Showing NP-Card for Piricyclamide TLGCM(O)NGTERCLGLP (NP0011063)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 20:52:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:07:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011063 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Piricyclamide TLGCM(O)NGTERCLGLP | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Piricyclamide TLGCM(O)NGTERCLGLP is found in Microcystis. Based on a literature review very few articles have been published on 3-[(1R,4S,10S,16S,19R,22S,28R,31S,34S,40S,43S,46S)-46-(3-carbamimidamidopropyl)-2,5,8,17,20,23,26,29,32,35,38,41,44,47-tetradecahydroxy-34-[(C-hydroxycarbonimidoyl)methyl]-19,40-bis[(1R)-1-hydroxyethyl]-31-(2-methanesulfinylethyl)-4,10,22-tris(2-methylpropyl)-11-oxo-50,51-dithia-3,6,9,12,18,21,24,27,30,33,36,39,42,45,48-pentadecaazatricyclo[26.20.4.0¹²,¹⁶]Dopentaconta-2,5,8,17,20,23,26,29,32,35,38,41,44,47-tetradecaen-43-yl]propanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011063 (Piricyclamide TLGCM(O)NGTERCLGLP)
Mrv1652307012121363D
211213 0 0 0 0 999 V2000
0.3688 -7.1590 1.5769 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5830 -6.1072 0.4895 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7296 -6.5006 -0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6212 -4.7535 1.1255 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8208 -3.6148 0.1935 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2099 -3.5590 -0.8051 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1284 -2.5577 -1.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1421 -2.0956 -2.3320 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1306 -1.9132 -0.2366 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5611 -0.5411 0.1734 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5299 0.6289 -1.1839 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.5956 2.6432 -0.5924 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.9896 2.9657 1.0566 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1066 4.1886 1.1735 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2474 3.6504 1.3984 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2548 3.5788 0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7760 2.4172 0.2735 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7355 4.7255 -0.3971 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6033 5.6293 0.3133 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9115 6.0465 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1422 7.2601 -0.2329 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1524 5.1798 0.0292 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0735 5.5254 -1.0993 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5478 5.4007 -2.4741 C 0 0 2 0 0 0 0 0 0 0 0 0
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7.7050 5.7656 -3.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7982 3.7962 0.1452 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2333 2.7863 0.9933 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4257 2.3622 1.9111 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5495 2.0690 1.0144 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2527 2.4845 2.2990 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6625 3.9366 2.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4763 2.2533 3.4145 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2593 0.6177 1.1004 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1430 -0.2874 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9652 -0.7580 -0.1847 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1887 -0.8248 -0.8321 C 0 0 2 0 0 0 0 0 0 0 0 0
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6.9005 -2.9039 -1.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8379 -3.2000 -2.0335 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2340 -3.8151 -0.2623 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1760 -5.2530 -0.7538 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5097 -6.2058 0.3433 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4586 -7.6502 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9458 -5.9587 0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5174 -3.5623 0.9443 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3909 -4.1375 1.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4422 -4.3423 2.7842 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1283 -4.5551 0.8572 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4258 -3.4568 0.2344 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1746 -3.3819 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1566 -3.0349 -1.5903 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4891 5.0938 2.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8792 5.9454 1.9195 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5347 6.3012 0.5262 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4892 7.3956 0.5240 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0056 8.8866 1.3234 S 0 0 1 0 0 4 0 0 0 0 0 0
-3.4336 9.6591 0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.0578 5.6080 0.5820 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2241 6.9644 1.1712 C 0 0 2 0 0 0 0 0 0 0 0 0
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-7.5154 -1.9941 0.6018 N 0 0 0 0 0 0 0 0 0 0 0 0
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-9.6761 -3.4812 -0.6103 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7986 -4.6562 0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.9585 -3.2103 -0.8748 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7252 -2.2605 -1.7203 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9182 -4.1404 -0.7372 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1984 -4.5380 0.4306 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1321 -5.5227 0.0765 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6408 -6.8027 -0.4849 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4258 -7.6890 0.3870 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6561 -7.3086 0.9500 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8963 -7.1498 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.0458 -7.6420 1.0279 N 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2999 -3.0636 2.2810 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.3729 -7.4425 1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4908 -7.3747 -1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5473 -6.9093 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1920 -5.7096 -0.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0550 4.7943 0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4139 3.3027 2.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7587 5.2920 -0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0640 4.4384 -1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1332 6.0455 1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7102 5.5704 0.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0115 4.9464 -0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3898 6.5956 -0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7214 6.1354 -2.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4262 3.7852 -3.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6178 3.2104 -2.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0270 3.9710 -2.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.4032 4.9109 -3.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3169 6.0318 -4.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0293 3.5143 -0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2197 2.3169 0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2237 1.9060 2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8932 4.5865 2.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6566 4.0985 2.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7634 4.3467 1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3883 3.0264 4.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1114 0.2961 2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9753 -1.4157 -0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1542 1.0101 -1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7611 0.6666 -1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4802 0.1208 -3.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
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37146 1 1 0 0 0
38147 1 0 0 0 0
38148 1 0 0 0 0
39149 1 0 0 0 0
39150 1 0 0 0 0
40151 1 0 0 0 0
40152 1 0 0 0 0
44153 1 1 0 0 0
45154 1 0 0 0 0
45155 1 0 0 0 0
46156 1 1 0 0 0
47157 1 0 0 0 0
47158 1 0 0 0 0
47159 1 0 0 0 0
48160 1 0 0 0 0
48161 1 0 0 0 0
48162 1 0 0 0 0
49163 1 0 0 0 0
52164 1 0 0 0 0
52165 1 0 0 0 0
53166 1 0 0 0 0
58167 1 0 0 0 0
59168 1 1 0 0 0
60169 1 0 0 0 0
60170 1 0 0 0 0
61171 1 0 0 0 0
61172 1 0 0 0 0
63173 1 0 0 0 0
63174 1 0 0 0 0
63175 1 0 0 0 0
67176 1 0 0 0 0
68177 1 6 0 0 0
69178 1 0 0 0 0
69179 1 0 0 0 0
71180 1 0 0 0 0
71181 1 0 0 0 0
75182 1 0 0 0 0
76183 1 0 0 0 0
76184 1 0 0 0 0
79185 1 0 0 0 0
80186 1 1 0 0 0
81187 1 6 0 0 0
82188 1 0 0 0 0
82189 1 0 0 0 0
82190 1 0 0 0 0
83191 1 0 0 0 0
86192 1 0 0 0 0
87193 1 1 0 0 0
88194 1 0 0 0 0
88195 1 0 0 0 0
89196 1 0 0 0 0
89197 1 0 0 0 0
92198 1 0 0 0 0
95199 1 0 0 0 0
96200 1 1 0 0 0
97201 1 0 0 0 0
97202 1 0 0 0 0
98203 1 0 0 0 0
98204 1 0 0 0 0
99205 1 0 0 0 0
99206 1 0 0 0 0
100207 1 0 0 0 0
102208 1 0 0 0 0
103209 1 0 0 0 0
103210 1 0 0 0 0
106211 1 0 0 0 0
M END
3D MOL for NP0011063 (Piricyclamide TLGCM(O)NGTERCLGLP)
RDKit 3D
211213 0 0 0 0 0 0 0 0999 V2000
0.3688 -7.1590 1.5769 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5830 -6.1072 0.4895 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7296 -6.5006 -0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6212 -4.7535 1.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8208 -3.6148 0.1935 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2099 -3.5590 -0.8051 N 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5611 -0.5411 0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9896 2.9657 1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1066 4.1886 1.1735 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2474 3.6504 1.3984 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2548 3.5788 0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7760 2.4172 0.2735 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7355 4.7255 -0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6033 5.6293 0.3133 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9115 6.0465 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1422 7.2601 -0.2329 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1524 5.1798 0.0292 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0735 5.5254 -1.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5478 5.4007 -2.4741 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1206 4.0231 -2.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7050 5.7656 -3.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7982 3.7962 0.1452 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2333 2.7863 0.9933 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4257 2.3622 1.9111 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5495 2.0690 1.0144 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2527 2.4845 2.2990 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6625 3.9366 2.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4763 2.2533 3.4145 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2593 0.6177 1.1004 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1430 -0.2874 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9652 -0.7580 -0.1847 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1887 -0.8248 -0.8321 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8782 0.2371 -1.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.9434 -1.2504 -3.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6152 -1.7661 -1.8073 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9005 -2.9039 -1.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8379 -3.2000 -2.0335 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2340 -3.8151 -0.2623 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1760 -5.2530 -0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5097 -6.2058 0.3433 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4586 -7.6502 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9458 -5.9587 0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5174 -3.5623 0.9443 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3909 -4.1375 1.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4422 -4.3423 2.7842 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1283 -4.5551 0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4258 -3.4568 0.2344 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1746 -3.3819 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1566 -3.0349 -1.5903 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4891 5.0938 2.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5075 5.5904 2.9246 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7498 5.4675 2.7045 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8792 5.9454 1.9195 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5347 6.3012 0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4892 7.3956 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0056 8.8866 1.3234 S 0 0 0 0 0 4 0 0 0 0 0 0
-3.4336 9.6591 0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9737 8.8581 2.8190 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0511 5.0497 2.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0859 4.4668 3.2403 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0784 4.7588 1.2126 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0578 5.6080 0.5820 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2241 6.9644 1.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2830 7.6447 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1069 8.9175 -0.2453 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.3674 7.0343 0.1557 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8737 5.6783 -0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7468 6.8166 -1.4326 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8417 4.5177 -1.7126 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6389 3.3373 -1.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8701 2.0947 -1.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0681 2.0833 -2.5982 O 0 0 0 0 0 0 0 0 0 0 0 0
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-7.1613 0.5117 -0.0903 C 0 0 1 0 0 0 0 0 0 0 0 0
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-8.3186 0.2869 -2.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2015 -0.5125 1.7327 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5154 -1.9941 0.6018 N 0 0 0 0 0 0 0 0 0 0 0 0
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-8.3583 -3.3194 -1.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
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-9.7986 -4.6562 0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1361 -5.7389 -0.2628 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5642 -4.6141 1.6240 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7252 -2.2605 -1.7203 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9182 -4.1404 -0.7372 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1984 -4.5380 0.4306 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.6408 -6.8027 -0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4258 -7.6890 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6561 -7.3086 0.9500 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8963 -7.1498 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0796 -6.6348 -0.7979 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0458 -7.6420 1.0279 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6341 -3.3918 1.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2999 -3.0636 2.2810 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4893 -2.6664 0.9347 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3729 -7.4425 1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2881 -6.7774 2.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3344 -6.1380 -0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4908 -7.3747 -1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5473 -6.9093 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1920 -5.7096 -0.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2342 -4.6886 2.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4362 -4.6216 1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6148 -2.6754 0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0550 4.7943 0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4139 3.3027 2.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7587 5.2920 -0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0640 4.4384 -1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1332 6.0455 1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7102 5.5704 0.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0115 4.9464 -0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3898 6.5956 -0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7214 6.1354 -2.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4262 3.7852 -3.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6178 3.2104 -2.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0270 3.9710 -2.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2310 6.6132 -2.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4032 4.9109 -3.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3169 6.0318 -4.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0293 3.5143 -0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2197 2.3169 0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2237 1.9060 2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8932 4.5865 2.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6566 4.0985 2.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7634 4.3467 1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3883 3.0264 4.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1114 0.2961 2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9753 -1.4157 -0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1542 1.0101 -1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7611 0.6666 -1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4802 0.1208 -3.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0441 -1.2843 -2.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1565 -0.5220 -3.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1193 -2.0196 -3.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3542 -3.6556 -0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9998 -5.3331 -1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2623 -5.4868 -1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8594 -6.0893 1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3967 -7.9829 0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0876 -8.3043 0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7159 -7.7918 -1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9846 -4.9806 1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2872 -6.7530 1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6123 -5.8960 -0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9502 -2.7624 1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4037 -5.3748 0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4873 -5.1051 1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0238 -2.5582 0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9644 5.4109 3.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1883 6.9100 2.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2718 5.4989 -0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5054 7.1019 0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1546 10.6805 0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8676 9.1253 -0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.6698 6.8154 2.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6228 9.1204 -1.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5036 9.6642 0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.4830 3.3904 -2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0730 0.4126 -0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3009 1.3950 0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7258 1.7756 -0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1759 -0.3350 -2.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3539 -0.2590 -2.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2900 1.1868 -2.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0392 -0.3414 -0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2974 -2.2161 1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7342 -2.6316 1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
24 26 1 0
22 27 1 0
27 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
31 33 1 0
30 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 2 0
42 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
46 48 1 0
44 49 1 0
49 50 1 0
50 51 2 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 2 0
14 56 1 0
56 57 2 0
56 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
62 61 1 6
62 63 1 0
62 64 2 0
59 65 1 0
65 66 2 0
65 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
70 72 2 0
68 73 1 0
73 74 2 0
73 75 1 0
75 76 1 0
76 77 1 0
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77 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
81 83 1 0
80 84 1 0
84 85 2 0
84 86 1 0
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90 92 1 0
87 93 1 0
93 94 2 0
93 95 1 0
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96 97 1 0
97 98 1 0
98 99 1 0
99100 1 0
100101 1 0
101102 2 0
101103 1 0
96104 1 0
104105 2 0
104106 1 0
54 5 1 0
106 9 1 0
41 37 1 0
1107 1 0
1108 1 0
1109 1 0
2110 1 6
3111 1 0
3112 1 0
3113 1 0
4114 1 0
4115 1 0
5116 1 1
6117 1 0
9118 1 6
10119 1 0
10120 1 0
13121 1 0
13122 1 0
14123 1 6
15124 1 0
18125 1 0
18126 1 0
19127 1 0
22128 1 1
23129 1 0
23130 1 0
24131 1 1
25132 1 0
25133 1 0
25134 1 0
26135 1 0
26136 1 0
26137 1 0
27138 1 0
30139 1 6
31140 1 1
32141 1 0
32142 1 0
32143 1 0
33144 1 0
34145 1 0
37146 1 1
38147 1 0
38148 1 0
39149 1 0
39150 1 0
40151 1 0
40152 1 0
44153 1 1
45154 1 0
45155 1 0
46156 1 1
47157 1 0
47158 1 0
47159 1 0
48160 1 0
48161 1 0
48162 1 0
49163 1 0
52164 1 0
52165 1 0
53166 1 0
58167 1 0
59168 1 1
60169 1 0
60170 1 0
61171 1 0
61172 1 0
63173 1 0
63174 1 0
63175 1 0
67176 1 0
68177 1 6
69178 1 0
69179 1 0
71180 1 0
71181 1 0
75182 1 0
76183 1 0
76184 1 0
79185 1 0
80186 1 1
81187 1 6
82188 1 0
82189 1 0
82190 1 0
83191 1 0
86192 1 0
87193 1 1
88194 1 0
88195 1 0
89196 1 0
89197 1 0
92198 1 0
95199 1 0
96200 1 1
97201 1 0
97202 1 0
98203 1 0
98204 1 0
99205 1 0
99206 1 0
100207 1 0
102208 1 0
103209 1 0
103210 1 0
106211 1 0
M END
3D SDF for NP0011063 (Piricyclamide TLGCM(O)NGTERCLGLP)
Mrv1652307012121363D
211213 0 0 0 0 999 V2000
0.3688 -7.1590 1.5769 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5830 -6.1072 0.4895 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7296 -6.5006 -0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6212 -4.7535 1.1255 C 0 0 2 0 0 0 0 0 0 0 0 0
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NP0011063
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NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]3([H])N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])SSC2([H])[H])C([H])([H])C([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])C([H])([H])C3([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[S@](=O)C([H])([H])[H])C([H])([H])C(=O)N([H])[H])[C@]([H])(O[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C63H105N19O21S3/c1-29(2)20-37-51(91)68-24-45(86)71-40(22-31(5)6)62(102)82-18-11-13-43(82)59(99)81-50(33(8)84)61(101)78-38(21-30(3)4)52(92)69-25-46(87)72-41-27-104-105-28-42(58(98)76-37)79-54(94)34(12-10-17-67-63(65)66)73-55(95)35(14-15-48(89)90)75-60(100)49(32(7)83)80-47(88)26-70-53(93)39(23-44(64)85)77-56(96)36(74-57(41)97)16-19-106(9)103/h29-43,49-50,83-84H,10-28H2,1-9H3,(H2,64,85)(H,68,91)(H,69,92)(H,70,93)(H,71,86)(H,72,87)(H,73,95)(H,74,97)(H,75,100)(H,76,98)(H,77,96)(H,78,101)(H,79,94)(H,80,88)(H,81,99)(H,89,90)(H4,65,66,67)/t32-,33-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,49+,50-,106-/m1/s1
> <INCHI_KEY>
AJEAJMSDIHYTQZ-ZYBLOIBVSA-N
> <FORMULA>
C63H105N19O21S3
> <MOLECULAR_WEIGHT>
1560.83
> <EXACT_MASS>
1559.689454999
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
211
> <JCHEM_AVERAGE_POLARIZABILITY>
158.5978473899336
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(1R,4S,10S,16S,19R,22S,28R,31S,34S,40S,43S,46S)-46-(3-carbamimidamidopropyl)-34-(carbamoylmethyl)-19,40-bis[(1R)-1-hydroxyethyl]-31-{2-[(R)-methanesulfinyl]ethyl}-4,10,22-tris(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44,47-pentadecaoxo-50,51-dithia-3,6,9,12,18,21,24,27,30,33,36,39,42,45,48-pentadecaazatricyclo[26.20.4.0^{12,16}]dopentacontan-43-yl]propanoic acid
> <ALOGPS_LOGP>
-1.22
> <JCHEM_LOGP>
-13.276511268667889
> <ALOGPS_LOGS>
-3.00
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.484400163893959
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.607554781721766
> <JCHEM_PKA_STRONGEST_BASIC>
11.099368264842896
> <JCHEM_POLAR_SURFACE_AREA>
627.5299999999999
> <JCHEM_REFRACTIVITY>
391.4106000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.55e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(1R,4S,10S,16S,19R,22S,28R,31S,34S,40S,43S,46S)-46-(3-carbamimidamidopropyl)-34-(carbamoylmethyl)-19,40-bis[(1R)-1-hydroxyethyl]-31-{2-[(R)-methanesulfinyl]ethyl}-4,10,22-tris(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44,47-pentadecaoxo-50,51-dithia-3,6,9,12,18,21,24,27,30,33,36,39,42,45,48-pentadecaazatricyclo[26.20.4.0^{12,16}]dopentacontan-43-yl]propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0011063 (Piricyclamide TLGCM(O)NGTERCLGLP)
RDKit 3D
211213 0 0 0 0 0 0 0 0999 V2000
0.3688 -7.1590 1.5769 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5830 -6.1072 0.4895 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7296 -6.5006 -0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6212 -4.7535 1.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8208 -3.6148 0.1935 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2099 -3.5590 -0.8051 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1284 -2.5577 -1.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1421 -2.0956 -2.3320 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1306 -1.9132 -0.2366 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5611 -0.5411 0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5299 0.6289 -1.1839 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.5956 2.6432 -0.5924 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.9896 2.9657 1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1066 4.1886 1.1735 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2474 3.6504 1.3984 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2548 3.5788 0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7760 2.4172 0.2735 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7355 4.7255 -0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6033 5.6293 0.3133 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9115 6.0465 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1422 7.2601 -0.2329 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1524 5.1798 0.0292 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0735 5.5254 -1.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5478 5.4007 -2.4741 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1206 4.0231 -2.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7050 5.7656 -3.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7982 3.7962 0.1452 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2333 2.7863 0.9933 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4257 2.3622 1.9111 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5495 2.0690 1.0144 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2527 2.4845 2.2990 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6625 3.9366 2.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4763 2.2533 3.4145 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2593 0.6177 1.1004 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1430 -0.2874 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9652 -0.7580 -0.1847 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1887 -0.8248 -0.8321 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8782 0.2371 -1.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2582 -0.5492 -2.8769 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9434 -1.2504 -3.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6152 -1.7661 -1.8073 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9005 -2.9039 -1.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8379 -3.2000 -2.0335 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2340 -3.8151 -0.2623 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1760 -5.2530 -0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5097 -6.2058 0.3433 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4586 -7.6502 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9458 -5.9587 0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5174 -3.5623 0.9443 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3909 -4.1375 1.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4422 -4.3423 2.7842 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1283 -4.5551 0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4258 -3.4568 0.2344 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1746 -3.3819 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1566 -3.0349 -1.5903 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4891 5.0938 2.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5075 5.5904 2.9246 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7498 5.4675 2.7045 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8792 5.9454 1.9195 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5347 6.3012 0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4892 7.3956 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0056 8.8866 1.3234 S 0 0 0 0 0 4 0 0 0 0 0 0
-3.4336 9.6591 0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9737 8.8581 2.8190 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0511 5.0497 2.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0859 4.4668 3.2403 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0784 4.7588 1.2126 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0578 5.6080 0.5820 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2241 6.9644 1.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2830 7.6447 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1069 8.9175 -0.2453 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.3674 7.0343 0.1557 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8737 5.6783 -0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7468 6.8166 -1.4326 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8417 4.5177 -1.7126 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6389 3.3373 -1.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8701 2.0947 -1.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0681 2.0833 -2.5982 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9511 0.9552 -0.7536 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1613 0.5117 -0.0903 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4032 0.6573 -0.9047 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3186 0.2869 -2.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2015 -0.5125 1.7327 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5154 -1.9941 0.6018 N 0 0 0 0 0 0 0 0 0 0 0 0
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-8.3583 -3.3194 -1.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6761 -3.4812 -0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7986 -4.6562 0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1361 -5.7389 -0.2628 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5642 -4.6141 1.6240 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7252 -2.2605 -1.7203 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9182 -4.1404 -0.7372 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1984 -4.5380 0.4306 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1321 -5.5227 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6408 -6.8027 -0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4258 -7.6890 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6561 -7.3086 0.9500 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8963 -7.1498 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0796 -6.6348 -0.7979 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0458 -7.6420 1.0279 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6341 -3.3918 1.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2999 -3.0636 2.2810 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4893 -2.6664 0.9347 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3729 -7.4425 1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2881 -6.7774 2.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3344 -6.1380 -0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4908 -7.3747 -1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5473 -6.9093 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1920 -5.7096 -0.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2342 -4.6886 2.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6148 -2.6754 0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4139 3.3027 2.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7587 5.2920 -0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0640 4.4384 -1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1332 6.0455 1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7102 5.5704 0.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0115 4.9464 -0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3898 6.5956 -0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7214 6.1354 -2.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4262 3.7852 -3.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6178 3.2104 -2.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0270 3.9710 -2.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2310 6.6132 -2.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4032 4.9109 -3.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3169 6.0318 -4.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0293 3.5143 -0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2197 2.3169 0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2237 1.9060 2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8932 4.5865 2.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6566 4.0985 2.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7634 4.3467 1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3883 3.0264 4.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1114 0.2961 2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9753 -1.4157 -0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1542 1.0101 -1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7611 0.6666 -1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4802 0.1208 -3.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0441 -1.2843 -2.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1565 -0.5220 -3.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1193 -2.0196 -3.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3542 -3.6556 -0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9998 -5.3331 -1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2623 -5.4868 -1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8594 -6.0893 1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3967 -7.9829 0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0876 -8.3043 0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7159 -7.7918 -1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9846 -4.9806 1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2872 -6.7530 1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6123 -5.8960 -0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9502 -2.7624 1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4037 -5.3748 0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4873 -5.1051 1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0238 -2.5582 0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9644 5.4109 3.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
2 3 1 0
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4 5 1 0
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7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
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20 22 1 0
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24 25 1 0
24 26 1 0
22 27 1 0
27 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
31 33 1 0
30 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 2 0
42 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
46 48 1 0
44 49 1 0
49 50 1 0
50 51 2 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 2 0
14 56 1 0
56 57 2 0
56 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
62 61 1 6
62 63 1 0
62 64 2 0
59 65 1 0
65 66 2 0
65 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
70 72 2 0
68 73 1 0
73 74 2 0
73 75 1 0
75 76 1 0
76 77 1 0
77 78 2 0
77 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
81 83 1 0
80 84 1 0
84 85 2 0
84 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
89 90 1 0
90 91 2 0
90 92 1 0
87 93 1 0
93 94 2 0
93 95 1 0
95 96 1 0
96 97 1 0
97 98 1 0
98 99 1 0
99100 1 0
100101 1 0
101102 2 0
101103 1 0
96104 1 0
104105 2 0
104106 1 0
54 5 1 0
106 9 1 0
41 37 1 0
1107 1 0
1108 1 0
1109 1 0
2110 1 6
3111 1 0
3112 1 0
3113 1 0
4114 1 0
4115 1 0
5116 1 1
6117 1 0
9118 1 6
10119 1 0
10120 1 0
13121 1 0
13122 1 0
14123 1 6
15124 1 0
18125 1 0
18126 1 0
19127 1 0
22128 1 1
23129 1 0
23130 1 0
24131 1 1
25132 1 0
25133 1 0
25134 1 0
26135 1 0
26136 1 0
26137 1 0
27138 1 0
30139 1 6
31140 1 1
32141 1 0
32142 1 0
32143 1 0
33144 1 0
34145 1 0
37146 1 1
38147 1 0
38148 1 0
39149 1 0
39150 1 0
40151 1 0
40152 1 0
44153 1 1
45154 1 0
45155 1 0
46156 1 1
47157 1 0
47158 1 0
47159 1 0
48160 1 0
48161 1 0
48162 1 0
49163 1 0
52164 1 0
52165 1 0
53166 1 0
58167 1 0
59168 1 1
60169 1 0
60170 1 0
61171 1 0
61172 1 0
63173 1 0
63174 1 0
63175 1 0
67176 1 0
68177 1 6
69178 1 0
69179 1 0
71180 1 0
71181 1 0
75182 1 0
76183 1 0
76184 1 0
79185 1 0
80186 1 1
81187 1 6
82188 1 0
82189 1 0
82190 1 0
83191 1 0
86192 1 0
87193 1 1
88194 1 0
88195 1 0
89196 1 0
89197 1 0
92198 1 0
95199 1 0
96200 1 1
97201 1 0
97202 1 0
98203 1 0
98204 1 0
99205 1 0
99206 1 0
100207 1 0
102208 1 0
103209 1 0
103210 1 0
106211 1 0
M END
PDB for NP0011063 (Piricyclamide TLGCM(O)NGTERCLGLP)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 0.369 -7.159 1.577 0.00 0.00 C+0 HETATM 2 C UNK 0 0.583 -6.107 0.490 0.00 0.00 C+0 HETATM 3 C UNK 0 1.730 -6.501 -0.357 0.00 0.00 C+0 HETATM 4 C UNK 0 0.621 -4.753 1.125 0.00 0.00 C+0 HETATM 5 C UNK 0 0.821 -3.615 0.194 0.00 0.00 C+0 HETATM 6 N UNK 0 -0.210 -3.559 -0.805 0.00 0.00 N+0 HETATM 7 C UNK 0 -1.128 -2.558 -1.113 0.00 0.00 C+0 HETATM 8 O UNK 0 -1.142 -2.096 -2.332 0.00 0.00 O+0 HETATM 9 C UNK 0 -2.131 -1.913 -0.237 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.561 -0.541 0.173 0.00 0.00 C+0 HETATM 11 S UNK 0 -1.530 0.629 -1.184 0.00 0.00 S+0 HETATM 12 S UNK 0 -1.596 2.643 -0.592 0.00 0.00 S+0 HETATM 13 C UNK 0 -0.990 2.966 1.057 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.107 4.189 1.174 0.00 0.00 C+0 HETATM 15 N UNK 0 1.247 3.650 1.398 0.00 0.00 N+0 HETATM 16 C UNK 0 2.255 3.579 0.429 0.00 0.00 C+0 HETATM 17 O UNK 0 2.776 2.417 0.274 0.00 0.00 O+0 HETATM 18 C UNK 0 2.736 4.726 -0.397 0.00 0.00 C+0 HETATM 19 N UNK 0 3.603 5.629 0.313 0.00 0.00 N+0 HETATM 20 C UNK 0 4.912 6.046 0.038 0.00 0.00 C+0 HETATM 21 O UNK 0 5.142 7.260 -0.233 0.00 0.00 O+0 HETATM 22 C UNK 0 6.152 5.180 0.029 0.00 0.00 C+0 HETATM 23 C UNK 0 7.074 5.525 -1.099 0.00 0.00 C+0 HETATM 24 C UNK 0 6.548 5.401 -2.474 0.00 0.00 C+0 HETATM 25 C UNK 0 6.121 4.023 -2.853 0.00 0.00 C+0 HETATM 26 C UNK 0 7.705 5.766 -3.418 0.00 0.00 C+0 HETATM 27 N UNK 0 5.798 3.796 0.145 0.00 0.00 N+0 HETATM 28 C UNK 0 6.233 2.786 0.993 0.00 0.00 C+0 HETATM 29 O UNK 0 5.426 2.362 1.911 0.00 0.00 O+0 HETATM 30 C UNK 0 7.550 2.069 1.014 0.00 0.00 C+0 HETATM 31 C UNK 0 8.253 2.485 2.299 0.00 0.00 C+0 HETATM 32 C UNK 0 8.662 3.937 2.291 0.00 0.00 C+0 HETATM 33 O UNK 0 7.476 2.253 3.414 0.00 0.00 O+0 HETATM 34 N UNK 0 7.259 0.618 1.100 0.00 0.00 N+0 HETATM 35 C UNK 0 7.143 -0.287 0.066 0.00 0.00 C+0 HETATM 36 O UNK 0 5.965 -0.758 -0.185 0.00 0.00 O+0 HETATM 37 C UNK 0 8.189 -0.825 -0.832 0.00 0.00 C+0 HETATM 38 C UNK 0 8.878 0.237 -1.626 0.00 0.00 C+0 HETATM 39 C UNK 0 9.258 -0.549 -2.877 0.00 0.00 C+0 HETATM 40 C UNK 0 7.943 -1.250 -3.145 0.00 0.00 C+0 HETATM 41 N UNK 0 7.615 -1.766 -1.807 0.00 0.00 N+0 HETATM 42 C UNK 0 6.901 -2.904 -1.384 0.00 0.00 C+0 HETATM 43 O UNK 0 5.838 -3.200 -2.034 0.00 0.00 O+0 HETATM 44 C UNK 0 7.234 -3.815 -0.262 0.00 0.00 C+0 HETATM 45 C UNK 0 7.176 -5.253 -0.754 0.00 0.00 C+0 HETATM 46 C UNK 0 7.510 -6.206 0.343 0.00 0.00 C+0 HETATM 47 C UNK 0 7.459 -7.650 -0.111 0.00 0.00 C+0 HETATM 48 C UNK 0 8.946 -5.959 0.799 0.00 0.00 C+0 HETATM 49 N UNK 0 6.517 -3.562 0.944 0.00 0.00 N+0 HETATM 50 C UNK 0 5.391 -4.138 1.506 0.00 0.00 C+0 HETATM 51 O UNK 0 5.442 -4.342 2.784 0.00 0.00 O+0 HETATM 52 C UNK 0 4.128 -4.555 0.857 0.00 0.00 C+0 HETATM 53 N UNK 0 3.426 -3.457 0.234 0.00 0.00 N+0 HETATM 54 C UNK 0 2.175 -3.382 -0.333 0.00 0.00 C+0 HETATM 55 O UNK 0 2.157 -3.035 -1.590 0.00 0.00 O+0 HETATM 56 C UNK 0 -0.489 5.094 2.280 0.00 0.00 C+0 HETATM 57 O UNK 0 0.507 5.590 2.925 0.00 0.00 O+0 HETATM 58 N UNK 0 -1.750 5.468 2.704 0.00 0.00 N+0 HETATM 59 C UNK 0 -2.879 5.945 1.920 0.00 0.00 C+0 HETATM 60 C UNK 0 -2.535 6.301 0.526 0.00 0.00 C+0 HETATM 61 C UNK 0 -1.489 7.396 0.524 0.00 0.00 C+0 HETATM 62 S UNK 0 -2.006 8.887 1.323 0.00 0.00 S+0 HETATM 63 C UNK 0 -3.434 9.659 0.617 0.00 0.00 C+0 HETATM 64 O UNK 0 -1.974 8.858 2.819 0.00 0.00 O+0 HETATM 65 C UNK 0 -4.051 5.050 2.087 0.00 0.00 C+0 HETATM 66 O UNK 0 -4.086 4.467 3.240 0.00 0.00 O+0 HETATM 67 N UNK 0 -5.078 4.759 1.213 0.00 0.00 N+0 HETATM 68 C UNK 0 -6.058 5.608 0.582 0.00 0.00 C+0 HETATM 69 C UNK 0 -6.224 6.964 1.171 0.00 0.00 C+0 HETATM 70 C UNK 0 -7.283 7.645 0.336 0.00 0.00 C+0 HETATM 71 N UNK 0 -7.107 8.918 -0.245 0.00 0.00 N+0 HETATM 72 O UNK 0 -8.367 7.034 0.156 0.00 0.00 O+0 HETATM 73 C UNK 0 -5.874 5.678 -0.915 0.00 0.00 C+0 HETATM 74 O UNK 0 -5.747 6.817 -1.433 0.00 0.00 O+0 HETATM 75 N UNK 0 -5.842 4.518 -1.713 0.00 0.00 N+0 HETATM 76 C UNK 0 -6.639 3.337 -1.426 0.00 0.00 C+0 HETATM 77 C UNK 0 -5.870 2.095 -1.593 0.00 0.00 C+0 HETATM 78 O UNK 0 -5.068 2.083 -2.598 0.00 0.00 O+0 HETATM 79 N UNK 0 -5.951 0.955 -0.754 0.00 0.00 N+0 HETATM 80 C UNK 0 -7.161 0.512 -0.090 0.00 0.00 C+0 HETATM 81 C UNK 0 -8.403 0.657 -0.905 0.00 0.00 C+0 HETATM 82 C UNK 0 -8.319 0.287 -2.335 0.00 0.00 C+0 HETATM 83 O UNK 0 -9.475 0.112 -0.187 0.00 0.00 O+0 HETATM 84 C UNK 0 -7.008 -0.720 0.703 0.00 0.00 C+0 HETATM 85 O UNK 0 -6.202 -0.513 1.733 0.00 0.00 O+0 HETATM 86 N UNK 0 -7.515 -1.994 0.602 0.00 0.00 N+0 HETATM 87 C UNK 0 -7.260 -3.141 -0.224 0.00 0.00 C+0 HETATM 88 C UNK 0 -8.358 -3.319 -1.280 0.00 0.00 C+0 HETATM 89 C UNK 0 -9.676 -3.481 -0.610 0.00 0.00 C+0 HETATM 90 C UNK 0 -9.799 -4.656 0.271 0.00 0.00 C+0 HETATM 91 O UNK 0 -10.136 -5.739 -0.263 0.00 0.00 O+0 HETATM 92 O UNK 0 -9.564 -4.614 1.624 0.00 0.00 O+0 HETATM 93 C UNK 0 -5.958 -3.210 -0.875 0.00 0.00 C+0 HETATM 94 O UNK 0 -5.725 -2.260 -1.720 0.00 0.00 O+0 HETATM 95 N UNK 0 -4.918 -4.140 -0.737 0.00 0.00 N+0 HETATM 96 C UNK 0 -4.198 -4.538 0.431 0.00 0.00 C+0 HETATM 97 C UNK 0 -3.132 -5.523 0.077 0.00 0.00 C+0 HETATM 98 C UNK 0 -3.641 -6.803 -0.485 0.00 0.00 C+0 HETATM 99 C UNK 0 -4.426 -7.689 0.387 0.00 0.00 C+0 HETATM 100 N UNK 0 -5.656 -7.309 0.950 0.00 0.00 N+0 HETATM 101 C UNK 0 -6.896 -7.150 0.319 0.00 0.00 C+0 HETATM 102 N UNK 0 -7.080 -6.635 -0.798 0.00 0.00 N+0 HETATM 103 N UNK 0 -8.046 -7.642 1.028 0.00 0.00 N+0 HETATM 104 C UNK 0 -3.634 -3.392 1.223 0.00 0.00 C+0 HETATM 105 O UNK 0 -4.300 -3.064 2.281 0.00 0.00 O+0 HETATM 106 N UNK 0 -2.489 -2.666 0.935 0.00 0.00 N+0 HETATM 107 H UNK 0 1.373 -7.442 1.929 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.288 -6.777 2.370 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.094 -8.032 1.088 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.334 -6.138 -0.157 0.00 0.00 H+0 HETATM 111 H UNK 0 1.491 -7.375 -1.027 0.00 0.00 H+0 HETATM 112 H UNK 0 2.547 -6.909 0.310 0.00 0.00 H+0 HETATM 113 H UNK 0 2.192 -5.710 -0.966 0.00 0.00 H+0 HETATM 114 H UNK 0 1.234 -4.689 2.046 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.436 -4.622 1.538 0.00 0.00 H+0 HETATM 116 H UNK 0 0.615 -2.675 0.837 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.269 -4.442 -1.416 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.050 -1.619 -0.842 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.189 -0.165 1.015 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.529 -0.617 0.555 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.833 3.132 1.775 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.494 2.030 1.418 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.055 4.794 0.249 0.00 0.00 H+0 HETATM 124 H UNK 0 1.414 3.303 2.389 0.00 0.00 H+0 HETATM 125 H UNK 0 1.759 5.292 -0.617 0.00 0.00 H+0 HETATM 126 H UNK 0 3.064 4.438 -1.405 0.00 0.00 H+0 HETATM 127 H UNK 0 3.133 6.045 1.188 0.00 0.00 H+0 HETATM 128 H UNK 0 6.710 5.570 0.952 0.00 0.00 H+0 HETATM 129 H UNK 0 8.011 4.946 -0.924 0.00 0.00 H+0 HETATM 130 H UNK 0 7.390 6.596 -0.914 0.00 0.00 H+0 HETATM 131 H UNK 0 5.721 6.135 -2.594 0.00 0.00 H+0 HETATM 132 H UNK 0 6.426 3.785 -3.927 0.00 0.00 H+0 HETATM 133 H UNK 0 6.618 3.210 -2.276 0.00 0.00 H+0 HETATM 134 H UNK 0 5.027 3.971 -2.873 0.00 0.00 H+0 HETATM 135 H UNK 0 8.231 6.613 -2.936 0.00 0.00 H+0 HETATM 136 H UNK 0 8.403 4.911 -3.424 0.00 0.00 H+0 HETATM 137 H UNK 0 7.317 6.032 -4.418 0.00 0.00 H+0 HETATM 138 H UNK 0 5.029 3.514 -0.567 0.00 0.00 H+0 HETATM 139 H UNK 0 8.220 2.317 0.202 0.00 0.00 H+0 HETATM 140 H UNK 0 9.224 1.906 2.340 0.00 0.00 H+0 HETATM 141 H UNK 0 7.893 4.587 2.793 0.00 0.00 H+0 HETATM 142 H UNK 0 9.657 4.098 2.785 0.00 0.00 H+0 HETATM 143 H UNK 0 8.763 4.347 1.263 0.00 0.00 H+0 HETATM 144 H UNK 0 7.388 3.026 4.011 0.00 0.00 H+0 HETATM 145 H UNK 0 7.111 0.296 2.085 0.00 0.00 H+0 HETATM 146 H UNK 0 8.975 -1.416 -0.321 0.00 0.00 H+0 HETATM 147 H UNK 0 8.154 1.010 -1.973 0.00 0.00 H+0 HETATM 148 H UNK 0 9.761 0.667 -1.112 0.00 0.00 H+0 HETATM 149 H UNK 0 9.480 0.121 -3.732 0.00 0.00 H+0 HETATM 150 H UNK 0 10.044 -1.284 -2.681 0.00 0.00 H+0 HETATM 151 H UNK 0 7.157 -0.522 -3.432 0.00 0.00 H+0 HETATM 152 H UNK 0 8.119 -2.020 -3.889 0.00 0.00 H+0 HETATM 153 H UNK 0 8.354 -3.656 -0.110 0.00 0.00 H+0 HETATM 154 H UNK 0 8.000 -5.333 -1.530 0.00 0.00 H+0 HETATM 155 H UNK 0 6.262 -5.487 -1.328 0.00 0.00 H+0 HETATM 156 H UNK 0 6.859 -6.089 1.227 0.00 0.00 H+0 HETATM 157 H UNK 0 6.397 -7.983 0.083 0.00 0.00 H+0 HETATM 158 H UNK 0 8.088 -8.304 0.503 0.00 0.00 H+0 HETATM 159 H UNK 0 7.716 -7.792 -1.163 0.00 0.00 H+0 HETATM 160 H UNK 0 8.985 -4.981 1.313 0.00 0.00 H+0 HETATM 161 H UNK 0 9.287 -6.753 1.497 0.00 0.00 H+0 HETATM 162 H UNK 0 9.612 -5.896 -0.092 0.00 0.00 H+0 HETATM 163 H UNK 0 6.950 -2.762 1.530 0.00 0.00 H+0 HETATM 164 H UNK 0 4.404 -5.375 0.122 0.00 0.00 H+0 HETATM 165 H UNK 0 3.487 -5.105 1.578 0.00 0.00 H+0 HETATM 166 H UNK 0 4.024 -2.558 0.225 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.964 5.411 3.749 0.00 0.00 H+0 HETATM 168 H UNK 0 -3.188 6.910 2.423 0.00 0.00 H+0 HETATM 169 H UNK 0 -2.272 5.499 -0.153 0.00 0.00 H+0 HETATM 170 H UNK 0 -3.431 6.795 0.065 0.00 0.00 H+0 HETATM 171 H UNK 0 -1.352 7.649 -0.571 0.00 0.00 H+0 HETATM 172 H UNK 0 -0.505 7.102 0.875 0.00 0.00 H+0 HETATM 173 H UNK 0 -4.197 9.816 1.431 0.00 0.00 H+0 HETATM 174 H UNK 0 -3.155 10.681 0.288 0.00 0.00 H+0 HETATM 175 H UNK 0 -3.868 9.125 -0.242 0.00 0.00 H+0 HETATM 176 H UNK 0 -5.189 3.724 0.940 0.00 0.00 H+0 HETATM 177 H UNK 0 -7.085 5.125 0.669 0.00 0.00 H+0 HETATM 178 H UNK 0 -5.308 7.564 1.230 0.00 0.00 H+0 HETATM 179 H UNK 0 -6.670 6.815 2.192 0.00 0.00 H+0 HETATM 180 H UNK 0 -7.623 9.120 -1.144 0.00 0.00 H+0 HETATM 181 H UNK 0 -6.504 9.664 0.151 0.00 0.00 H+0 HETATM 182 H UNK 0 -5.223 4.484 -2.551 0.00 0.00 H+0 HETATM 183 H UNK 0 -7.087 3.369 -0.431 0.00 0.00 H+0 HETATM 184 H UNK 0 -7.483 3.390 -2.172 0.00 0.00 H+0 HETATM 185 H UNK 0 -5.073 0.413 -0.613 0.00 0.00 H+0 HETATM 186 H UNK 0 -7.301 1.395 0.689 0.00 0.00 H+0 HETATM 187 H UNK 0 -8.726 1.776 -0.927 0.00 0.00 H+0 HETATM 188 H UNK 0 -9.176 -0.335 -2.680 0.00 0.00 H+0 HETATM 189 H UNK 0 -7.354 -0.259 -2.511 0.00 0.00 H+0 HETATM 190 H UNK 0 -8.290 1.187 -2.995 0.00 0.00 H+0 HETATM 191 H UNK 0 -10.039 -0.341 -0.888 0.00 0.00 H+0 HETATM 192 H UNK 0 -8.297 -2.216 1.334 0.00 0.00 H+0 HETATM 193 H UNK 0 -7.359 -4.090 0.395 0.00 0.00 H+0 HETATM 194 H UNK 0 -8.392 -2.474 -1.962 0.00 0.00 H+0 HETATM 195 H UNK 0 -8.050 -4.248 -1.837 0.00 0.00 H+0 HETATM 196 H UNK 0 -9.904 -2.567 -0.007 0.00 0.00 H+0 HETATM 197 H UNK 0 -10.509 -3.535 -1.350 0.00 0.00 H+0 HETATM 198 H UNK 0 -8.954 -5.244 2.102 0.00 0.00 H+0 HETATM 199 H UNK 0 -4.594 -4.626 -1.651 0.00 0.00 H+0 HETATM 200 H UNK 0 -4.912 -5.107 1.101 0.00 0.00 H+0 HETATM 201 H UNK 0 -2.475 -5.092 -0.757 0.00 0.00 H+0 HETATM 202 H UNK 0 -2.462 -5.735 0.961 0.00 0.00 H+0 HETATM 203 H UNK 0 -4.223 -6.572 -1.428 0.00 0.00 H+0 HETATM 204 H UNK 0 -2.754 -7.414 -0.898 0.00 0.00 H+0 HETATM 205 H UNK 0 -3.734 -7.998 1.232 0.00 0.00 H+0 HETATM 206 H UNK 0 -4.612 -8.688 -0.137 0.00 0.00 H+0 HETATM 207 H UNK 0 -5.699 -7.105 2.024 0.00 0.00 H+0 HETATM 208 H UNK 0 -6.521 -6.226 -1.516 0.00 0.00 H+0 HETATM 209 H UNK 0 -8.825 -8.069 0.497 0.00 0.00 H+0 HETATM 210 H UNK 0 -8.112 -7.579 2.057 0.00 0.00 H+0 HETATM 211 H UNK 0 -1.734 -2.632 1.703 0.00 0.00 H+0 CONECT 1 2 107 108 109 CONECT 2 1 3 4 110 CONECT 3 2 111 112 113 CONECT 4 2 5 114 115 CONECT 5 4 6 54 116 CONECT 6 5 7 117 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 106 118 CONECT 10 9 11 119 120 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 121 122 CONECT 14 13 15 56 123 CONECT 15 14 16 124 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 125 126 CONECT 19 18 20 127 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 27 128 CONECT 23 22 24 129 130 CONECT 24 23 25 26 131 CONECT 25 24 132 133 134 CONECT 26 24 135 136 137 CONECT 27 22 28 138 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 34 139 CONECT 31 30 32 33 140 CONECT 32 31 141 142 143 CONECT 33 31 144 CONECT 34 30 35 145 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 41 146 CONECT 38 37 39 147 148 CONECT 39 38 40 149 150 CONECT 40 39 41 151 152 CONECT 41 40 42 37 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 49 153 CONECT 45 44 46 154 155 CONECT 46 45 47 48 156 CONECT 47 46 157 158 159 CONECT 48 46 160 161 162 CONECT 49 44 50 163 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 164 165 CONECT 53 52 54 166 CONECT 54 53 55 5 CONECT 55 54 CONECT 56 14 57 58 CONECT 57 56 CONECT 58 56 59 167 CONECT 59 58 60 65 168 CONECT 60 59 61 169 170 CONECT 61 60 62 171 172 CONECT 62 61 63 64 CONECT 63 62 173 174 175 CONECT 64 62 CONECT 65 59 66 67 CONECT 66 65 CONECT 67 65 68 176 CONECT 68 67 69 73 177 CONECT 69 68 70 178 179 CONECT 70 69 71 72 CONECT 71 70 180 181 CONECT 72 70 CONECT 73 68 74 75 CONECT 74 73 CONECT 75 73 76 182 CONECT 76 75 77 183 184 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 80 185 CONECT 80 79 81 84 186 CONECT 81 80 82 83 187 CONECT 82 81 188 189 190 CONECT 83 81 191 CONECT 84 80 85 86 CONECT 85 84 CONECT 86 84 87 192 CONECT 87 86 88 93 193 CONECT 88 87 89 194 195 CONECT 89 88 90 196 197 CONECT 90 89 91 92 CONECT 91 90 CONECT 92 90 198 CONECT 93 87 94 95 CONECT 94 93 CONECT 95 93 96 199 CONECT 96 95 97 104 200 CONECT 97 96 98 201 202 CONECT 98 97 99 203 204 CONECT 99 98 100 205 206 CONECT 100 99 101 207 CONECT 101 100 102 103 CONECT 102 101 208 CONECT 103 101 209 210 CONECT 104 96 105 106 CONECT 105 104 CONECT 106 104 9 211 CONECT 107 1 CONECT 108 1 CONECT 109 1 CONECT 110 2 CONECT 111 3 CONECT 112 3 CONECT 113 3 CONECT 114 4 CONECT 115 4 CONECT 116 5 CONECT 117 6 CONECT 118 9 CONECT 119 10 CONECT 120 10 CONECT 121 13 CONECT 122 13 CONECT 123 14 CONECT 124 15 CONECT 125 18 CONECT 126 18 CONECT 127 19 CONECT 128 22 CONECT 129 23 CONECT 130 23 CONECT 131 24 CONECT 132 25 CONECT 133 25 CONECT 134 25 CONECT 135 26 CONECT 136 26 CONECT 137 26 CONECT 138 27 CONECT 139 30 CONECT 140 31 CONECT 141 32 CONECT 142 32 CONECT 143 32 CONECT 144 33 CONECT 145 34 CONECT 146 37 CONECT 147 38 CONECT 148 38 CONECT 149 39 CONECT 150 39 CONECT 151 40 CONECT 152 40 CONECT 153 44 CONECT 154 45 CONECT 155 45 CONECT 156 46 CONECT 157 47 CONECT 158 47 CONECT 159 47 CONECT 160 48 CONECT 161 48 CONECT 162 48 CONECT 163 49 CONECT 164 52 CONECT 165 52 CONECT 166 53 CONECT 167 58 CONECT 168 59 CONECT 169 60 CONECT 170 60 CONECT 171 61 CONECT 172 61 CONECT 173 63 CONECT 174 63 CONECT 175 63 CONECT 176 67 CONECT 177 68 CONECT 178 69 CONECT 179 69 CONECT 180 71 CONECT 181 71 CONECT 182 75 CONECT 183 76 CONECT 184 76 CONECT 185 79 CONECT 186 80 CONECT 187 81 CONECT 188 82 CONECT 189 82 CONECT 190 82 CONECT 191 83 CONECT 192 86 CONECT 193 87 CONECT 194 88 CONECT 195 88 CONECT 196 89 CONECT 197 89 CONECT 198 92 CONECT 199 95 CONECT 200 96 CONECT 201 97 CONECT 202 97 CONECT 203 98 CONECT 204 98 CONECT 205 99 CONECT 206 99 CONECT 207 100 CONECT 208 102 CONECT 209 103 CONECT 210 103 CONECT 211 106 MASTER 0 0 0 0 0 0 0 0 211 0 426 0 END SMILES for NP0011063 (Piricyclamide TLGCM(O)NGTERCLGLP)[H]OC(=O)C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]3([H])N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])SSC2([H])[H])C([H])([H])C([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])C([H])([H])C3([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[S@](=O)C([H])([H])[H])C([H])([H])C(=O)N([H])[H])[C@]([H])(O[H])C([H])([H])[H] INCHI for NP0011063 (Piricyclamide TLGCM(O)NGTERCLGLP)InChI=1S/C63H105N19O21S3/c1-29(2)20-37-51(91)68-24-45(86)71-40(22-31(5)6)62(102)82-18-11-13-43(82)59(99)81-50(33(8)84)61(101)78-38(21-30(3)4)52(92)69-25-46(87)72-41-27-104-105-28-42(58(98)76-37)79-54(94)34(12-10-17-67-63(65)66)73-55(95)35(14-15-48(89)90)75-60(100)49(32(7)83)80-47(88)26-70-53(93)39(23-44(64)85)77-56(96)36(74-57(41)97)16-19-106(9)103/h29-43,49-50,83-84H,10-28H2,1-9H3,(H2,64,85)(H,68,91)(H,69,92)(H,70,93)(H,71,86)(H,72,87)(H,73,95)(H,74,97)(H,75,100)(H,76,98)(H,77,96)(H,78,101)(H,79,94)(H,80,88)(H,81,99)(H,89,90)(H4,65,66,67)/t32-,33-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,49+,50-,106-/m1/s1 3D Structure for NP0011063 (Piricyclamide TLGCM(O)NGTERCLGLP) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C63H105N19O21S3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1560.8300 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1559.68945 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(1R,4S,10S,16S,19R,22S,28R,31S,34S,40S,43S,46S)-46-(3-carbamimidamidopropyl)-34-(carbamoylmethyl)-19,40-bis[(1R)-1-hydroxyethyl]-31-{2-[(R)-methanesulfinyl]ethyl}-4,10,22-tris(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44,47-pentadecaoxo-50,51-dithia-3,6,9,12,18,21,24,27,30,33,36,39,42,45,48-pentadecaazatricyclo[26.20.4.0^{12,16}]dopentacontan-43-yl]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-[(1R,4S,10S,16S,19R,22S,28R,31S,34S,40S,43S,46S)-46-(3-carbamimidamidopropyl)-34-(carbamoylmethyl)-19,40-bis[(1R)-1-hydroxyethyl]-31-{2-[(R)-methanesulfinyl]ethyl}-4,10,22-tris(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44,47-pentadecaoxo-50,51-dithia-3,6,9,12,18,21,24,27,30,33,36,39,42,45,48-pentadecaazatricyclo[26.20.4.0^{12,16}]dopentacontan-43-yl]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)CNC1=O)[C@@H](C)O)C(=O)N[C@@H](CCS(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C63H105N19O21S3/c1-29(2)20-37-51(91)68-24-45(86)71-40(22-31(5)6)62(102)82-18-11-13-43(82)59(99)81-50(33(8)84)61(101)78-38(21-30(3)4)52(92)69-25-46(87)72-41-27-104-105-28-42(58(98)76-37)79-54(94)34(12-10-17-67-63(65)66)73-55(95)35(14-15-48(89)90)75-60(100)49(32(7)83)80-47(88)26-70-53(93)39(23-44(64)85)77-56(96)36(74-57(41)97)16-19-106(9)103/h29-43,49-50,83-84H,10-28H2,1-9H3,(H2,64,85)(H,68,91)(H,69,92)(H,70,93)(H,71,86)(H,72,87)(H,73,95)(H,74,97)(H,75,100)(H,76,98)(H,77,96)(H,78,101)(H,79,94)(H,80,88)(H,81,99)(H,89,90)(H4,65,66,67)/t32-,33-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,49+,50-,106?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AJEAJMSDIHYTQZ-ZYBLOIBVSA-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 | NPA028874 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146684889 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
