C+0 HETATM 8 C UNK 0 7.548 3.814 -2.514 0.00 0.00 C+0 HETATM 9 C UNK 0 7.523 1.386 -2.541 0.00 0.00 C+0 HETATM 10 N UNK 0 6.517 1.463 0.216 0.00 0.00 N+0 HETATM 11 C UNK 0 7.154 0.296 0.701 0.00 0.00 C+0 HETATM 12 O UNK 0 6.504 -0.433 1.538 0.00 0.00 O+0 HETATM 13 C UNK 0 8.488 -0.184 0.356 0.00 0.00 C+0 HETATM 14 N UNK 0 9.338 -0.492 1.493 0.00 0.00 N+0 HETATM 15 C UNK 0 10.715 -0.242 1.393 0.00 0.00 C+0 HETATM 16 O UNK 0 11.222 0.250 0.319 0.00 0.00 O+0 HETATM 17 C UNK 0 11.636 -0.522 2.479 0.00 0.00 C+0 HETATM 18 C UNK 0 11.272 -1.014 3.637 0.00 0.00 C+0 HETATM 19 C UNK 0 12.285 -1.265 4.683 0.00 0.00 C+0 HETATM 20 N UNK 0 13.015 -0.280 2.264 0.00 0.00 N+0 HETATM 21 C UNK 0 13.476 1.023 1.975 0.00 0.00 C+0 HETATM 22 O UNK 0 12.723 2.022 1.900 0.00 0.00 O+0 HETATM 23 C UNK 0 14.931 1.230 1.745 0.00 0.00 C+0 HETATM 24 N UNK 0 15.225 2.626 1.515 0.00 0.00 N+0 HETATM 25 C UNK 0 15.716 0.636 2.897 0.00 0.00 C+0 HETATM 26 C UNK 0 17.208 0.830 2.681 0.00 0.00 C+0 HETATM 27 C UNK 0 15.281 1.206 4.228 0.00 0.00 C+0 HETATM 28 C UNK 0 15.473 2.711 4.308 0.00 0.00 C+0 HETATM 29 C UNK 0 8.430 -1.512 -0.433 0.00 0.00 C+0 HETATM 30 S UNK 0 7.150 -2.607 0.172 0.00 0.00 S+0 HETATM 31 C UNK 0 7.669 -4.307 0.030 0.00 0.00 C+0 HETATM 32 C UNK 0 6.775 -5.176 -0.837 0.00 0.00 C+0 HETATM 33 N UNK 0 6.609 -4.682 -2.180 0.00 0.00 N+0 HETATM 34 C UNK 0 5.967 -3.506 -2.590 0.00 0.00 C+0 HETATM 35 O UNK 0 6.619 -2.607 -3.248 0.00 0.00 O+0 HETATM 36 C UNK 0 4.546 -3.115 -2.364 0.00 0.00 C+0 HETATM 37 C UNK 0 3.882 -3.289 -3.717 0.00 0.00 C+0 HETATM 38 C UNK 0 4.524 -2.450 -4.799 0.00 0.00 C+0 HETATM 39 O UNK 0 4.084 -4.635 -4.073 0.00 0.00 O+0 HETATM 40 N UNK 0 4.489 -1.797 -1.831 0.00 0.00 N+0 HETATM 41 C UNK 0 3.419 -1.061 -1.298 0.00 0.00 C+0 HETATM 42 O UNK 0 3.476 -0.649 -0.066 0.00 0.00 O+0 HETATM 43 C UNK 0 2.161 -0.656 -1.967 0.00 0.00 C+0 HETATM 44 C UNK 0 2.498 0.543 -2.863 0.00 0.00 C+0 HETATM 45 S UNK 0 1.054 1.242 -3.641 0.00 0.00 S+0 HETATM 46 C UNK 0 -0.500 0.527 -3.135 0.00 0.00 C+0 HETATM 47 C UNK 0 -1.294 1.428 -2.220 0.00 0.00 C+0 HETATM 48 C UNK 0 -0.567 1.822 -0.970 0.00 0.00 C+0 HETATM 49 N UNK 0 -0.001 3.127 -1.117 0.00 0.00 N+0 HETATM 50 C UNK 0 -0.433 4.306 -0.428 0.00 0.00 C+0 HETATM 51 O UNK 0 -0.315 5.408 -1.067 0.00 0.00 O+0 HETATM 52 C UNK 0 -0.986 4.365 0.910 0.00 0.00 C+0 HETATM 53 C UNK 0 -2.333 5.116 0.778 0.00 0.00 C+0 HETATM 54 S UNK 0 -3.752 4.101 1.169 0.00 0.00 S+0 HETATM 55 C UNK 0 -4.032 2.722 0.091 0.00 0.00 C+0 HETATM 56 C UNK 0 -5.453 2.420 -0.295 0.00 0.00 C+0 HETATM 57 N UNK 0 -5.462 1.970 -1.691 0.00 0.00 N+0 HETATM 58 C UNK 0 -5.609 0.660 -2.136 0.00 0.00 C+0 HETATM 59 O UNK 0 -6.161 0.429 -3.265 0.00 0.00 O+0 HETATM 60 C UNK 0 -5.166 -0.581 -1.399 0.00 0.00 C+0 HETATM 61 N UNK 0 -5.652 -1.755 -2.076 0.00 0.00 N+0 HETATM 62 C UNK 0 -5.079 -3.022 -2.220 0.00 0.00 C+0 HETATM 63 O UNK 0 -4.823 -3.458 -3.416 0.00 0.00 O+0 HETATM 64 C UNK 0 -4.710 -3.976 -1.151 0.00 0.00 C+0 HETATM 65 C UNK 0 -5.752 -4.130 -0.072 0.00 0.00 C+0 HETATM 66 S UNK 0 -7.151 -3.057 -0.256 0.00 0.00 S+0 HETATM 67 C UNK 0 -8.665 -3.859 -0.846 0.00 0.00 C+0 HETATM 68 C UNK 0 -9.787 -2.796 -0.533 0.00 0.00 C+0 HETATM 69 N UNK 0 -10.110 -2.253 -1.772 0.00 0.00 N+0 HETATM 70 C UNK 0 -9.834 -1.128 -2.511 0.00 0.00 C+0 HETATM 71 O UNK 0 -9.091 -1.212 -3.565 0.00 0.00 O+0 HETATM 72 C UNK 0 -10.276 0.306 -2.307 0.00 0.00 C+0 HETATM 73 C UNK 0 -11.626 0.517 -2.952 0.00 0.00 C+0 HETATM 74 C UNK 0 -12.152 1.877 -2.823 0.00 0.00 C+0 HETATM 75 C UNK 0 -11.913 2.900 -3.737 0.00 0.00 C+0 HETATM 76 N UNK 0 -12.566 4.009 -3.304 0.00 0.00 N+0 HETATM 77 C UNK 0 -13.197 3.725 -2.170 0.00 0.00 C+0 HETATM 78 N UNK 0 -12.938 2.425 -1.887 0.00 0.00 N+0 HETATM 79 N UNK 0 -9.292 1.239 -2.792 0.00 0.00 N+0 HETATM 80 C UNK 0 -8.906 2.466 -2.269 0.00 0.00 C+0 HETATM 81 O UNK 0 -8.776 3.430 -3.120 0.00 0.00 O+0 HETATM 82 C UNK 0 -8.615 2.846 -0.872 0.00 0.00 C+0 HETATM 83 C UNK 0 -9.886 3.471 -0.326 0.00 0.00 C+0 HETATM 84 S UNK 0 -10.849 2.443 0.751 0.00 0.00 S+0 HETATM 85 C UNK 0 -9.962 1.388 1.861 0.00 0.00 C+0 HETATM 86 C UNK 0 -10.421 -0.056 1.896 0.00 0.00 C+0 HETATM 87 C UNK 0 -11.787 -0.271 1.418 0.00 0.00 C+0 HETATM 88 O UNK 0 -11.905 -1.106 0.441 0.00 0.00 O+0 HETATM 89 N UNK 0 -12.975 0.311 1.884 0.00 0.00 N+0 HETATM 90 C UNK 0 -14.315 0.083 1.302 0.00 0.00 C+0 HETATM 91 C UNK 0 -15.166 1.243 1.695 0.00 0.00 C+0 HETATM 92 C UNK 0 -14.293 2.139 2.500 0.00 0.00 C+0 HETATM 93 C UNK 0 -13.186 1.204 2.987 0.00 0.00 C+0 HETATM 94 C UNK 0 -13.669 0.502 4.216 0.00 0.00 C+0 HETATM 95 O UNK 0 -14.010 1.226 5.195 0.00 0.00 O+0 HETATM 96 N UNK 0 -13.744 -0.907 4.280 0.00 0.00 N+0 HETATM 97 C UNK 0 -14.233 -1.520 5.503 0.00 0.00 C+0 HETATM 98 C UNK 0 -13.369 -1.135 6.656 0.00 0.00 C+0 HETATM 99 O UNK 0 -12.383 -0.371 6.515 0.00 0.00 O+0 HETATM 100 O UNK 0 -13.643 -1.623 7.923 0.00 0.00 O+0 HETATM 101 N UNK 0 -9.412 -0.850 1.227 0.00 0.00 N+0 HETATM 102 C UNK 0 -9.380 -2.104 0.652 0.00 0.00 C+0 HETATM 103 O UNK 0 -8.769 -2.993 1.440 0.00 0.00 O+0 HETATM 104 N UNK 0 -7.527 3.833 -0.819 0.00 0.00 N+0 HETATM 105 C UNK 0 -6.275 3.630 -0.189 0.00 0.00 C+0 HETATM 106 O UNK 0 -5.869 4.613 0.518 0.00 0.00 O+0 HETATM 107 N UNK 0 -3.403 -3.704 -0.578 0.00 0.00 N+0 HETATM 108 C UNK 0 -2.438 -4.687 -0.281 0.00 0.00 C+0 HETATM 109 O UNK 0 -1.220 -4.335 -0.261 0.00 0.00 O+0 HETATM 110 C UNK 0 -2.725 -6.114 0.012 0.00 0.00 C+0 HETATM 111 N UNK 0 -1.825 -6.955 -0.752 0.00 0.00 N+0 HETATM 112 C UNK 0 -1.190 -8.107 -0.266 0.00 0.00 C+0 HETATM 113 O UNK 0 -0.973 -9.112 -1.009 0.00 0.00 O+0 HETATM 114 C UNK 0 -0.723 -8.233 1.153 0.00 0.00 C+0 HETATM 115 N UNK 0 -0.056 -7.037 1.612 0.00 0.00 N+0 HETATM 116 C UNK 0 1.241 -6.621 1.218 0.00 0.00 C+0 HETATM 117 O UNK 0 2.067 -6.216 2.091 0.00 0.00 O+0 HETATM 118 C UNK 0 1.732 -6.620 -0.190 0.00 0.00 C+0 HETATM 119 N UNK 0 2.218 -7.936 -0.540 0.00 0.00 N+0 HETATM 120 C UNK 0 3.245 -8.210 -1.469 0.00 0.00 C+0 HETATM 121 O UNK 0 3.116 -9.144 -2.300 0.00 0.00 O+0 HETATM 122 C UNK 0 4.537 -7.439 -1.545 0.00 0.00 C+0 HETATM 123 C UNK 0 5.619 -8.398 -2.006 0.00 0.00 C+0 HETATM 124 C UNK 0 5.812 -9.561 -1.071 0.00 0.00 C+0 HETATM 125 C UNK 0 6.883 -10.415 -1.661 0.00 0.00 C+0 HETATM 126 O UNK 0 6.574 -11.186 -2.594 0.00 0.00 O+0 HETATM 127 O UNK 0 8.196 -10.392 -1.224 0.00 0.00 O+0 HETATM 128 N UNK 0 4.826 -6.781 -0.303 0.00 0.00 N+0 HETATM 129 C UNK 0 5.547 -5.572 -0.147 0.00 0.00 C+0 HETATM 130 O UNK 0 5.071 -4.731 0.693 0.00 0.00 O+0 HETATM 131 N UNK 0 -0.202 4.934 1.957 0.00 0.00 N+0 HETATM 132 C UNK 0 0.824 5.874 2.018 0.00 0.00 C+0 HETATM 133 O UNK 0 0.497 7.011 2.579 0.00 0.00 O+0 HETATM 134 C UNK 0 2.217 5.849 1.583 0.00 0.00 C+0 HETATM 135 C UNK 0 2.630 6.774 0.507 0.00 0.00 C+0 HETATM 136 C UNK 0 2.481 8.216 0.725 0.00 0.00 C+0 HETATM 137 C UNK 0 3.533 9.020 1.183 0.00 0.00 C+0 HETATM 138 N UNK 0 3.102 10.282 1.300 0.00 0.00 N+0 HETATM 139 C UNK 0 1.816 10.354 0.942 0.00 0.00 C+0 HETATM 140 C UNK 0 0.911 11.420 0.868 0.00 0.00 C+0 HETATM 141 C UNK 0 -0.382 11.233 0.439 0.00 0.00 C+0 HETATM 142 C UNK 0 -0.767 9.949 0.079 0.00 0.00 C+0 HETATM 143 C UNK 0 0.126 8.918 0.158 0.00 0.00 C+0 HETATM 144 C UNK 0 1.428 9.079 0.585 0.00 0.00 C+0 HETATM 145 N UNK 0 2.801 4.522 1.446 0.00 0.00 N+0 HETATM 146 C UNK 0 3.335 3.942 0.284 0.00 0.00 C+0 HETATM 147 O UNK 0 2.857 2.793 -0.063 0.00 0.00 O+0 HETATM 148 C UNK 0 0.393 0.788 -0.491 0.00 0.00 C+0 HETATM 149 O UNK 0 0.534 0.920 0.777 0.00 0.00 O+0 HETATM 150 N UNK 0 1.192 -0.279 -0.954 0.00 0.00 N+0 HETATM 151 H UNK 0 3.021 4.539 -2.274 0.00 0.00 H+0 HETATM 152 H UNK 0 4.761 5.129 -2.543 0.00 0.00 H+0 HETATM 153 H UNK 0 6.014 5.771 -0.336 0.00 0.00 H+0 HETATM 154 H UNK 0 8.280 2.433 -0.237 0.00 0.00 H+0 HETATM 155 H UNK 0 5.859 2.579 -2.123 0.00 0.00 H+0 HETATM 156 H UNK 0 7.655 4.611 -1.751 0.00 0.00 H+0 HETATM 157 H UNK 0 6.907 4.119 -3.365 0.00 0.00 H+0 HETATM 158 H UNK 0 8.528 3.513 -2.895 0.00 0.00 H+0 HETATM 159 H UNK 0 8.628 1.375 -2.475 0.00 0.00 H+0 HETATM 160 H UNK 0 7.317 1.485 -3.649 0.00 0.00 H+0 HETATM 161 H UNK 0 7.023 0.460 -2.244 0.00 0.00 H+0 HETATM 162 H UNK 0 5.451 1.484 0.308 0.00 0.00 H+0 HETATM 163 H UNK 0 9.076 0.477 -0.317 0.00 0.00 H+0 HETATM 164 H UNK 0 8.919 -0.879 2.345 0.00 0.00 H+0 HETATM 165 H UNK 0 10.251 -1.232 3.827 0.00 0.00 H+0 HETATM 166 H UNK 0 13.281 -1.434 4.256 0.00 0.00 H+0 HETATM 167 H UNK 0 11.984 -2.127 5.335 0.00 0.00 H+0 HETATM 168 H UNK 0 12.311 -0.342 5.316 0.00 0.00 H+0 HETATM 169 H UNK 0 13.693 -1.062 2.316 0.00 0.00 H+0 HETATM 170 H UNK 0 15.205 0.647 0.825 0.00 0.00 H+0 HETATM 171 H UNK 0 14.328 3.105 1.254 0.00 0.00 H+0 HETATM 172 H UNK 0 15.917 2.699 0.737 0.00 0.00 H+0 HETATM 173 H UNK 0 15.536 -0.454 2.942 0.00 0.00 H+0 HETATM 174 H UNK 0 17.497 1.864 2.478 0.00 0.00 H+0 HETATM 175 H UNK 0 17.484 0.176 1.829 0.00 0.00 H+0 HETATM 176 H UNK 0 17.705 0.405 3.577 0.00 0.00 H+0 HETATM 177 H UNK 0 14.224 0.909 4.388 0.00 0.00 H+0 HETATM 178 H UNK 0 15.874 0.679 5.000 0.00 0.00 H+0 HETATM 179 H UNK 0 15.600 2.962 5.396 0.00 0.00 H+0 HETATM 180 H UNK 0 16.372 3.008 3.751 0.00 0.00 H+0 HETATM 181 H UNK 0 14.595 3.194 3.861 0.00 0.00 H+0 HETATM 182 H UNK 0 8.345 -1.353 -1.513 0.00 0.00 H+0 HETATM 183 H UNK 0 9.419 -2.047 -0.300 0.00 0.00 H+0 HETATM 184 H UNK 0 8.730 -4.411 -0.329 0.00 0.00 H+0 HETATM 185 H UNK 0 7.645 -4.774 1.044 0.00 0.00 H+0 HETATM 186 H UNK 0 7.389 -6.139 -0.920 0.00 0.00 H+0 HETATM 187 H UNK 0 7.027 -5.264 -2.991 0.00 0.00 H+0 HETATM 188 H UNK 0 4.092 -3.886 -1.716 0.00 0.00 H+0 HETATM 189 H UNK 0 2.777 -3.188 -3.685 0.00 0.00 H+0 HETATM 190 H UNK 0 3.716 -2.146 -5.529 0.00 0.00 H+0 HETATM 191 H UNK 0 5.347 -2.985 -5.322 0.00 0.00 H+0 HETATM 192 H UNK 0 4.853 -1.504 -4.323 0.00 0.00 H+0 HETATM 193 H UNK 0 3.301 -5.205 -3.933 0.00 0.00 H+0 HETATM 194 H UNK 0 5.430 -1.268 -1.823 0.00 0.00 H+0 HETATM 195 H UNK 0 1.744 -1.407 -2.662 0.00 0.00 H+0 HETATM 196 H UNK 0 3.164 0.115 -3.679 0.00 0.00 H+0 HETATM 197 H UNK 0 3.079 1.232 -2.244 0.00 0.00 H+0 HETATM 198 H UNK 0 -0.401 -0.481 -2.688 0.00 0.00 H+0 HETATM 199 H UNK 0 -1.131 0.369 -4.046 0.00 0.00 H+0 HETATM 200 H UNK 0 -1.628 2.327 -2.742 0.00 0.00 H+0 HETATM 201 H UNK 0 -2.180 0.796 -1.905 0.00 0.00 H+0 HETATM 202 H UNK 0 -1.341 1.921 -0.161 0.00 0.00 H+0 HETATM 203 H UNK 0 0.805 3.215 -1.802 0.00 0.00 H+0 HETATM 204 H UNK 0 -1.315 3.337 1.250 0.00 0.00 H+0 HETATM 205 H UNK 0 -2.463 5.541 -0.238 0.00 0.00 H+0 HETATM 206 H UNK 0 -2.347 5.989 1.473 0.00 0.00 H+0 HETATM 207 H UNK 0 -3.479 2.912 -0.881 0.00 0.00 H+0 HETATM 208 H UNK 0 -3.594 1.792 0.567 0.00 0.00 H+0 HETATM 209 H UNK 0 -5.809 1.605 0.386 0.00 0.00 H+0 HETATM 210 H UNK 0 -5.346 2.746 -2.414 0.00 0.00 H+0 HETATM 211 H UNK 0 -5.587 -0.557 -0.356 0.00 0.00 H+0 HETATM 212 H UNK 0 -4.067 -0.596 -1.330 0.00 0.00 H+0 HETATM 213 H UNK 0 -6.613 -1.591 -2.540 0.00 0.00 H+0 HETATM 214 H UNK 0 -4.599 -5.024 -1.581 0.00 0.00 H+0 HETATM 215 H UNK 0 -6.096 -5.178 0.045 0.00 0.00 H+0 HETATM 216 H UNK 0 -5.253 -3.879 0.905 0.00 0.00 H+0 HETATM 217 H UNK 0 -8.831 -4.746 -0.217 0.00 0.00 H+0 HETATM 218 H UNK 0 -8.660 -4.072 -1.918 0.00 0.00 H+0 HETATM 219 H UNK 0 -10.640 -3.506 -0.207 0.00 0.00 H+0 HETATM 220 H UNK 0 -10.771 -2.949 -2.334 0.00 0.00 H+0 HETATM 221 H UNK 0 -10.391 0.394 -1.224 0.00 0.00 H+0 HETATM 222 H UNK 0 -11.591 0.276 -4.049 0.00 0.00 H+0 HETATM 223 H UNK 0 -12.380 -0.188 -2.542 0.00 0.00 H+0 HETATM 224 H UNK 0 -11.322 2.850 -4.632 0.00 0.00 H+0 HETATM 225 H UNK 0 -13.800 4.423 -1.599 0.00 0.00 H+0 HETATM 226 H UNK 0 -13.307 1.935 -1.063 0.00 0.00 H+0 HETATM 227 H UNK 0 -8.819 0.899 -3.702 0.00 0.00 H+0 HETATM 228 H UNK 0 -8.339 2.020 -0.235 0.00 0.00 H+0 HETATM 229 H UNK 0 -10.535 3.843 -1.152 0.00 0.00 H+0 HETATM 230 H UNK 0 -9.566 4.384 0.257 0.00 0.00 H+0 HETATM 231 H UNK 0 -8.856 1.361 1.686 0.00 0.00 H+0 HETATM 232 H UNK 0 -10.051 1.802 2.886 0.00 0.00 H+0 HETATM 233 H UNK 0 -10.488 -0.295 3.013 0.00 0.00 H+0 HETATM 234 H UNK 0 -14.769 -0.851 1.665 0.00 0.00 H+0 HETATM 235 H UNK 0 -14.227 0.083 0.179 0.00 0.00 H+0 HETATM 236 H UNK 0 -16.063 0.910 2.286 0.00 0.00 H+0 HETATM 237 H UNK 0 -15.547 1.784 0.783 0.00 0.00 H+0 HETATM 238 H UNK 0 -14.814 2.531 3.376 0.00 0.00 H+0 HETATM 239 H UNK 0 -13.845 2.956 1.875 0.00 0.00 H+0 HETATM 240 H UNK 0 -12.320 1.796 3.232 0.00 0.00 H+0 HETATM 241 H UNK 0 -13.461 -1.512 3.499 0.00 0.00 H+0 HETATM 242 H UNK 0 -15.280 -1.172 5.662 0.00 0.00 H+0 HETATM 243 H UNK 0 -14.245 -2.630 5.418 0.00 0.00 H+0 HETATM 244 H UNK 0 -14.538 -1.505 8.361 0.00 0.00 H+0 HETATM 245 H UNK 0 -8.464 -0.308 1.204 0.00 0.00 H+0 HETATM 246 H UNK 0 -7.664 4.782 -1.275 0.00 0.00 H+0 HETATM 247 H UNK 0 -3.182 -2.680 -0.382 0.00 0.00 H+0 HETATM 248 H UNK 0 -2.657 -6.343 1.112 0.00 0.00 H+0 HETATM 249 H UNK 0 -3.766 -6.393 -0.323 0.00 0.00 H+0 HETATM 250 H UNK 0 -1.649 -6.663 -1.736 0.00 0.00 H+0 HETATM 251 H UNK 0 -1.679 -8.396 1.734 0.00 0.00 H+0 HETATM 252 H UNK 0 -0.132 -9.147 1.317 0.00 0.00 H+0 HETATM 253 H UNK 0 -0.566 -6.405 2.297 0.00 0.00 H+0 HETATM 254 H UNK 0 2.516 -5.841 -0.348 0.00 0.00 H+0 HETATM 255 H UNK 0 0.928 -6.337 -0.911 0.00 0.00 H+0 HETATM 256 H UNK 0 1.777 -8.754 -0.068 0.00 0.00 H+0 HETATM 257 H UNK 0 4.378 -6.704 -2.353 0.00 0.00 H+0 HETATM 258 H UNK 0 6.558 -7.896 -2.297 0.00 0.00 H+0 HETATM 259 H UNK 0 5.241 -8.859 -2.974 0.00 0.00 H+0 HETATM 260 H UNK 0 4.871 -10.108 -0.983 0.00 0.00 H+0 HETATM 261 H UNK 0 6.209 -9.201 -0.093 0.00 0.00 H+0 HETATM 262 H UNK 0 8.938 -10.043 -1.817 0.00 0.00 H+0 HETATM 263 H UNK 0 4.431 -7.284 0.560 0.00 0.00 H+0 HETATM 264 H UNK 0 -0.501 4.542 2.939 0.00 0.00 H+0 HETATM 265 H UNK 0 2.805 6.249 2.515 0.00 0.00 H+0 HETATM 266 H UNK 0 2.038 6.518 -0.417 0.00 0.00 H+0 HETATM 267 H UNK 0 3.723 6.593 0.267 0.00 0.00 H+0 HETATM 268 H UNK 0 4.547 8.712 1.418 0.00 0.00 H+0 HETATM 269 H UNK 0 3.647 11.134 1.619 0.00 0.00 H+0 HETATM 270 H UNK 0 1.253 12.398 1.155 0.00 0.00 H+0 HETATM 271 H UNK 0 -1.082 12.055 0.380 0.00 0.00 H+0 HETATM 272 H UNK 0 -1.777 9.816 -0.254 0.00 0.00 H+0 HETATM 273 H UNK 0 -0.175 7.925 -0.112 0.00 0.00 H+0 HETATM 274 H UNK 0 2.812 3.938 2.335 0.00 0.00 H+0 HETATM 275 H UNK 0 1.040 -1.149 -0.348 0.00 0.00 H+0 CONECT 1 2 151 152 CONECT 2 1 3 146 CONECT 3 2 4 153 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 10 154 CONECT 7 6 8 9 155 CONECT 8 7 156 157 158 CONECT 9 7 159 160 161 CONECT 10 6 11 162 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 29 163 CONECT 14 13 15 164 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 20 CONECT 18 17 19 165 CONECT 19 18 166 167 168 CONECT 20 17 21 169 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 25 170 CONECT 24 23 171 172 CONECT 25 23 26 27 173 CONECT 26 25 174 175 176 CONECT 27 25 28 177 178 CONECT 28 27 179 180 181 CONECT 29 13 30 182 183 CONECT 30 29 31 CONECT 31 30 32 184 185 CONECT 32 31 33 129 186 CONECT 33 32 34 187 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 40 188 CONECT 37 36 38 39 189 CONECT 38 37 190 191 192 CONECT 39 37 193 CONECT 40 36 41 194 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 150 195 CONECT 44 43 45 196 197 CONECT 45 44 46 CONECT 46 45 47 198 199 CONECT 47 46 48 200 201 CONECT 48 47 49 148 202 CONECT 49 48 50 203 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 131 204 CONECT 53 52 54 205 206 CONECT 54 53 55 CONECT 55 54 56 207 208 CONECT 56 55 57 105 209 CONECT 57 56 58 210 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 61 211 212 CONECT 61 60 62 213 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 65 107 214 CONECT 65 64 66 215 216 CONECT 66 65 67 CONECT 67 66 68 217 218 CONECT 68 67 69 102 219 CONECT 69 68 70 220 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 73 79 221 CONECT 73 72 74 222 223 CONECT 74 73 75 78 CONECT 75 74 76 224 CONECT 76 75 77 CONECT 77 76 78 225 CONECT 78 77 74 226 CONECT 79 72 80 227 CONECT 80 79 81 82 CONECT 81 80 CONECT 82 80 83 104 228 CONECT 83 82 84 229 230 CONECT 84 83 85 CONECT 85 84 86 231 232 CONECT 86 85 87 101 233 CONECT 87 86 88 89 CONECT 88 87 CONECT 89 87 90 93 CONECT 90 89 91 234 235 CONECT 91 90 92 236 237 CONECT 92 91 93 238 239 CONECT 93 92 94 89 240 CONECT 94 93 95 96 CONECT 95 94 CONECT 96 94 97 241 CONECT 97 96 98 242 243 CONECT 98 97 99 100 CONECT 99 98 CONECT 100 98 244 CONECT 101 86 102 245 CONECT 102 101 103 68 CONECT 103 102 CONECT 104 82 105 246 CONECT 105 104 106 56 CONECT 106 105 CONECT 107 64 108 247 CONECT 108 107 109 110 CONECT 109 108 CONECT 110 108 111 248 249 CONECT 111 110 112 250 CONECT 112 111 113 114 CONECT 113 112 CONECT 114 112 115 251 252 CONECT 115 114 116 253 CONECT 116 115 117 118 CONECT 117 116 CONECT 118 116 119 254 255 CONECT 119 118 120 256 CONECT 120 119 121 122 CONECT 121 120 CONECT 122 120 123 128 257 CONECT 123 122 124 258 259 CONECT 124 123 125 260 261 CONECT 125 124 126 127 CONECT 126 125 CONECT 127 125 262 CONECT 128 122 129 263 CONECT 129 128 130 32 CONECT 130 129 CONECT 131 52 132 264 CONECT 132 131 133 134 CONECT 133 132 CONECT 134 132 135 145 265 CONECT 135 134 136 266 267 CONECT 136 135 137 144 CONECT 137 136 138 268 CONECT 138 137 139 269 CONECT 139 138 140 144 CONECT 140 139 141 270 CONECT 141 140 142 271 CONECT 142 141 143 272 CONECT 143 142 144 273 CONECT 144 143 136 139 CONECT 145 134 146 274 CONECT 146 145 147 2 CONECT 147 146 CONECT 148 48 149 150 CONECT 149 148 CONECT 150 148 43 275 CONECT 151 1 CONECT 152 1 CONECT 153 3 CONECT 154 6 CONECT 155 7 CONECT 156 8 CONECT 157 8 CONECT 158 8 CONECT 159 9 CONECT 160 9 CONECT 161 9 CONECT 162 10 CONECT 163 13 CONECT 164 14 CONECT 165 18 CONECT 166 19 CONECT 167 19 CONECT 168 19 CONECT 169 20 CONECT 170 23 CONECT 171 24 CONECT 172 24 CONECT 173 25 CONECT 174 26 CONECT 175 26 CONECT 176 26 CONECT 177 27 CONECT 178 27 CONECT 179 28 CONECT 180 28 CONECT 181 28 CONECT 182 29 CONECT 183 29 CONECT 184 31 CONECT 185 31 CONECT 186 32 CONECT 187 33 CONECT 188 36 CONECT 189 37 CONECT 190 38 CONECT 191 38 CONECT 192 38 CONECT 193 39 CONECT 194 40 CONECT 195 43 CONECT 196 44 CONECT 197 44 CONECT 198 46 CONECT 199 46 CONECT 200 47 CONECT 201 47 CONECT 202 48 CONECT 203 49 CONECT 204 52 CONECT 205 53 CONECT 206 53 CONECT 207 55 CONECT 208 55 CONECT 209 56 CONECT 210 57 CONECT 211 60 CONECT 212 60 CONECT 213 61 CONECT 214 64 CONECT 215 65 CONECT 216 65 CONECT 217 67 CONECT 218 67 CONECT 219 68 CONECT 220 69 CONECT 221 72 CONECT 222 73 CONECT 223 73 CONECT 224 75 CONECT 225 77 CONECT 226 78 CONECT 227 79 CONECT 228 82 CONECT 229 83 CONECT 230 83 CONECT 231 85 CONECT 232 85 CONECT 233 86 CONECT 234 90 CONECT 235 90 CONECT 236 91 CONECT 237 91 CONECT 238 92 CONECT 239 92 CONECT 240 93 CONECT 241 96 CONECT 242 97 CONECT 243 97 CONECT 244 100 CONECT 245 101 CONECT 246 104 CONECT 247 107 CONECT 248 110 CONECT 249 110 CONECT 250 111 CONECT 251 114 CONECT 252 114 CONECT 253 115 CONECT 254 118 CONECT 255 118 CONECT 256 119 CONECT 257 122 CONECT 258 123 CONECT 259 123 CONECT 260 124 CONECT 261 124 CONECT 262 127 CONECT 263 128 CONECT 264 131 CONECT 265 134 CONECT 266 135 CONECT 267 135 CONECT 268 137 CONECT 269 138 CONECT 270 140 CONECT 271 141 CONECT 272 142 CONECT 273 143 CONECT 274 145 CONECT 275 150 MASTER 0 0 0 0 0 0 0 0 275 0 566 0 END SMILES for NP0007046 (Planosporicin)[H]OC(=O)C([H])([H])N([H])C(=O)[C@@]1([H])N(C(=O)[C@@]2([H])N([H])C(=O)[C@@]3([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]4([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]5([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]6([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(=C([H])[H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(\N([H])C(=O)[C@@]([H])(N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])=C(/[H])C([H])([H])[H])C([H])([H])SC5([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C5=C([H])N([H])C7=C([H])C([H])=C([H])C([H])=C57)C([H])([H])SC4([H])[H])C([H])([H])C([H])([H])SC6([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)O[H])C([H])([H])SC3([H])[H])C([H])([H])SC2([H])[H])C([H])([H])C2=C([H])N=C([H])N2[H])C([H])([H])C([H])([H])C1([H])[H] INCHI for NP0007046 (Planosporicin)InChI=1S/C90H125N27O28S5/c1-8-41(5)69(91)87(142)103-47(9-2)75(130)108-60-37-149-36-59-81(136)104-49(16-17-67(123)124)73(128)96-26-64(120)94-25-63(119)95-27-65(121)101-53-31-147-34-58-83(138)114-61(90(145)117-19-12-15-62(117)86(141)98-29-68(125)126)38-150-35-57(82(137)107-52(78(133)111-58)22-45-24-92-39-99-45)112-79(134)54(102-66(122)28-97-74(53)129)32-148-33-56(80(135)105-50-18-20-146-30-55(109-76(50)131)85(140)116-71(43(7)118)89(144)113-59)110-77(132)51(21-44-23-93-48-14-11-10-13-46(44)48)106-72(127)42(6)100-88(143)70(40(3)4)115-84(60)139/h9-11,13-14,23-24,39-41,43,49-62,69-71,93,118H,6,8,12,15-22,25-38,91H2,1-5,7H3,(H,92,99)(H,94,120)(H,95,119)(H,96,128)(H,97,129)(H,98,141)(H,100,143)(H,101,121)(H,102,122)(H,103,142)(H,104,136)(H,105,135)(H,106,127)(H,107,137)(H,108,130)(H,109,131)(H,110,132)(H,111,133)(H,112,134)(H,113,144)(H,114,138)(H,115,139)(H,116,140)(H,123,124)(H,125,126)/b47-9-/t41-,43+,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,69-,70-,71-/m0/s1 3D Structure for NP0007046 (Planosporicin) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C90H125N27O28S5 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2193.4500 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2191.77909 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(1R,5R,8R,12R,15R,19R,31S,34R,38R,41S,47S,52S,57R,60S,72S)-38-[(2Z)-2-[(2S,3S)-2-amino-3-methylpentanamido]but-2-enamido]-12-[(2S)-2-[(carboxymethyl)carbamoyl]pyrrolidine-1-carbonyl]-60-[(1R)-1-hydroxyethyl]-72-[(1H-imidazol-5-yl)methyl]-47-[(1H-indol-3-yl)methyl]-44-methylidene-6,14,21,24,27,30,33,39,42,45,48,50,58,61,64,65,68,71,74-nonadecaoxo-41-(propan-2-yl)-3,10,17,36,55-pentathia-7,13,20,23,26,29,32,40,43,46,49,51,59,62,63,66,69,70,73-nonadecaazapentacyclo[32.15.13.5^{5,19}.5^{8,15}.2^{52,57}]tetraheptacontan-31-yl]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-[(1R,5R,8R,12R,15R,19R,31S,34R,38R,41S,47S,52S,57R,60S,72S)-38-[(2Z)-2-[(2S,3S)-2-amino-3-methylpentanamido]but-2-enamido]-12-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidine-1-carbonyl]-60-[(1R)-1-hydroxyethyl]-72-(3H-imidazol-4-ylmethyl)-47-(1H-indol-3-ylmethyl)-41-isopropyl-44-methylidene-6,14,21,24,27,30,33,39,42,45,48,50,58,61,64,65,68,71,74-nonadecaoxo-3,10,17,36,55-pentathia-7,13,20,23,26,29,32,40,43,46,49,51,59,62,63,66,69,70,73-nonadecaazapentacyclo[32.15.13.5^{5,19}.5^{8,15}.2^{52,57}]tetraheptacontan-31-yl]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@H](N)C(=O)N\C(=C/C)C(=O)N[C@H]1CSC[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H]3CSCC[C@H](NC(=O)[C@H](CSC[C@@H]4NC(=O)CNC(=O)[C@H](CSC[C@@H]5NC(=O)[C@H](CC6=CN=CN6)NC(=O)[C@H](CSC[C@H](NC5=O)C(=O)N5CCC[C@H]5C(=O)NCC(O)=O)NC4=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CCC(O)=O)NC2=O)NC(=O)[C@H](CC2=CNC4=CC=CC=C24)NC(=O)C(=C)NC(=O)[C@@H](NC1=O)C(C)C)C(=O)N3)[C@@H](C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C90H125N27O28S5/c1-8-41(5)69(91)87(142)103-47(9-2)75(130)108-60-37-149-36-59-81(136)104-49(16-17-67(123)124)73(128)96-26-64(120)94-25-63(119)95-27-65(121)101-53-31-147-34-58-83(138)114-61(90(145)117-19-12-15-62(117)86(141)98-29-68(125)126)38-150-35-57(82(137)107-52(78(133)111-58)22-45-24-92-39-99-45)112-79(134)54(102-66(122)28-97-74(53)129)32-148-33-56(80(135)105-50-18-20-146-30-55(109-76(50)131)85(140)116-71(43(7)118)89(144)113-59)110-77(132)51(21-44-23-93-48-14-11-10-13-46(44)48)106-72(127)42(6)100-88(143)70(40(3)4)115-84(60)139/h9-11,13-14,23-24,39-41,43,49-62,69-71,93,118H,6,8,12,15-22,25-38,91H2,1-5,7H3,(H,92,99)(H,94,120)(H,95,119)(H,96,128)(H,97,129)(H,98,141)(H,100,143)(H,101,121)(H,102,122)(H,103,142)(H,104,136)(H,105,135)(H,106,127)(H,107,137)(H,108,130)(H,109,131)(H,110,132)(H,111,133)(H,112,134)(H,113,144)(H,114,138)(H,115,139)(H,116,140)(H,123,124)(H,125,126)/b47-9-/t41-,43+,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,69-,70-,71-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LEODRKCPDOGTPF-BGZBNVMXSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic Polymers | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic 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 | NPA012987 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78437815 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139586698 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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