Showing NP-Card for Septocylindrin A (NP0006897)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:48:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:56:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0006897 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Septocylindrin A | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Septocylindrin A is found in Septocylindrium and Septocylindrium sp.. It was first documented in 2007 (PMID: 17288478). Based on a literature review very few articles have been published on (4S)-4-({1-hydroxy-2-[(1-hydroxy-2-{[(2S)-1-hydroxy-2-({hydroxy[(2S)-1-(2-{[(2S)-1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxy-2-{[(2S)-1-hydroxy-2-{[1-hydroxy-2-({hydroxy[(2R)-1-{2-[(1-hydroxyethylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl]methylidene}amino)-2-methylpropylidene]amino}propylidene]amino}-2-methylpropylidene)amino]propylidene]amino}-4-(C-hydroxycarbonimidoyl)butylidene]amino}-2-methylpropylidene)amino]-3-methylbutylidene]amino}-2-methylpropylidene)amino]ethylidene}amino)-4-methylpentylidene]amino}-2-methylpropanoyl)pyrrolidin-2-yl]methylidene}amino)-3-methylbutylidene]amino}-2-methylpropylidene)amino]-2-methylpropylidene}amino)-4-{[3-(C-hydroxycarbonimidoyl)-1-({1-[(2-hydroxyethyl)amino]-3-phenylpropan-2-yl}-C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}butanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0006897 (Septocylindrin A)
Mrv1652307012119073D
297299 0 0 0 0 999 V2000
1.5334 1.7806 3.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0006897 (Septocylindrin A)
RDKit 3D
297299 0 0 0 0 0 0 0 0999 V2000
1.5334 1.7806 3.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9713 1.1083 2.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5429 1.6013 1.1146 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.9493 -1.1161 0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.2918 0.5356 -0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9086 1.3929 0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4432 -3.7539 0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9762 -4.4613 1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.6509 -0.7630 -4.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.7507 -4.9825 -8.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4054 -5.3706 -10.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1040 -5.2455 -9.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.2318 -3.9721 -12.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.5397 -4.1213 -8.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.1619 0.7527 -4.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8303 1.9442 -5.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5010 3.1718 -5.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8853 3.4670 -4.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9377 3.0565 -1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2794 5.6175 -1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6039 4.4885 1.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3025 2.3020 1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8941 2.2668 3.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2815 1.6910 2.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4566 4.4928 1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0423 4.9844 3.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2915 5.8176 2.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3660 1.9751 4.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5359 3.7708 6.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0634 3.2315 5.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9425 2.0835 8.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.9707 -1.2275 10.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9360 0.2380 10.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0084 0.3191 10.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8924 -0.9121 12.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7026 0.6649 12.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1302 0.5741 13.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1133 2.4200 10.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2586 2.5637 10.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3240 2.4814 11.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9965 -2.4088 7.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1155 -3.4879 9.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2243 4.4085 0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4942 6.4150 1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8499 7.2944 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1642 6.3947 0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7018 5.1215 -1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2045 6.6853 -0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0435 6.1353 -2.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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55140 1 0
140141 1 0
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86 82 1 0
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141294 1 0
142295 1 0
142296 1 0
142297 1 0
M END
3D SDF for NP0006897 (Septocylindrin A)
Mrv1652307012119073D
297299 0 0 0 0 999 V2000
1.5334 1.7806 3.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9713 1.1083 2.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5429 1.6013 1.1146 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8310 -0.0294 2.2396 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2445 -0.6509 1.0016 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9493 -1.1161 0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9319 0.3967 0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0596 -1.8499 1.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2642 -2.1638 2.4402 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6329 -2.6859 0.2549 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3878 -3.8964 0.4990 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0993 -4.7841 -0.7160 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0384 -3.9843 -1.5043 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5952 -2.5534 -1.1766 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9363 -2.5942 -1.8395 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0079 -2.8540 -1.3020 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9284 -2.2966 -3.2359 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1440 -2.3413 -3.9946 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2430 -1.4404 -3.4627 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6617 -3.7571 -3.9715 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9098 -1.9297 -5.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8273 -1.3810 -5.7067 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8649 -2.1354 -6.4290 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6529 -1.7372 -7.7941 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8207 -1.7117 -8.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5434 -2.5370 -8.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8768 -3.2475 -7.5639 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1911 -2.5588 -9.7766 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0276 -3.3606 -10.1992 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1076 -4.7853 -9.7605 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1417 -3.4169 -11.7417 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8083 -2.6693 -9.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8077 -1.3972 -10.1251 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6354 -3.1325 -9.2571 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5043 -2.2674 -8.9790 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2014 -2.9235 -8.8599 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7807 -1.5103 -7.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8510 -1.7924 -7.1242 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8470 -0.5899 -7.2263 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8168 0.2639 -6.0943 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0654 -0.3406 -5.0047 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4962 -1.6987 -4.6058 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3448 -2.3176 -3.5748 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0734 -3.6041 -3.0622 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3917 -1.8336 -3.1011 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1211 0.7183 -5.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1858 0.3834 -6.1075 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1978 1.5735 -4.4508 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4377 2.0657 -3.8785 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3383 0.9958 -3.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2178 2.7335 -5.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1519 3.1932 -2.9428 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0349 3.7378 -3.1219 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0080 3.6448 -1.9403 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9327 4.6943 -0.9959 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8728 4.3095 0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0416 3.9846 -0.2888 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5679 4.2701 1.4619 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5194 3.8531 2.4969 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0305 2.4676 2.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6376 4.8420 2.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8093 3.8819 3.8227 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1546 4.9311 4.0783 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8267 2.8391 4.7449 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0993 2.9312 5.9869 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0873 1.6750 6.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7422 0.7027 6.1693 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4617 1.3592 7.9340 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5013 0.0169 8.5080 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8815 -0.1217 9.9047 C 0 0 1 0 0 0 0 0 0 0 0 0
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44191 1 0 0 0 0
48192 1 0 0 0 0
50193 1 0 0 0 0
50194 1 0 0 0 0
50195 1 0 0 0 0
51196 1 0 0 0 0
51197 1 0 0 0 0
51198 1 0 0 0 0
54199 1 0 0 0 0
55200 1 6 0 0 0
58201 1 0 0 0 0
60202 1 0 0 0 0
60203 1 0 0 0 0
60204 1 0 0 0 0
61205 1 0 0 0 0
61206 1 0 0 0 0
61207 1 0 0 0 0
64208 1 0 0 0 0
65209 1 0 0 0 0
65210 1 0 0 0 0
68211 1 0 0 0 0
69212 1 6 0 0 0
70213 1 0 0 0 0
70214 1 0 0 0 0
71215 1 1 0 0 0
72216 1 0 0 0 0
72217 1 0 0 0 0
72218 1 0 0 0 0
73219 1 0 0 0 0
73220 1 0 0 0 0
73221 1 0 0 0 0
76222 1 0 0 0 0
78223 1 0 0 0 0
78224 1 0 0 0 0
78225 1 0 0 0 0
79226 1 0 0 0 0
79227 1 0 0 0 0
79228 1 0 0 0 0
83229 1 0 0 0 0
83230 1 0 0 0 0
84231 1 0 0 0 0
84232 1 0 0 0 0
85233 1 0 0 0 0
85234 1 0 0 0 0
86235 1 1 0 0 0
89236 1 0 0 0 0
90237 1 6 0 0 0
93238 1 0 0 0 0
95239 1 0 0 0 0
95240 1 0 0 0 0
95241 1 0 0 0 0
96242 1 0 0 0 0
96243 1 0 0 0 0
96244 1 0 0 0 0
99245 1 0 0 0 0
101246 1 0 0 0 0
101247 1 0 0 0 0
101248 1 0 0 0 0
102249 1 0 0 0 0
102250 1 0 0 0 0
102251 1 0 0 0 0
105252 1 0 0 0 0
106253 1 6 0 0 0
107254 1 0 0 0 0
107255 1 0 0 0 0
108256 1 0 0 0 0
108257 1 0 0 0 0
111258 1 0 0 0 0
114259 1 0 0 0 0
115260 1 1 0 0 0
116261 1 0 0 0 0
116262 1 0 0 0 0
117263 1 0 0 0 0
117264 1 0 0 0 0
119265 1 0 0 0 0
119266 1 0 0 0 0
123267 1 0 0 0 0
124268 1 1 0 0 0
125269 1 0 0 0 0
125270 1 0 0 0 0
126271 1 0 0 0 0
127272 1 0 0 0 0
127273 1 0 0 0 0
128274 1 0 0 0 0
128275 1 0 0 0 0
129276 1 0 0 0 0
130277 1 0 0 0 0
130278 1 0 0 0 0
132279 1 0 0 0 0
133280 1 0 0 0 0
134281 1 0 0 0 0
135282 1 0 0 0 0
136283 1 0 0 0 0
137284 1 1 0 0 0
138285 1 0 0 0 0
138286 1 0 0 0 0
138287 1 0 0 0 0
139288 1 0 0 0 0
139289 1 0 0 0 0
139290 1 0 0 0 0
140291 1 1 0 0 0
141292 1 0 0 0 0
141293 1 0 0 0 0
141294 1 0 0 0 0
142295 1 0 0 0 0
142296 1 0 0 0 0
142297 1 0 0 0 0
M END
> <DATABASE_ID>
NP0006897
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]2([H])N(C(=O)C(N([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C([H])([H])N([H])C([H])([H])C([H])([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C(=O)N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C94H155N23O25/c1-49(2)45-60(74(130)111-94(24,25)86(142)116-42-29-33-61(116)75(131)106-67(50(3)4)77(133)114-92(20,21)84(140)115-91(18,19)82(138)105-58(37-40-66(123)124)72(128)104-57(35-38-63(95)120)71(127)101-56(47-97-41-44-118)46-55-31-27-26-28-32-55)102-65(122)48-98-79(135)87(10,11)113-78(134)68(51(5)6)107-83(139)90(16,17)110-73(129)59(36-39-64(96)121)103-69(125)52(7)99-80(136)88(12,13)109-70(126)53(8)100-81(137)89(14,15)112-76(132)62-34-30-43-117(62)85(141)93(22,23)108-54(9)119/h26-28,31-32,49-53,56-62,67-68,97,118H,29-30,33-48H2,1-25H3,(H2,95,120)(H2,96,121)(H,98,135)(H,99,136)(H,100,137)(H,101,127)(H,102,122)(H,103,125)(H,104,128)(H,105,138)(H,106,131)(H,107,139)(H,108,119)(H,109,126)(H,110,129)(H,111,130)(H,112,132)(H,113,134)(H,114,133)(H,115,140)(H,123,124)/t52-,53-,56+,57+,58-,59-,60-,61-,62+,67-,68-/m0/s1
> <INCHI_KEY>
KYDAQHIPEIKSPP-WIPSJCMQSA-N
> <FORMULA>
C94H155N23O25
> <MOLECULAR_WEIGHT>
2007.41
> <EXACT_MASS>
2006.156447583
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_ATOM_COUNT>
297
> <JCHEM_AVERAGE_POLARIZABILITY>
211.20943419285052
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
23
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4S)-4-{[(1R)-3-carbamoyl-1-{[(2R)-1-[(2-hydroxyethyl)amino]-3-phenylpropan-2-yl]carbamoyl}propyl]carbamoyl}-4-(2-{2-[(2S)-2-{[(2S)-1-{2-[(2S)-2-(2-{2-[(2S)-2-{2-[(2S)-4-carbamoyl-2-[(2S)-2-{2-[(2S)-2-(2-{[(2R)-1-(2-acetamido-2-methylpropanoyl)pyrrolidin-2-yl]formamido}-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]butanamido]-2-methylpropanamido}-3-methylbutanamido]-2-methylpropanamido}acetamido)-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-3-methylbutanamido]-2-methylpropanamido}-2-methylpropanamido)butanoic acid
> <JCHEM_LOGP>
-8.660862563198103
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.459464809281576
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7946905004700056
> <JCHEM_PKA_STRONGEST_BASIC>
8.916946679255323
> <JCHEM_POLAR_SURFACE_AREA>
720.1599999999999
> <JCHEM_REFRACTIVITY>
512.3388000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
56
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-{[(1R)-3-carbamoyl-1-{[(2R)-1-[(2-hydroxyethyl)amino]-3-phenylpropan-2-yl]carbamoyl}propyl]carbamoyl}-4-(2-{2-[(2S)-2-{[(2S)-1-{2-[(2S)-2-(2-{2-[(2S)-2-{2-[(2S)-4-carbamoyl-2-[(2S)-2-{2-[(2S)-2-(2-{[(2R)-1-(2-acetamido-2-methylpropanoyl)pyrrolidin-2-yl]formamido}-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]butanamido]-2-methylpropanamido}-3-methylbutanamido]-2-methylpropanamido}acetamido)-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-3-methylbutanamido]-2-methylpropanamido}-2-methylpropanamido)butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0006897 (Septocylindrin A)
RDKit 3D
297299 0 0 0 0 0 0 0 0999 V2000
1.5334 1.7806 3.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9713 1.1083 2.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5429 1.6013 1.1146 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8310 -0.0294 2.2396 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2445 -0.6509 1.0016 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9493 -1.1161 0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9319 0.3967 0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0596 -1.8499 1.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2642 -2.1638 2.4402 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6329 -2.6859 0.2549 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3878 -3.8964 0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0993 -4.7841 -0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0384 -3.9843 -1.5043 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5952 -2.5534 -1.1766 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9363 -2.5942 -1.8395 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0079 -2.8540 -1.3020 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9284 -2.2966 -3.2359 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1440 -2.3413 -3.9946 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2430 -1.4404 -3.4627 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6617 -3.7571 -3.9715 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9098 -1.9297 -5.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8273 -1.3810 -5.7067 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8649 -2.1354 -6.4290 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6529 -1.7372 -7.7941 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8207 -1.7117 -8.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5434 -2.5370 -8.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8768 -3.2475 -7.5639 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1911 -2.5588 -9.7766 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0276 -3.3606 -10.1992 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1076 -4.7853 -9.7605 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1417 -3.4169 -11.7417 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8083 -2.6693 -9.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8077 -1.3972 -10.1251 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6354 -3.1325 -9.2571 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5043 -2.2674 -8.9790 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2014 -2.9235 -8.8599 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7807 -1.5103 -7.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8510 -1.7924 -7.1242 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8470 -0.5899 -7.2263 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8168 0.2639 -6.0943 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0654 -0.3406 -5.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4962 -1.6987 -4.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3448 -2.3176 -3.5748 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0734 -3.6041 -3.0622 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3917 -1.8336 -3.1011 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1211 0.7183 -5.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1858 0.3834 -6.1075 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1978 1.5735 -4.4508 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4377 2.0657 -3.8785 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3383 0.9958 -3.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2178 2.7335 -5.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1519 3.1932 -2.9428 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0349 3.7378 -3.1219 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0080 3.6448 -1.9403 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9327 4.6943 -0.9959 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8728 4.3095 0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0416 3.9846 -0.2888 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5679 4.2701 1.4619 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5194 3.8531 2.4969 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0305 2.4676 2.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6376 4.8420 2.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8093 3.8819 3.8227 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1546 4.9311 4.0783 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8267 2.8391 4.7449 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0993 2.9312 5.9869 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0873 1.6750 6.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7422 0.7027 6.1693 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4617 1.3592 7.9340 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5013 0.0169 8.5080 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8815 -0.1217 9.9047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0682 0.5551 10.9528 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7209 0.1553 12.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1968 2.0785 10.9414 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1378 -0.6211 8.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1757 0.1244 8.3858 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0506 -1.9005 7.6614 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9346 -2.6965 7.2423 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3202 -3.9981 6.6338 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3073 -3.1657 8.6410 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2039 -1.9755 6.6583 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6584 -1.0219 7.4256 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8534 -2.1552 5.4272 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5283 -3.0255 4.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9087 -2.1826 3.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4334 -0.8534 3.6961 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0176 -1.3945 5.0506 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1634 -2.1952 4.6135 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1152 -3.4375 4.6131 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3720 -1.5397 4.1642 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4653 -2.3835 3.6990 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9599 -1.9158 2.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4394 -0.8144 1.9931 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8939 -2.5071 1.5474 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3425 -2.0022 0.2931 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1681 -1.8128 -0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2574 -2.9913 -0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0278 -0.6974 0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5569 0.2320 1.0601 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2079 -0.4439 -0.4455 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.8693 0.8436 -0.4313 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.1950 0.7290 -1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0175 1.4556 0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0674 1.7863 -1.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0607 1.2996 -1.9006 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3748 3.1371 -1.4920 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5138 3.9238 -2.3963 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3444 4.8784 -3.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5806 5.7003 -4.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9227 4.8953 -5.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7612 4.4961 -5.0668 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6164 4.5927 -6.3677 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6049 4.6503 -1.4441 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1046 5.1639 -0.4321 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2306 4.7247 -1.7041 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3003 5.4112 -0.7983 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1021 5.9602 -1.4539 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3183 4.8606 -2.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0789 5.3852 -2.8019 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2639 4.4608 -3.4792 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7457 6.5948 -2.7878 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0605 4.5565 0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7424 3.4750 0.4565 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1714 4.8180 1.4471 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0274 3.9130 2.5829 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7432 3.1289 2.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0364 2.4474 1.0144 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8616 1.7245 0.6274 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1037 1.0088 -0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9127 0.3407 -0.9811 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8578 4.6332 3.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7326 3.6521 4.9779 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8676 3.1849 5.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7919 2.2892 6.6901 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5791 1.8088 7.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4566 2.2511 6.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5128 3.1496 5.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4998 -2.4192 4.7938 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6882 -3.2782 4.4612 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0151 -1.0533 5.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6711 5.1212 -0.3527 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0816 6.3440 0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6157 5.7255 -1.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0614 2.7269 3.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6593 1.0829 4.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4543 2.0228 3.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1268 -0.3834 3.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0489 -0.6681 0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8207 -2.1975 0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9310 -0.7524 -0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9379 0.1274 -0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2918 0.5356 -0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9086 1.3929 0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4432 -3.7539 0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9762 -4.4613 1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6723 -5.7632 -0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0212 -4.9346 -1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0846 -4.0919 -1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0794 -4.1719 -2.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9148 -1.8131 -1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0464 -2.0415 -3.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6509 -0.7630 -4.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0902 -2.0425 -3.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8673 -0.8234 -2.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7003 -3.8134 -3.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7009 -4.1309 -5.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9876 -4.4451 -3.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0006897 (Septocylindrin A)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 1.533 1.781 3.452 0.00 0.00 C+0 HETATM 2 C UNK 0 1.971 1.108 2.192 0.00 0.00 C+0 HETATM 3 O UNK 0 1.543 1.601 1.115 0.00 0.00 O+0 HETATM 4 N UNK 0 2.831 -0.029 2.240 0.00 0.00 N+0 HETATM 5 C UNK 0 3.244 -0.651 1.002 0.00 0.00 C+0 HETATM 6 C UNK 0 1.949 -1.116 0.330 0.00 0.00 C+0 HETATM 7 C UNK 0 3.932 0.397 0.180 0.00 0.00 C+0 HETATM 8 C UNK 0 4.060 -1.850 1.213 0.00 0.00 C+0 HETATM 9 O UNK 0 4.264 -2.164 2.440 0.00 0.00 O+0 HETATM 10 N UNK 0 4.633 -2.686 0.255 0.00 0.00 N+0 HETATM 11 C UNK 0 5.388 -3.896 0.499 0.00 0.00 C+0 HETATM 12 C UNK 0 5.099 -4.784 -0.716 0.00 0.00 C+0 HETATM 13 C UNK 0 4.038 -3.984 -1.504 0.00 0.00 C+0 HETATM 14 C UNK 0 4.595 -2.553 -1.177 0.00 0.00 C+0 HETATM 15 C UNK 0 5.936 -2.594 -1.839 0.00 0.00 C+0 HETATM 16 O UNK 0 7.008 -2.854 -1.302 0.00 0.00 O+0 HETATM 17 N UNK 0 5.928 -2.297 -3.236 0.00 0.00 N+0 HETATM 18 C UNK 0 7.144 -2.341 -3.995 0.00 0.00 C+0 HETATM 19 C UNK 0 8.243 -1.440 -3.463 0.00 0.00 C+0 HETATM 20 C UNK 0 7.662 -3.757 -3.971 0.00 0.00 C+0 HETATM 21 C UNK 0 6.910 -1.930 -5.403 0.00 0.00 C+0 HETATM 22 O UNK 0 5.827 -1.381 -5.707 0.00 0.00 O+0 HETATM 23 N UNK 0 7.865 -2.135 -6.429 0.00 0.00 N+0 HETATM 24 C UNK 0 7.653 -1.737 -7.794 0.00 0.00 C+0 HETATM 25 C UNK 0 8.821 -1.712 -8.685 0.00 0.00 C+0 HETATM 26 C UNK 0 6.543 -2.537 -8.413 0.00 0.00 C+0 HETATM 27 O UNK 0 5.877 -3.248 -7.564 0.00 0.00 O+0 HETATM 28 N UNK 0 6.191 -2.559 -9.777 0.00 0.00 N+0 HETATM 29 C UNK 0 5.028 -3.361 -10.199 0.00 0.00 C+0 HETATM 30 C UNK 0 5.108 -4.785 -9.761 0.00 0.00 C+0 HETATM 31 C UNK 0 5.142 -3.417 -11.742 0.00 0.00 C+0 HETATM 32 C UNK 0 3.808 -2.669 -9.848 0.00 0.00 C+0 HETATM 33 O UNK 0 3.808 -1.397 -10.125 0.00 0.00 O+0 HETATM 34 N UNK 0 2.635 -3.132 -9.257 0.00 0.00 N+0 HETATM 35 C UNK 0 1.504 -2.267 -8.979 0.00 0.00 C+0 HETATM 36 C UNK 0 0.201 -2.924 -8.860 0.00 0.00 C+0 HETATM 37 C UNK 0 1.781 -1.510 -7.680 0.00 0.00 C+0 HETATM 38 O UNK 0 2.851 -1.792 -7.124 0.00 0.00 O+0 HETATM 39 N UNK 0 0.847 -0.590 -7.226 0.00 0.00 N+0 HETATM 40 C UNK 0 0.817 0.264 -6.094 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.065 -0.341 -5.005 0.00 0.00 C+0 HETATM 42 C UNK 0 0.496 -1.699 -4.606 0.00 0.00 C+0 HETATM 43 C UNK 0 -0.345 -2.318 -3.575 0.00 0.00 C+0 HETATM 44 N UNK 0 0.073 -3.604 -3.062 0.00 0.00 N+0 HETATM 45 O UNK 0 -1.392 -1.834 -3.101 0.00 0.00 O+0 HETATM 46 C UNK 0 2.121 0.718 -5.584 0.00 0.00 C+0 HETATM 47 O UNK 0 3.186 0.383 -6.107 0.00 0.00 O+0 HETATM 48 N UNK 0 2.198 1.573 -4.451 0.00 0.00 N+0 HETATM 49 C UNK 0 3.438 2.066 -3.878 0.00 0.00 C+0 HETATM 50 C UNK 0 4.338 0.996 -3.366 0.00 0.00 C+0 HETATM 51 C UNK 0 4.218 2.733 -5.042 0.00 0.00 C+0 HETATM 52 C UNK 0 3.152 3.193 -2.943 0.00 0.00 C+0 HETATM 53 O UNK 0 2.035 3.738 -3.122 0.00 0.00 O+0 HETATM 54 N UNK 0 4.008 3.645 -1.940 0.00 0.00 N+0 HETATM 55 C UNK 0 3.933 4.694 -0.996 0.00 0.00 C+0 HETATM 56 C UNK 0 4.873 4.309 0.123 0.00 0.00 C+0 HETATM 57 O UNK 0 6.042 3.985 -0.289 0.00 0.00 O+0 HETATM 58 N UNK 0 4.568 4.270 1.462 0.00 0.00 N+0 HETATM 59 C UNK 0 5.519 3.853 2.497 0.00 0.00 C+0 HETATM 60 C UNK 0 6.030 2.468 2.315 0.00 0.00 C+0 HETATM 61 C UNK 0 6.638 4.842 2.529 0.00 0.00 C+0 HETATM 62 C UNK 0 4.809 3.882 3.823 0.00 0.00 C+0 HETATM 63 O UNK 0 4.155 4.931 4.078 0.00 0.00 O+0 HETATM 64 N UNK 0 4.827 2.839 4.745 0.00 0.00 N+0 HETATM 65 C UNK 0 4.099 2.931 5.987 0.00 0.00 C+0 HETATM 66 C UNK 0 4.087 1.675 6.724 0.00 0.00 C+0 HETATM 67 O UNK 0 4.742 0.703 6.169 0.00 0.00 O+0 HETATM 68 N UNK 0 3.462 1.359 7.934 0.00 0.00 N+0 HETATM 69 C UNK 0 3.501 0.017 8.508 0.00 0.00 C+0 HETATM 70 C UNK 0 3.882 -0.122 9.905 0.00 0.00 C+0 HETATM 71 C UNK 0 3.068 0.555 10.953 0.00 0.00 C+0 HETATM 72 C UNK 0 3.721 0.155 12.309 0.00 0.00 C+0 HETATM 73 C UNK 0 3.197 2.079 10.941 0.00 0.00 C+0 HETATM 74 C UNK 0 2.138 -0.621 8.170 0.00 0.00 C+0 HETATM 75 O UNK 0 1.176 0.124 8.386 0.00 0.00 O+0 HETATM 76 N UNK 0 2.051 -1.901 7.661 0.00 0.00 N+0 HETATM 77 C UNK 0 0.935 -2.696 7.242 0.00 0.00 C+0 HETATM 78 C UNK 0 1.320 -3.998 6.634 0.00 0.00 C+0 HETATM 79 C UNK 0 0.307 -3.166 8.641 0.00 0.00 C+0 HETATM 80 C UNK 0 -0.204 -1.976 6.658 0.00 0.00 C+0 HETATM 81 O UNK 0 -0.658 -1.022 7.426 0.00 0.00 O+0 HETATM 82 N UNK 0 -0.853 -2.155 5.427 0.00 0.00 N+0 HETATM 83 C UNK 0 -0.528 -3.026 4.356 0.00 0.00 C+0 HETATM 84 C UNK 0 -0.909 -2.183 3.114 0.00 0.00 C+0 HETATM 85 C UNK 0 -1.433 -0.853 3.696 0.00 0.00 C+0 HETATM 86 C UNK 0 -2.018 -1.395 5.051 0.00 0.00 C+0 HETATM 87 C UNK 0 -3.163 -2.195 4.614 0.00 0.00 C+0 HETATM 88 O UNK 0 -3.115 -3.438 4.613 0.00 0.00 O+0 HETATM 89 N UNK 0 -4.372 -1.540 4.164 0.00 0.00 N+0 HETATM 90 C UNK 0 -5.465 -2.384 3.699 0.00 0.00 C+0 HETATM 91 C UNK 0 -5.960 -1.916 2.389 0.00 0.00 C+0 HETATM 92 O UNK 0 -5.439 -0.814 1.993 0.00 0.00 O+0 HETATM 93 N UNK 0 -6.894 -2.507 1.547 0.00 0.00 N+0 HETATM 94 C UNK 0 -7.343 -2.002 0.293 0.00 0.00 C+0 HETATM 95 C UNK 0 -6.168 -1.813 -0.678 0.00 0.00 C+0 HETATM 96 C UNK 0 -8.257 -2.991 -0.427 0.00 0.00 C+0 HETATM 97 C UNK 0 -8.028 -0.697 0.325 0.00 0.00 C+0 HETATM 98 O UNK 0 -7.557 0.232 1.060 0.00 0.00 O+0 HETATM 99 N UNK 0 -9.208 -0.444 -0.446 0.00 0.00 N+0 HETATM 100 C UNK 0 -9.869 0.844 -0.431 0.00 0.00 C+0 HETATM 101 C UNK 0 -11.195 0.729 -1.194 0.00 0.00 C+0 HETATM 102 C UNK 0 -10.018 1.456 0.912 0.00 0.00 C+0 HETATM 103 C UNK 0 -9.067 1.786 -1.305 0.00 0.00 C+0 HETATM 104 O UNK 0 -8.061 1.300 -1.901 0.00 0.00 O+0 HETATM 105 N UNK 0 -9.375 3.137 -1.492 0.00 0.00 N+0 HETATM 106 C UNK 0 -8.514 3.924 -2.396 0.00 0.00 C+0 HETATM 107 C UNK 0 -9.344 4.878 -3.189 0.00 0.00 C+0 HETATM 108 C UNK 0 -8.581 5.700 -4.170 0.00 0.00 C+0 HETATM 109 C UNK 0 -7.923 4.895 -5.217 0.00 0.00 C+0 HETATM 110 O UNK 0 -6.761 4.496 -5.067 0.00 0.00 O+0 HETATM 111 O UNK 0 -8.616 4.593 -6.368 0.00 0.00 O+0 HETATM 112 C UNK 0 -7.605 4.650 -1.444 0.00 0.00 C+0 HETATM 113 O UNK 0 -8.105 5.164 -0.432 0.00 0.00 O+0 HETATM 114 N UNK 0 -6.231 4.725 -1.704 0.00 0.00 N+0 HETATM 115 C UNK 0 -5.300 5.411 -0.798 0.00 0.00 C+0 HETATM 116 C UNK 0 -4.102 5.960 -1.454 0.00 0.00 C+0 HETATM 117 C UNK 0 -3.318 4.861 -2.123 0.00 0.00 C+0 HETATM 118 C UNK 0 -2.079 5.385 -2.802 0.00 0.00 C+0 HETATM 119 N UNK 0 -1.264 4.461 -3.479 0.00 0.00 N+0 HETATM 120 O UNK 0 -1.746 6.595 -2.788 0.00 0.00 O+0 HETATM 121 C UNK 0 -5.061 4.556 0.395 0.00 0.00 C+0 HETATM 122 O UNK 0 -5.742 3.475 0.457 0.00 0.00 O+0 HETATM 123 N UNK 0 -4.171 4.818 1.447 0.00 0.00 N+0 HETATM 124 C UNK 0 -4.027 3.913 2.583 0.00 0.00 C+0 HETATM 125 C UNK 0 -2.743 3.129 2.292 0.00 0.00 C+0 HETATM 126 N UNK 0 -3.036 2.447 1.014 0.00 0.00 N+0 HETATM 127 C UNK 0 -1.862 1.724 0.627 0.00 0.00 C+0 HETATM 128 C UNK 0 -2.104 1.009 -0.696 0.00 0.00 C+0 HETATM 129 O UNK 0 -0.913 0.341 -0.981 0.00 0.00 O+0 HETATM 130 C UNK 0 -3.858 4.633 3.870 0.00 0.00 C+0 HETATM 131 C UNK 0 -3.733 3.652 4.978 0.00 0.00 C+0 HETATM 132 C UNK 0 -4.868 3.185 5.654 0.00 0.00 C+0 HETATM 133 C UNK 0 -4.792 2.289 6.690 0.00 0.00 C+0 HETATM 134 C UNK 0 -3.579 1.809 7.111 0.00 0.00 C+0 HETATM 135 C UNK 0 -2.457 2.251 6.464 0.00 0.00 C+0 HETATM 136 C UNK 0 -2.513 3.150 5.421 0.00 0.00 C+0 HETATM 137 C UNK 0 -6.500 -2.419 4.794 0.00 0.00 C+0 HETATM 138 C UNK 0 -7.688 -3.278 4.461 0.00 0.00 C+0 HETATM 139 C UNK 0 -7.015 -1.053 5.149 0.00 0.00 C+0 HETATM 140 C UNK 0 2.671 5.121 -0.353 0.00 0.00 C+0 HETATM 141 C UNK 0 3.082 6.344 0.538 0.00 0.00 C+0 HETATM 142 C UNK 0 1.616 5.726 -1.259 0.00 0.00 C+0 HETATM 143 H UNK 0 2.061 2.727 3.618 0.00 0.00 H+0 HETATM 144 H UNK 0 1.659 1.083 4.287 0.00 0.00 H+0 HETATM 145 H UNK 0 0.454 2.023 3.301 0.00 0.00 H+0 HETATM 146 H UNK 0 3.127 -0.383 3.152 0.00 0.00 H+0 HETATM 147 H UNK 0 1.049 -0.668 0.800 0.00 0.00 H+0 HETATM 148 H UNK 0 1.821 -2.197 0.365 0.00 0.00 H+0 HETATM 149 H UNK 0 1.931 -0.752 -0.730 0.00 0.00 H+0 HETATM 150 H UNK 0 4.938 0.127 -0.177 0.00 0.00 H+0 HETATM 151 H UNK 0 3.292 0.536 -0.737 0.00 0.00 H+0 HETATM 152 H UNK 0 3.909 1.393 0.667 0.00 0.00 H+0 HETATM 153 H UNK 0 6.443 -3.754 0.708 0.00 0.00 H+0 HETATM 154 H UNK 0 4.976 -4.461 1.371 0.00 0.00 H+0 HETATM 155 H UNK 0 4.672 -5.763 -0.436 0.00 0.00 H+0 HETATM 156 H UNK 0 6.021 -4.935 -1.268 0.00 0.00 H+0 HETATM 157 H UNK 0 3.085 -4.092 -1.005 0.00 0.00 H+0 HETATM 158 H UNK 0 4.079 -4.172 -2.571 0.00 0.00 H+0 HETATM 159 H UNK 0 3.915 -1.813 -1.575 0.00 0.00 H+0 HETATM 160 H UNK 0 5.046 -2.042 -3.741 0.00 0.00 H+0 HETATM 161 H UNK 0 8.651 -0.763 -4.239 0.00 0.00 H+0 HETATM 162 H UNK 0 9.090 -2.042 -3.095 0.00 0.00 H+0 HETATM 163 H UNK 0 7.867 -0.823 -2.624 0.00 0.00 H+0 HETATM 164 H UNK 0 8.700 -3.813 -3.584 0.00 0.00 H+0 HETATM 165 H UNK 0 7.701 -4.131 -5.010 0.00 0.00 H+0 HETATM 166 H UNK 0 6.988 -4.445 -3.411 0.00 0.00 H+0 HETATM 167 H UNK 0 8.765 -2.595 -6.178 0.00 0.00 H+0 HETATM 168 H UNK 0 7.213 -0.675 -7.717 0.00 0.00 H+0 HETATM 169 H UNK 0 8.645 -0.883 -9.437 0.00 0.00 H+0 HETATM 170 H UNK 0 8.954 -2.611 -9.335 0.00 0.00 H+0 HETATM 171 H UNK 0 9.774 -1.414 -8.190 0.00 0.00 H+0 HETATM 172 H UNK 0 6.733 -2.030 -10.467 0.00 0.00 H+0 HETATM 173 H UNK 0 4.751 -4.982 -8.732 0.00 0.00 H+0 HETATM 174 H UNK 0 4.405 -5.371 -10.433 0.00 0.00 H+0 HETATM 175 H UNK 0 6.104 -5.245 -9.937 0.00 0.00 H+0 HETATM 176 H UNK 0 6.065 -3.934 -12.041 0.00 0.00 H+0 HETATM 177 H UNK 0 4.232 -3.972 -12.103 0.00 0.00 H+0 HETATM 178 H UNK 0 5.066 -2.398 -12.113 0.00 0.00 H+0 HETATM 179 H UNK 0 2.540 -4.121 -8.989 0.00 0.00 H+0 HETATM 180 H UNK 0 1.533 -1.461 -9.764 0.00 0.00 H+0 HETATM 181 H UNK 0 -0.082 -3.177 -7.800 0.00 0.00 H+0 HETATM 182 H UNK 0 0.198 -3.913 -9.384 0.00 0.00 H+0 HETATM 183 H UNK 0 -0.665 -2.305 -9.214 0.00 0.00 H+0 HETATM 184 H UNK 0 -0.034 -0.510 -7.857 0.00 0.00 H+0 HETATM 185 H UNK 0 0.274 1.219 -6.427 0.00 0.00 H+0 HETATM 186 H UNK 0 -1.054 -0.510 -5.457 0.00 0.00 H+0 HETATM 187 H UNK 0 -0.182 0.322 -4.140 0.00 0.00 H+0 HETATM 188 H UNK 0 0.534 -2.368 -5.487 0.00 0.00 H+0 HETATM 189 H UNK 0 1.530 -1.592 -4.204 0.00 0.00 H+0 HETATM 190 H UNK 0 -0.620 -4.297 -2.758 0.00 0.00 H+0 HETATM 191 H UNK 0 1.088 -3.847 -2.991 0.00 0.00 H+0 HETATM 192 H UNK 0 1.300 1.867 -3.989 0.00 0.00 H+0 HETATM 193 H UNK 0 3.678 0.071 -3.256 0.00 0.00 H+0 HETATM 194 H UNK 0 4.864 1.181 -2.436 0.00 0.00 H+0 HETATM 195 H UNK 0 5.162 0.753 -4.109 0.00 0.00 H+0 HETATM 196 H UNK 0 4.830 1.944 -5.506 0.00 0.00 H+0 HETATM 197 H UNK 0 3.501 3.172 -5.766 0.00 0.00 H+0 HETATM 198 H UNK 0 4.885 3.467 -4.568 0.00 0.00 H+0 HETATM 199 H UNK 0 4.938 3.057 -1.909 0.00 0.00 H+0 HETATM 200 H UNK 0 4.279 5.617 -1.549 0.00 0.00 H+0 HETATM 201 H UNK 0 3.604 4.489 1.847 0.00 0.00 H+0 HETATM 202 H UNK 0 6.303 2.302 1.268 0.00 0.00 H+0 HETATM 203 H UNK 0 6.894 2.267 3.000 0.00 0.00 H+0 HETATM 204 H UNK 0 5.282 1.691 2.581 0.00 0.00 H+0 HETATM 205 H UNK 0 7.457 4.493 1.876 0.00 0.00 H+0 HETATM 206 H UNK 0 7.042 4.984 3.546 0.00 0.00 H+0 HETATM 207 H UNK 0 6.292 5.818 2.096 0.00 0.00 H+0 HETATM 208 H UNK 0 5.366 1.975 4.559 0.00 0.00 H+0 HETATM 209 H UNK 0 4.536 3.771 6.589 0.00 0.00 H+0 HETATM 210 H UNK 0 3.063 3.232 5.753 0.00 0.00 H+0 HETATM 211 H UNK 0 2.942 2.083 8.444 0.00 0.00 H+0 HETATM 212 H UNK 0 4.194 -0.561 7.863 0.00 0.00 H+0 HETATM 213 H UNK 0 3.971 -1.228 10.133 0.00 0.00 H+0 HETATM 214 H UNK 0 4.936 0.238 10.022 0.00 0.00 H+0 HETATM 215 H UNK 0 2.008 0.319 10.984 0.00 0.00 H+0 HETATM 216 H UNK 0 3.892 -0.912 12.359 0.00 0.00 H+0 HETATM 217 H UNK 0 4.703 0.665 12.288 0.00 0.00 H+0 HETATM 218 H UNK 0 3.130 0.574 13.140 0.00 0.00 H+0 HETATM 219 H UNK 0 4.113 2.420 10.431 0.00 0.00 H+0 HETATM 220 H UNK 0 2.259 2.564 10.604 0.00 0.00 H+0 HETATM 221 H UNK 0 3.324 2.481 11.999 0.00 0.00 H+0 HETATM 222 H UNK 0 2.997 -2.409 7.547 0.00 0.00 H+0 HETATM 223 H UNK 0 0.426 -4.520 6.245 0.00 0.00 H+0 HETATM 224 H UNK 0 2.108 -3.903 5.857 0.00 0.00 H+0 HETATM 225 H UNK 0 1.684 -4.670 7.466 0.00 0.00 H+0 HETATM 226 H UNK 0 -0.230 -2.309 9.064 0.00 0.00 H+0 HETATM 227 H UNK 0 -0.429 -3.934 8.356 0.00 0.00 H+0 HETATM 228 H UNK 0 1.115 -3.488 9.285 0.00 0.00 H+0 HETATM 229 H UNK 0 0.585 -3.221 4.287 0.00 0.00 H+0 HETATM 230 H UNK 0 -1.007 -3.996 4.317 0.00 0.00 H+0 HETATM 231 H UNK 0 0.019 -1.921 2.595 0.00 0.00 H+0 HETATM 232 H UNK 0 -1.688 -2.651 2.521 0.00 0.00 H+0 HETATM 233 H UNK 0 -0.650 -0.165 3.995 0.00 0.00 H+0 HETATM 234 H UNK 0 -2.295 -0.463 3.162 0.00 0.00 H+0 HETATM 235 H UNK 0 -2.258 -0.554 5.699 0.00 0.00 H+0 HETATM 236 H UNK 0 -4.503 -0.517 4.160 0.00 0.00 H+0 HETATM 237 H UNK 0 -5.085 -3.407 3.599 0.00 0.00 H+0 HETATM 238 H UNK 0 -7.321 -3.435 1.845 0.00 0.00 H+0 HETATM 239 H UNK 0 -5.758 -2.736 -1.066 0.00 0.00 H+0 HETATM 240 H UNK 0 -5.427 -1.091 -0.286 0.00 0.00 H+0 HETATM 241 H UNK 0 -6.637 -1.258 -1.549 0.00 0.00 H+0 HETATM 242 H UNK 0 -8.287 -2.687 -1.493 0.00 0.00 H+0 HETATM 243 H UNK 0 -9.251 -3.072 -0.007 0.00 0.00 H+0 HETATM 244 H UNK 0 -7.690 -3.961 -0.418 0.00 0.00 H+0 HETATM 245 H UNK 0 -9.588 -1.194 -1.019 0.00 0.00 H+0 HETATM 246 H UNK 0 -10.969 0.382 -2.213 0.00 0.00 H+0 HETATM 247 H UNK 0 -11.650 1.724 -1.230 0.00 0.00 H+0 HETATM 248 H UNK 0 -11.893 0.016 -0.720 0.00 0.00 H+0 HETATM 249 H UNK 0 -9.316 2.329 1.060 0.00 0.00 H+0 HETATM 250 H UNK 0 -11.033 1.871 1.084 0.00 0.00 H+0 HETATM 251 H UNK 0 -9.854 0.708 1.743 0.00 0.00 H+0 HETATM 252 H UNK 0 -10.160 3.594 -1.034 0.00 0.00 H+0 HETATM 253 H UNK 0 -7.927 3.268 -3.044 0.00 0.00 H+0 HETATM 254 H UNK 0 -9.941 5.553 -2.533 0.00 0.00 H+0 HETATM 255 H UNK 0 -10.133 4.319 -3.779 0.00 0.00 H+0 HETATM 256 H UNK 0 -9.308 6.388 -4.689 0.00 0.00 H+0 HETATM 257 H UNK 0 -7.862 6.409 -3.676 0.00 0.00 H+0 HETATM 258 H UNK 0 -9.435 5.096 -6.672 0.00 0.00 H+0 HETATM 259 H UNK 0 -5.861 4.269 -2.571 0.00 0.00 H+0 HETATM 260 H UNK 0 -5.949 6.254 -0.379 0.00 0.00 H+0 HETATM 261 H UNK 0 -4.386 6.657 -2.296 0.00 0.00 H+0 HETATM 262 H UNK 0 -3.468 6.579 -0.784 0.00 0.00 H+0 HETATM 263 H UNK 0 -2.981 4.067 -1.453 0.00 0.00 H+0 HETATM 264 H UNK 0 -3.930 4.463 -2.954 0.00 0.00 H+0 HETATM 265 H UNK 0 -1.276 3.443 -3.180 0.00 0.00 H+0 HETATM 266 H UNK 0 -0.633 4.678 -4.273 0.00 0.00 H+0 HETATM 267 H UNK 0 -3.585 5.685 1.423 0.00 0.00 H+0 HETATM 268 H UNK 0 -4.865 3.196 2.532 0.00 0.00 H+0 HETATM 269 H UNK 0 -1.933 3.842 2.151 0.00 0.00 H+0 HETATM 270 H UNK 0 -2.520 2.378 3.048 0.00 0.00 H+0 HETATM 271 H UNK 0 -3.795 1.736 1.196 0.00 0.00 H+0 HETATM 272 H UNK 0 -1.006 2.409 0.453 0.00 0.00 H+0 HETATM 273 H UNK 0 -1.665 0.931 1.370 0.00 0.00 H+0 HETATM 274 H UNK 0 -2.301 1.765 -1.472 0.00 0.00 H+0 HETATM 275 H UNK 0 -2.893 0.244 -0.613 0.00 0.00 H+0 HETATM 276 H UNK 0 -0.281 0.950 -1.456 0.00 0.00 H+0 HETATM 277 H UNK 0 -4.679 5.338 4.099 0.00 0.00 H+0 HETATM 278 H UNK 0 -2.882 5.179 3.822 0.00 0.00 H+0 HETATM 279 H UNK 0 -5.827 3.546 5.347 0.00 0.00 H+0 HETATM 280 H UNK 0 -5.690 1.955 7.182 0.00 0.00 H+0 HETATM 281 H UNK 0 -3.511 1.089 7.939 0.00 0.00 H+0 HETATM 282 H UNK 0 -1.490 1.869 6.795 0.00 0.00 H+0 HETATM 283 H UNK 0 -1.595 3.478 4.923 0.00 0.00 H+0 HETATM 284 H UNK 0 -6.035 -2.847 5.700 0.00 0.00 H+0 HETATM 285 H UNK 0 -7.321 -4.249 4.052 0.00 0.00 H+0 HETATM 286 H UNK 0 -8.362 -2.730 3.798 0.00 0.00 H+0 HETATM 287 H UNK 0 -8.238 -3.450 5.426 0.00 0.00 H+0 HETATM 288 H UNK 0 -6.248 -0.285 5.193 0.00 0.00 H+0 HETATM 289 H UNK 0 -7.432 -1.128 6.180 0.00 0.00 H+0 HETATM 290 H UNK 0 -7.873 -0.828 4.486 0.00 0.00 H+0 HETATM 291 H UNK 0 2.224 4.409 0.369 0.00 0.00 H+0 HETATM 292 H UNK 0 2.494 6.415 1.436 0.00 0.00 H+0 HETATM 293 H UNK 0 2.850 7.294 -0.056 0.00 0.00 H+0 HETATM 294 H UNK 0 4.164 6.395 0.671 0.00 0.00 H+0 HETATM 295 H UNK 0 0.702 5.122 -1.361 0.00 0.00 H+0 HETATM 296 H UNK 0 1.204 6.685 -0.762 0.00 0.00 H+0 HETATM 297 H UNK 0 2.043 6.135 -2.187 0.00 0.00 H+0 CONECT 1 2 143 144 145 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 146 CONECT 5 4 6 7 8 CONECT 6 5 147 148 149 CONECT 7 5 150 151 152 CONECT 8 5 9 10 CONECT 9 8 CONECT 10 8 11 14 CONECT 11 10 12 153 154 CONECT 12 11 13 155 156 CONECT 13 12 14 157 158 CONECT 14 13 15 10 159 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 160 CONECT 18 17 19 20 21 CONECT 19 18 161 162 163 CONECT 20 18 164 165 166 CONECT 21 18 22 23 CONECT 22 21 CONECT 23 21 24 167 CONECT 24 23 25 26 168 CONECT 25 24 169 170 171 CONECT 26 24 27 28 CONECT 27 26 CONECT 28 26 29 172 CONECT 29 28 30 31 32 CONECT 30 29 173 174 175 CONECT 31 29 176 177 178 CONECT 32 29 33 34 CONECT 33 32 CONECT 34 32 35 179 CONECT 35 34 36 37 180 CONECT 36 35 181 182 183 CONECT 37 35 38 39 CONECT 38 37 CONECT 39 37 40 184 CONECT 40 39 41 46 185 CONECT 41 40 42 186 187 CONECT 42 41 43 188 189 CONECT 43 42 44 45 CONECT 44 43 190 191 CONECT 45 43 CONECT 46 40 47 48 CONECT 47 46 CONECT 48 46 49 192 CONECT 49 48 50 51 52 CONECT 50 49 193 194 195 CONECT 51 49 196 197 198 CONECT 52 49 53 54 CONECT 53 52 CONECT 54 52 55 199 CONECT 55 54 56 140 200 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 59 201 CONECT 59 58 60 61 62 CONECT 60 59 202 203 204 CONECT 61 59 205 206 207 CONECT 62 59 63 64 CONECT 63 62 CONECT 64 62 65 208 CONECT 65 64 66 209 210 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 211 CONECT 69 68 70 74 212 CONECT 70 69 71 213 214 CONECT 71 70 72 73 215 CONECT 72 71 216 217 218 CONECT 73 71 219 220 221 CONECT 74 69 75 76 CONECT 75 74 CONECT 76 74 77 222 CONECT 77 76 78 79 80 CONECT 78 77 223 224 225 CONECT 79 77 226 227 228 CONECT 80 77 81 82 CONECT 81 80 CONECT 82 80 83 86 CONECT 83 82 84 229 230 CONECT 84 83 85 231 232 CONECT 85 84 86 233 234 CONECT 86 85 87 82 235 CONECT 87 86 88 89 CONECT 88 87 CONECT 89 87 90 236 CONECT 90 89 91 137 237 CONECT 91 90 92 93 CONECT 92 91 CONECT 93 91 94 238 CONECT 94 93 95 96 97 CONECT 95 94 239 240 241 CONECT 96 94 242 243 244 CONECT 97 94 98 99 CONECT 98 97 CONECT 99 97 100 245 CONECT 100 99 101 102 103 CONECT 101 100 246 247 248 CONECT 102 100 249 250 251 CONECT 103 100 104 105 CONECT 104 103 CONECT 105 103 106 252 CONECT 106 105 107 112 253 CONECT 107 106 108 254 255 CONECT 108 107 109 256 257 CONECT 109 108 110 111 CONECT 110 109 CONECT 111 109 258 CONECT 112 106 113 114 CONECT 113 112 CONECT 114 112 115 259 CONECT 115 114 116 121 260 CONECT 116 115 117 261 262 CONECT 117 116 118 263 264 CONECT 118 117 119 120 CONECT 119 118 265 266 CONECT 120 118 CONECT 121 115 122 123 CONECT 122 121 CONECT 123 121 124 267 CONECT 124 123 125 130 268 CONECT 125 124 126 269 270 CONECT 126 125 127 271 CONECT 127 126 128 272 273 CONECT 128 127 129 274 275 CONECT 129 128 276 CONECT 130 124 131 277 278 CONECT 131 130 132 136 CONECT 132 131 133 279 CONECT 133 132 134 280 CONECT 134 133 135 281 CONECT 135 134 136 282 CONECT 136 135 131 283 CONECT 137 90 138 139 284 CONECT 138 137 285 286 287 CONECT 139 137 288 289 290 CONECT 140 55 141 142 291 CONECT 141 140 292 293 294 CONECT 142 140 295 296 297 CONECT 143 1 CONECT 144 1 CONECT 145 1 CONECT 146 4 CONECT 147 6 CONECT 148 6 CONECT 149 6 CONECT 150 7 CONECT 151 7 CONECT 152 7 CONECT 153 11 CONECT 154 11 CONECT 155 12 CONECT 156 12 CONECT 157 13 CONECT 158 13 CONECT 159 14 CONECT 160 17 CONECT 161 19 CONECT 162 19 CONECT 163 19 CONECT 164 20 CONECT 165 20 CONECT 166 20 CONECT 167 23 CONECT 168 24 CONECT 169 25 CONECT 170 25 CONECT 171 25 CONECT 172 28 CONECT 173 30 CONECT 174 30 CONECT 175 30 CONECT 176 31 CONECT 177 31 CONECT 178 31 CONECT 179 34 CONECT 180 35 CONECT 181 36 CONECT 182 36 CONECT 183 36 CONECT 184 39 CONECT 185 40 CONECT 186 41 CONECT 187 41 CONECT 188 42 CONECT 189 42 CONECT 190 44 CONECT 191 44 CONECT 192 48 CONECT 193 50 CONECT 194 50 CONECT 195 50 CONECT 196 51 CONECT 197 51 CONECT 198 51 CONECT 199 54 CONECT 200 55 CONECT 201 58 CONECT 202 60 CONECT 203 60 CONECT 204 60 CONECT 205 61 CONECT 206 61 CONECT 207 61 CONECT 208 64 CONECT 209 65 CONECT 210 65 CONECT 211 68 CONECT 212 69 CONECT 213 70 CONECT 214 70 CONECT 215 71 CONECT 216 72 CONECT 217 72 CONECT 218 72 CONECT 219 73 CONECT 220 73 CONECT 221 73 CONECT 222 76 CONECT 223 78 CONECT 224 78 CONECT 225 78 CONECT 226 79 CONECT 227 79 CONECT 228 79 CONECT 229 83 CONECT 230 83 CONECT 231 84 CONECT 232 84 CONECT 233 85 CONECT 234 85 CONECT 235 86 CONECT 236 89 CONECT 237 90 CONECT 238 93 CONECT 239 95 CONECT 240 95 CONECT 241 95 CONECT 242 96 CONECT 243 96 CONECT 244 96 CONECT 245 99 CONECT 246 101 CONECT 247 101 CONECT 248 101 CONECT 249 102 CONECT 250 102 CONECT 251 102 CONECT 252 105 CONECT 253 106 CONECT 254 107 CONECT 255 107 CONECT 256 108 CONECT 257 108 CONECT 258 111 CONECT 259 114 CONECT 260 115 CONECT 261 116 CONECT 262 116 CONECT 263 117 CONECT 264 117 CONECT 265 119 CONECT 266 119 CONECT 267 123 CONECT 268 124 CONECT 269 125 CONECT 270 125 CONECT 271 126 CONECT 272 127 CONECT 273 127 CONECT 274 128 CONECT 275 128 CONECT 276 129 CONECT 277 130 CONECT 278 130 CONECT 279 132 CONECT 280 133 CONECT 281 134 CONECT 282 135 CONECT 283 136 CONECT 284 137 CONECT 285 138 CONECT 286 138 CONECT 287 138 CONECT 288 139 CONECT 289 139 CONECT 290 139 CONECT 291 140 CONECT 292 141 CONECT 293 141 CONECT 294 141 CONECT 295 142 CONECT 296 142 CONECT 297 142 MASTER 0 0 0 0 0 0 0 0 297 0 598 0 END SMILES for NP0006897 (Septocylindrin A)[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]2([H])N(C(=O)C(N([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C([H])([H])N([H])C([H])([H])C([H])([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C(=O)N([H])[H] INCHI for NP0006897 (Septocylindrin A)InChI=1S/C94H155N23O25/c1-49(2)45-60(74(130)111-94(24,25)86(142)116-42-29-33-61(116)75(131)106-67(50(3)4)77(133)114-92(20,21)84(140)115-91(18,19)82(138)105-58(37-40-66(123)124)72(128)104-57(35-38-63(95)120)71(127)101-56(47-97-41-44-118)46-55-31-27-26-28-32-55)102-65(122)48-98-79(135)87(10,11)113-78(134)68(51(5)6)107-83(139)90(16,17)110-73(129)59(36-39-64(96)121)103-69(125)52(7)99-80(136)88(12,13)109-70(126)53(8)100-81(137)89(14,15)112-76(132)62-34-30-43-117(62)85(141)93(22,23)108-54(9)119/h26-28,31-32,49-53,56-62,67-68,97,118H,29-30,33-48H2,1-25H3,(H2,95,120)(H2,96,121)(H,98,135)(H,99,136)(H,100,137)(H,101,127)(H,102,122)(H,103,125)(H,104,128)(H,105,138)(H,106,131)(H,107,139)(H,108,119)(H,109,126)(H,110,129)(H,111,130)(H,112,132)(H,113,134)(H,114,133)(H,115,140)(H,123,124)/t52-,53-,56+,57+,58-,59-,60-,61-,62+,67-,68-/m0/s1 3D Structure for NP0006897 (Septocylindrin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C94H155N23O25 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2007.4100 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2006.15645 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4S)-4-{[(1R)-3-carbamoyl-1-{[(2R)-1-[(2-hydroxyethyl)amino]-3-phenylpropan-2-yl]carbamoyl}propyl]carbamoyl}-4-(2-{2-[(2S)-2-{[(2S)-1-{2-[(2S)-2-(2-{2-[(2S)-2-{2-[(2S)-4-carbamoyl-2-[(2S)-2-{2-[(2S)-2-(2-{[(2R)-1-(2-acetamido-2-methylpropanoyl)pyrrolidin-2-yl]formamido}-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]butanamido]-2-methylpropanamido}-3-methylbutanamido]-2-methylpropanamido}acetamido)-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-3-methylbutanamido]-2-methylpropanamido}-2-methylpropanamido)butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4S)-4-{[(1R)-3-carbamoyl-1-{[(2R)-1-[(2-hydroxyethyl)amino]-3-phenylpropan-2-yl]carbamoyl}propyl]carbamoyl}-4-(2-{2-[(2S)-2-{[(2S)-1-{2-[(2S)-2-(2-{2-[(2S)-2-{2-[(2S)-4-carbamoyl-2-[(2S)-2-{2-[(2S)-2-(2-{[(2R)-1-(2-acetamido-2-methylpropanoyl)pyrrolidin-2-yl]formamido}-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]butanamido]-2-methylpropanamido}-3-methylbutanamido]-2-methylpropanamido}acetamido)-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-3-methylbutanamido]-2-methylpropanamido}-2-methylpropanamido)butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)C[C@H](NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H]1CCCN1C(=O)C(C)(C)NC(C)=O)C(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(O)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CNCCO)CC1=CC=CC=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C94H155N23O25/c1-49(2)45-60(74(130)111-94(24,25)86(142)116-42-29-33-61(116)75(131)106-67(50(3)4)77(133)114-92(20,21)84(140)115-91(18,19)82(138)105-58(37-40-66(123)124)72(128)104-57(35-38-63(95)120)71(127)101-56(47-97-41-44-118)46-55-31-27-26-28-32-55)102-65(122)48-98-79(135)87(10,11)113-78(134)68(51(5)6)107-83(139)90(16,17)110-73(129)59(36-39-64(96)121)103-69(125)52(7)99-80(136)88(12,13)109-70(126)53(8)100-81(137)89(14,15)112-76(132)62-34-30-43-117(62)85(141)93(22,23)108-54(9)119/h26-28,31-32,49-53,56-62,67-68,97,118H,29-30,33-48H2,1-25H3,(H2,95,120)(H2,96,121)(H,98,135)(H,99,136)(H,100,137)(H,101,127)(H,102,122)(H,103,125)(H,104,128)(H,105,138)(H,106,131)(H,107,139)(H,108,119)(H,109,126)(H,110,129)(H,111,130)(H,112,132)(H,113,134)(H,114,133)(H,115,140)(H,123,124)/t52-,53-,56?,57?,58-,59-,60-,61-,62+,67-,68-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KYDAQHIPEIKSPP-WIPSJCMQSA-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 | NPA015577 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78440393 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139587436 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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