Showing NP-Card for Cyclothiazomycin C (NP0012965)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 22:29:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:13:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0012965 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cyclothiazomycin C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cyclothiazomycin C is found in Streptomyces and Streptomyces rimosus. Cyclothiazomycin C was first documented in 2014 (PMID: 24937678). Based on a literature review very few articles have been published on Cyclothiazomycin C. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0012965 (Cyclothiazomycin C)
Mrv1652307012122013D
166175 0 0 0 0 999 V2000
-0.6477 -2.0330 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3900 -3.0770 -0.8579 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0008 -4.3252 -0.5030 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7882 -5.1510 -1.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4234 -6.3684 -1.4839 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0244 -4.7299 -2.0361 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.4099 -2.2208 -2.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7201 -1.1798 -2.3761 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7288 -2.0324 -1.5128 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8407 -2.6600 -2.3291 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1451 -2.4553 -1.5951 C 0 0 2 0 0 0 0 0 0 0 0 0
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-9.5656 -2.8353 -1.5953 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.9977 -0.9115 2.3722 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.3475 0.0041 2.8184 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6878 0.1890 2.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1693 -0.3005 1.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2264 -1.0027 0.5216 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9729 -1.2252 0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2206 -2.0978 -0.1264 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7561 -1.7249 -1.4905 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5041 -3.4809 0.0942 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1083 -4.6178 -0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9372 -5.6372 -0.4146 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0006 -4.9061 -1.4932 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2923 -6.0574 -2.4436 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2700 -5.5424 -3.8392 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1967 -4.0370 -3.6674 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5067 -3.8884 -2.3647 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5101 -2.9453 -2.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3525 -1.9278 -2.7332 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4632 -0.1619 0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5994 0.9120 -0.2976 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6611 1.1333 -0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6851 0.2150 -0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0063 -0.9112 0.1977 S 0 0 0 0 0 0 0 0 0 0 0 0
8.6116 2.3719 -1.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4931 2.7191 -2.4098 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2292 4.1390 -2.0963 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4020 4.9171 -2.6514 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7262 3.6665 -2.2989 S 0 0 0 0 0 0 0 0 0 0 0 0
5.9388 4.4346 -2.7524 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9158 3.9182 -2.1746 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7061 5.1951 -3.9071 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0838 6.5444 -4.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6326 6.8383 -5.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8605 7.6503 -3.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7802 7.7632 -2.4611 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6230 8.7567 -1.6294 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6711 9.6749 -1.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7626 9.0241 -2.7002 S 0 0 0 0 0 0 0 0 0 0 0 0
3.3486 8.8220 -0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1925 8.3575 -1.2203 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1281 8.4683 -0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2996 9.1008 0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9642 9.4764 0.7127 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.1503 7.9095 -1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2243 6.7753 -1.6084 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4195 6.0346 -1.2613 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6121 6.9451 -1.6054 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8453 8.5211 -1.0280 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.5183 5.7543 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9358 6.6166 0.9367 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1637 4.6758 0.7945 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4912 4.1864 0.5430 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4052 4.7587 1.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9508 5.5345 2.4932 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7611 4.4782 1.6306 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4689 2.6843 0.6242 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0101 2.0475 1.3947 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.1859 -1.0751 -0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.0393 0.1072 1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2032 -1.4580 1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1924 0.2624 4.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4614 -4.3061 5.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3943 -3.7105 1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4518 -4.0256 3.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2015 -5.2393 3.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7901 -4.2391 6.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0325 -1.6219 4.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2275 0.4905 3.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2128 0.8185 3.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5155 -6.8414 -2.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2054 -5.7983 -4.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.2263 -3.6735 -3.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6641 -3.5326 -4.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6570 0.2025 -1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1696 4.2034 -0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5512 5.8004 -1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3268 5.1424 -3.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1747 4.7292 -4.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9248 7.8493 -5.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7883 6.0901 -6.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7549 10.5826 -0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5516 9.3043 1.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4864 5.1725 -1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8200 6.9678 -2.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6271 4.1356 1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9091 4.4590 -0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4695 5.2131 1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4195 2.2123 -0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5908 2.3145 1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
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10 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
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95 97 1 0 0 0 0
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59 2 1 0 0 0 0
65 61 1 0 0 0 0
70 66 1 0 0 0 0
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34 30 1 0 0 0 0
48 43 1 0 0 0 0
58 54 1 0 0 0 0
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3102 1 0 0 0 0
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10106 1 1 0 0 0
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13111 1 0 0 0 0
13112 1 0 0 0 0
14113 1 0 0 0 0
14114 1 0 0 0 0
15115 1 0 0 0 0
15116 1 0 0 0 0
16117 1 0 0 0 0
20118 1 0 0 0 0
20119 1 0 0 0 0
20120 1 0 0 0 0
21121 1 0 0 0 0
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26123 1 0 0 0 0
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27126 1 0 0 0 0
30127 1 6 0 0 0
31128 1 0 0 0 0
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35130 1 6 0 0 0
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36132 1 0 0 0 0
38133 1 0 0 0 0
38134 1 0 0 0 0
40135 1 0 0 0 0
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50139 1 0 0 0 0
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50141 1 0 0 0 0
51142 1 0 0 0 0
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98165 1 0 0 0 0
98166 1 0 0 0 0
M END
3D MOL for NP0012965 (Cyclothiazomycin C)
RDKit 3D
166175 0 0 0 0 0 0 0 0999 V2000
-0.6477 -2.0330 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3900 -3.0770 -0.8579 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0008 -4.3252 -0.5030 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7882 -5.1510 -1.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4234 -6.3684 -1.4839 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0244 -4.7299 -2.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8937 -3.4324 -2.6618 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4099 -2.2208 -2.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7201 -1.1798 -2.3761 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7288 -2.0324 -1.5128 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8407 -2.6600 -2.3291 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1451 -2.4553 -1.5951 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2987 -3.0847 -2.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5656 -2.8353 -1.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7716 -1.3881 -1.4354 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9875 -0.6110 -1.4816 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4423 0.1800 -0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4025 0.9985 -0.7533 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0171 0.2474 0.9567 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0757 -0.3828 1.8216 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7069 -0.3145 1.1628 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0693 -0.5137 2.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9317 0.0355 2.6577 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5888 -1.3307 3.5255 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5761 -0.7578 4.7471 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0568 -1.4205 5.9773 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0872 -2.6577 3.3883 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4021 -3.7682 2.8133 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0089 -4.3460 1.8352 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1120 -4.3163 3.2059 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1170 -4.9684 4.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2795 -5.0734 4.7697 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0767 -3.8365 3.5243 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0537 -3.3957 3.1708 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3760 -3.3579 2.9745 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4555 -4.1506 3.6744 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4691 -3.9869 5.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4682 -1.9485 3.1665 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9977 -0.9115 2.3722 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0026 -0.1290 1.9439 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4510 -0.7099 2.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3475 0.0041 2.8184 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6878 0.1890 2.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1693 -0.3005 1.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2264 -1.0027 0.5216 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9729 -1.2252 0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2206 -2.0978 -0.1264 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7561 -1.7249 -1.4905 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5041 -3.4809 0.0942 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1083 -4.6178 -0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9372 -5.6372 -0.4146 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0006 -4.9061 -1.4932 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2923 -6.0574 -2.4436 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2700 -5.5424 -3.8392 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1967 -4.0370 -3.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5067 -3.8884 -2.3647 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5101 -2.9453 -2.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3525 -1.9278 -2.7332 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4632 -0.1619 0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5994 0.9120 -0.2976 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6611 1.1333 -0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6851 0.2150 -0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0063 -0.9112 0.1977 S 0 0 0 0 0 0 0 0 0 0 0 0
8.6116 2.3719 -1.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4931 2.7191 -2.4098 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2292 4.1390 -2.0963 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4020 4.9171 -2.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7262 3.6665 -2.2989 S 0 0 0 0 0 0 0 0 0 0 0 0
5.9388 4.4346 -2.7524 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9158 3.9182 -2.1746 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7061 5.1951 -3.9071 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0838 6.5444 -4.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6326 6.8383 -5.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8605 7.6503 -3.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7802 7.7632 -2.4611 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6230 8.7567 -1.6294 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6711 9.6749 -1.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7626 9.0241 -2.7002 S 0 0 0 0 0 0 0 0 0 0 0 0
3.3486 8.8220 -0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1925 8.3575 -1.2203 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1281 8.4683 -0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2996 9.1008 0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9642 9.4764 0.7127 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.1503 7.9095 -1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2243 6.7753 -1.6084 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4195 6.0346 -1.2613 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6121 6.9451 -1.6054 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8453 8.5211 -1.0280 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.5183 5.7543 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9358 6.6166 0.9367 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1637 4.6758 0.7945 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4912 4.1864 0.5430 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4052 4.7587 1.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9508 5.5345 2.4932 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7611 4.4782 1.6306 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4689 2.6843 0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0101 2.0475 1.3947 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.1859 -1.0751 -0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2670 -2.0209 0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8361 -4.6636 0.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8594 -4.7406 -1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2802 -5.4877 -2.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3418 -3.3801 -3.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7014 -2.4905 -0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6812 -3.7351 -2.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9568 -2.1582 -3.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4106 -1.4027 -1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1250 -3.0014 -0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4117 -2.5875 -3.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1788 -4.1764 -2.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4905 -3.2784 -0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4489 -3.2993 -2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6761 -0.9744 -2.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7005 -1.1951 -1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7945 -0.1223 -2.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9399 -0.1338 2.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0393 0.1072 1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2032 -1.4580 1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1666 -0.5973 0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1924 0.2624 4.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5650 -0.6778 6.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7746 -2.2197 5.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1614 -1.8438 6.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0833 -2.8207 3.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8225 -5.1848 2.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5554 -5.9662 4.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4614 -4.3061 5.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3943 -3.7105 1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4518 -4.0256 3.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2015 -5.2393 3.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7901 -4.2391 6.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6587 -5.6389 5.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0325 -1.6219 4.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2275 0.4905 3.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2128 0.8185 3.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1904 -1.7823 -0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0007 -1.5516 -2.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4766 -2.5157 -1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4141 -0.8058 -1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1399 -3.6386 0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1315 -5.2474 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2507 -6.5671 -2.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5155 -6.8414 -2.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2054 -5.7983 -4.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3787 -5.8724 -4.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2263 -3.6735 -3.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6641 -3.5326 -4.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6570 0.2025 -1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1696 4.2034 -0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5512 5.8004 -1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3268 5.1424 -3.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1747 4.7292 -4.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9248 7.8493 -5.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7883 6.0901 -6.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7549 10.5826 -0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5516 9.3043 1.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4864 5.1725 -1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4713 6.7692 -0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8200 6.9678 -2.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6271 4.1356 1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9091 4.4590 -0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4695 5.2131 1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4195 2.2123 -0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5908 2.3145 1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
10 16 1 0
16 17 1 0
17 18 2 0
17 19 1 0
19 20 1 1
19 21 1 0
21 22 1 0
22 23 2 0
22 24 1 0
24 25 2 0
25 26 1 0
24 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 2 0
33 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
37 39 2 0
35 40 1 0
40 41 1 0
41 42 2 0
41 43 1 0
43 44 2 0
44 45 1 0
45 46 2 0
46 47 1 0
47 48 2 0
48 49 1 0
49 50 1 0
49 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 2 0
46 61 1 0
61 62 2 0
62 63 1 0
63 64 2 0
64 65 1 0
63 66 1 0
66 67 2 0
67 68 1 0
68 69 1 0
69 70 1 0
68 71 1 0
71 72 2 0
71 73 1 0
73 74 1 0
74 75 2 3
74 76 1 0
76 77 2 0
77 78 1 0
78 79 2 0
79 80 1 0
78 81 1 0
81 82 2 0
82 83 1 0
83 84 2 0
84 85 1 0
83 86 1 0
86 87 2 0
87 88 1 0
88 89 1 0
89 90 1 0
88 91 1 0
91 92 2 0
91 93 1 0
93 94 1 0
94 95 1 0
95 96 2 0
95 97 1 0
94 98 1 0
98 99 1 0
59 2 1 0
65 61 1 0
70 66 1 0
80 76 1 0
85 81 1 0
90 86 1 0
99 19 1 0
34 30 1 0
48 43 1 0
58 54 1 0
1100 1 0
1101 1 0
3102 1 0
6103 1 0
6104 1 0
7105 1 0
10106 1 1
11107 1 0
11108 1 0
12109 1 0
12110 1 0
13111 1 0
13112 1 0
14113 1 0
14114 1 0
15115 1 0
15116 1 0
16117 1 0
20118 1 0
20119 1 0
20120 1 0
21121 1 0
25122 1 0
26123 1 0
26124 1 0
26125 1 0
27126 1 0
30127 1 6
31128 1 0
31129 1 0
35130 1 6
36131 1 0
36132 1 0
38133 1 0
38134 1 0
40135 1 0
44136 1 0
45137 1 0
49138 1 6
50139 1 0
50140 1 0
50141 1 0
51142 1 0
54143 1 1
55144 1 0
55145 1 0
56146 1 0
56147 1 0
57148 1 0
57149 1 0
64150 1 0
68151 1 1
69152 1 0
69153 1 0
73154 1 0
75155 1 0
75156 1 0
79157 1 0
84158 1 0
88159 1 6
89160 1 0
89161 1 0
93162 1 0
94163 1 6
97164 1 0
98165 1 0
98166 1 0
M END
3D SDF for NP0012965 (Cyclothiazomycin C)
Mrv1652307012122013D
166175 0 0 0 0 999 V2000
-0.6477 -2.0330 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3900 -3.0770 -0.8579 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0008 -4.3252 -0.5030 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7882 -5.1510 -1.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4234 -6.3684 -1.4839 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0244 -4.7299 -2.0361 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8937 -3.4324 -2.6618 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4099 -2.2208 -2.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7201 -1.1798 -2.3761 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7288 -2.0324 -1.5128 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8407 -2.6600 -2.3291 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1451 -2.4553 -1.5951 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2987 -3.0847 -2.3912 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5656 -2.8353 -1.5953 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7716 -1.3881 -1.4354 N 0 0 1 0 0 0 0 0 0 0 0 0
-4.9875 -0.6110 -1.4816 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4423 0.1800 -0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4025 0.9985 -0.7533 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0171 0.2474 0.9567 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0757 -0.3828 1.8216 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7069 -0.3145 1.1628 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0693 -0.5137 2.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9317 0.0355 2.6577 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5888 -1.3307 3.5255 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5761 -0.7578 4.7471 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0568 -1.4205 5.9773 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0872 -2.6577 3.3883 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4021 -3.7682 2.8133 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0089 -4.3460 1.8352 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1120 -4.3163 3.2059 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1170 -4.9684 4.6030 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2795 -5.0734 4.7697 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0767 -3.8365 3.5243 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0537 -3.3957 3.1708 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3760 -3.3579 2.9745 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4555 -4.1506 3.6744 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4691 -3.9869 5.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3795 -4.6619 5.9813 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6428 -3.2159 5.6952 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4682 -1.9485 3.1665 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9977 -0.9115 2.3722 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0026 -0.1290 1.9439 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4510 -0.7099 2.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3475 0.0041 2.8184 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6878 0.1890 2.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1693 -0.3005 1.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2264 -1.0027 0.5216 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9729 -1.2252 0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2206 -2.0978 -0.1264 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7561 -1.7249 -1.4905 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5041 -3.4809 0.0942 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1083 -4.6178 -0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9372 -5.6372 -0.4146 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0006 -4.9061 -1.4932 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2923 -6.0574 -2.4436 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2700 -5.5424 -3.8392 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1967 -4.0370 -3.6674 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5067 -3.8884 -2.3647 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5101 -2.9453 -2.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3525 -1.9278 -2.7332 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4632 -0.1619 0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5994 0.9120 -0.2976 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6611 1.1333 -0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6851 0.2150 -0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0063 -0.9112 0.1977 S 0 0 0 0 0 0 0 0 0 0 0 0
8.6116 2.3719 -1.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4931 2.7191 -2.4098 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2292 4.1390 -2.0963 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4020 4.9171 -2.6514 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7262 3.6665 -2.2989 S 0 0 0 0 0 0 0 0 0 0 0 0
5.9388 4.4346 -2.7524 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9158 3.9182 -2.1746 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7061 5.1951 -3.9071 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0838 6.5444 -4.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6326 6.8383 -5.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8605 7.6503 -3.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7802 7.7632 -2.4611 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6230 8.7567 -1.6294 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6711 9.6749 -1.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7626 9.0241 -2.7002 S 0 0 0 0 0 0 0 0 0 0 0 0
3.3486 8.8220 -0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1925 8.3575 -1.2203 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1281 8.4683 -0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2996 9.1008 0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9642 9.4764 0.7127 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.1503 7.9095 -1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2243 6.7753 -1.6084 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4195 6.0346 -1.2613 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6121 6.9451 -1.6054 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8453 8.5211 -1.0280 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.5183 5.7543 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9358 6.6166 0.9367 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1637 4.6758 0.7945 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4912 4.1864 0.5430 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4052 4.7587 1.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9508 5.5345 2.4932 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7611 4.4782 1.6306 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4689 2.6843 0.6242 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0101 2.0475 1.3947 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.1859 -1.0751 -0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2670 -2.0209 0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8361 -4.6636 0.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8594 -4.7406 -1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2802 -5.4877 -2.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3418 -3.3801 -3.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7014 -2.4905 -0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6812 -3.7351 -2.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9568 -2.1582 -3.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4106 -1.4027 -1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1250 -3.0014 -0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4117 -2.5875 -3.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1788 -4.1764 -2.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4905 -3.2784 -0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4489 -3.2993 -2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6761 -0.9744 -2.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7005 -1.1951 -1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7945 -0.1223 -2.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9399 -0.1338 2.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0393 0.1072 1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2032 -1.4580 1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1666 -0.5973 0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1924 0.2624 4.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5650 -0.6778 6.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7746 -2.2197 5.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1614 -1.8438 6.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0833 -2.8207 3.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8225 -5.1848 2.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5554 -5.9662 4.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4614 -4.3061 5.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3943 -3.7105 1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4518 -4.0256 3.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2015 -5.2393 3.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7901 -4.2391 6.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6587 -5.6389 5.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0325 -1.6219 4.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2275 0.4905 3.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2128 0.8185 3.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1904 -1.7823 -0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0007 -1.5516 -2.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4766 -2.5157 -1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4141 -0.8058 -1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1399 -3.6386 0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1315 -5.2474 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2507 -6.5671 -2.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5155 -6.8414 -2.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2054 -5.7983 -4.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3787 -5.8724 -4.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2263 -3.6735 -3.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6641 -3.5326 -4.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6570 0.2025 -1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1696 4.2034 -0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5512 5.8004 -1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3268 5.1424 -3.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1747 4.7292 -4.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9248 7.8493 -5.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7883 6.0901 -6.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7549 10.5826 -0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5516 9.3043 1.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4864 5.1725 -1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4713 6.7692 -0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8200 6.9678 -2.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6271 4.1356 1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9091 4.4590 -0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4695 5.2131 1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4195 2.2123 -0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5908 2.3145 1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
10 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
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19 21 1 0 0 0 0
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22 24 1 0 0 0 0
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41 42 2 0 0 0 0
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43 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
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47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
46 61 1 0 0 0 0
61 62 2 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
64 65 1 0 0 0 0
63 66 1 0 0 0 0
66 67 2 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
68 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 2 3 0 0 0
74 76 1 0 0 0 0
76 77 2 0 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
79 80 1 0 0 0 0
78 81 1 0 0 0 0
81 82 2 0 0 0 0
82 83 1 0 0 0 0
83 84 2 0 0 0 0
84 85 1 0 0 0 0
83 86 1 0 0 0 0
86 87 2 0 0 0 0
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89 90 1 0 0 0 0
88 91 1 0 0 0 0
91 92 2 0 0 0 0
91 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 2 0 0 0 0
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94 98 1 0 0 0 0
98 99 1 0 0 0 0
59 2 1 0 0 0 0
65 61 1 0 0 0 0
70 66 1 0 0 0 0
80 76 1 0 0 0 0
85 81 1 0 0 0 0
90 86 1 0 0 0 0
99 19 1 0 0 0 0
34 30 1 0 0 0 0
48 43 1 0 0 0 0
58 54 1 0 0 0 0
1100 1 0 0 0 0
1101 1 0 0 0 0
3102 1 0 0 0 0
6103 1 0 0 0 0
6104 1 0 0 0 0
7105 1 0 0 0 0
10106 1 1 0 0 0
11107 1 0 0 0 0
11108 1 0 0 0 0
12109 1 0 0 0 0
12110 1 0 0 0 0
13111 1 0 0 0 0
13112 1 0 0 0 0
14113 1 0 0 0 0
14114 1 0 0 0 0
15115 1 0 0 0 0
15116 1 0 0 0 0
16117 1 0 0 0 0
20118 1 0 0 0 0
20119 1 0 0 0 0
20120 1 0 0 0 0
21121 1 0 0 0 0
25122 1 0 0 0 0
26123 1 0 0 0 0
26124 1 0 0 0 0
26125 1 0 0 0 0
27126 1 0 0 0 0
30127 1 6 0 0 0
31128 1 0 0 0 0
31129 1 0 0 0 0
35130 1 6 0 0 0
36131 1 0 0 0 0
36132 1 0 0 0 0
38133 1 0 0 0 0
38134 1 0 0 0 0
40135 1 0 0 0 0
44136 1 0 0 0 0
45137 1 0 0 0 0
49138 1 6 0 0 0
50139 1 0 0 0 0
50140 1 0 0 0 0
50141 1 0 0 0 0
51142 1 0 0 0 0
54143 1 1 0 0 0
55144 1 0 0 0 0
55145 1 0 0 0 0
56146 1 0 0 0 0
56147 1 0 0 0 0
57148 1 0 0 0 0
57149 1 0 0 0 0
64150 1 0 0 0 0
68151 1 1 0 0 0
69152 1 0 0 0 0
69153 1 0 0 0 0
73154 1 0 0 0 0
75155 1 0 0 0 0
75156 1 0 0 0 0
79157 1 0 0 0 0
84158 1 0 0 0 0
88159 1 6 0 0 0
89160 1 0 0 0 0
89161 1 0 0 0 0
93162 1 0 0 0 0
94163 1 6 0 0 0
97164 1 0 0 0 0
98165 1 0 0 0 0
98166 1 0 0 0 0
M END
> <DATABASE_ID>
NP0012965
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])N([H])C(=O)[C@]2([H])N=C(SC2([H])[H])C2=C([H])SC(=N2)C2=C([H])SC(=N2)C(=C([H])[H])N([H])C(=O)[C@@]2([H])N=C(SC2([H])[H])C2=C([H])SC(=N2)C2=C([H])C([H])=C3C(=N2)[C@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)C(=C([H])[H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@](SC1([H])[H])(N([H])C(=O)\C(N([H])C(=O)[C@@]1([H])N=C(SC1([H])[H])[C@@]([H])(N([H])C3=O)C([H])([H])C(=O)N([H])[H])=C(/[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C60H67N19O13S7/c1-6-29-49(87)78-60(5)59(92)77-30(10-7-8-14-61)45(83)63-17-42(81)64-27(4)57(89)79-15-9-11-40(79)50(88)65-25(2)43-28(44(82)69-32(16-41(62)80)53-71-34(19-94-53)47(85)68-29)12-13-31(67-43)52-75-37(22-97-52)54-72-33(18-95-54)46(84)66-26(3)51-74-36(21-93-51)56-76-38(23-98-56)55-73-35(20-96-55)48(86)70-39(24-99-60)58(90)91/h6,12-13,21-23,25,30,32-35,39-40H,3-4,7-11,14-20,24,61H2,1-2,5H3,(H2,62,80)(H,63,83)(H,64,81)(H,65,88)(H,66,84)(H,68,85)(H,69,82)(H,70,86)(H,77,92)(H,78,87)(H,90,91)/b29-6-/t25-,30+,32+,33+,34+,35-,39+,40+,60+/m1/s1
> <INCHI_KEY>
ZUDMXUJOZNUCIR-XRARMUINSA-N
> <FORMULA>
C60H67N19O13S7
> <MOLECULAR_WEIGHT>
1486.74
> <EXACT_MASS>
1485.321071511
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
166
> <JCHEM_AVERAGE_POLARIZABILITY>
149.53281220822066
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(12R,27S,30R,33S,36S,48S,51R,55S,59R,62Z)-36-(4-aminobutyl)-55-(carbamoylmethyl)-62-ethylidene-33,51-dimethyl-15,42-dimethylidene-13,28,34,37,40,43,49,53,60,63-decaoxo-6,10,17,21,25,32,57-heptathia-14,29,35,38,41,44,50,54,61,64,65,66,67,68,69,70,71-heptadecaazadecacyclo[31.19.12.1^{4,52}.1^{5,8}.1^{9,12}.1^{16,19}.1^{20,23}.1^{24,27}.1^{56,59}.0^{44,48}]henheptaconta-1,3,5(71),7,9(70),16(69),18,20(68),22,24(67),52(66),56(65)-dodecaene-30-carboxylic acid
> <ALOGPS_LOGP>
1.43
> <JCHEM_LOGP>
-3.829758291883425
> <ALOGPS_LOGS>
-5.00
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.34841000530901
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4626325516136096
> <JCHEM_PKA_STRONGEST_BASIC>
10.16779881969124
> <JCHEM_POLAR_SURFACE_AREA>
477.2599999999999
> <JCHEM_REFRACTIVITY>
390.30210000000017
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.50e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(12R,27S,30R,33S,36S,48S,51R,55S,59R,62Z)-36-(4-aminobutyl)-55-(carbamoylmethyl)-62-ethylidene-33,51-dimethyl-15,42-dimethylidene-13,28,34,37,40,43,49,53,60,63-decaoxo-6,10,17,21,25,32,57-heptathia-14,29,35,38,41,44,50,54,61,64,65,66,67,68,69,70,71-heptadecaazadecacyclo[31.19.12.1^{4,52}.1^{5,8}.1^{9,12}.1^{16,19}.1^{20,23}.1^{24,27}.1^{56,59}.0^{44,48}]henheptaconta-1,3,5(71),7,9(70),16(69),18,20(68),22,24(67),52(66),56(65)-dodecaene-30-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0012965 (Cyclothiazomycin C)
RDKit 3D
166175 0 0 0 0 0 0 0 0999 V2000
-0.6477 -2.0330 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3900 -3.0770 -0.8579 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0008 -4.3252 -0.5030 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7882 -5.1510 -1.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4234 -6.3684 -1.4839 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0244 -4.7299 -2.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8937 -3.4324 -2.6618 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4099 -2.2208 -2.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7201 -1.1798 -2.3761 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7288 -2.0324 -1.5128 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8407 -2.6600 -2.3291 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1451 -2.4553 -1.5951 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2987 -3.0847 -2.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5656 -2.8353 -1.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7716 -1.3881 -1.4354 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9875 -0.6110 -1.4816 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4423 0.1800 -0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4025 0.9985 -0.7533 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0171 0.2474 0.9567 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0757 -0.3828 1.8216 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7069 -0.3145 1.1628 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0693 -0.5137 2.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9317 0.0355 2.6577 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5888 -1.3307 3.5255 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5761 -0.7578 4.7471 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0568 -1.4205 5.9773 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0872 -2.6577 3.3883 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4021 -3.7682 2.8133 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0089 -4.3460 1.8352 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1120 -4.3163 3.2059 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1170 -4.9684 4.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2795 -5.0734 4.7697 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0767 -3.8365 3.5243 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0537 -3.3957 3.1708 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3760 -3.3579 2.9745 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4555 -4.1506 3.6744 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4691 -3.9869 5.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3795 -4.6619 5.9813 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6428 -3.2159 5.6952 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4682 -1.9485 3.1665 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9977 -0.9115 2.3722 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0026 -0.1290 1.9439 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4510 -0.7099 2.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3475 0.0041 2.8184 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6878 0.1890 2.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1693 -0.3005 1.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2264 -1.0027 0.5216 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9729 -1.2252 0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2206 -2.0978 -0.1264 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7561 -1.7249 -1.4905 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5041 -3.4809 0.0942 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1083 -4.6178 -0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9372 -5.6372 -0.4146 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0006 -4.9061 -1.4932 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2923 -6.0574 -2.4436 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2700 -5.5424 -3.8392 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1967 -4.0370 -3.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5067 -3.8884 -2.3647 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5101 -2.9453 -2.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3525 -1.9278 -2.7332 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4632 -0.1619 0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5994 0.9120 -0.2976 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6611 1.1333 -0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6851 0.2150 -0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0063 -0.9112 0.1977 S 0 0 0 0 0 0 0 0 0 0 0 0
8.6116 2.3719 -1.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4931 2.7191 -2.4098 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2292 4.1390 -2.0963 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4020 4.9171 -2.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7262 3.6665 -2.2989 S 0 0 0 0 0 0 0 0 0 0 0 0
5.9388 4.4346 -2.7524 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9158 3.9182 -2.1746 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7061 5.1951 -3.9071 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0838 6.5444 -4.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6326 6.8383 -5.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8605 7.6503 -3.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7802 7.7632 -2.4611 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6230 8.7567 -1.6294 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6711 9.6749 -1.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7626 9.0241 -2.7002 S 0 0 0 0 0 0 0 0 0 0 0 0
3.3486 8.8220 -0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1925 8.3575 -1.2203 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1281 8.4683 -0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2996 9.1008 0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9642 9.4764 0.7127 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.1503 7.9095 -1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2243 6.7753 -1.6084 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4195 6.0346 -1.2613 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6121 6.9451 -1.6054 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8453 8.5211 -1.0280 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.5183 5.7543 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9358 6.6166 0.9367 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1637 4.6758 0.7945 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4912 4.1864 0.5430 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4052 4.7587 1.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9508 5.5345 2.4932 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7611 4.4782 1.6306 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4689 2.6843 0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0101 2.0475 1.3947 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.1859 -1.0751 -0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2670 -2.0209 0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8361 -4.6636 0.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8594 -4.7406 -1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2802 -5.4877 -2.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3418 -3.3801 -3.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7014 -2.4905 -0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6812 -3.7351 -2.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9568 -2.1582 -3.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4106 -1.4027 -1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1250 -3.0014 -0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4117 -2.5875 -3.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1788 -4.1764 -2.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4905 -3.2784 -0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4489 -3.2993 -2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6761 -0.9744 -2.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0325 -1.6219 4.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6641 -3.5326 -4.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6570 0.2025 -1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1696 4.2034 -0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5512 5.8004 -1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3268 5.1424 -3.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1747 4.7292 -4.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9248 7.8493 -5.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7883 6.0901 -6.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7549 10.5826 -0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5516 9.3043 1.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4864 5.1725 -1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4713 6.7692 -0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6271 4.1356 1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9091 4.4590 -0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4695 5.2131 1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4195 2.2123 -0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5908 2.3145 1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
4 5 2 0
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6 7 1 0
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17 18 2 0
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98165 1 0
98166 1 0
M END
PDB for NP0012965 (Cyclothiazomycin C)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 -0.648 -2.033 -0.089 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.390 -3.077 -0.858 0.00 0.00 C+0 HETATM 3 N UNK 0 -1.001 -4.325 -0.503 0.00 0.00 N+0 HETATM 4 C UNK 0 -1.788 -5.151 -1.326 0.00 0.00 C+0 HETATM 5 O UNK 0 -1.423 -6.368 -1.484 0.00 0.00 O+0 HETATM 6 C UNK 0 -3.024 -4.730 -2.036 0.00 0.00 C+0 HETATM 7 N UNK 0 -2.894 -3.432 -2.662 0.00 0.00 N+0 HETATM 8 C UNK 0 -3.410 -2.221 -2.203 0.00 0.00 C+0 HETATM 9 O UNK 0 -2.720 -1.180 -2.376 0.00 0.00 O+0 HETATM 10 C UNK 0 -4.729 -2.032 -1.513 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.841 -2.660 -2.329 0.00 0.00 C+0 HETATM 12 C UNK 0 -7.145 -2.455 -1.595 0.00 0.00 C+0 HETATM 13 C UNK 0 -8.299 -3.085 -2.391 0.00 0.00 C+0 HETATM 14 C UNK 0 -9.566 -2.835 -1.595 0.00 0.00 C+0 HETATM 15 N UNK 0 -9.772 -1.388 -1.435 0.00 0.00 N+0 HETATM 16 N UNK 0 -4.987 -0.611 -1.482 0.00 0.00 N+0 HETATM 17 C UNK 0 -5.442 0.180 -0.440 0.00 0.00 C+0 HETATM 18 O UNK 0 -6.402 0.999 -0.753 0.00 0.00 O+0 HETATM 19 C UNK 0 -5.017 0.247 0.957 0.00 0.00 C+0 HETATM 20 C UNK 0 -6.076 -0.383 1.822 0.00 0.00 C+0 HETATM 21 N UNK 0 -3.707 -0.315 1.163 0.00 0.00 N+0 HETATM 22 C UNK 0 -3.069 -0.514 2.407 0.00 0.00 C+0 HETATM 23 O UNK 0 -1.932 0.036 2.658 0.00 0.00 O+0 HETATM 24 C UNK 0 -3.589 -1.331 3.526 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.576 -0.758 4.747 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.057 -1.421 5.977 0.00 0.00 C+0 HETATM 27 N UNK 0 -4.087 -2.658 3.388 0.00 0.00 N+0 HETATM 28 C UNK 0 -3.402 -3.768 2.813 0.00 0.00 C+0 HETATM 29 O UNK 0 -4.009 -4.346 1.835 0.00 0.00 O+0 HETATM 30 C UNK 0 -2.112 -4.316 3.206 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.117 -4.968 4.603 0.00 0.00 C+0 HETATM 32 S UNK 0 -0.280 -5.073 4.770 0.00 0.00 S+0 HETATM 33 C UNK 0 0.077 -3.837 3.524 0.00 0.00 C+0 HETATM 34 N UNK 0 -1.054 -3.396 3.171 0.00 0.00 N+0 HETATM 35 C UNK 0 1.376 -3.358 2.974 0.00 0.00 C+0 HETATM 36 C UNK 0 2.455 -4.151 3.674 0.00 0.00 C+0 HETATM 37 C UNK 0 2.469 -3.987 5.134 0.00 0.00 C+0 HETATM 38 N UNK 0 3.380 -4.662 5.981 0.00 0.00 N+0 HETATM 39 O UNK 0 1.643 -3.216 5.695 0.00 0.00 O+0 HETATM 40 N UNK 0 1.468 -1.948 3.167 0.00 0.00 N+0 HETATM 41 C UNK 0 1.998 -0.912 2.372 0.00 0.00 C+0 HETATM 42 O UNK 0 1.003 -0.129 1.944 0.00 0.00 O+0 HETATM 43 C UNK 0 3.451 -0.710 2.060 0.00 0.00 C+0 HETATM 44 C UNK 0 4.348 0.004 2.818 0.00 0.00 C+0 HETATM 45 C UNK 0 5.688 0.189 2.368 0.00 0.00 C+0 HETATM 46 C UNK 0 6.169 -0.301 1.213 0.00 0.00 C+0 HETATM 47 N UNK 0 5.226 -1.003 0.522 0.00 0.00 N+0 HETATM 48 C UNK 0 3.973 -1.225 0.854 0.00 0.00 C+0 HETATM 49 C UNK 0 3.221 -2.098 -0.126 0.00 0.00 C+0 HETATM 50 C UNK 0 3.756 -1.725 -1.490 0.00 0.00 C+0 HETATM 51 N UNK 0 3.504 -3.481 0.094 0.00 0.00 N+0 HETATM 52 C UNK 0 3.108 -4.618 -0.611 0.00 0.00 C+0 HETATM 53 O UNK 0 3.937 -5.637 -0.415 0.00 0.00 O+0 HETATM 54 C UNK 0 2.001 -4.906 -1.493 0.00 0.00 C+0 HETATM 55 C UNK 0 2.292 -6.057 -2.444 0.00 0.00 C+0 HETATM 56 C UNK 0 2.270 -5.542 -3.839 0.00 0.00 C+0 HETATM 57 C UNK 0 2.197 -4.037 -3.667 0.00 0.00 C+0 HETATM 58 N UNK 0 1.507 -3.888 -2.365 0.00 0.00 N+0 HETATM 59 C UNK 0 0.510 -2.945 -2.026 0.00 0.00 C+0 HETATM 60 O UNK 0 0.353 -1.928 -2.733 0.00 0.00 O+0 HETATM 61 C UNK 0 7.463 -0.162 0.487 0.00 0.00 C+0 HETATM 62 N UNK 0 7.599 0.912 -0.298 0.00 0.00 N+0 HETATM 63 C UNK 0 8.661 1.133 -0.986 0.00 0.00 C+0 HETATM 64 C UNK 0 9.685 0.215 -0.896 0.00 0.00 C+0 HETATM 65 S UNK 0 9.006 -0.911 0.198 0.00 0.00 S+0 HETATM 66 C UNK 0 8.612 2.372 -1.816 0.00 0.00 C+0 HETATM 67 N UNK 0 7.493 2.719 -2.410 0.00 0.00 N+0 HETATM 68 C UNK 0 7.229 4.139 -2.096 0.00 0.00 C+0 HETATM 69 C UNK 0 8.402 4.917 -2.651 0.00 0.00 C+0 HETATM 70 S UNK 0 9.726 3.667 -2.299 0.00 0.00 S+0 HETATM 71 C UNK 0 5.939 4.435 -2.752 0.00 0.00 C+0 HETATM 72 O UNK 0 4.916 3.918 -2.175 0.00 0.00 O+0 HETATM 73 N UNK 0 5.706 5.195 -3.907 0.00 0.00 N+0 HETATM 74 C UNK 0 6.084 6.544 -4.164 0.00 0.00 C+0 HETATM 75 C UNK 0 6.633 6.838 -5.327 0.00 0.00 C+0 HETATM 76 C UNK 0 5.861 7.650 -3.187 0.00 0.00 C+0 HETATM 77 N UNK 0 4.780 7.763 -2.461 0.00 0.00 N+0 HETATM 78 C UNK 0 4.623 8.757 -1.629 0.00 0.00 C+0 HETATM 79 C UNK 0 5.671 9.675 -1.569 0.00 0.00 C+0 HETATM 80 S UNK 0 6.763 9.024 -2.700 0.00 0.00 S+0 HETATM 81 C UNK 0 3.349 8.822 -0.832 0.00 0.00 C+0 HETATM 82 N UNK 0 2.192 8.357 -1.220 0.00 0.00 N+0 HETATM 83 C UNK 0 1.128 8.468 -0.466 0.00 0.00 C+0 HETATM 84 C UNK 0 1.300 9.101 0.757 0.00 0.00 C+0 HETATM 85 S UNK 0 2.964 9.476 0.713 0.00 0.00 S+0 HETATM 86 C UNK 0 -0.150 7.910 -1.011 0.00 0.00 C+0 HETATM 87 N UNK 0 -0.224 6.775 -1.608 0.00 0.00 N+0 HETATM 88 C UNK 0 -1.420 6.035 -1.261 0.00 0.00 C+0 HETATM 89 C UNK 0 -2.612 6.945 -1.605 0.00 0.00 C+0 HETATM 90 S UNK 0 -1.845 8.521 -1.028 0.00 0.00 S+0 HETATM 91 C UNK 0 -1.518 5.754 0.183 0.00 0.00 C+0 HETATM 92 O UNK 0 -0.936 6.617 0.937 0.00 0.00 O+0 HETATM 93 N UNK 0 -2.164 4.676 0.795 0.00 0.00 N+0 HETATM 94 C UNK 0 -3.491 4.186 0.543 0.00 0.00 C+0 HETATM 95 C UNK 0 -4.405 4.759 1.591 0.00 0.00 C+0 HETATM 96 O UNK 0 -3.951 5.535 2.493 0.00 0.00 O+0 HETATM 97 O UNK 0 -5.761 4.478 1.631 0.00 0.00 O+0 HETATM 98 C UNK 0 -3.469 2.684 0.624 0.00 0.00 C+0 HETATM 99 S UNK 0 -5.010 2.047 1.395 0.00 0.00 S+0 HETATM 100 H UNK 0 -0.186 -1.075 -0.352 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.267 -2.021 0.777 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.836 -4.664 0.498 0.00 0.00 H+0 HETATM 103 H UNK 0 -3.859 -4.741 -1.288 0.00 0.00 H+0 HETATM 104 H UNK 0 -3.280 -5.488 -2.774 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.342 -3.380 -3.574 0.00 0.00 H+0 HETATM 106 H UNK 0 -4.701 -2.490 -0.517 0.00 0.00 H+0 HETATM 107 H UNK 0 -5.681 -3.735 -2.407 0.00 0.00 H+0 HETATM 108 H UNK 0 -5.957 -2.158 -3.313 0.00 0.00 H+0 HETATM 109 H UNK 0 -7.411 -1.403 -1.491 0.00 0.00 H+0 HETATM 110 H UNK 0 -7.125 -3.001 -0.621 0.00 0.00 H+0 HETATM 111 H UNK 0 -8.412 -2.587 -3.371 0.00 0.00 H+0 HETATM 112 H UNK 0 -8.179 -4.176 -2.494 0.00 0.00 H+0 HETATM 113 H UNK 0 -9.491 -3.278 -0.578 0.00 0.00 H+0 HETATM 114 H UNK 0 -10.449 -3.299 -2.092 0.00 0.00 H+0 HETATM 115 H UNK 0 -9.676 -0.974 -2.391 0.00 0.00 H+0 HETATM 116 H UNK 0 -10.700 -1.195 -1.015 0.00 0.00 H+0 HETATM 117 H UNK 0 -4.795 -0.122 -2.414 0.00 0.00 H+0 HETATM 118 H UNK 0 -5.940 -0.134 2.903 0.00 0.00 H+0 HETATM 119 H UNK 0 -7.039 0.107 1.541 0.00 0.00 H+0 HETATM 120 H UNK 0 -6.203 -1.458 1.629 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.167 -0.597 0.299 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.192 0.262 4.907 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.565 -0.678 6.631 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.775 -2.220 5.790 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.161 -1.844 6.482 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.083 -2.821 3.761 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.823 -5.185 2.543 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.555 -5.966 4.567 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.461 -4.306 5.386 0.00 0.00 H+0 HETATM 130 H UNK 0 1.394 -3.711 1.918 0.00 0.00 H+0 HETATM 131 H UNK 0 3.452 -4.026 3.212 0.00 0.00 H+0 HETATM 132 H UNK 0 2.201 -5.239 3.488 0.00 0.00 H+0 HETATM 133 H UNK 0 3.790 -4.239 6.842 0.00 0.00 H+0 HETATM 134 H UNK 0 3.659 -5.639 5.731 0.00 0.00 H+0 HETATM 135 H UNK 0 1.032 -1.622 4.122 0.00 0.00 H+0 HETATM 136 H UNK 0 4.228 0.491 3.840 0.00 0.00 H+0 HETATM 137 H UNK 0 6.213 0.819 3.164 0.00 0.00 H+0 HETATM 138 H UNK 0 2.190 -1.782 -0.056 0.00 0.00 H+0 HETATM 139 H UNK 0 3.001 -1.552 -2.252 0.00 0.00 H+0 HETATM 140 H UNK 0 4.477 -2.516 -1.832 0.00 0.00 H+0 HETATM 141 H UNK 0 4.414 -0.806 -1.409 0.00 0.00 H+0 HETATM 142 H UNK 0 4.140 -3.639 0.971 0.00 0.00 H+0 HETATM 143 H UNK 0 1.131 -5.247 -0.880 0.00 0.00 H+0 HETATM 144 H UNK 0 3.251 -6.567 -2.169 0.00 0.00 H+0 HETATM 145 H UNK 0 1.516 -6.841 -2.352 0.00 0.00 H+0 HETATM 146 H UNK 0 3.205 -5.798 -4.374 0.00 0.00 H+0 HETATM 147 H UNK 0 1.379 -5.872 -4.417 0.00 0.00 H+0 HETATM 148 H UNK 0 3.226 -3.674 -3.513 0.00 0.00 H+0 HETATM 149 H UNK 0 1.664 -3.533 -4.475 0.00 0.00 H+0 HETATM 150 H UNK 0 10.657 0.203 -1.379 0.00 0.00 H+0 HETATM 151 H UNK 0 7.170 4.203 -0.995 0.00 0.00 H+0 HETATM 152 H UNK 0 8.551 5.800 -1.985 0.00 0.00 H+0 HETATM 153 H UNK 0 8.327 5.142 -3.706 0.00 0.00 H+0 HETATM 154 H UNK 0 5.175 4.729 -4.723 0.00 0.00 H+0 HETATM 155 H UNK 0 6.925 7.849 -5.540 0.00 0.00 H+0 HETATM 156 H UNK 0 6.788 6.090 -6.070 0.00 0.00 H+0 HETATM 157 H UNK 0 5.755 10.583 -0.945 0.00 0.00 H+0 HETATM 158 H UNK 0 0.552 9.304 1.542 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.486 5.173 -1.919 0.00 0.00 H+0 HETATM 160 H UNK 0 -3.471 6.769 -0.961 0.00 0.00 H+0 HETATM 161 H UNK 0 -2.820 6.968 -2.674 0.00 0.00 H+0 HETATM 162 H UNK 0 -1.627 4.136 1.542 0.00 0.00 H+0 HETATM 163 H UNK 0 -3.909 4.459 -0.433 0.00 0.00 H+0 HETATM 164 H UNK 0 -6.470 5.213 1.690 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.420 2.212 -0.381 0.00 0.00 H+0 HETATM 166 H UNK 0 -2.591 2.314 1.207 0.00 0.00 H+0 CONECT 1 2 100 101 CONECT 2 1 3 59 CONECT 3 2 4 102 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 103 104 CONECT 7 6 8 105 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 16 106 CONECT 11 10 12 107 108 CONECT 12 11 13 109 110 CONECT 13 12 14 111 112 CONECT 14 13 15 113 114 CONECT 15 14 115 116 CONECT 16 10 17 117 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 21 99 CONECT 20 19 118 119 120 CONECT 21 19 22 121 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 27 CONECT 25 24 26 122 CONECT 26 25 123 124 125 CONECT 27 24 28 126 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 34 127 CONECT 31 30 32 128 129 CONECT 32 31 33 CONECT 33 32 34 35 CONECT 34 33 30 CONECT 35 33 36 40 130 CONECT 36 35 37 131 132 CONECT 37 36 38 39 CONECT 38 37 133 134 CONECT 39 37 CONECT 40 35 41 135 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 48 CONECT 44 43 45 136 CONECT 45 44 46 137 CONECT 46 45 47 61 CONECT 47 46 48 CONECT 48 47 49 43 CONECT 49 48 50 51 138 CONECT 50 49 139 140 141 CONECT 51 49 52 142 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 58 143 CONECT 55 54 56 144 145 CONECT 56 55 57 146 147 CONECT 57 56 58 148 149 CONECT 58 57 59 54 CONECT 59 58 60 2 CONECT 60 59 CONECT 61 46 62 65 CONECT 62 61 63 CONECT 63 62 64 66 CONECT 64 63 65 150 CONECT 65 64 61 CONECT 66 63 67 70 CONECT 67 66 68 CONECT 68 67 69 71 151 CONECT 69 68 70 152 153 CONECT 70 69 66 CONECT 71 68 72 73 CONECT 72 71 CONECT 73 71 74 154 CONECT 74 73 75 76 CONECT 75 74 155 156 CONECT 76 74 77 80 CONECT 77 76 78 CONECT 78 77 79 81 CONECT 79 78 80 157 CONECT 80 79 76 CONECT 81 78 82 85 CONECT 82 81 83 CONECT 83 82 84 86 CONECT 84 83 85 158 CONECT 85 84 81 CONECT 86 83 87 90 CONECT 87 86 88 CONECT 88 87 89 91 159 CONECT 89 88 90 160 161 CONECT 90 89 86 CONECT 91 88 92 93 CONECT 92 91 CONECT 93 91 94 162 CONECT 94 93 95 98 163 CONECT 95 94 96 97 CONECT 96 95 CONECT 97 95 164 CONECT 98 94 99 165 166 CONECT 99 98 19 CONECT 100 1 CONECT 101 1 CONECT 102 3 CONECT 103 6 CONECT 104 6 CONECT 105 7 CONECT 106 10 CONECT 107 11 CONECT 108 11 CONECT 109 12 CONECT 110 12 CONECT 111 13 CONECT 112 13 CONECT 113 14 CONECT 114 14 CONECT 115 15 CONECT 116 15 CONECT 117 16 CONECT 118 20 CONECT 119 20 CONECT 120 20 CONECT 121 21 CONECT 122 25 CONECT 123 26 CONECT 124 26 CONECT 125 26 CONECT 126 27 CONECT 127 30 CONECT 128 31 CONECT 129 31 CONECT 130 35 CONECT 131 36 CONECT 132 36 CONECT 133 38 CONECT 134 38 CONECT 135 40 CONECT 136 44 CONECT 137 45 CONECT 138 49 CONECT 139 50 CONECT 140 50 CONECT 141 50 CONECT 142 51 CONECT 143 54 CONECT 144 55 CONECT 145 55 CONECT 146 56 CONECT 147 56 CONECT 148 57 CONECT 149 57 CONECT 150 64 CONECT 151 68 CONECT 152 69 CONECT 153 69 CONECT 154 73 CONECT 155 75 CONECT 156 75 CONECT 157 79 CONECT 158 84 CONECT 159 88 CONECT 160 89 CONECT 161 89 CONECT 162 93 CONECT 163 94 CONECT 164 97 CONECT 165 98 CONECT 166 98 MASTER 0 0 0 0 0 0 0 0 166 0 350 0 END SMILES for NP0012965 (Cyclothiazomycin C)[H]OC(=O)[C@@]1([H])N([H])C(=O)[C@]2([H])N=C(SC2([H])[H])C2=C([H])SC(=N2)C2=C([H])SC(=N2)C(=C([H])[H])N([H])C(=O)[C@@]2([H])N=C(SC2([H])[H])C2=C([H])SC(=N2)C2=C([H])C([H])=C3C(=N2)[C@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)C(=C([H])[H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@](SC1([H])[H])(N([H])C(=O)\C(N([H])C(=O)[C@@]1([H])N=C(SC1([H])[H])[C@@]([H])(N([H])C3=O)C([H])([H])C(=O)N([H])[H])=C(/[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H] INCHI for NP0012965 (Cyclothiazomycin C)InChI=1S/C60H67N19O13S7/c1-6-29-49(87)78-60(5)59(92)77-30(10-7-8-14-61)45(83)63-17-42(81)64-27(4)57(89)79-15-9-11-40(79)50(88)65-25(2)43-28(44(82)69-32(16-41(62)80)53-71-34(19-94-53)47(85)68-29)12-13-31(67-43)52-75-37(22-97-52)54-72-33(18-95-54)46(84)66-26(3)51-74-36(21-93-51)56-76-38(23-98-56)55-73-35(20-96-55)48(86)70-39(24-99-60)58(90)91/h6,12-13,21-23,25,30,32-35,39-40H,3-4,7-11,14-20,24,61H2,1-2,5H3,(H2,62,80)(H,63,83)(H,64,81)(H,65,88)(H,66,84)(H,68,85)(H,69,82)(H,70,86)(H,77,92)(H,78,87)(H,90,91)/b29-6-/t25-,30+,32+,33+,34+,35-,39+,40+,60+/m1/s1 3D Structure for NP0012965 (Cyclothiazomycin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C60H67N19O13S7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1486.7400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1485.32107 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (12R,27S,30R,33S,36S,48S,51R,55S,59R,62Z)-36-(4-aminobutyl)-55-(carbamoylmethyl)-62-ethylidene-33,51-dimethyl-15,42-dimethylidene-13,28,34,37,40,43,49,53,60,63-decaoxo-6,10,17,21,25,32,57-heptathia-14,29,35,38,41,44,50,54,61,64,65,66,67,68,69,70,71-heptadecaazadecacyclo[31.19.12.1^{4,52}.1^{5,8}.1^{9,12}.1^{16,19}.1^{20,23}.1^{24,27}.1^{56,59}.0^{44,48}]henheptaconta-1,3,5(71),7,9(70),16(69),18,20(68),22,24(67),52(66),56(65)-dodecaene-30-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (12R,27S,30R,33S,36S,48S,51R,55S,59R,62Z)-36-(4-aminobutyl)-55-(carbamoylmethyl)-62-ethylidene-33,51-dimethyl-15,42-dimethylidene-13,28,34,37,40,43,49,53,60,63-decaoxo-6,10,17,21,25,32,57-heptathia-14,29,35,38,41,44,50,54,61,64,65,66,67,68,69,70,71-heptadecaazadecacyclo[31.19.12.1^{4,52}.1^{5,8}.1^{9,12}.1^{16,19}.1^{20,23}.1^{24,27}.1^{56,59}.0^{44,48}]henheptaconta-1,3,5(71),7,9(70),16(69),18,20(68),22,24(67),52(66),56(65)-dodecaene-30-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C\C=C1/NC(=O)[C@@H]2CSC(=N2)[C@H](CC(N)=O)NC(=O)C2=C3N=C(C=C2)C2=NC(=CS2)C2=N[C@@H](CS2)C(=O)NC(=C)C2=NC(=CS2)C2=NC(=CS2)C2=N[C@H](CS2)C(=O)N[C@@H](CS[C@](C)(NC1=O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NC(=C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]3C)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H67N19O13S7/c1-6-29-49(87)78-60(5)59(92)77-30(10-7-8-14-61)45(83)63-17-42(81)64-27(4)57(89)79-15-9-11-40(79)50(88)65-25(2)43-28(44(82)69-32(16-41(62)80)53-71-34(19-94-53)47(85)68-29)12-13-31(67-43)52-75-37(22-97-52)54-72-33(18-95-54)46(84)66-26(3)51-74-36(21-93-51)56-76-38(23-98-56)55-73-35(20-96-55)48(86)70-39(24-99-60)58(90)91/h6,12-13,21-23,25,30,32-35,39-40H,3-4,7-11,14-20,24,61H2,1-2,5H3,(H2,62,80)(H,63,83)(H,64,81)(H,65,88)(H,66,84)(H,68,85)(H,69,82)(H,70,86)(H,77,92)(H,78,87)(H,90,91)/b29-6-/t25-,30+,32+,33+,34+,35-,39+,40+,60+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZUDMXUJOZNUCIR-XRARMUINSA-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 | NPA024844 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 130317475 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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