Showing NP-Card for Siamycin II (NP0022503)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:40:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:39:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022503 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Siamycin II | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Siamycin II is found in Streptomyces and Streptomyces sp. AA6532. It was first documented in 1995 (PMID: 7797448). Based on a literature review very few articles have been published on (2S)-2-{[(2S)-2-({[(1S,4S,7S,13R,19S,22S,25S,28R,31R,36R,39S,45S,51S,54R,60S)-4-benzyl-45-[(2R)-butan-2-yl]-25-[(2S)-butan-2-yl]-2,5,8,11,14,17,20,23,26,29,38,41,44,47,50,53,56,59,62-nonadecahydroxy-60-[(C-hydroxycarbonimidoyl)methyl]-39-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-7,22-dimethyl-51-(2-methylpropyl)-28-(propan-2-yl)-33,34,64,65-tetrathia-3,6,9,12,15,18,21,24,27,30,37,40,43,46,49,52,55,58,61-nonadecaazatricyclo[34.21.5.4¹³,⁵⁴]Hexahexaconta-2,5,8,11,14,17,20,23,26,29,37,40,43,46,49,52,55,58,61-nonadecaen-31-yl](hydroxy)methylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-3-(1H-indol-3-yl)propanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022503 (Siamycin II)
Mrv1652307042108083D
284291 0 0 0 0 999 V2000
6.7332 5.4868 -7.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7312 5.6845 -5.6645 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5015 5.0212 -5.0604 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2345 5.6181 -5.6251 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5534 5.1131 -3.5322 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5860 6.5215 -3.1347 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6963 7.0986 -2.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2108 7.8458 -1.2961 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2215 6.8936 -2.2027 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5273 7.8300 -3.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6436 6.8117 -0.8874 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3831 7.2241 -0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6385 6.3534 0.1243 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7816 8.5738 -0.5854 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6893 9.6473 -0.0235 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0553 10.9790 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2564 11.7577 -1.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6808 12.9984 -1.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1380 13.5258 -0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3481 12.7558 0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2356 11.5152 0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4662 8.6496 0.1916 N 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3486 -5.8556 5.0675 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.3249 -4.8666 1.0048 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6602 -4.3850 1.5985 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1209 -2.7543 1.0160 S 0 0 0 0 0 0 0 0 0 0 0 0
4.2000 -2.4130 1.0012 S 0 0 0 0 0 0 0 0 0 0 0 0
4.8086 -2.1061 -0.6743 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7283 -0.8718 -0.7239 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1102 -1.3894 -0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0218 -1.2697 -1.3330 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4808 -2.0220 0.7655 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8731 -2.4959 0.9375 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4679 -1.7882 2.0936 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8622 -2.1799 2.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2020 -3.1246 3.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5234 -3.4845 3.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5495 -2.8918 2.7570 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1806 -1.9408 1.8332 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8742 -1.5792 1.6205 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9084 -3.9590 1.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9588 -4.5829 1.5973 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9851 -4.6894 0.5177 N 0 0 0 0 0 0 0 0 0 0 0 0
10.2166 -6.0908 0.4879 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5862 -6.9731 1.5021 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9960 -6.7591 2.9016 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3594 -6.1900 3.9716 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1515 -6.2427 5.0671 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3127 -6.8391 4.7547 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4248 -7.1336 5.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4759 -7.7764 4.9141 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4180 -8.1130 3.5829 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2974 -7.8089 2.8349 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2456 -7.1715 3.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0233 -6.6443 -0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6967 -5.8578 -1.8155 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2047 -7.9999 -1.1020 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6496 -0.2321 -2.0017 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3145 0.8839 -2.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0121 0.7076 -3.5776 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3534 2.2596 -1.9707 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1969 2.2895 -0.7036 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6086 1.8592 -0.9624 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2403 3.7002 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0902 3.1401 -2.8971 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8353 4.4941 -3.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8271 5.2932 -2.9920 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6116 -5.2655 -0.3852 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4795 -6.5499 -0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4940 -7.0368 -1.5144 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7141 -7.4352 -0.8497 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6910 -8.2918 -2.0857 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.3391 -6.7442 -5.5206 C 0 0 2 0 0 0 0 0 0 0 0 0
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6.7276 6.7770 -5.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6618 5.1855 -5.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5351 3.9579 -5.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5041 7.5495 -3.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.7075 9.6072 -0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
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148283 1 0 0 0 0
151284 1 0 0 0 0
M END
3D MOL for NP0022503 (Siamycin II)
RDKit 3D
284291 0 0 0 0 0 0 0 0999 V2000
6.7332 5.4868 -7.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7312 5.6845 -5.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5015 5.0212 -5.0604 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2345 5.6181 -5.6251 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5534 5.1131 -3.5322 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5860 6.5215 -3.1347 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6963 7.0986 -2.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2108 7.8458 -1.2961 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2215 6.8936 -2.2027 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5273 7.8300 -3.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6436 6.8117 -0.8874 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3831 7.2241 -0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7816 8.5738 -0.5854 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6893 9.6473 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0553 10.9790 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2564 11.7577 -1.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6808 12.9984 -1.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1380 13.5258 -0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4662 8.6496 0.1916 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.3249 -4.8666 1.0048 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6602 -4.3850 1.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1209 -2.7543 1.0160 S 0 0 0 0 0 0 0 0 0 0 0 0
4.2000 -2.4130 1.0012 S 0 0 0 0 0 0 0 0 0 0 0 0
4.8086 -2.1061 -0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7283 -0.8718 -0.7239 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1102 -1.3894 -0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0218 -1.2697 -1.3330 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4808 -2.0220 0.7655 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8731 -2.4959 0.9375 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4679 -1.7882 2.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8622 -2.1799 2.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2020 -3.1246 3.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5234 -3.4845 3.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.8742 -1.5792 1.6205 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9084 -3.9590 1.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.2166 -6.0908 0.4879 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5862 -6.9731 1.5021 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9960 -6.7591 2.9016 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3594 -6.1900 3.9716 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.0233 -6.6443 -0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.6496 -0.2321 -2.0017 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3145 0.8839 -2.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0121 0.7076 -3.5776 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3534 2.2596 -1.9707 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1969 2.2895 -0.7036 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6086 1.8592 -0.9624 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2403 3.7002 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.8353 4.4941 -3.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8271 5.2932 -2.9920 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6116 -5.2655 -0.3852 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4795 -6.5499 -0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4940 -7.0368 -1.5144 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.0061 5.1847 -6.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7032 4.6041 -3.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3181 7.1518 -3.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0875 5.8561 -2.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0694 7.8359 -4.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5767 8.8722 -2.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5041 7.5495 -3.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2861 6.3688 -0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5196 8.8210 -1.6316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7075 9.6072 -0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8508 9.5106 1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8861 11.3973 -2.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8536 13.5918 -2.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1993 15.5860 -0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9899 13.1595 1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0291 10.9682 1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3627 8.6675 1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3306 8.3088 -2.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9099 6.8873 -1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4618 9.2070 -2.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6326 5.8167 -1.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6761 5.5177 -1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7598 5.7943 -2.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7406 1.6438 1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6236 1.1576 -0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3484 0.0787 0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6195 -2.0005 -0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9623 -1.1637 1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9332 0.2909 1.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4714 0.1996 3.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3006 -1.8456 5.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4336 -4.2156 2.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6049 -4.8318 3.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9033 -5.9469 2.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2237 -4.0490 6.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6498 -4.8215 6.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6918 -3.5021 0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0177 -5.7100 1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4554 -5.1184 1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5006 -4.3192 2.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9051 -1.9469 -1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3588 -2.9629 -1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4264 -0.2386 0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8379 -2.1845 1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4237 -2.2225 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8614 -1.9556 3.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4721 -0.6937 1.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4030 -3.5879 3.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7707 -4.2481 4.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5615 -3.1823 2.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9887 -1.4714 1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6557 -0.8211 0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7559 -4.0817 0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3616 -6.2385 0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4732 -6.8421 1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7865 -8.0446 1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3646 -5.7667 3.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9159 -5.8832 6.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4896 -6.8763 6.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3862 -8.0468 5.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2281 -8.6149 3.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2439 -8.0838 1.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1331 -8.3615 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9665 -0.7026 -2.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3536 2.6369 -1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7568 1.6611 0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7242 1.3182 -1.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2967 2.7407 -1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9981 1.1992 -0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1123 4.2810 -0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4082 3.5713 0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2712 4.1985 -0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8833 2.6326 -3.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9426 -4.4822 -0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5390 -8.1425 0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4119 -9.1329 -2.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3177 -8.7546 -2.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3523 -7.9997 -3.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9624 -6.1723 0.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9822 -7.4468 -1.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7072 -8.6392 -1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6120 -8.7629 -3.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0460 -6.1173 -3.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3406 -7.8255 -5.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2576 -5.7815 -7.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4386 -7.0977 -7.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8758 -7.5404 -6.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8485 -5.2718 -5.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2204 -6.5238 -4.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9934 -8.0979 -6.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5592 -7.2172 -6.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3933 -6.5553 -7.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5308 -4.5848 -5.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0262 -1.9131 -3.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6377 -3.1031 -4.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9020 -4.6942 -3.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5642 -1.6196 -0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5216 -0.7462 -1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6474 -2.3712 -0.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6485 -3.2783 -3.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4398 -1.6070 -4.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5766 -0.2753 -3.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1482 -1.5663 -4.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4924 -1.0329 -2.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8007 -2.1814 -3.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6659 -2.7603 -1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4478 -0.2344 -2.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0612 0.3777 3.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8544 2.0860 5.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8937 2.6368 6.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0283 1.1771 6.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7455 -1.0492 7.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8404 -2.2674 8.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4234 -1.1498 10.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9171 1.2437 9.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7792 2.4880 8.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7416 4.4419 2.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1006 3.3508 4.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5878 4.2623 6.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1368 5.2207 6.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6001 5.8231 5.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6904 7.2052 2.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9155 4.9000 0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6748 6.4843 0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6816 6.3039 0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
9 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
19 21 1 0
21 22 2 0
14 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 2 0
37 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 2 0
42 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
46 48 2 0
44 49 1 0
49 50 1 0
50 51 2 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 2 0
58 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 2 0
64 65 1 0
65 66 2 0
66 67 1 0
67 68 2 0
61 69 1 0
69 70 2 0
69 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
74 75 2 0
75 76 1 0
76 77 1 0
77 78 2 0
78 79 1 0
79 80 2 0
80 81 1 0
81 82 2 0
72 83 1 0
83 84 2 0
83 85 1 0
57 86 1 0
86 87 1 0
87 88 2 0
87 89 1 0
89 90 1 0
90 91 1 0
90 92 1 0
89 93 1 0
93 94 1 0
94 95 2 0
52 96 1 0
96 97 1 0
97 98 2 0
97 99 1 0
99100 1 0
100101 1 0
99102 1 0
102103 1 0
103104 2 0
103105 1 0
105106 1 0
106107 1 0
107108 2 0
107109 1 0
109110 1 0
110111 1 0
110112 1 0
112113 1 0
109114 1 0
114115 1 0
115116 2 0
115117 1 0
117118 1 0
118119 1 0
119120 2 0
119121 1 0
121122 1 0
122123 1 0
123124 1 0
123125 1 0
121126 1 0
126127 1 0
127128 2 0
40129 1 0
129130 2 0
129131 1 0
131132 1 0
132133 1 0
133134 1 0
134135 2 0
135136 1 0
136137 2 0
137138 1 0
138139 2 0
132140 1 0
140141 2 0
140142 1 0
142143 1 0
143144 1 0
143145 1 0
145146 2 0
145147 1 0
147148 1 0
148149 1 0
149150 2 0
149151 1 0
94 5 1 0
139134 1 0
22 16 1 0
151 30 1 0
127 35 1 0
68 63 1 0
82 74 1 0
82 77 1 0
1152 1 0
1153 1 0
1154 1 0
2155 1 0
2156 1 0
3157 1 1
4158 1 0
4159 1 0
4160 1 0
5161 1 1
6162 1 0
9163 1 6
10164 1 0
10165 1 0
10166 1 0
11167 1 0
14168 1 6
15169 1 0
15170 1 0
17171 1 0
18172 1 0
20173 1 0
21174 1 0
22175 1 0
23176 1 0
26177 1 0
26178 1 0
27179 1 0
30180 1 1
31181 1 0
31182 1 0
34183 1 0
34184 1 0
35185 1 1
36186 1 0
39187 1 0
39188 1 0
40189 1 1
41190 1 0
44191 1 6
45192 1 0
45193 1 0
47194 1 0
47195 1 0
49196 1 0
52197 1 1
53198 1 0
53199 1 0
56200 1 0
56201 1 0
57202 1 1
60203 1 0
61204 1 6
62205 1 0
62206 1 0
64207 1 0
65208 1 0
66209 1 0
67210 1 0
68211 1 0
71212 1 0
72213 1 1
73214 1 0
73215 1 0
75216 1 0
76217 1 0
78218 1 0
79219 1 0
80220 1 0
81221 1 0
85222 1 0
86223 1 0
89224 1 1
90225 1 1
91226 1 0
91227 1 0
91228 1 0
92229 1 0
92230 1 0
92231 1 0
93232 1 0
96233 1 0
99234 1 1
100235 1 0
100236 1 0
101237 1 0
102238 1 0
105239 1 0
105240 1 0
106241 1 0
109242 1 1
110243 1 1
111244 1 0
111245 1 0
111246 1 0
112247 1 0
112248 1 0
113249 1 0
113250 1 0
113251 1 0
114252 1 0
117253 1 0
117254 1 0
118255 1 0
121256 1 1
122257 1 0
122258 1 0
123259 1 6
124260 1 0
124261 1 0
124262 1 0
125263 1 0
125264 1 0
125265 1 0
126266 1 0
131267 1 0
132268 1 1
133269 1 0
133270 1 0
135271 1 0
136272 1 0
137273 1 0
138274 1 0
139275 1 0
142276 1 0
143277 1 1
144278 1 0
144279 1 0
144280 1 0
147281 1 0
148282 1 0
148283 1 0
151284 1 0
M END
3D SDF for NP0022503 (Siamycin II)
Mrv1652307042108083D
284291 0 0 0 0 999 V2000
6.7332 5.4868 -7.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7312 5.6845 -5.6645 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5015 5.0212 -5.0604 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2345 5.6181 -5.6251 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5534 5.1131 -3.5322 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5860 6.5215 -3.1347 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6963 7.0986 -2.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2108 7.8458 -1.2961 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2215 6.8936 -2.2027 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5273 7.8300 -3.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6436 6.8117 -0.8874 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3831 7.2241 -0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6385 6.3534 0.1243 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7816 8.5738 -0.5854 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6893 9.6473 -0.0235 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0553 10.9790 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2564 11.7577 -1.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6808 12.9984 -1.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1380 13.5258 -0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7378 14.7830 -0.6424 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3481 12.7558 0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2356 11.5152 0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4662 8.6496 0.1916 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7470 8.6952 -0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6501 9.3764 0.1805 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0701 7.9803 -1.6623 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3799 8.3408 -2.1272 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5690 7.6266 -1.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6702 8.1293 -2.2054 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6170 6.2999 -1.1701 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6746 5.4572 -1.7819 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0999 3.7227 -1.9248 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.5052 2.4152 -1.0310 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.6397 1.2085 0.0576 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4235 -0.0819 -0.1001 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6768 -1.2637 0.2717 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0530 -1.5328 1.5035 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4598 -2.5565 2.1608 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9645 -0.7705 2.1501 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9443 -0.7928 3.6318 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1194 -1.8067 4.2536 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1718 -2.6642 3.6884 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9152 -2.4512 3.9054 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3684 -3.8568 2.8266 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6552 -5.0348 3.5311 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2915 -5.2163 4.8853 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6585 -4.6317 6.0134 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3486 -5.8556 5.0675 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9328 -3.6869 1.4714 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6199 -3.7207 0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1159 -2.6839 0.3894 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3249 -4.8666 1.0048 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6602 -4.3850 1.5985 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1209 -2.7543 1.0160 S 0 0 0 0 0 0 0 0 0 0 0 0
4.2000 -2.4130 1.0012 S 0 0 0 0 0 0 0 0 0 0 0 0
4.8086 -2.1061 -0.6743 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7283 -0.8718 -0.7239 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1102 -1.3894 -0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0218 -1.2697 -1.3330 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4808 -2.0220 0.7655 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8731 -2.4959 0.9375 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4679 -1.7882 2.0936 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8622 -2.1799 2.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2020 -3.1246 3.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5234 -3.4845 3.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5495 -2.8918 2.7570 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1806 -1.9408 1.8332 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8742 -1.5792 1.6205 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9084 -3.9590 1.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9588 -4.5829 1.5973 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9851 -4.6894 0.5177 N 0 0 0 0 0 0 0 0 0 0 0 0
10.2166 -6.0908 0.4879 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5862 -6.9731 1.5021 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9960 -6.7591 2.9016 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3594 -6.1900 3.9716 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1515 -6.2427 5.0671 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3127 -6.8391 4.7547 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4248 -7.1336 5.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4759 -7.7764 4.9141 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4180 -8.1130 3.5829 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2974 -7.8089 2.8349 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2456 -7.1715 3.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0233 -6.6443 -0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6967 -5.8578 -1.8155 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2047 -7.9999 -1.1020 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6496 -0.2321 -2.0017 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3145 0.8839 -2.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0121 0.7076 -3.5776 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3534 2.2596 -1.9707 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1969 2.2895 -0.7036 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6086 1.8592 -0.9624 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2403 3.7002 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0902 3.1401 -2.8971 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8353 4.4941 -3.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8271 5.2932 -2.9920 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6116 -5.2655 -0.3852 N 0 0 0 0 0 0 0 0 0 0 0 0
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> <DATABASE_ID>
NP0022503
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]2([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]3([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([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])C(=O)C3([H])[H])C([H])([H])SSC2([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])C([H])([H])O[H])C([H])([H])SSC1([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[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])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12
> <INCHI_IDENTIFIER>
InChI=1S/C98H133N23O26S4/c1-11-50(7)80-95(143)104-41-76(127)108-68(43-122)91(139)117-71-46-150-151-47-72(94(142)113-64(33-55-23-17-14-18-24-55)88(136)116-67(98(146)147)35-57-38-100-60-26-20-19-25-59(57)60)118-96(144)79(49(5)6)120-97(145)81(51(8)12-2)121-83(131)53(10)106-86(134)62(34-56-27-29-58(123)30-28-56)107-75(126)40-103-85(133)69-44-148-149-45-70(92(140)111-61(31-48(3)4)84(132)102-42-78(129)119-80)109-74(125)37-66(115-89(137)65(36-73(99)124)114-93(71)141)90(138)112-63(32-54-21-15-13-16-22-54)87(135)105-52(9)82(130)101-39-77(128)110-69/h13-30,38,48-53,61-72,79-81,100,122-123H,11-12,31-37,39-47H2,1-10H3,(H2,99,124)(H,101,130)(H,102,132)(H,103,133)(H,104,143)(H,105,135)(H,106,134)(H,107,126)(H,108,127)(H,109,125)(H,110,128)(H,111,140)(H,112,138)(H,113,142)(H,114,141)(H,115,137)(H,116,136)(H,117,139)(H,118,144)(H,119,129)(H,120,145)(H,121,131)(H,146,147)/t50-,51+,52+,53+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,79-,80+,81+/m1/s1
> <INCHI_KEY>
HQDWMGCEUREUTK-YSBNIQEWSA-N
> <FORMULA>
C98H133N23O26S4
> <MOLECULAR_WEIGHT>
2177.52
> <EXACT_MASS>
2175.867496191
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_ATOM_COUNT>
284
> <JCHEM_AVERAGE_POLARIZABILITY>
227.32839535883377
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
26
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-{[(1S,4S,7S,13R,19S,22S,25S,28R,31R,36R,39S,45S,51S,54R,60S)-4-benzyl-45-[(2R)-butan-2-yl]-25-[(2S)-butan-2-yl]-60-(carbamoylmethyl)-39-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-7,22-dimethyl-51-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,38,41,44,47,50,53,56,59,62-nonadecaoxo-28-(propan-2-yl)-33,34,64,65-tetrathia-3,6,9,12,15,18,21,24,27,30,37,40,43,46,49,52,55,58,61-nonadecaazatricyclo[34.21.5.4^{13,54}]hexahexacontan-31-yl]formamido}-3-phenylpropanamido]-3-(1H-indol-3-yl)propanoic acid
> <JCHEM_LOGP>
-5.884120084
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.49258006852401
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.922045429782726
> <JCHEM_PKA_STRONGEST_BASIC>
-5.958331586739058
> <JCHEM_POLAR_SURFACE_AREA>
747.74
> <JCHEM_REFRACTIVITY>
549.8667000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-{[(1S,4S,7S,13R,19S,22S,25S,28R,31R,36R,39S,45S,51S,54R,60S)-4-benzyl-45-[(2R)-butan-2-yl]-25-[(2S)-butan-2-yl]-60-(carbamoylmethyl)-39-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-28-isopropyl-7,22-dimethyl-51-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,38,41,44,47,50,53,56,59,62-nonadecaoxo-33,34,64,65-tetrathia-3,6,9,12,15,18,21,24,27,30,37,40,43,46,49,52,55,58,61-nonadecaazatricyclo[34.21.5.4^{13,54}]hexahexacontan-31-yl]formamido}-3-phenylpropanamido]-3-(1H-indol-3-yl)propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022503 (Siamycin II)
RDKit 3D
284291 0 0 0 0 0 0 0 0999 V2000
6.7332 5.4868 -7.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7312 5.6845 -5.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5015 5.0212 -5.0604 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2345 5.6181 -5.6251 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5534 5.1131 -3.5322 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5860 6.5215 -3.1347 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6963 7.0986 -2.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2108 7.8458 -1.2961 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2215 6.8936 -2.2027 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5273 7.8300 -3.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6436 6.8117 -0.8874 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3831 7.2241 -0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6385 6.3534 0.1243 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7816 8.5738 -0.5854 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6893 9.6473 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0553 10.9790 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2564 11.7577 -1.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6808 12.9984 -1.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1380 13.5258 -0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7378 14.7830 -0.6424 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3481 12.7558 0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2356 11.5152 0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4662 8.6496 0.1916 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7470 8.6952 -0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6501 9.3764 0.1805 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0701 7.9803 -1.6623 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3799 8.3408 -2.1272 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5690 7.6266 -1.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6702 8.1293 -2.2054 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6170 6.2999 -1.1701 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6746 5.4572 -1.7819 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0999 3.7227 -1.9248 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.5052 2.4152 -1.0310 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.6397 1.2085 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4235 -0.0819 -0.1001 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6768 -1.2637 0.2717 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0530 -1.5328 1.5035 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4598 -2.5565 2.1608 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9645 -0.7705 2.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9443 -0.7928 3.6318 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1194 -1.8067 4.2536 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1718 -2.6642 3.6884 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9152 -2.4512 3.9054 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3684 -3.8568 2.8266 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6552 -5.0348 3.5311 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2915 -5.2163 4.8853 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6585 -4.6317 6.0134 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3486 -5.8556 5.0675 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9328 -3.6869 1.4714 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6199 -3.7207 0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1159 -2.6839 0.3894 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3249 -4.8666 1.0048 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6602 -4.3850 1.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1209 -2.7543 1.0160 S 0 0 0 0 0 0 0 0 0 0 0 0
4.2000 -2.4130 1.0012 S 0 0 0 0 0 0 0 0 0 0 0 0
4.8086 -2.1061 -0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7283 -0.8718 -0.7239 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1102 -1.3894 -0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0218 -1.2697 -1.3330 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4808 -2.0220 0.7655 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8731 -2.4959 0.9375 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4679 -1.7882 2.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8622 -2.1799 2.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2020 -3.1246 3.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5234 -3.4845 3.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5495 -2.8918 2.7570 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1806 -1.9408 1.8332 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8742 -1.5792 1.6205 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9084 -3.9590 1.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9588 -4.5829 1.5973 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9851 -4.6894 0.5177 N 0 0 0 0 0 0 0 0 0 0 0 0
10.2166 -6.0908 0.4879 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5862 -6.9731 1.5021 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9960 -6.7591 2.9016 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3594 -6.1900 3.9716 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1515 -6.2427 5.0671 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3127 -6.8391 4.7547 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4248 -7.1336 5.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4759 -7.7764 4.9141 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4180 -8.1130 3.5829 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2974 -7.8089 2.8349 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2456 -7.1715 3.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0233 -6.6443 -0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6967 -5.8578 -1.8155 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2047 -7.9999 -1.1020 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6496 -0.2321 -2.0017 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3145 0.8839 -2.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0121 0.7076 -3.5776 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3534 2.2596 -1.9707 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1969 2.2895 -0.7036 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6086 1.8592 -0.9624 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2403 3.7002 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0902 3.1401 -2.8971 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8353 4.4941 -3.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8271 5.2932 -2.9920 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6116 -5.2655 -0.3852 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4795 -6.5499 -0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4940 -7.0368 -1.5144 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7141 -7.4352 -0.8497 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6910 -8.2918 -2.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8296 -7.5193 -3.2347 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9364 -6.6932 -0.6703 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0313 -6.5845 -1.5437 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3267 -5.4086 -1.9651 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8992 -7.6682 -2.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9021 -7.8031 -3.4858 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2271 -6.8337 -4.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4205 -6.5607 -5.3571 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5077 -6.0307 -4.4563 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3391 -6.7442 -5.5206 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6644 -6.7453 -6.8606 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7710 -6.3306 -5.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4867 -7.1158 -6.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1804 -4.6685 -4.8274 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6079 -3.4805 -4.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6836 -2.6858 -3.8034 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9905 -3.0275 -3.9778 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6727 -3.6604 -2.9015 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0897 -3.1231 -1.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8945 -3.8886 -0.6648 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7108 -1.8147 -1.4253 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1996 -1.8184 -1.5597 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7854 -2.2094 -2.8520 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.4189 -1.3665 -4.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3099 -2.0534 -2.7059 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0367 -0.6896 -2.0126 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8231 -0.1361 -1.5276 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0342 0.3409 -2.3826 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3103 -0.7033 4.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7711 -1.8318 4.6508 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0898 0.4476 4.3807 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8383 1.6791 5.0312 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0357 1.6144 6.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6655 0.8209 7.3845 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4362 -0.5127 7.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0506 -1.2212 8.6535 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9389 -0.5791 9.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2084 0.7494 9.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5871 1.4298 8.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3565 2.7906 4.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1244 2.7568 3.8419 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1311 3.8672 3.6987 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4173 4.2188 4.2188 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1708 4.8680 5.5868 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1245 5.2527 3.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3977 5.2931 3.6439 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6109 6.1644 2.5170 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9745 5.9436 1.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6982 6.7015 1.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6089 7.7070 1.9190 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6259 6.4263 0.2547 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7497 5.7154 -7.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5515 6.1187 -7.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9827 4.4353 -7.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7276 6.7770 -5.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6618 5.1855 -5.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5351 3.9579 -5.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3925 6.7193 -5.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3519 5.4756 -4.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0061 5.1847 -6.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7032 4.6041 -3.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3181 7.1518 -3.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0875 5.8561 -2.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0694 7.8359 -4.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5767 8.8722 -2.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5041 7.5495 -3.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2861 6.3688 -0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5196 8.8210 -1.6316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7075 9.6072 -0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8508 9.5106 1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8861 11.3973 -2.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8536 13.5918 -2.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1993 15.5860 -0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9899 13.1595 1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0291 10.9682 1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3627 8.6675 1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3306 8.3088 -2.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9099 6.8873 -1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4618 9.2070 -2.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6326 5.8167 -1.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6761 5.5177 -1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7598 5.7943 -2.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7406 1.6438 1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6236 1.1576 -0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3484 0.0787 0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6195 -2.0005 -0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9623 -1.1637 1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9332 0.2909 1.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4714 0.1996 3.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3006 -1.8456 5.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4336 -4.2156 2.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6049 -4.8318 3.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9033 -5.9469 2.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2237 -4.0490 6.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6498 -4.8215 6.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6918 -3.5021 0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0177 -5.7100 1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4554 -5.1184 1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5006 -4.3192 2.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0022503 (Siamycin II)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 6.733 5.487 -7.185 0.00 0.00 C+0 HETATM 2 C UNK 0 6.731 5.684 -5.665 0.00 0.00 C+0 HETATM 3 C UNK 0 5.502 5.021 -5.060 0.00 0.00 C+0 HETATM 4 C UNK 0 4.234 5.618 -5.625 0.00 0.00 C+0 HETATM 5 C UNK 0 5.553 5.113 -3.532 0.00 0.00 C+0 HETATM 6 N UNK 0 5.586 6.521 -3.135 0.00 0.00 N+0 HETATM 7 C UNK 0 4.696 7.099 -2.199 0.00 0.00 C+0 HETATM 8 O UNK 0 5.211 7.846 -1.296 0.00 0.00 O+0 HETATM 9 C UNK 0 3.221 6.894 -2.203 0.00 0.00 C+0 HETATM 10 C UNK 0 2.527 7.830 -3.143 0.00 0.00 C+0 HETATM 11 N UNK 0 2.644 6.812 -0.887 0.00 0.00 N+0 HETATM 12 C UNK 0 1.383 7.224 -0.456 0.00 0.00 C+0 HETATM 13 O UNK 0 0.639 6.353 0.124 0.00 0.00 O+0 HETATM 14 C UNK 0 0.782 8.574 -0.585 0.00 0.00 C+0 HETATM 15 C UNK 0 1.689 9.647 -0.024 0.00 0.00 C+0 HETATM 16 C UNK 0 1.055 10.979 -0.181 0.00 0.00 C+0 HETATM 17 C UNK 0 1.256 11.758 -1.310 0.00 0.00 C+0 HETATM 18 C UNK 0 0.681 12.998 -1.477 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.138 13.526 -0.501 0.00 0.00 C+0 HETATM 20 O UNK 0 -0.738 14.783 -0.642 0.00 0.00 O+0 HETATM 21 C UNK 0 -0.348 12.756 0.636 0.00 0.00 C+0 HETATM 22 C UNK 0 0.236 11.515 0.788 0.00 0.00 C+0 HETATM 23 N UNK 0 -0.466 8.650 0.192 0.00 0.00 N+0 HETATM 24 C UNK 0 -1.747 8.695 -0.399 0.00 0.00 C+0 HETATM 25 O UNK 0 -2.650 9.376 0.181 0.00 0.00 O+0 HETATM 26 C UNK 0 -2.070 7.980 -1.662 0.00 0.00 C+0 HETATM 27 N UNK 0 -3.380 8.341 -2.127 0.00 0.00 N+0 HETATM 28 C UNK 0 -4.569 7.627 -1.854 0.00 0.00 C+0 HETATM 29 O UNK 0 -5.670 8.129 -2.205 0.00 0.00 O+0 HETATM 30 C UNK 0 -4.617 6.300 -1.170 0.00 0.00 C+0 HETATM 31 C UNK 0 -5.675 5.457 -1.782 0.00 0.00 C+0 HETATM 32 S UNK 0 -5.100 3.723 -1.925 0.00 0.00 S+0 HETATM 33 S UNK 0 -6.505 2.415 -1.031 0.00 0.00 S+0 HETATM 34 C UNK 0 -5.640 1.208 0.058 0.00 0.00 C+0 HETATM 35 C UNK 0 -6.423 -0.082 -0.100 0.00 0.00 C+0 HETATM 36 N UNK 0 -5.677 -1.264 0.272 0.00 0.00 N+0 HETATM 37 C UNK 0 -5.053 -1.533 1.504 0.00 0.00 C+0 HETATM 38 O UNK 0 -5.460 -2.557 2.161 0.00 0.00 O+0 HETATM 39 C UNK 0 -3.965 -0.771 2.150 0.00 0.00 C+0 HETATM 40 C UNK 0 -3.944 -0.793 3.632 0.00 0.00 C+0 HETATM 41 N UNK 0 -3.119 -1.807 4.254 0.00 0.00 N+0 HETATM 42 C UNK 0 -2.172 -2.664 3.688 0.00 0.00 C+0 HETATM 43 O UNK 0 -0.915 -2.451 3.905 0.00 0.00 O+0 HETATM 44 C UNK 0 -2.368 -3.857 2.827 0.00 0.00 C+0 HETATM 45 C UNK 0 -1.655 -5.035 3.531 0.00 0.00 C+0 HETATM 46 C UNK 0 -2.292 -5.216 4.885 0.00 0.00 C+0 HETATM 47 N UNK 0 -1.659 -4.632 6.013 0.00 0.00 N+0 HETATM 48 O UNK 0 -3.349 -5.856 5.067 0.00 0.00 O+0 HETATM 49 N UNK 0 -1.933 -3.687 1.471 0.00 0.00 N+0 HETATM 50 C UNK 0 -0.620 -3.721 0.965 0.00 0.00 C+0 HETATM 51 O UNK 0 -0.116 -2.684 0.389 0.00 0.00 O+0 HETATM 52 C UNK 0 0.325 -4.867 1.005 0.00 0.00 C+0 HETATM 53 C UNK 0 1.660 -4.385 1.599 0.00 0.00 C+0 HETATM 54 S UNK 0 2.121 -2.754 1.016 0.00 0.00 S+0 HETATM 55 S UNK 0 4.200 -2.413 1.001 0.00 0.00 S+0 HETATM 56 C UNK 0 4.809 -2.106 -0.674 0.00 0.00 C+0 HETATM 57 C UNK 0 5.728 -0.872 -0.724 0.00 0.00 C+0 HETATM 58 C UNK 0 7.110 -1.389 -0.448 0.00 0.00 C+0 HETATM 59 O UNK 0 8.022 -1.270 -1.333 0.00 0.00 O+0 HETATM 60 N UNK 0 7.481 -2.022 0.766 0.00 0.00 N+0 HETATM 61 C UNK 0 8.873 -2.496 0.938 0.00 0.00 C+0 HETATM 62 C UNK 0 9.468 -1.788 2.094 0.00 0.00 C+0 HETATM 63 C UNK 0 10.862 -2.180 2.351 0.00 0.00 C+0 HETATM 64 C UNK 0 11.202 -3.125 3.272 0.00 0.00 C+0 HETATM 65 C UNK 0 12.523 -3.485 3.481 0.00 0.00 C+0 HETATM 66 C UNK 0 13.550 -2.892 2.757 0.00 0.00 C+0 HETATM 67 C UNK 0 13.181 -1.941 1.833 0.00 0.00 C+0 HETATM 68 C UNK 0 11.874 -1.579 1.621 0.00 0.00 C+0 HETATM 69 C UNK 0 8.908 -3.959 1.041 0.00 0.00 C+0 HETATM 70 O UNK 0 7.959 -4.583 1.597 0.00 0.00 O+0 HETATM 71 N UNK 0 9.985 -4.689 0.518 0.00 0.00 N+0 HETATM 72 C UNK 0 10.217 -6.091 0.488 0.00 0.00 C+0 HETATM 73 C UNK 0 9.586 -6.973 1.502 0.00 0.00 C+0 HETATM 74 C UNK 0 9.996 -6.759 2.902 0.00 0.00 C+0 HETATM 75 C UNK 0 9.359 -6.190 3.972 0.00 0.00 C+0 HETATM 76 N UNK 0 10.152 -6.243 5.067 0.00 0.00 N+0 HETATM 77 C UNK 0 11.313 -6.839 4.755 0.00 0.00 C+0 HETATM 78 C UNK 0 12.425 -7.134 5.520 0.00 0.00 C+0 HETATM 79 C UNK 0 13.476 -7.776 4.914 0.00 0.00 C+0 HETATM 80 C UNK 0 13.418 -8.113 3.583 0.00 0.00 C+0 HETATM 81 C UNK 0 12.297 -7.809 2.835 0.00 0.00 C+0 HETATM 82 C UNK 0 11.246 -7.172 3.421 0.00 0.00 C+0 HETATM 83 C UNK 0 10.023 -6.644 -0.885 0.00 0.00 C+0 HETATM 84 O UNK 0 9.697 -5.858 -1.815 0.00 0.00 O+0 HETATM 85 O UNK 0 10.205 -8.000 -1.102 0.00 0.00 O+0 HETATM 86 N UNK 0 5.650 -0.232 -2.002 0.00 0.00 N+0 HETATM 87 C UNK 0 6.314 0.884 -2.493 0.00 0.00 C+0 HETATM 88 O UNK 0 7.012 0.708 -3.578 0.00 0.00 O+0 HETATM 89 C UNK 0 6.353 2.260 -1.971 0.00 0.00 C+0 HETATM 90 C UNK 0 7.197 2.289 -0.704 0.00 0.00 C+0 HETATM 91 C UNK 0 8.609 1.859 -0.962 0.00 0.00 C+0 HETATM 92 C UNK 0 7.240 3.700 -0.125 0.00 0.00 C+0 HETATM 93 N UNK 0 7.090 3.140 -2.897 0.00 0.00 N+0 HETATM 94 C UNK 0 6.835 4.494 -3.134 0.00 0.00 C+0 HETATM 95 O UNK 0 7.827 5.293 -2.992 0.00 0.00 O+0 HETATM 96 N UNK 0 0.612 -5.266 -0.385 0.00 0.00 N+0 HETATM 97 C UNK 0 0.480 -6.550 -0.909 0.00 0.00 C+0 HETATM 98 O UNK 0 1.494 -7.037 -1.514 0.00 0.00 O+0 HETATM 99 C UNK 0 -0.714 -7.435 -0.850 0.00 0.00 C+0 HETATM 100 C UNK 0 -0.691 -8.292 -2.086 0.00 0.00 C+0 HETATM 101 O UNK 0 -0.830 -7.519 -3.235 0.00 0.00 O+0 HETATM 102 N UNK 0 -1.936 -6.693 -0.670 0.00 0.00 N+0 HETATM 103 C UNK 0 -3.031 -6.585 -1.544 0.00 0.00 C+0 HETATM 104 O UNK 0 -3.327 -5.409 -1.965 0.00 0.00 O+0 HETATM 105 C UNK 0 -3.899 -7.668 -2.045 0.00 0.00 C+0 HETATM 106 N UNK 0 -3.902 -7.803 -3.486 0.00 0.00 N+0 HETATM 107 C UNK 0 -4.227 -6.834 -4.427 0.00 0.00 C+0 HETATM 108 O UNK 0 -3.421 -6.561 -5.357 0.00 0.00 O+0 HETATM 109 C UNK 0 -5.508 -6.031 -4.456 0.00 0.00 C+0 HETATM 110 C UNK 0 -6.339 -6.744 -5.521 0.00 0.00 C+0 HETATM 111 C UNK 0 -5.664 -6.745 -6.861 0.00 0.00 C+0 HETATM 112 C UNK 0 -7.771 -6.331 -5.547 0.00 0.00 C+0 HETATM 113 C UNK 0 -8.487 -7.116 -6.644 0.00 0.00 C+0 HETATM 114 N UNK 0 -5.180 -4.668 -4.827 0.00 0.00 N+0 HETATM 115 C UNK 0 -5.608 -3.481 -4.213 0.00 0.00 C+0 HETATM 116 O UNK 0 -4.684 -2.686 -3.803 0.00 0.00 O+0 HETATM 117 C UNK 0 -6.990 -3.027 -3.978 0.00 0.00 C+0 HETATM 118 N UNK 0 -7.673 -3.660 -2.902 0.00 0.00 N+0 HETATM 119 C UNK 0 -8.090 -3.123 -1.676 0.00 0.00 C+0 HETATM 120 O UNK 0 -7.894 -3.889 -0.665 0.00 0.00 O+0 HETATM 121 C UNK 0 -8.711 -1.815 -1.425 0.00 0.00 C+0 HETATM 122 C UNK 0 -10.200 -1.818 -1.560 0.00 0.00 C+0 HETATM 123 C UNK 0 -10.785 -2.209 -2.852 0.00 0.00 C+0 HETATM 124 C UNK 0 -10.419 -1.367 -4.043 0.00 0.00 C+0 HETATM 125 C UNK 0 -12.310 -2.053 -2.706 0.00 0.00 C+0 HETATM 126 N UNK 0 -8.037 -0.690 -2.013 0.00 0.00 N+0 HETATM 127 C UNK 0 -6.823 -0.136 -1.528 0.00 0.00 C+0 HETATM 128 O UNK 0 -6.034 0.341 -2.383 0.00 0.00 O+0 HETATM 129 C UNK 0 -5.310 -0.703 4.237 0.00 0.00 C+0 HETATM 130 O UNK 0 -5.771 -1.832 4.651 0.00 0.00 O+0 HETATM 131 N UNK 0 -6.090 0.448 4.381 0.00 0.00 N+0 HETATM 132 C UNK 0 -5.838 1.679 5.031 0.00 0.00 C+0 HETATM 133 C UNK 0 -5.036 1.614 6.310 0.00 0.00 C+0 HETATM 134 C UNK 0 -5.665 0.821 7.385 0.00 0.00 C+0 HETATM 135 C UNK 0 -5.436 -0.513 7.637 0.00 0.00 C+0 HETATM 136 C UNK 0 -6.051 -1.221 8.653 0.00 0.00 C+0 HETATM 137 C UNK 0 -6.939 -0.579 9.464 0.00 0.00 C+0 HETATM 138 C UNK 0 -7.208 0.749 9.262 0.00 0.00 C+0 HETATM 139 C UNK 0 -6.587 1.430 8.249 0.00 0.00 C+0 HETATM 140 C UNK 0 -5.356 2.791 4.173 0.00 0.00 C+0 HETATM 141 O UNK 0 -4.124 2.757 3.842 0.00 0.00 O+0 HETATM 142 N UNK 0 -6.131 3.867 3.699 0.00 0.00 N+0 HETATM 143 C UNK 0 -7.417 4.219 4.219 0.00 0.00 C+0 HETATM 144 C UNK 0 -7.171 4.868 5.587 0.00 0.00 C+0 HETATM 145 C UNK 0 -8.124 5.253 3.431 0.00 0.00 C+0 HETATM 146 O UNK 0 -9.398 5.293 3.644 0.00 0.00 O+0 HETATM 147 N UNK 0 -7.611 6.164 2.517 0.00 0.00 N+0 HETATM 148 C UNK 0 -6.974 5.944 1.236 0.00 0.00 C+0 HETATM 149 C UNK 0 -5.698 6.702 1.122 0.00 0.00 C+0 HETATM 150 O UNK 0 -5.609 7.707 1.919 0.00 0.00 O+0 HETATM 151 N UNK 0 -4.626 6.426 0.255 0.00 0.00 N+0 HETATM 152 H UNK 0 5.750 5.715 -7.630 0.00 0.00 H+0 HETATM 153 H UNK 0 7.551 6.119 -7.613 0.00 0.00 H+0 HETATM 154 H UNK 0 6.983 4.435 -7.368 0.00 0.00 H+0 HETATM 155 H UNK 0 6.728 6.777 -5.515 0.00 0.00 H+0 HETATM 156 H UNK 0 7.662 5.186 -5.321 0.00 0.00 H+0 HETATM 157 H UNK 0 5.535 3.958 -5.383 0.00 0.00 H+0 HETATM 158 H UNK 0 4.393 6.719 -5.769 0.00 0.00 H+0 HETATM 159 H UNK 0 3.352 5.476 -4.973 0.00 0.00 H+0 HETATM 160 H UNK 0 4.006 5.185 -6.624 0.00 0.00 H+0 HETATM 161 H UNK 0 4.703 4.604 -3.072 0.00 0.00 H+0 HETATM 162 H UNK 0 6.318 7.152 -3.565 0.00 0.00 H+0 HETATM 163 H UNK 0 3.087 5.856 -2.641 0.00 0.00 H+0 HETATM 164 H UNK 0 3.069 7.836 -4.137 0.00 0.00 H+0 HETATM 165 H UNK 0 2.577 8.872 -2.791 0.00 0.00 H+0 HETATM 166 H UNK 0 1.504 7.550 -3.371 0.00 0.00 H+0 HETATM 167 H UNK 0 3.286 6.369 -0.158 0.00 0.00 H+0 HETATM 168 H UNK 0 0.520 8.821 -1.632 0.00 0.00 H+0 HETATM 169 H UNK 0 2.708 9.607 -0.475 0.00 0.00 H+0 HETATM 170 H UNK 0 1.851 9.511 1.071 0.00 0.00 H+0 HETATM 171 H UNK 0 1.886 11.397 -2.102 0.00 0.00 H+0 HETATM 172 H UNK 0 0.854 13.592 -2.377 0.00 0.00 H+0 HETATM 173 H UNK 0 -0.199 15.586 -0.284 0.00 0.00 H+0 HETATM 174 H UNK 0 -0.990 13.159 1.408 0.00 0.00 H+0 HETATM 175 H UNK 0 0.029 10.968 1.695 0.00 0.00 H+0 HETATM 176 H UNK 0 -0.363 8.668 1.229 0.00 0.00 H+0 HETATM 177 H UNK 0 -1.331 8.309 -2.449 0.00 0.00 H+0 HETATM 178 H UNK 0 -1.910 6.887 -1.571 0.00 0.00 H+0 HETATM 179 H UNK 0 -3.462 9.207 -2.720 0.00 0.00 H+0 HETATM 180 H UNK 0 -3.633 5.817 -1.465 0.00 0.00 H+0 HETATM 181 H UNK 0 -6.676 5.518 -1.385 0.00 0.00 H+0 HETATM 182 H UNK 0 -5.760 5.794 -2.862 0.00 0.00 H+0 HETATM 183 H UNK 0 -5.741 1.644 1.069 0.00 0.00 H+0 HETATM 184 H UNK 0 -4.624 1.158 -0.342 0.00 0.00 H+0 HETATM 185 H UNK 0 -7.348 0.079 0.495 0.00 0.00 H+0 HETATM 186 H UNK 0 -5.620 -2.001 -0.514 0.00 0.00 H+0 HETATM 187 H UNK 0 -2.962 -1.164 1.807 0.00 0.00 H+0 HETATM 188 H UNK 0 -3.933 0.291 1.752 0.00 0.00 H+0 HETATM 189 H UNK 0 -3.471 0.200 3.931 0.00 0.00 H+0 HETATM 190 H UNK 0 -3.301 -1.846 5.321 0.00 0.00 H+0 HETATM 191 H UNK 0 -3.434 -4.216 2.799 0.00 0.00 H+0 HETATM 192 H UNK 0 -0.605 -4.832 3.716 0.00 0.00 H+0 HETATM 193 H UNK 0 -1.903 -5.947 2.975 0.00 0.00 H+0 HETATM 194 H UNK 0 -2.224 -4.049 6.643 0.00 0.00 H+0 HETATM 195 H UNK 0 -0.650 -4.822 6.151 0.00 0.00 H+0 HETATM 196 H UNK 0 -2.692 -3.502 0.728 0.00 0.00 H+0 HETATM 197 H UNK 0 0.018 -5.710 1.610 0.00 0.00 H+0 HETATM 198 H UNK 0 2.455 -5.118 1.425 0.00 0.00 H+0 HETATM 199 H UNK 0 1.501 -4.319 2.701 0.00 0.00 H+0 HETATM 200 H UNK 0 3.905 -1.947 -1.324 0.00 0.00 H+0 HETATM 201 H UNK 0 5.359 -2.963 -1.085 0.00 0.00 H+0 HETATM 202 H UNK 0 5.426 -0.239 0.094 0.00 0.00 H+0 HETATM 203 H UNK 0 6.838 -2.184 1.565 0.00 0.00 H+0 HETATM 204 H UNK 0 9.424 -2.223 0.003 0.00 0.00 H+0 HETATM 205 H UNK 0 8.861 -1.956 3.018 0.00 0.00 H+0 HETATM 206 H UNK 0 9.472 -0.694 1.853 0.00 0.00 H+0 HETATM 207 H UNK 0 10.403 -3.588 3.858 0.00 0.00 H+0 HETATM 208 H UNK 0 12.771 -4.248 4.228 0.00 0.00 H+0 HETATM 209 H UNK 0 14.562 -3.182 2.941 0.00 0.00 H+0 HETATM 210 H UNK 0 13.989 -1.471 1.257 0.00 0.00 H+0 HETATM 211 H UNK 0 11.656 -0.821 0.879 0.00 0.00 H+0 HETATM 212 H UNK 0 10.756 -4.082 0.066 0.00 0.00 H+0 HETATM 213 H UNK 0 11.362 -6.239 0.716 0.00 0.00 H+0 HETATM 214 H UNK 0 8.473 -6.842 1.442 0.00 0.00 H+0 HETATM 215 H UNK 0 9.787 -8.045 1.214 0.00 0.00 H+0 HETATM 216 H UNK 0 8.365 -5.767 3.961 0.00 0.00 H+0 HETATM 217 H UNK 0 9.916 -5.883 6.014 0.00 0.00 H+0 HETATM 218 H UNK 0 12.490 -6.876 6.557 0.00 0.00 H+0 HETATM 219 H UNK 0 14.386 -8.047 5.441 0.00 0.00 H+0 HETATM 220 H UNK 0 14.228 -8.615 3.091 0.00 0.00 H+0 HETATM 221 H UNK 0 12.244 -8.084 1.787 0.00 0.00 H+0 HETATM 222 H UNK 0 11.133 -8.361 -1.276 0.00 0.00 H+0 HETATM 223 H UNK 0 4.966 -0.703 -2.691 0.00 0.00 H+0 HETATM 224 H UNK 0 5.354 2.637 -1.771 0.00 0.00 H+0 HETATM 225 H UNK 0 6.757 1.661 0.087 0.00 0.00 H+0 HETATM 226 H UNK 0 8.724 1.318 -1.921 0.00 0.00 H+0 HETATM 227 H UNK 0 9.297 2.741 -1.010 0.00 0.00 H+0 HETATM 228 H UNK 0 8.998 1.199 -0.164 0.00 0.00 H+0 HETATM 229 H UNK 0 8.112 4.281 -0.467 0.00 0.00 H+0 HETATM 230 H UNK 0 7.408 3.571 0.982 0.00 0.00 H+0 HETATM 231 H UNK 0 6.271 4.199 -0.217 0.00 0.00 H+0 HETATM 232 H UNK 0 7.883 2.633 -3.401 0.00 0.00 H+0 HETATM 233 H UNK 0 0.943 -4.482 -0.995 0.00 0.00 H+0 HETATM 234 H UNK 0 -0.539 -8.143 0.014 0.00 0.00 H+0 HETATM 235 H UNK 0 -1.412 -9.133 -2.050 0.00 0.00 H+0 HETATM 236 H UNK 0 0.318 -8.755 -2.132 0.00 0.00 H+0 HETATM 237 H UNK 0 -0.352 -8.000 -3.982 0.00 0.00 H+0 HETATM 238 H UNK 0 -1.962 -6.172 0.268 0.00 0.00 H+0 HETATM 239 H UNK 0 -4.982 -7.447 -1.782 0.00 0.00 H+0 HETATM 240 H UNK 0 -3.707 -8.639 -1.556 0.00 0.00 H+0 HETATM 241 H UNK 0 -3.612 -8.763 -3.857 0.00 0.00 H+0 HETATM 242 H UNK 0 -6.046 -6.117 -3.514 0.00 0.00 H+0 HETATM 243 H UNK 0 -6.341 -7.825 -5.185 0.00 0.00 H+0 HETATM 244 H UNK 0 -5.258 -5.782 -7.165 0.00 0.00 H+0 HETATM 245 H UNK 0 -6.439 -7.098 -7.601 0.00 0.00 H+0 HETATM 246 H UNK 0 -4.876 -7.540 -6.888 0.00 0.00 H+0 HETATM 247 H UNK 0 -7.848 -5.272 -5.845 0.00 0.00 H+0 HETATM 248 H UNK 0 -8.220 -6.524 -4.566 0.00 0.00 H+0 HETATM 249 H UNK 0 -7.993 -8.098 -6.730 0.00 0.00 H+0 HETATM 250 H UNK 0 -9.559 -7.217 -6.387 0.00 0.00 H+0 HETATM 251 H UNK 0 -8.393 -6.555 -7.589 0.00 0.00 H+0 HETATM 252 H UNK 0 -4.531 -4.585 -5.671 0.00 0.00 H+0 HETATM 253 H UNK 0 -7.026 -1.913 -3.782 0.00 0.00 H+0 HETATM 254 H UNK 0 -7.638 -3.103 -4.906 0.00 0.00 H+0 HETATM 255 H UNK 0 -7.902 -4.694 -3.048 0.00 0.00 H+0 HETATM 256 H UNK 0 -8.564 -1.620 -0.295 0.00 0.00 H+0 HETATM 257 H UNK 0 -10.522 -0.746 -1.365 0.00 0.00 H+0 HETATM 258 H UNK 0 -10.647 -2.371 -0.701 0.00 0.00 H+0 HETATM 259 H UNK 0 -10.649 -3.278 -3.120 0.00 0.00 H+0 HETATM 260 H UNK 0 -9.440 -1.607 -4.486 0.00 0.00 H+0 HETATM 261 H UNK 0 -10.577 -0.275 -3.851 0.00 0.00 H+0 HETATM 262 H UNK 0 -11.148 -1.566 -4.898 0.00 0.00 H+0 HETATM 263 H UNK 0 -12.492 -1.033 -2.311 0.00 0.00 H+0 HETATM 264 H UNK 0 -12.801 -2.181 -3.688 0.00 0.00 H+0 HETATM 265 H UNK 0 -12.666 -2.760 -1.932 0.00 0.00 H+0 HETATM 266 H UNK 0 -8.448 -0.234 -2.846 0.00 0.00 H+0 HETATM 267 H UNK 0 -7.061 0.378 3.909 0.00 0.00 H+0 HETATM 268 H UNK 0 -6.854 2.086 5.412 0.00 0.00 H+0 HETATM 269 H UNK 0 -4.894 2.637 6.731 0.00 0.00 H+0 HETATM 270 H UNK 0 -4.028 1.177 6.148 0.00 0.00 H+0 HETATM 271 H UNK 0 -4.745 -1.049 7.034 0.00 0.00 H+0 HETATM 272 H UNK 0 -5.840 -2.267 8.818 0.00 0.00 H+0 HETATM 273 H UNK 0 -7.423 -1.150 10.274 0.00 0.00 H+0 HETATM 274 H UNK 0 -7.917 1.244 9.911 0.00 0.00 H+0 HETATM 275 H UNK 0 -6.779 2.488 8.066 0.00 0.00 H+0 HETATM 276 H UNK 0 -5.742 4.442 2.923 0.00 0.00 H+0 HETATM 277 H UNK 0 -8.101 3.351 4.319 0.00 0.00 H+0 HETATM 278 H UNK 0 -6.588 4.262 6.267 0.00 0.00 H+0 HETATM 279 H UNK 0 -8.137 5.221 6.008 0.00 0.00 H+0 HETATM 280 H UNK 0 -6.600 5.823 5.378 0.00 0.00 H+0 HETATM 281 H UNK 0 -7.690 7.205 2.764 0.00 0.00 H+0 HETATM 282 H UNK 0 -6.915 4.900 0.920 0.00 0.00 H+0 HETATM 283 H UNK 0 -7.675 6.484 0.511 0.00 0.00 H+0 HETATM 284 H UNK 0 -3.682 6.304 0.739 0.00 0.00 H+0 CONECT 1 2 152 153 154 CONECT 2 1 3 155 156 CONECT 3 2 4 5 157 CONECT 4 3 158 159 160 CONECT 5 3 6 94 161 CONECT 6 5 7 162 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 11 163 CONECT 10 9 164 165 166 CONECT 11 9 12 167 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 23 168 CONECT 15 14 16 169 170 CONECT 16 15 17 22 CONECT 17 16 18 171 CONECT 18 17 19 172 CONECT 19 18 20 21 CONECT 20 19 173 CONECT 21 19 22 174 CONECT 22 21 16 175 CONECT 23 14 24 176 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 177 178 CONECT 27 26 28 179 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 151 180 CONECT 31 30 32 181 182 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 183 184 CONECT 35 34 36 127 185 CONECT 36 35 37 186 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 187 188 CONECT 40 39 41 129 189 CONECT 41 40 42 190 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 49 191 CONECT 45 44 46 192 193 CONECT 46 45 47 48 CONECT 47 46 194 195 CONECT 48 46 CONECT 49 44 50 196 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 96 197 CONECT 53 52 54 198 199 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 200 201 CONECT 57 56 58 86 202 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 61 203 CONECT 61 60 62 69 204 CONECT 62 61 63 205 206 CONECT 63 62 64 68 CONECT 64 63 65 207 CONECT 65 64 66 208 CONECT 66 65 67 209 CONECT 67 66 68 210 CONECT 68 67 63 211 CONECT 69 61 70 71 CONECT 70 69 CONECT 71 69 72 212 CONECT 72 71 73 83 213 CONECT 73 72 74 214 215 CONECT 74 73 75 82 CONECT 75 74 76 216 CONECT 76 75 77 217 CONECT 77 76 78 82 CONECT 78 77 79 218 CONECT 79 78 80 219 CONECT 80 79 81 220 CONECT 81 80 82 221 CONECT 82 81 74 77 CONECT 83 72 84 85 CONECT 84 83 CONECT 85 83 222 CONECT 86 57 87 223 CONECT 87 86 88 89 CONECT 88 87 CONECT 89 87 90 93 224 CONECT 90 89 91 92 225 CONECT 91 90 226 227 228 CONECT 92 90 229 230 231 CONECT 93 89 94 232 CONECT 94 93 95 5 CONECT 95 94 CONECT 96 52 97 233 CONECT 97 96 98 99 CONECT 98 97 CONECT 99 97 100 102 234 CONECT 100 99 101 235 236 CONECT 101 100 237 CONECT 102 99 103 238 CONECT 103 102 104 105 CONECT 104 103 CONECT 105 103 106 239 240 CONECT 106 105 107 241 CONECT 107 106 108 109 CONECT 108 107 CONECT 109 107 110 114 242 CONECT 110 109 111 112 243 CONECT 111 110 244 245 246 CONECT 112 110 113 247 248 CONECT 113 112 249 250 251 CONECT 114 109 115 252 CONECT 115 114 116 117 CONECT 116 115 CONECT 117 115 118 253 254 CONECT 118 117 119 255 CONECT 119 118 120 121 CONECT 120 119 CONECT 121 119 122 126 256 CONECT 122 121 123 257 258 CONECT 123 122 124 125 259 CONECT 124 123 260 261 262 CONECT 125 123 263 264 265 CONECT 126 121 127 266 CONECT 127 126 128 35 CONECT 128 127 CONECT 129 40 130 131 CONECT 130 129 CONECT 131 129 132 267 CONECT 132 131 133 140 268 CONECT 133 132 134 269 270 CONECT 134 133 135 139 CONECT 135 134 136 271 CONECT 136 135 137 272 CONECT 137 136 138 273 CONECT 138 137 139 274 CONECT 139 138 134 275 CONECT 140 132 141 142 CONECT 141 140 CONECT 142 140 143 276 CONECT 143 142 144 145 277 CONECT 144 143 278 279 280 CONECT 145 143 146 147 CONECT 146 145 CONECT 147 145 148 281 CONECT 148 147 149 282 283 CONECT 149 148 150 151 CONECT 150 149 CONECT 151 149 30 284 CONECT 152 1 CONECT 153 1 CONECT 154 1 CONECT 155 2 CONECT 156 2 CONECT 157 3 CONECT 158 4 CONECT 159 4 CONECT 160 4 CONECT 161 5 CONECT 162 6 CONECT 163 9 CONECT 164 10 CONECT 165 10 CONECT 166 10 CONECT 167 11 CONECT 168 14 CONECT 169 15 CONECT 170 15 CONECT 171 17 CONECT 172 18 CONECT 173 20 CONECT 174 21 CONECT 175 22 CONECT 176 23 CONECT 177 26 CONECT 178 26 CONECT 179 27 CONECT 180 30 CONECT 181 31 CONECT 182 31 CONECT 183 34 CONECT 184 34 CONECT 185 35 CONECT 186 36 CONECT 187 39 CONECT 188 39 CONECT 189 40 CONECT 190 41 CONECT 191 44 CONECT 192 45 CONECT 193 45 CONECT 194 47 CONECT 195 47 CONECT 196 49 CONECT 197 52 CONECT 198 53 CONECT 199 53 CONECT 200 56 CONECT 201 56 CONECT 202 57 CONECT 203 60 CONECT 204 61 CONECT 205 62 CONECT 206 62 CONECT 207 64 CONECT 208 65 CONECT 209 66 CONECT 210 67 CONECT 211 68 CONECT 212 71 CONECT 213 72 CONECT 214 73 CONECT 215 73 CONECT 216 75 CONECT 217 76 CONECT 218 78 CONECT 219 79 CONECT 220 80 CONECT 221 81 CONECT 222 85 CONECT 223 86 CONECT 224 89 CONECT 225 90 CONECT 226 91 CONECT 227 91 CONECT 228 91 CONECT 229 92 CONECT 230 92 CONECT 231 92 CONECT 232 93 CONECT 233 96 CONECT 234 99 CONECT 235 100 CONECT 236 100 CONECT 237 101 CONECT 238 102 CONECT 239 105 CONECT 240 105 CONECT 241 106 CONECT 242 109 CONECT 243 110 CONECT 244 111 CONECT 245 111 CONECT 246 111 CONECT 247 112 CONECT 248 112 CONECT 249 113 CONECT 250 113 CONECT 251 113 CONECT 252 114 CONECT 253 117 CONECT 254 117 CONECT 255 118 CONECT 256 121 CONECT 257 122 CONECT 258 122 CONECT 259 123 CONECT 260 124 CONECT 261 124 CONECT 262 124 CONECT 263 125 CONECT 264 125 CONECT 265 125 CONECT 266 126 CONECT 267 131 CONECT 268 132 CONECT 269 133 CONECT 270 133 CONECT 271 135 CONECT 272 136 CONECT 273 137 CONECT 274 138 CONECT 275 139 CONECT 276 142 CONECT 277 143 CONECT 278 144 CONECT 279 144 CONECT 280 144 CONECT 281 147 CONECT 282 148 CONECT 283 148 CONECT 284 151 MASTER 0 0 0 0 0 0 0 0 284 0 582 0 END SMILES for NP0022503 (Siamycin II)[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]2([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]3([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([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])C(=O)C3([H])[H])C([H])([H])SSC2([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])C([H])([H])O[H])C([H])([H])SSC1([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[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])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12 INCHI for NP0022503 (Siamycin II)InChI=1S/C98H133N23O26S4/c1-11-50(7)80-95(143)104-41-76(127)108-68(43-122)91(139)117-71-46-150-151-47-72(94(142)113-64(33-55-23-17-14-18-24-55)88(136)116-67(98(146)147)35-57-38-100-60-26-20-19-25-59(57)60)118-96(144)79(49(5)6)120-97(145)81(51(8)12-2)121-83(131)53(10)106-86(134)62(34-56-27-29-58(123)30-28-56)107-75(126)40-103-85(133)69-44-148-149-45-70(92(140)111-61(31-48(3)4)84(132)102-42-78(129)119-80)109-74(125)37-66(115-89(137)65(36-73(99)124)114-93(71)141)90(138)112-63(32-54-21-15-13-16-22-54)87(135)105-52(9)82(130)101-39-77(128)110-69/h13-30,38,48-53,61-72,79-81,100,122-123H,11-12,31-37,39-47H2,1-10H3,(H2,99,124)(H,101,130)(H,102,132)(H,103,133)(H,104,143)(H,105,135)(H,106,134)(H,107,126)(H,108,127)(H,109,125)(H,110,128)(H,111,140)(H,112,138)(H,113,142)(H,114,141)(H,115,137)(H,116,136)(H,117,139)(H,118,144)(H,119,129)(H,120,145)(H,121,131)(H,146,147)/t50-,51+,52+,53+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,79-,80+,81+/m1/s1 3D Structure for NP0022503 (Siamycin II) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C98H133N23O26S4 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2177.5200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2175.86750 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-[(2S)-2-{[(1S,4S,7S,13R,19S,22S,25S,28R,31R,36R,39S,45S,51S,54R,60S)-4-benzyl-45-[(2R)-butan-2-yl]-25-[(2S)-butan-2-yl]-60-(carbamoylmethyl)-39-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-7,22-dimethyl-51-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,38,41,44,47,50,53,56,59,62-nonadecaoxo-28-(propan-2-yl)-33,34,64,65-tetrathia-3,6,9,12,15,18,21,24,27,30,37,40,43,46,49,52,55,58,61-nonadecaazatricyclo[34.21.5.4^{13,54}]hexahexacontan-31-yl]formamido}-3-phenylpropanamido]-3-(1H-indol-3-yl)propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-[(2S)-2-{[(1S,4S,7S,13R,19S,22S,25S,28R,31R,36R,39S,45S,51S,54R,60S)-4-benzyl-45-[(2R)-butan-2-yl]-25-[(2S)-butan-2-yl]-60-(carbamoylmethyl)-39-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-28-isopropyl-7,22-dimethyl-51-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,38,41,44,47,50,53,56,59,62-nonadecaoxo-33,34,64,65-tetrathia-3,6,9,12,15,18,21,24,27,30,37,40,43,46,49,52,55,58,61-nonadecaazatricyclo[34.21.5.4^{13,54}]hexahexacontan-31-yl]formamido}-3-phenylpropanamido]-3-(1H-indol-3-yl)propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC(=O)N2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)CNC3=O)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CNC3=CC=CC=C23)C(O)=O)NC(=O)[C@H](CO)NC(=O)CNC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C98H133N23O26S4/c1-11-50(7)80-95(143)104-41-76(127)108-68(43-122)91(139)117-71-46-150-151-47-72(94(142)113-64(33-55-23-17-14-18-24-55)88(136)116-67(98(146)147)35-57-38-100-60-26-20-19-25-59(57)60)118-96(144)79(49(5)6)120-97(145)81(51(8)12-2)121-83(131)53(10)106-86(134)62(34-56-27-29-58(123)30-28-56)107-75(126)40-103-85(133)69-44-148-149-45-70(92(140)111-61(31-48(3)4)84(132)102-42-78(129)119-80)109-74(125)37-66(115-89(137)65(36-73(99)124)114-93(71)141)90(138)112-63(32-54-21-15-13-16-22-54)87(135)105-52(9)82(130)101-39-77(128)110-69/h13-30,38,48-53,61-72,79-81,100,122-123H,11-12,31-37,39-47H2,1-10H3,(H2,99,124)(H,101,130)(H,102,132)(H,103,133)(H,104,143)(H,105,135)(H,106,134)(H,107,126)(H,108,127)(H,109,125)(H,110,128)(H,111,140)(H,112,138)(H,113,142)(H,114,141)(H,115,137)(H,116,136)(H,117,139)(H,118,144)(H,119,129)(H,120,145)(H,121,131)(H,146,147)/t50-,51+,52+,53+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,79-,80+,81+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HQDWMGCEUREUTK-YSBNIQEWSA-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 | NPA020589 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588883 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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