Showing NP-Card for Actagardine, unoxidised form (NP0010487)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 19:59:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:06:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0010487 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Actagardine, unoxidised form | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Actagardine, unoxidised form is found in Actinoplanes. Based on a literature review very few articles have been published on 11-({[18-amino-5,8,11,14,17-pentahydroxy-15-(hydroxymethyl)-9-[(1H-indol-3-yl)methyl]-6-(propan-2-yl)-1-thia-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-3-yl](hydroxy)methylidene}amino)-33,44-bis(butan-2-yl)-41-(2-carboxyethyl)-7,10,16,19,27,30,32,35,38,40,43,46-dodecahydroxy-4,12,22,28-tetramethyl-8-(2-methylpropyl)-36-(propan-2-yl)-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecaazatricyclo[19.9.8.8⁵,¹⁵]Hexatetraconta-6,9,16,19,26,29,31,34,37,39,42,45-dodecaene-25-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0010487 (Actagardine, unoxidised form)
Mrv1652307012121333D
252257 0 0 0 0 999 V2000
-9.3857 -4.6122 4.9077 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9748 -4.2224 3.5104 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2245 -2.8813 3.5139 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1033 -1.8114 4.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7291 -2.6839 2.1213 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8473 -3.8557 1.8685 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0031 -4.7883 0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8043 -6.0193 1.1232 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3815 -4.5332 -0.5650 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5072 -5.4746 -0.9463 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7232 -5.2871 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1307 -6.9135 -0.9629 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2406 -4.8110 -1.4174 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8818 -4.1926 -2.6091 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7350 -4.9262 -3.6570 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6349 -2.7490 -2.8499 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3401 -2.6447 -3.4987 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2653 -1.8402 -3.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1309 -2.4142 -2.9701 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2152 -0.3706 -2.9700 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4250 0.2816 -3.9856 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6979 1.4776 -3.8855 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9277 2.4174 -4.7298 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6459 1.8177 -2.8857 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0273 0.5482 -2.2660 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6837 0.4081 -2.2295 S 0 0 0 0 0 0 0 0 0 0 0 0
2.7436 0.9203 -0.9606 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7772 2.4448 -0.8103 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8172 0.1825 0.3373 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7090 -0.9849 0.1104 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9924 -1.1269 0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5076 -0.2568 1.3357 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7323 -2.3594 0.2819 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5879 -2.6930 -1.1953 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1563 -2.4999 -2.0122 S 0 0 0 0 0 0 0 0 0 0 0 0
7.1880 -3.0484 -3.7267 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0837 -2.1384 -4.5802 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3409 -2.8170 -4.6908 N 0 0 2 0 0 0 0 0 0 0 0 0
8.2018 -0.8199 -3.8794 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1000 -0.4054 -3.3913 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3357 -0.0502 -3.7182 N 0 0 0 0 0 0 0 0 0 0 0 0
10.3259 0.4180 -4.6558 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5315 1.9197 -4.3689 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9707 2.1133 -3.0657 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5789 -0.3145 -4.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7106 -1.0849 -5.7601 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6766 -0.3183 -3.8545 N 0 0 0 0 0 0 0 0 0 0 0 0
12.6414 -0.6195 -2.4234 C 0 0 2 0 0 0 0 0 0 0 0 0
12.7286 -2.0936 -2.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7347 -2.8441 -3.2178 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7991 -2.6436 -0.9261 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9026 -2.3587 0.2390 C 0 0 2 0 0 0 0 0 0 0 0 0
11.7793 -3.6913 0.8927 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0053 -3.7762 2.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7830 -4.4305 2.2458 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4229 -4.3604 3.5510 N 0 0 0 0 0 0 0 0 0 0 0 0
10.3575 -3.6995 4.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4259 -3.3873 5.6013 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5464 -2.6828 6.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5420 -2.3122 5.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4679 -2.6259 3.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3669 -3.3140 3.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6582 -1.7641 -0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3051 -2.4221 -1.3938 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8471 -0.7176 0.0733 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6937 -0.4966 0.8796 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0146 0.5361 1.9833 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4233 1.8065 1.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1514 0.1168 2.8475 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9197 -1.5926 1.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0726 -1.7776 2.6955 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0400 -2.4925 0.8092 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5956 -0.3242 0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9166 -1.1361 0.1952 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0387 -0.0653 2.2078 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7773 1.2531 2.7793 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5689 1.1839 4.2367 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2967 2.5414 4.8443 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1082 2.3550 6.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4697 3.4369 4.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1808 2.0188 1.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1508 1.8638 0.7023 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6902 2.6209 2.3474 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4401 2.6925 1.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8757 1.6225 0.5967 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6758 3.8911 0.4181 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3826 5.2046 0.9136 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7350 5.8862 1.2307 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6071 6.0051 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5014 7.2774 1.7992 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8269 7.8928 2.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6842 6.0804 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9978 7.0239 0.4674 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7174 5.9639 -1.4782 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0883 4.9931 -2.3590 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9599 5.7085 -3.1247 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4442 6.8433 -3.9577 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3976 6.4699 -5.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6236 6.3850 -4.7104 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9944 6.2233 -6.2876 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3809 3.9312 -1.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7668 4.4549 -0.5615 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3270 2.5670 -1.8490 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0090 1.3560 3.1143 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7092 0.1707 2.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5503 1.3007 3.9511 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.0204 1.8366 3.1381 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1344 0.7444 3.1333 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4954 -0.4591 2.7386 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8448 -1.5158 1.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3339 -1.5450 0.6901 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2885 1.2276 2.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6728 2.4194 2.7771 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0379 0.7265 1.3381 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.8199 0.5269 -0.0799 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5611 1.1184 -0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9616 1.1101 -0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7667 1.8265 -0.1091 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2576 0.9808 -2.1953 N 0 0 0 0 0 0 0 0 0 0 0 0
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-8.2752 -1.9900 -3.1145 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.6569 -2.2266 -3.8643 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8402 -3.1857 -5.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5961 -4.3106 5.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5035 -5.7370 4.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.3155 -5.0305 3.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.5694 2.9181 -1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9679 2.7591 0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.2202 -1.7095 -0.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0954 -3.1809 0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.6343 -2.0887 -5.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.7988 0.4486 -5.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.5336 -4.7728 3.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0010487 (Actagardine, unoxidised form)
RDKit 3D
252257 0 0 0 0 0 0 0 0999 V2000
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128251 1 0
128252 1 0
M END
3D SDF for NP0010487 (Actagardine, unoxidised form)
Mrv1652307012121333D
252257 0 0 0 0 999 V2000
-9.3857 -4.6122 4.9077 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9748 -4.2224 3.5104 C 0 0 2 0 0 0 0 0 0 0 0 0
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-8.5072 -5.4746 -0.9463 C 0 0 2 0 0 0 0 0 0 0 0 0
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8.6937 -0.4966 0.8796 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0146 0.5361 1.9833 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4233 1.8065 1.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1514 0.1168 2.8475 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9197 -1.5926 1.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5956 -0.3242 0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7773 1.2531 2.7793 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5689 1.1839 4.2367 C 0 0 2 0 0 0 0 0 0 0 0 0
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9.6625 -3.6725 6.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6292 -2.4226 7.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4033 -1.7665 5.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2309 -2.3469 3.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1214 0.2495 -0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9423 0.1080 0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0815 0.6993 2.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1190 2.7036 1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9913 1.8139 0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5421 1.8256 1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8025 -0.2244 3.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7815 1.0202 3.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8578 -0.5938 2.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4324 -3.5054 0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7731 -0.8901 2.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8261 1.7439 2.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5557 0.8686 4.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1207 0.3900 4.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6457 3.0002 4.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6070 1.3923 6.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6113 3.1486 6.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9604 2.2160 6.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3826 2.9428 4.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5086 3.8330 3.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3280 4.3328 5.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0115 3.8854 2.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1388 3.4410 2.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1174 3.9088 -0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8496 5.2296 1.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2675 5.3093 2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5722 5.4678 0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1795 5.5952 -0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9361 7.0787 -0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0393 7.9231 0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8499 7.1877 2.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7047 7.3347 1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9188 8.0482 3.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9188 8.9213 1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2788 6.6901 -2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7929 4.6443 -3.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4650 4.9634 -3.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2410 6.1212 -2.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5443 7.2712 -4.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8244 7.7030 -3.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2200 5.6357 -6.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8562 1.9081 -1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2141 1.3013 3.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6057 -0.3282 1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1658 -0.6497 2.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0135 0.4180 1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9183 2.3023 2.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4412 2.6921 3.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3910 0.7218 4.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4988 -0.5678 3.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0520 0.4026 1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7576 -0.5823 -0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0013 0.3488 -1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9106 1.5733 0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7934 1.9140 -1.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4153 1.9048 -2.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1477 -0.0138 -3.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6020 -2.9696 -3.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2538 -0.6310 -4.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3946 0.3397 -3.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2939 -1.2712 -4.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3972 -2.5947 -5.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9260 -3.5206 -5.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5595 -4.0087 -4.7605 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
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27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
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34 35 1 0 0 0 0
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36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
42 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
52 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
66 70 1 0 0 0 0
70 71 2 0 0 0 0
70 72 1 0 0 0 0
29 73 1 0 0 0 0
73 74 2 0 0 0 0
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75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
78 80 1 0 0 0 0
76 81 1 0 0 0 0
81 82 2 0 0 0 0
81 83 1 0 0 0 0
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84 85 1 0 0 0 0
85 86 2 0 0 0 0
85 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
89 91 1 0 0 0 0
91 92 1 0 0 0 0
88 93 1 0 0 0 0
93 94 2 0 0 0 0
93 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 2 0 0 0 0
99101 1 0 0 0 0
96102 1 0 0 0 0
102103 2 0 0 0 0
102104 1 0 0 0 0
84105 1 0 0 0 0
105106 1 0 0 0 0
105107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
111112 2 0 0 0 0
109113 1 0 0 0 0
113114 2 0 0 0 0
113115 1 0 0 0 0
115116 1 0 0 0 0
116117 1 0 0 0 0
116118 1 0 0 0 0
118119 2 0 0 0 0
118120 1 0 0 0 0
120121 1 0 0 0 0
121122 1 0 0 0 0
122123 2 0 0 0 0
122124 1 0 0 0 0
121125 1 0 0 0 0
125126 1 0 0 0 0
126127 1 0 0 0 0
127128 1 0 0 0 0
111 5 1 0 0 0 0
127 16 1 0 0 0 0
104 24 1 0 0 0 0
72 33 1 0 0 0 0
62 54 1 0 0 0 0
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1129 1 0 0 0 0
1130 1 0 0 0 0
1131 1 0 0 0 0
2132 1 0 0 0 0
2133 1 0 0 0 0
3134 1 1 0 0 0
4135 1 0 0 0 0
4136 1 0 0 0 0
4137 1 0 0 0 0
5138 1 6 0 0 0
6139 1 0 0 0 0
9140 1 1 0 0 0
10141 1 6 0 0 0
11142 1 0 0 0 0
11143 1 0 0 0 0
11144 1 0 0 0 0
12145 1 0 0 0 0
12146 1 0 0 0 0
12147 1 0 0 0 0
13148 1 0 0 0 0
16149 1 1 0 0 0
17150 1 0 0 0 0
20151 1 0 0 0 0
20152 1 0 0 0 0
21153 1 0 0 0 0
24154 1 6 0 0 0
25155 1 0 0 0 0
25156 1 0 0 0 0
27157 1 6 0 0 0
28158 1 0 0 0 0
28159 1 0 0 0 0
28160 1 0 0 0 0
29161 1 1 0 0 0
30162 1 0 0 0 0
33163 1 1 0 0 0
34164 1 0 0 0 0
34165 1 0 0 0 0
36166 1 0 0 0 0
36167 1 0 0 0 0
37168 1 6 0 0 0
38169 1 0 0 0 0
38170 1 0 0 0 0
41171 1 0 0 0 0
42172 1 6 0 0 0
43173 1 0 0 0 0
43174 1 0 0 0 0
44175 1 0 0 0 0
47176 1 0 0 0 0
48177 1 0 0 0 0
48178 1 0 0 0 0
51179 1 0 0 0 0
52180 1 1 0 0 0
53181 1 0 0 0 0
53182 1 0 0 0 0
55183 1 0 0 0 0
56184 1 0 0 0 0
58185 1 0 0 0 0
59186 1 0 0 0 0
60187 1 0 0 0 0
61188 1 0 0 0 0
65189 1 0 0 0 0
66190 1 6 0 0 0
67191 1 1 0 0 0
68192 1 0 0 0 0
68193 1 0 0 0 0
68194 1 0 0 0 0
69195 1 0 0 0 0
69196 1 0 0 0 0
69197 1 0 0 0 0
72198 1 0 0 0 0
75199 1 0 0 0 0
76200 1 1 0 0 0
77201 1 0 0 0 0
77202 1 0 0 0 0
78203 1 6 0 0 0
79204 1 0 0 0 0
79205 1 0 0 0 0
79206 1 0 0 0 0
80207 1 0 0 0 0
80208 1 0 0 0 0
80209 1 0 0 0 0
83210 1 0 0 0 0
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90217 1 0 0 0 0
91218 1 0 0 0 0
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92220 1 0 0 0 0
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92222 1 0 0 0 0
95223 1 0 0 0 0
96224 1 6 0 0 0
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98227 1 0 0 0 0
98228 1 0 0 0 0
101229 1 0 0 0 0
104230 1 0 0 0 0
105231 1 1 0 0 0
106232 1 0 0 0 0
106233 1 0 0 0 0
106234 1 0 0 0 0
108235 1 0 0 0 0
108236 1 0 0 0 0
109237 1 1 0 0 0
110238 1 0 0 0 0
115239 1 0 0 0 0
116240 1 1 0 0 0
117241 1 0 0 0 0
117242 1 0 0 0 0
117243 1 0 0 0 0
120244 1 0 0 0 0
121245 1 6 0 0 0
124246 1 0 0 0 0
125247 1 0 0 0 0
125248 1 0 0 0 0
127249 1 6 0 0 0
128250 1 0 0 0 0
128251 1 0 0 0 0
128252 1 0 0 0 0
M END
> <DATABASE_ID>
NP0010487
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]2([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([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([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])SC3([H])[H])C([H])([H])O[H])C([H])([H])C3=C([H])N([H])C4=C([H])C([H])=C([H])C([H])=C34)C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(SC([H])([H])[C@]([H])(N([H])C1=O)C(=O)N([H])C([H])([H])C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])([H])S[C@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])S[C@@]2([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([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])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C81H124N20O23S4/c1-15-37(9)60-76(118)88-47(21-22-57(105)106)69(111)91-52-31-126-41(13)63(101-73(115)51-30-125-29-45(82)66(108)90-50(28-102)67(109)84-26-55(103)87-49(71(113)96-58(35(5)6)74(116)92-51)24-43-25-83-46-20-18-17-19-44(43)46)78(120)89-48(23-34(3)4)70(112)100-64(80(122)99-60)42(14)127-32-53-72(114)86-39(11)65(107)94-54(81(123)124)33-128-40(12)62(95-56(104)27-85-68(52)110)79(121)97-59(36(7)8)75(117)98-61(38(10)16-2)77(119)93-53/h17-20,25,34-42,45,47-54,58-64,83,102H,15-16,21-24,26-33,82H2,1-14H3,(H,84,109)(H,85,110)(H,86,114)(H,87,103)(H,88,118)(H,89,120)(H,90,108)(H,91,111)(H,92,116)(H,93,119)(H,94,107)(H,95,104)(H,96,113)(H,97,121)(H,98,117)(H,99,122)(H,100,112)(H,101,115)(H,105,106)(H,123,124)/t37-,38+,39-,40-,41+,42+,45+,47+,48-,49-,50+,51-,52+,53+,54+,58-,59+,60-,61+,62+,63+,64-/m1/s1
> <INCHI_KEY>
BONKUOOMLCEDCZ-UHFFFAOYSA-N
> <FORMULA>
C81H124N20O23S4
> <MOLECULAR_WEIGHT>
1874.24
> <EXACT_MASS>
1872.803105029
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
252
> <JCHEM_AVERAGE_POLARIZABILITY>
191.40703403268225
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
23
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,4S,5S,8R,11R,12S,15R,21R,22R,25R,28R,33S,36S,41S,44R)-11-[(3S,6R,9R,15S,18R)-18-amino-15-(hydroxymethyl)-9-[(1H-indol-3-yl)methyl]-5,8,11,14,17-pentaoxo-6-(propan-2-yl)-1-thia-4,7,10,13,16-pentaazacyclononadecane-3-amido]-44-[(2R)-butan-2-yl]-33-[(2S)-butan-2-yl]-41-(2-carboxyethyl)-4,12,22,28-tetramethyl-8-(2-methylpropyl)-7,10,16,19,27,30,32,35,38,40,43,46-dodecaoxo-36-(propan-2-yl)-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecaazatricyclo[19.9.8.8^{5,15}]hexatetracontane-25-carboxylic acid
> <JCHEM_LOGP>
-8.140930027327324
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.835850173082861
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.156523162320372
> <JCHEM_PKA_STRONGEST_BASIC>
7.757897839468628
> <JCHEM_POLAR_SURFACE_AREA>
660.4399999999999
> <JCHEM_REFRACTIVITY>
466.3849000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,5S,8R,11R,12S,15R,21R,22R,25R,28R,33S,36S,41S,44R)-11-[(3S,6R,9R,15S,18R)-18-amino-15-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-6-isopropyl-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacyclononadecane-3-amido]-44-[(2R)-butan-2-yl]-33-[(2S)-butan-2-yl]-41-(2-carboxyethyl)-36-isopropyl-4,12,22,28-tetramethyl-8-(2-methylpropyl)-7,10,16,19,27,30,32,35,38,40,43,46-dodecaoxo-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecaazatricyclo[19.9.8.8^{5,15}]hexatetracontane-25-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0010487 (Actagardine, unoxidised form)
RDKit 3D
252257 0 0 0 0 0 0 0 0999 V2000
-9.3857 -4.6122 4.9077 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9748 -4.2224 3.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2245 -2.8813 3.5139 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1033 -1.8114 4.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7291 -2.6839 2.1213 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8473 -3.8557 1.8685 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0031 -4.7883 0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8043 -6.0193 1.1232 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3815 -4.5332 -0.5650 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5072 -5.4746 -0.9463 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7232 -5.2871 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1307 -6.9135 -0.9629 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2406 -4.8110 -1.4174 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8818 -4.1926 -2.6091 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7350 -4.9262 -3.6570 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6349 -2.7490 -2.8499 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3401 -2.6447 -3.4987 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2653 -1.8402 -3.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1309 -2.4142 -2.9701 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2152 -0.3706 -2.9700 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4250 0.2816 -3.9856 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6979 1.4776 -3.8855 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9277 2.4174 -4.7298 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6459 1.8177 -2.8857 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0273 0.5482 -2.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6837 0.4081 -2.2295 S 0 0 0 0 0 0 0 0 0 0 0 0
2.7436 0.9203 -0.9606 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7772 2.4448 -0.8103 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8172 0.1825 0.3373 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7090 -0.9849 0.1104 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9924 -1.1269 0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5076 -0.2568 1.3357 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7323 -2.3594 0.2819 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5879 -2.6930 -1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1563 -2.4999 -2.0122 S 0 0 0 0 0 0 0 0 0 0 0 0
7.1880 -3.0484 -3.7267 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0837 -2.1384 -4.5802 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3409 -2.8170 -4.6908 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2018 -0.8199 -3.8794 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1000 -0.4054 -3.3913 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3357 -0.0502 -3.7182 N 0 0 0 0 0 0 0 0 0 0 0 0
10.3259 0.4180 -4.6558 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5315 1.9197 -4.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9707 2.1133 -3.0657 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5789 -0.3145 -4.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7106 -1.0849 -5.7601 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6766 -0.3183 -3.8545 N 0 0 0 0 0 0 0 0 0 0 0 0
12.6414 -0.6195 -2.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7286 -2.0936 -2.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7347 -2.8441 -3.2178 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7991 -2.6436 -0.9261 N 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0010487 (Actagardine, unoxidised form)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 -9.386 -4.612 4.908 0.00 0.00 C+0 HETATM 2 C UNK 0 -8.975 -4.222 3.510 0.00 0.00 C+0 HETATM 3 C UNK 0 -8.225 -2.881 3.514 0.00 0.00 C+0 HETATM 4 C UNK 0 -9.103 -1.811 4.062 0.00 0.00 C+0 HETATM 5 C UNK 0 -7.729 -2.684 2.121 0.00 0.00 C+0 HETATM 6 N UNK 0 -6.847 -3.856 1.869 0.00 0.00 N+0 HETATM 7 C UNK 0 -7.003 -4.788 0.847 0.00 0.00 C+0 HETATM 8 O UNK 0 -6.804 -6.019 1.123 0.00 0.00 O+0 HETATM 9 C UNK 0 -7.381 -4.533 -0.565 0.00 0.00 C+0 HETATM 10 C UNK 0 -8.507 -5.475 -0.946 0.00 0.00 C+0 HETATM 11 C UNK 0 -9.723 -5.287 -0.083 0.00 0.00 C+0 HETATM 12 C UNK 0 -8.131 -6.914 -0.963 0.00 0.00 C+0 HETATM 13 N UNK 0 -6.241 -4.811 -1.417 0.00 0.00 N+0 HETATM 14 C UNK 0 -5.882 -4.193 -2.609 0.00 0.00 C+0 HETATM 15 O UNK 0 -5.735 -4.926 -3.657 0.00 0.00 O+0 HETATM 16 C UNK 0 -5.635 -2.749 -2.850 0.00 0.00 C+0 HETATM 17 N UNK 0 -4.340 -2.645 -3.499 0.00 0.00 N+0 HETATM 18 C UNK 0 -3.265 -1.840 -3.158 0.00 0.00 C+0 HETATM 19 O UNK 0 -2.131 -2.414 -2.970 0.00 0.00 O+0 HETATM 20 C UNK 0 -3.215 -0.371 -2.970 0.00 0.00 C+0 HETATM 21 N UNK 0 -2.425 0.282 -3.986 0.00 0.00 N+0 HETATM 22 C UNK 0 -1.698 1.478 -3.886 0.00 0.00 C+0 HETATM 23 O UNK 0 -1.928 2.417 -4.730 0.00 0.00 O+0 HETATM 24 C UNK 0 -0.646 1.818 -2.886 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.027 0.548 -2.266 0.00 0.00 C+0 HETATM 26 S UNK 0 1.684 0.408 -2.229 0.00 0.00 S+0 HETATM 27 C UNK 0 2.744 0.920 -0.961 0.00 0.00 C+0 HETATM 28 C UNK 0 2.777 2.445 -0.810 0.00 0.00 C+0 HETATM 29 C UNK 0 2.817 0.183 0.337 0.00 0.00 C+0 HETATM 30 N UNK 0 3.709 -0.985 0.110 0.00 0.00 N+0 HETATM 31 C UNK 0 4.992 -1.127 0.621 0.00 0.00 C+0 HETATM 32 O UNK 0 5.508 -0.257 1.336 0.00 0.00 O+0 HETATM 33 C UNK 0 5.732 -2.359 0.282 0.00 0.00 C+0 HETATM 34 C UNK 0 5.588 -2.693 -1.195 0.00 0.00 C+0 HETATM 35 S UNK 0 7.156 -2.500 -2.012 0.00 0.00 S+0 HETATM 36 C UNK 0 7.188 -3.048 -3.727 0.00 0.00 C+0 HETATM 37 C UNK 0 8.084 -2.138 -4.580 0.00 0.00 C+0 HETATM 38 N UNK 0 9.341 -2.817 -4.691 0.00 0.00 N+0 HETATM 39 C UNK 0 8.202 -0.820 -3.879 0.00 0.00 C+0 HETATM 40 O UNK 0 7.100 -0.405 -3.391 0.00 0.00 O+0 HETATM 41 N UNK 0 9.336 -0.050 -3.718 0.00 0.00 N+0 HETATM 42 C UNK 0 10.326 0.418 -4.656 0.00 0.00 C+0 HETATM 43 C UNK 0 10.531 1.920 -4.369 0.00 0.00 C+0 HETATM 44 O UNK 0 10.971 2.113 -3.066 0.00 0.00 O+0 HETATM 45 C UNK 0 11.579 -0.315 -4.729 0.00 0.00 C+0 HETATM 46 O UNK 0 11.711 -1.085 -5.760 0.00 0.00 O+0 HETATM 47 N UNK 0 12.677 -0.318 -3.854 0.00 0.00 N+0 HETATM 48 C UNK 0 12.641 -0.620 -2.423 0.00 0.00 C+0 HETATM 49 C UNK 0 12.729 -2.094 -2.182 0.00 0.00 C+0 HETATM 50 O UNK 0 12.735 -2.844 -3.218 0.00 0.00 O+0 HETATM 51 N UNK 0 12.799 -2.644 -0.926 0.00 0.00 N+0 HETATM 52 C UNK 0 11.903 -2.359 0.239 0.00 0.00 C+0 HETATM 53 C UNK 0 11.779 -3.691 0.893 0.00 0.00 C+0 HETATM 54 C UNK 0 11.005 -3.776 2.136 0.00 0.00 C+0 HETATM 55 C UNK 0 9.783 -4.431 2.246 0.00 0.00 C+0 HETATM 56 N UNK 0 9.423 -4.360 3.551 0.00 0.00 N+0 HETATM 57 C UNK 0 10.357 -3.700 4.245 0.00 0.00 C+0 HETATM 58 C UNK 0 10.426 -3.387 5.601 0.00 0.00 C+0 HETATM 59 C UNK 0 11.546 -2.683 6.032 0.00 0.00 C+0 HETATM 60 C UNK 0 12.542 -2.312 5.149 0.00 0.00 C+0 HETATM 61 C UNK 0 12.468 -2.626 3.797 0.00 0.00 C+0 HETATM 62 C UNK 0 11.367 -3.314 3.396 0.00 0.00 C+0 HETATM 63 C UNK 0 10.658 -1.764 -0.304 0.00 0.00 C+0 HETATM 64 O UNK 0 10.305 -2.422 -1.394 0.00 0.00 O+0 HETATM 65 N UNK 0 9.847 -0.718 0.073 0.00 0.00 N+0 HETATM 66 C UNK 0 8.694 -0.497 0.880 0.00 0.00 C+0 HETATM 67 C UNK 0 9.015 0.536 1.983 0.00 0.00 C+0 HETATM 68 C UNK 0 9.423 1.807 1.252 0.00 0.00 C+0 HETATM 69 C UNK 0 10.151 0.117 2.848 0.00 0.00 C+0 HETATM 70 C UNK 0 7.920 -1.593 1.409 0.00 0.00 C+0 HETATM 71 O UNK 0 8.073 -1.778 2.696 0.00 0.00 O+0 HETATM 72 N UNK 0 7.040 -2.493 0.809 0.00 0.00 N+0 HETATM 73 C UNK 0 1.596 -0.324 0.934 0.00 0.00 C+0 HETATM 74 O UNK 0 0.917 -1.136 0.195 0.00 0.00 O+0 HETATM 75 N UNK 0 1.039 -0.065 2.208 0.00 0.00 N+0 HETATM 76 C UNK 0 0.777 1.253 2.779 0.00 0.00 C+0 HETATM 77 C UNK 0 0.569 1.184 4.237 0.00 0.00 C+0 HETATM 78 C UNK 0 0.297 2.541 4.844 0.00 0.00 C+0 HETATM 79 C UNK 0 0.108 2.355 6.331 0.00 0.00 C+0 HETATM 80 C UNK 0 1.470 3.437 4.609 0.00 0.00 C+0 HETATM 81 C UNK 0 -0.181 2.019 1.969 0.00 0.00 C+0 HETATM 82 O UNK 0 0.151 1.864 0.702 0.00 0.00 O+0 HETATM 83 N UNK 0 -1.269 2.814 2.184 0.00 0.00 N+0 HETATM 84 C UNK 0 -2.690 2.621 2.347 0.00 0.00 C+0 HETATM 85 C UNK 0 -3.440 2.692 1.082 0.00 0.00 C+0 HETATM 86 O UNK 0 -3.876 1.623 0.597 0.00 0.00 O+0 HETATM 87 N UNK 0 -3.676 3.891 0.418 0.00 0.00 N+0 HETATM 88 C UNK 0 -3.383 5.205 0.914 0.00 0.00 C+0 HETATM 89 C UNK 0 -4.735 5.886 1.231 0.00 0.00 C+0 HETATM 90 C UNK 0 -5.607 6.005 0.026 0.00 0.00 C+0 HETATM 91 C UNK 0 -4.501 7.277 1.799 0.00 0.00 C+0 HETATM 92 C UNK 0 -5.827 7.893 2.103 0.00 0.00 C+0 HETATM 93 C UNK 0 -2.684 6.080 -0.098 0.00 0.00 C+0 HETATM 94 O UNK 0 -1.998 7.024 0.467 0.00 0.00 O+0 HETATM 95 N UNK 0 -2.717 5.964 -1.478 0.00 0.00 N+0 HETATM 96 C UNK 0 -2.088 4.993 -2.359 0.00 0.00 C+0 HETATM 97 C UNK 0 -0.960 5.708 -3.125 0.00 0.00 C+0 HETATM 98 C UNK 0 -1.444 6.843 -3.958 0.00 0.00 C+0 HETATM 99 C UNK 0 -2.398 6.470 -5.019 0.00 0.00 C+0 HETATM 100 O UNK 0 -3.624 6.385 -4.710 0.00 0.00 O+0 HETATM 101 O UNK 0 -1.994 6.223 -6.288 0.00 0.00 O+0 HETATM 102 C UNK 0 -1.381 3.931 -1.590 0.00 0.00 C+0 HETATM 103 O UNK 0 -0.767 4.455 -0.562 0.00 0.00 O+0 HETATM 104 N UNK 0 -1.327 2.567 -1.849 0.00 0.00 N+0 HETATM 105 C UNK 0 -3.009 1.356 3.114 0.00 0.00 C+0 HETATM 106 C UNK 0 -2.709 0.171 2.227 0.00 0.00 C+0 HETATM 107 S UNK 0 -4.550 1.301 3.951 0.00 0.00 S+0 HETATM 108 C UNK 0 -6.020 1.837 3.138 0.00 0.00 C+0 HETATM 109 C UNK 0 -7.134 0.744 3.133 0.00 0.00 C+0 HETATM 110 N UNK 0 -6.495 -0.459 2.739 0.00 0.00 N+0 HETATM 111 C UNK 0 -6.845 -1.516 1.900 0.00 0.00 C+0 HETATM 112 O UNK 0 -6.334 -1.545 0.690 0.00 0.00 O+0 HETATM 113 C UNK 0 -8.289 1.228 2.364 0.00 0.00 C+0 HETATM 114 O UNK 0 -8.673 2.419 2.777 0.00 0.00 O+0 HETATM 115 N UNK 0 -9.038 0.727 1.338 0.00 0.00 N+0 HETATM 116 C UNK 0 -8.820 0.527 -0.080 0.00 0.00 C+0 HETATM 117 C UNK 0 -7.561 1.118 -0.625 0.00 0.00 C+0 HETATM 118 C UNK 0 -9.962 1.110 -0.836 0.00 0.00 C+0 HETATM 119 O UNK 0 -10.767 1.827 -0.109 0.00 0.00 O+0 HETATM 120 N UNK 0 -10.258 0.981 -2.195 0.00 0.00 N+0 HETATM 121 C UNK 0 -10.382 -0.227 -2.959 0.00 0.00 C+0 HETATM 122 C UNK 0 -10.948 -1.367 -2.214 0.00 0.00 C+0 HETATM 123 O UNK 0 -11.278 -1.147 -1.007 0.00 0.00 O+0 HETATM 124 O UNK 0 -11.141 -2.620 -2.721 0.00 0.00 O+0 HETATM 125 C UNK 0 -9.101 -0.511 -3.676 0.00 0.00 C+0 HETATM 126 S UNK 0 -8.275 -1.990 -3.115 0.00 0.00 S+0 HETATM 127 C UNK 0 -6.657 -2.227 -3.864 0.00 0.00 C+0 HETATM 128 C UNK 0 -6.840 -3.186 -5.011 0.00 0.00 C+0 HETATM 129 H UNK 0 -8.596 -4.311 5.617 0.00 0.00 H+0 HETATM 130 H UNK 0 -9.504 -5.737 4.903 0.00 0.00 H+0 HETATM 131 H UNK 0 -10.378 -4.207 5.123 0.00 0.00 H+0 HETATM 132 H UNK 0 -9.824 -4.166 2.821 0.00 0.00 H+0 HETATM 133 H UNK 0 -8.316 -5.030 3.139 0.00 0.00 H+0 HETATM 134 H UNK 0 -7.345 -3.026 4.197 0.00 0.00 H+0 HETATM 135 H UNK 0 -8.528 -1.226 4.809 0.00 0.00 H+0 HETATM 136 H UNK 0 -9.539 -1.141 3.329 0.00 0.00 H+0 HETATM 137 H UNK 0 -9.905 -2.331 4.670 0.00 0.00 H+0 HETATM 138 H UNK 0 -8.589 -2.706 1.426 0.00 0.00 H+0 HETATM 139 H UNK 0 -6.054 -3.893 2.583 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.711 -3.488 -0.630 0.00 0.00 H+0 HETATM 141 H UNK 0 -8.810 -5.182 -1.991 0.00 0.00 H+0 HETATM 142 H UNK 0 -10.533 -5.941 -0.515 0.00 0.00 H+0 HETATM 143 H UNK 0 -9.507 -5.717 0.912 0.00 0.00 H+0 HETATM 144 H UNK 0 -10.072 -4.233 -0.043 0.00 0.00 H+0 HETATM 145 H UNK 0 -8.849 -7.424 -1.674 0.00 0.00 H+0 HETATM 146 H UNK 0 -8.254 -7.452 -0.012 0.00 0.00 H+0 HETATM 147 H UNK 0 -7.132 -7.107 -1.450 0.00 0.00 H+0 HETATM 148 H UNK 0 -5.625 -5.608 -1.046 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.692 -2.140 -1.924 0.00 0.00 H+0 HETATM 150 H UNK 0 -4.239 -3.291 -4.340 0.00 0.00 H+0 HETATM 151 H UNK 0 -4.258 0.006 -3.086 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.910 -0.104 -1.933 0.00 0.00 H+0 HETATM 153 H UNK 0 -2.404 -0.220 -4.928 0.00 0.00 H+0 HETATM 154 H UNK 0 0.190 2.338 -3.363 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.415 -0.268 -2.974 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.646 0.363 -1.371 0.00 0.00 H+0 HETATM 157 H UNK 0 3.818 0.756 -1.398 0.00 0.00 H+0 HETATM 158 H UNK 0 1.822 2.878 -1.208 0.00 0.00 H+0 HETATM 159 H UNK 0 3.569 2.918 -1.424 0.00 0.00 H+0 HETATM 160 H UNK 0 2.968 2.759 0.231 0.00 0.00 H+0 HETATM 161 H UNK 0 3.401 0.839 1.033 0.00 0.00 H+0 HETATM 162 H UNK 0 3.220 -1.710 -0.502 0.00 0.00 H+0 HETATM 163 H UNK 0 5.095 -3.181 0.783 0.00 0.00 H+0 HETATM 164 H UNK 0 5.265 -3.754 -1.341 0.00 0.00 H+0 HETATM 165 H UNK 0 4.772 -2.094 -1.667 0.00 0.00 H+0 HETATM 166 H UNK 0 7.572 -4.099 -3.725 0.00 0.00 H+0 HETATM 167 H UNK 0 6.176 -3.016 -4.154 0.00 0.00 H+0 HETATM 168 H UNK 0 7.634 -2.089 -5.565 0.00 0.00 H+0 HETATM 169 H UNK 0 9.509 -3.255 -5.614 0.00 0.00 H+0 HETATM 170 H UNK 0 9.600 -3.389 -3.881 0.00 0.00 H+0 HETATM 171 H UNK 0 9.559 0.286 -2.721 0.00 0.00 H+0 HETATM 172 H UNK 0 9.799 0.449 -5.667 0.00 0.00 H+0 HETATM 173 H UNK 0 11.186 2.386 -5.121 0.00 0.00 H+0 HETATM 174 H UNK 0 9.556 2.452 -4.432 0.00 0.00 H+0 HETATM 175 H UNK 0 10.283 2.384 -2.430 0.00 0.00 H+0 HETATM 176 H UNK 0 13.655 -0.088 -4.239 0.00 0.00 H+0 HETATM 177 H UNK 0 11.807 -0.159 -1.892 0.00 0.00 H+0 HETATM 178 H UNK 0 13.557 -0.180 -1.959 0.00 0.00 H+0 HETATM 179 H UNK 0 13.552 -3.366 -0.707 0.00 0.00 H+0 HETATM 180 H UNK 0 12.507 -1.720 0.883 0.00 0.00 H+0 HETATM 181 H UNK 0 11.375 -4.435 0.123 0.00 0.00 H+0 HETATM 182 H UNK 0 12.787 -4.142 1.128 0.00 0.00 H+0 HETATM 183 H UNK 0 9.212 -4.914 1.450 0.00 0.00 H+0 HETATM 184 H UNK 0 8.534 -4.773 3.953 0.00 0.00 H+0 HETATM 185 H UNK 0 9.662 -3.672 6.307 0.00 0.00 H+0 HETATM 186 H UNK 0 11.629 -2.423 7.099 0.00 0.00 H+0 HETATM 187 H UNK 0 13.403 -1.767 5.519 0.00 0.00 H+0 HETATM 188 H UNK 0 13.231 -2.347 3.090 0.00 0.00 H+0 HETATM 189 H UNK 0 10.121 0.250 -0.416 0.00 0.00 H+0 HETATM 190 H UNK 0 7.942 0.108 0.234 0.00 0.00 H+0 HETATM 191 H UNK 0 8.082 0.699 2.553 0.00 0.00 H+0 HETATM 192 H UNK 0 9.119 2.704 1.862 0.00 0.00 H+0 HETATM 193 H UNK 0 8.991 1.814 0.243 0.00 0.00 H+0 HETATM 194 H UNK 0 10.542 1.826 1.184 0.00 0.00 H+0 HETATM 195 H UNK 0 9.803 -0.224 3.865 0.00 0.00 H+0 HETATM 196 H UNK 0 10.781 1.020 3.101 0.00 0.00 H+0 HETATM 197 H UNK 0 10.858 -0.594 2.381 0.00 0.00 H+0 HETATM 198 H UNK 0 7.432 -3.505 0.744 0.00 0.00 H+0 HETATM 199 H UNK 0 0.773 -0.890 2.828 0.00 0.00 H+0 HETATM 200 H UNK 0 1.826 1.744 2.675 0.00 0.00 H+0 HETATM 201 H UNK 0 1.556 0.869 4.697 0.00 0.00 H+0 HETATM 202 H UNK 0 -0.121 0.390 4.588 0.00 0.00 H+0 HETATM 203 H UNK 0 -0.646 3.000 4.475 0.00 0.00 H+0 HETATM 204 H UNK 0 0.607 1.392 6.647 0.00 0.00 H+0 HETATM 205 H UNK 0 0.611 3.149 6.922 0.00 0.00 H+0 HETATM 206 H UNK 0 -0.960 2.216 6.604 0.00 0.00 H+0 HETATM 207 H UNK 0 2.383 2.943 4.947 0.00 0.00 H+0 HETATM 208 H UNK 0 1.509 3.833 3.570 0.00 0.00 H+0 HETATM 209 H UNK 0 1.328 4.333 5.272 0.00 0.00 H+0 HETATM 210 H UNK 0 -1.012 3.885 2.223 0.00 0.00 H+0 HETATM 211 H UNK 0 -3.139 3.441 2.981 0.00 0.00 H+0 HETATM 212 H UNK 0 -4.117 3.909 -0.570 0.00 0.00 H+0 HETATM 213 H UNK 0 -2.850 5.230 1.874 0.00 0.00 H+0 HETATM 214 H UNK 0 -5.268 5.309 2.014 0.00 0.00 H+0 HETATM 215 H UNK 0 -6.572 5.468 0.194 0.00 0.00 H+0 HETATM 216 H UNK 0 -5.180 5.595 -0.912 0.00 0.00 H+0 HETATM 217 H UNK 0 -5.936 7.079 -0.135 0.00 0.00 H+0 HETATM 218 H UNK 0 -4.039 7.923 0.992 0.00 0.00 H+0 HETATM 219 H UNK 0 -3.850 7.188 2.678 0.00 0.00 H+0 HETATM 220 H UNK 0 -6.705 7.335 1.734 0.00 0.00 H+0 HETATM 221 H UNK 0 -5.919 8.048 3.220 0.00 0.00 H+0 HETATM 222 H UNK 0 -5.919 8.921 1.683 0.00 0.00 H+0 HETATM 223 H UNK 0 -3.279 6.690 -2.030 0.00 0.00 H+0 HETATM 224 H UNK 0 -2.793 4.644 -3.103 0.00 0.00 H+0 HETATM 225 H UNK 0 -0.465 4.963 -3.785 0.00 0.00 H+0 HETATM 226 H UNK 0 -0.241 6.121 -2.383 0.00 0.00 H+0 HETATM 227 H UNK 0 -0.544 7.271 -4.468 0.00 0.00 H+0 HETATM 228 H UNK 0 -1.824 7.703 -3.342 0.00 0.00 H+0 HETATM 229 H UNK 0 -1.220 5.636 -6.562 0.00 0.00 H+0 HETATM 230 H UNK 0 -1.856 1.908 -1.177 0.00 0.00 H+0 HETATM 231 H UNK 0 -2.214 1.301 3.917 0.00 0.00 H+0 HETATM 232 H UNK 0 -3.606 -0.328 1.817 0.00 0.00 H+0 HETATM 233 H UNK 0 -2.166 -0.650 2.787 0.00 0.00 H+0 HETATM 234 H UNK 0 -2.014 0.418 1.398 0.00 0.00 H+0 HETATM 235 H UNK 0 -5.918 2.302 2.147 0.00 0.00 H+0 HETATM 236 H UNK 0 -6.441 2.692 3.769 0.00 0.00 H+0 HETATM 237 H UNK 0 -7.391 0.722 4.254 0.00 0.00 H+0 HETATM 238 H UNK 0 -5.499 -0.568 3.198 0.00 0.00 H+0 HETATM 239 H UNK 0 -10.052 0.403 1.589 0.00 0.00 H+0 HETATM 240 H UNK 0 -8.758 -0.582 -0.215 0.00 0.00 H+0 HETATM 241 H UNK 0 -7.001 0.349 -1.239 0.00 0.00 H+0 HETATM 242 H UNK 0 -6.911 1.573 0.131 0.00 0.00 H+0 HETATM 243 H UNK 0 -7.793 1.914 -1.363 0.00 0.00 H+0 HETATM 244 H UNK 0 -10.415 1.905 -2.720 0.00 0.00 H+0 HETATM 245 H UNK 0 -11.148 -0.014 -3.773 0.00 0.00 H+0 HETATM 246 H UNK 0 -10.602 -2.970 -3.516 0.00 0.00 H+0 HETATM 247 H UNK 0 -9.254 -0.631 -4.789 0.00 0.00 H+0 HETATM 248 H UNK 0 -8.395 0.340 -3.590 0.00 0.00 H+0 HETATM 249 H UNK 0 -6.294 -1.271 -4.309 0.00 0.00 H+0 HETATM 250 H UNK 0 -7.397 -2.595 -5.799 0.00 0.00 H+0 HETATM 251 H UNK 0 -5.926 -3.521 -5.493 0.00 0.00 H+0 HETATM 252 H UNK 0 -7.559 -4.009 -4.761 0.00 0.00 H+0 CONECT 1 2 129 130 131 CONECT 2 1 3 132 133 CONECT 3 2 4 5 134 CONECT 4 3 135 136 137 CONECT 5 3 6 111 138 CONECT 6 5 7 139 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 13 140 CONECT 10 9 11 12 141 CONECT 11 10 142 143 144 CONECT 12 10 145 146 147 CONECT 13 9 14 148 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 127 149 CONECT 17 16 18 150 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 151 152 CONECT 21 20 22 153 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 104 154 CONECT 25 24 26 155 156 CONECT 26 25 27 CONECT 27 26 28 29 157 CONECT 28 27 158 159 160 CONECT 29 27 30 73 161 CONECT 30 29 31 162 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 72 163 CONECT 34 33 35 164 165 CONECT 35 34 36 CONECT 36 35 37 166 167 CONECT 37 36 38 39 168 CONECT 38 37 169 170 CONECT 39 37 40 41 CONECT 40 39 CONECT 41 39 42 171 CONECT 42 41 43 45 172 CONECT 43 42 44 173 174 CONECT 44 43 175 CONECT 45 42 46 47 CONECT 46 45 CONECT 47 45 48 176 CONECT 48 47 49 177 178 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 179 CONECT 52 51 53 63 180 CONECT 53 52 54 181 182 CONECT 54 53 55 62 CONECT 55 54 56 183 CONECT 56 55 57 184 CONECT 57 56 58 62 CONECT 58 57 59 185 CONECT 59 58 60 186 CONECT 60 59 61 187 CONECT 61 60 62 188 CONECT 62 61 54 57 CONECT 63 52 64 65 CONECT 64 63 CONECT 65 63 66 189 CONECT 66 65 67 70 190 CONECT 67 66 68 69 191 CONECT 68 67 192 193 194 CONECT 69 67 195 196 197 CONECT 70 66 71 72 CONECT 71 70 CONECT 72 70 33 198 CONECT 73 29 74 75 CONECT 74 73 CONECT 75 73 76 199 CONECT 76 75 77 81 200 CONECT 77 76 78 201 202 CONECT 78 77 79 80 203 CONECT 79 78 204 205 206 CONECT 80 78 207 208 209 CONECT 81 76 82 83 CONECT 82 81 CONECT 83 81 84 210 CONECT 84 83 85 105 211 CONECT 85 84 86 87 CONECT 86 85 CONECT 87 85 88 212 CONECT 88 87 89 93 213 CONECT 89 88 90 91 214 CONECT 90 89 215 216 217 CONECT 91 89 92 218 219 CONECT 92 91 220 221 222 CONECT 93 88 94 95 CONECT 94 93 CONECT 95 93 96 223 CONECT 96 95 97 102 224 CONECT 97 96 98 225 226 CONECT 98 97 99 227 228 CONECT 99 98 100 101 CONECT 100 99 CONECT 101 99 229 CONECT 102 96 103 104 CONECT 103 102 CONECT 104 102 24 230 CONECT 105 84 106 107 231 CONECT 106 105 232 233 234 CONECT 107 105 108 CONECT 108 107 109 235 236 CONECT 109 108 110 113 237 CONECT 110 109 111 238 CONECT 111 110 112 5 CONECT 112 111 CONECT 113 109 114 115 CONECT 114 113 CONECT 115 113 116 239 CONECT 116 115 117 118 240 CONECT 117 116 241 242 243 CONECT 118 116 119 120 CONECT 119 118 CONECT 120 118 121 244 CONECT 121 120 122 125 245 CONECT 122 121 123 124 CONECT 123 122 CONECT 124 122 246 CONECT 125 121 126 247 248 CONECT 126 125 127 CONECT 127 126 128 16 249 CONECT 128 127 250 251 252 CONECT 129 1 CONECT 130 1 CONECT 131 1 CONECT 132 2 CONECT 133 2 CONECT 134 3 CONECT 135 4 CONECT 136 4 CONECT 137 4 CONECT 138 5 CONECT 139 6 CONECT 140 9 CONECT 141 10 CONECT 142 11 CONECT 143 11 CONECT 144 11 CONECT 145 12 CONECT 146 12 CONECT 147 12 CONECT 148 13 CONECT 149 16 CONECT 150 17 CONECT 151 20 CONECT 152 20 CONECT 153 21 CONECT 154 24 CONECT 155 25 CONECT 156 25 CONECT 157 27 CONECT 158 28 CONECT 159 28 CONECT 160 28 CONECT 161 29 CONECT 162 30 CONECT 163 33 CONECT 164 34 CONECT 165 34 CONECT 166 36 CONECT 167 36 CONECT 168 37 CONECT 169 38 CONECT 170 38 CONECT 171 41 CONECT 172 42 CONECT 173 43 CONECT 174 43 CONECT 175 44 CONECT 176 47 CONECT 177 48 CONECT 178 48 CONECT 179 51 CONECT 180 52 CONECT 181 53 CONECT 182 53 CONECT 183 55 CONECT 184 56 CONECT 185 58 CONECT 186 59 CONECT 187 60 CONECT 188 61 CONECT 189 65 CONECT 190 66 CONECT 191 67 CONECT 192 68 CONECT 193 68 CONECT 194 68 CONECT 195 69 CONECT 196 69 CONECT 197 69 CONECT 198 72 CONECT 199 75 CONECT 200 76 CONECT 201 77 CONECT 202 77 CONECT 203 78 CONECT 204 79 CONECT 205 79 CONECT 206 79 CONECT 207 80 CONECT 208 80 CONECT 209 80 CONECT 210 83 CONECT 211 84 CONECT 212 87 CONECT 213 88 CONECT 214 89 CONECT 215 90 CONECT 216 90 CONECT 217 90 CONECT 218 91 CONECT 219 91 CONECT 220 92 CONECT 221 92 CONECT 222 92 CONECT 223 95 CONECT 224 96 CONECT 225 97 CONECT 226 97 CONECT 227 98 CONECT 228 98 CONECT 229 101 CONECT 230 104 CONECT 231 105 CONECT 232 106 CONECT 233 106 CONECT 234 106 CONECT 235 108 CONECT 236 108 CONECT 237 109 CONECT 238 110 CONECT 239 115 CONECT 240 116 CONECT 241 117 CONECT 242 117 CONECT 243 117 CONECT 244 120 CONECT 245 121 CONECT 246 124 CONECT 247 125 CONECT 248 125 CONECT 249 127 CONECT 250 128 CONECT 251 128 CONECT 252 128 MASTER 0 0 0 0 0 0 0 0 252 0 514 0 END SMILES for NP0010487 (Actagardine, unoxidised form)[H]OC(=O)C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]2([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([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([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])SC3([H])[H])C([H])([H])O[H])C([H])([H])C3=C([H])N([H])C4=C([H])C([H])=C([H])C([H])=C34)C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(SC([H])([H])[C@]([H])(N([H])C1=O)C(=O)N([H])C([H])([H])C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])([H])S[C@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])S[C@@]2([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([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])C([H])([H])[H] INCHI for NP0010487 (Actagardine, unoxidised form)InChI=1S/C81H124N20O23S4/c1-15-37(9)60-76(118)88-47(21-22-57(105)106)69(111)91-52-31-126-41(13)63(101-73(115)51-30-125-29-45(82)66(108)90-50(28-102)67(109)84-26-55(103)87-49(71(113)96-58(35(5)6)74(116)92-51)24-43-25-83-46-20-18-17-19-44(43)46)78(120)89-48(23-34(3)4)70(112)100-64(80(122)99-60)42(14)127-32-53-72(114)86-39(11)65(107)94-54(81(123)124)33-128-40(12)62(95-56(104)27-85-68(52)110)79(121)97-59(36(7)8)75(117)98-61(38(10)16-2)77(119)93-53/h17-20,25,34-42,45,47-54,58-64,83,102H,15-16,21-24,26-33,82H2,1-14H3,(H,84,109)(H,85,110)(H,86,114)(H,87,103)(H,88,118)(H,89,120)(H,90,108)(H,91,111)(H,92,116)(H,93,119)(H,94,107)(H,95,104)(H,96,113)(H,97,121)(H,98,117)(H,99,122)(H,100,112)(H,101,115)(H,105,106)(H,123,124)/t37-,38+,39-,40-,41+,42+,45+,47+,48-,49-,50+,51-,52+,53+,54+,58-,59+,60-,61+,62+,63+,64-/m1/s1 3D Structure for NP0010487 (Actagardine, unoxidised form) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C81H124N20O23S4 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1874.2400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1872.80311 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,4S,5S,8R,11R,12S,15R,21R,22R,25R,28R,33S,36S,41S,44R)-11-[(3S,6R,9R,15S,18R)-18-amino-15-(hydroxymethyl)-9-[(1H-indol-3-yl)methyl]-5,8,11,14,17-pentaoxo-6-(propan-2-yl)-1-thia-4,7,10,13,16-pentaazacyclononadecane-3-amido]-44-[(2R)-butan-2-yl]-33-[(2S)-butan-2-yl]-41-(2-carboxyethyl)-4,12,22,28-tetramethyl-8-(2-methylpropyl)-7,10,16,19,27,30,32,35,38,40,43,46-dodecaoxo-36-(propan-2-yl)-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecaazatricyclo[19.9.8.8^{5,15}]hexatetracontane-25-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,4S,5S,8R,11R,12S,15R,21R,22R,25R,28R,33S,36S,41S,44R)-11-[(3S,6R,9R,15S,18R)-18-amino-15-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-6-isopropyl-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacyclononadecane-3-amido]-44-[(2R)-butan-2-yl]-33-[(2S)-butan-2-yl]-41-(2-carboxyethyl)-36-isopropyl-4,12,22,28-tetramethyl-8-(2-methylpropyl)-7,10,16,19,27,30,32,35,38,40,43,46-dodecaoxo-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecaazatricyclo[19.9.8.8^{5,15}]hexatetracontane-25-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)C1NC(=O)C(NC(=O)C2NC(=O)CNC(=O)C3CSC(C)C(NC(=O)C4CSCC(N)C(=O)NC(CO)C(=O)NCC(=O)NC(CC5=CNC6=C5C=CC=C6)C(=O)NC(C(C)C)C(=O)N4)C(=O)NC(CC(C)C)C(=O)NC(C(C)SCC(NC1=O)C(=O)NC(C)C(=O)NC(CSC2C)C(O)=O)C(=O)NC(C(C)CC)C(=O)NC(CCC(O)=O)C(=O)N3)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C81H124N20O23S4/c1-15-37(9)60-76(118)88-47(21-22-57(105)106)69(111)91-52-31-126-41(13)63(101-73(115)51-30-125-29-45(82)66(108)90-50(28-102)67(109)84-26-55(103)87-49(71(113)96-58(35(5)6)74(116)92-51)24-43-25-83-46-20-18-17-19-44(43)46)78(120)89-48(23-34(3)4)70(112)100-64(80(122)99-60)42(14)127-32-53-72(114)86-39(11)65(107)94-54(81(123)124)33-128-40(12)62(95-56(104)27-85-68(52)110)79(121)97-59(36(7)8)75(117)98-61(38(10)16-2)77(119)93-53/h17-20,25,34-42,45,47-54,58-64,83,102H,15-16,21-24,26-33,82H2,1-14H3,(H,84,109)(H,85,110)(H,86,114)(H,87,103)(H,88,118)(H,89,120)(H,90,108)(H,91,111)(H,92,116)(H,93,119)(H,94,107)(H,95,104)(H,96,113)(H,97,121)(H,98,117)(H,99,122)(H,100,112)(H,101,115)(H,105,106)(H,123,124) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BONKUOOMLCEDCZ-UHFFFAOYSA-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 | NPA013575 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444257 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139586851 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
