Showing NP-Card for Chloropolysporin C (NP0021149)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:26:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:35:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021149 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Chloropolysporin C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Chloropolysporin C is found in Saccharopolyspora. Based on a literature review very few articles have been published on (1R,2S,18R,19R,22R,25S,28R,40S)-2-{[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-5,15-dichloro-22-(3-chloro-4-hydroxyphenyl)-20,23,26,32,35,37,42,44-octahydroxy-19-{[(2S)-1-hydroxy-2-(4-hydroxyphenyl)-2-(methylamino)ethylidene]amino}-18-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-48-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2³,⁶.2¹⁴,¹⁷.1⁸,¹².1²⁹,³³.0¹⁰,²⁵.0³⁴,³⁹]Pentaconta-3,5,8(48),9,11,14,16,20,23,26,29(45),30,32,34(39),35,37,41,43,46,49-icosaene-40-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021149 (Chloropolysporin C)
Mrv1652307042107573D
197209 0 0 0 0 999 V2000
6.4133 4.9128 0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1852 4.4076 2.0884 N 0 0 2 0 0 0 0 0 0 0 0 0
8.0138 3.3021 1.5551 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0825 2.2826 1.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0534 2.0704 1.7781 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2352 1.4815 -0.1063 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2569 0.4865 -0.4473 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3222 0.8386 -1.5084 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3742 0.0103 -2.5281 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3973 1.8789 -1.6431 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1120 2.1893 -1.0445 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1001 3.5515 -0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8771 3.8631 0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8590 5.1844 1.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0715 6.2345 0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0528 7.5489 0.8897 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2974 5.9174 -0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5571 7.2708 -1.9886 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.3132 4.6206 -1.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
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88175 1 0 0 0 0
89176 1 6 0 0 0
90177 1 0 0 0 0
93178 1 0 0 0 0
94179 1 0 0 0 0
96180 1 0 0 0 0
99181 1 1 0 0 0
101182 1 1 0 0 0
103183 1 1 0 0 0
104184 1 0 0 0 0
104185 1 0 0 0 0
105186 1 0 0 0 0
106187 1 6 0 0 0
107188 1 0 0 0 0
108189 1 1 0 0 0
109190 1 0 0 0 0
110191 1 6 0 0 0
111192 1 0 0 0 0
113193 1 0 0 0 0
114194 1 0 0 0 0
116195 1 0 0 0 0
117196 1 0 0 0 0
118197 1 0 0 0 0
M END
3D MOL for NP0021149 (Chloropolysporin C)
RDKit 3D
197209 0 0 0 0 0 0 0 0999 V2000
6.4133 4.9128 0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1852 4.4076 2.0884 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0138 3.3021 1.5551 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0825 2.2826 1.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0534 2.0704 1.7781 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2352 1.4815 -0.1063 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2569 0.4865 -0.4473 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3222 0.8386 -1.5084 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3742 0.0103 -2.5281 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3973 1.8789 -1.6431 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1120 2.1893 -1.0445 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1001 3.5515 -0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8771 3.8631 0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8590 5.1844 1.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0715 6.2345 0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0528 7.5489 0.8897 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2974 5.9174 -0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5571 7.2708 -1.9886 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.3132 4.6206 -1.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4846 1.1079 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3364 0.1243 -0.4259 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2942 1.0175 0.4625 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0429 0.5388 0.1455 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8801 0.7553 1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1890 0.5485 2.4461 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1864 1.1129 1.5550 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4264 0.8488 0.7907 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2067 -0.0647 1.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3376 -0.9816 2.0957 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4924 -0.1806 2.1259 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7675 -0.7162 1.7940 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9637 0.1162 2.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8295 -0.5887 2.8545 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3686 1.3937 1.8699 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0968 2.7216 2.3588 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9586 2.9761 3.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7267 2.0929 3.9601 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8695 4.1982 4.1766 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3848 3.7871 1.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6222 4.3312 1.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9412 5.3115 0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2257 5.8209 0.2811 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9324 5.7049 -0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6631 5.1842 -0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7688 5.6574 -1.4357 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3658 4.2120 0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9690 3.6920 0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5137 2.3700 0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1775 2.1534 0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3087 3.2527 0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7455 4.5536 0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0981 4.7855 0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4423 6.1104 0.7918 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0367 -1.4953 0.5813 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8898 -0.7307 -0.1827 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0620 -1.3275 -0.5496 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3624 -0.7137 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8269 0.3366 -1.2539 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.2638 1.5589 -0.6512 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.7585 0.5657 -2.3003 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6745 1.1827 -1.7060 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3464 -0.7737 -2.8373 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1154 -0.4786 -3.7329 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9400 -1.6230 -1.8940 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8293 -2.1320 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0954 -3.1192 0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9033 -3.5970 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4767 -3.1097 -1.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1964 -2.1517 -1.9421 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9904 -1.3756 -3.5720 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.3963 -1.6481 -1.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1945 -3.5836 -1.9004 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0754 -2.8668 -1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1224 -1.5361 -0.9389 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0687 -0.9615 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9925 -1.8276 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0487 -3.1443 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0291 -3.6833 -0.8945 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0348 -5.0422 -1.2342 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3985 -6.0024 -0.2899 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7770 -6.7244 0.0355 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6694 -7.2304 1.3245 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6622 -8.3673 1.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6378 -8.9409 2.6833 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7398 -7.7011 1.6212 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4105 -6.8039 2.4627 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5008 -8.0495 0.3877 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1058 -9.3172 -0.0245 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4013 -7.0143 -0.7170 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6323 -6.5160 -1.0771 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1196 -4.1000 0.0338 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4583 -3.4353 -0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0129 -2.8478 0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2289 -2.1125 0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8697 -1.9663 -0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2998 -2.5911 -1.5394 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0765 -3.3324 -1.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7214 -4.0811 -3.0094 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.9672 -0.8654 -0.6107 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6419 -0.8072 -1.7608 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0010 -0.9202 -1.7888 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5977 0.2063 -2.2746 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8988 0.2701 -3.5979 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7139 0.4705 -4.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1215 1.6903 -4.1399 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8482 -0.8009 -4.0862 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1028 -0.3066 -4.4283 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9507 -1.8079 -2.9461 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5746 -2.9895 -3.4005 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5163 -2.1121 -2.5636 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5471 -3.2852 -1.8113 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7395 2.8150 2.7958 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2987 3.6808 3.7026 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9408 3.2169 4.8502 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0265 1.8618 5.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6627 1.3777 6.2398 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4672 0.9845 4.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8342 1.4651 3.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1376 5.0308 0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7500 4.0818 0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8676 5.8304 1.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5026 4.0263 2.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7507 3.6786 0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0779 1.7016 -0.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7083 0.3410 0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6638 2.6670 -2.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4103 2.3526 -1.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7173 3.0944 1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6804 5.4072 2.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2199 8.2847 0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4948 4.4094 -2.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2510 1.3050 1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 1.2214 -0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4057 1.7094 2.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0744 0.4293 -0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6119 0.2804 3.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8192 -1.6075 2.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1269 1.4671 1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0712 2.8385 2.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9720 4.6070 4.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4200 4.0135 1.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5138 6.5299 -0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2234 6.4767 -1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8437 5.4186 -1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2119 1.5121 0.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2204 3.0880 0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0595 5.3765 1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2478 6.6290 0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6846 -2.4103 0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0572 -2.3816 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1259 -1.5612 -0.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5277 -0.3781 0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7127 -0.0913 -1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6038 1.3390 0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0415 1.9496 -1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1314 1.2386 -3.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6647 2.1732 -1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1493 -1.1930 -3.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4691 -1.3493 -3.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4998 0.3446 -3.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4435 -0.0586 -4.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2063 -3.6955 1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4826 -4.4403 0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7896 -0.8630 -2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9630 -0.9053 -1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8037 -1.5567 0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7638 -5.4842 0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9480 -6.4719 2.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4445 -9.1207 0.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6876 -7.9868 1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7894 -9.9223 2.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6159 -8.6463 2.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1072 -7.3186 2.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5730 -8.1215 0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3436 -9.9410 0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9919 -7.5789 -1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7255 -6.4998 -2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6469 -2.8963 1.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4508 -1.8137 1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6300 -2.6825 -2.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7517 -0.9437 0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4446 -1.0730 -0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4872 1.2379 -3.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1457 0.6535 -5.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9963 -0.3466 -4.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1919 1.7616 -4.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3489 -1.3239 -4.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6455 -0.1666 -3.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4950 -1.3782 -2.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5537 -2.8180 -3.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9874 -2.2753 -3.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7872 -3.3759 -1.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2576 4.7393 3.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3866 3.8830 5.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6253 1.1487 6.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5350 -0.0910 4.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4093 0.7590 2.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
15 17 1 0
17 18 1 0
17 19 2 0
11 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
35 39 1 0
39 40 2 0
40 41 1 0
41 42 1 0
41 43 2 0
43 44 1 0
44 45 1 0
44 46 2 0
46 47 1 0
47 48 2 0
48 49 1 0
49 50 2 0
50 51 1 0
51 52 2 0
52 53 1 0
31 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
58 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
62 64 1 0
54 65 1 0
65 66 2 0
66 67 1 0
67 68 2 0
68 69 1 0
69 70 1 0
69 71 2 0
68 72 1 0
72 73 1 0
73 74 2 0
74 75 1 0
75 76 2 0
76 77 1 0
77 78 2 0
78 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
83 84 1 0
82 85 1 0
85 86 1 0
85 87 1 0
87 88 1 0
87 89 1 0
89 90 1 0
77 91 1 0
91 92 1 0
92 93 2 0
93 94 1 0
94 95 2 0
95 96 1 0
96 97 2 0
97 98 1 0
95 99 1 0
99100 1 0
100101 1 0
101102 1 0
102103 1 0
103104 1 0
104105 1 0
103106 1 0
106107 1 0
106108 1 0
108109 1 0
108110 1 0
110111 1 0
3112 1 0
112113 2 0
113114 1 0
114115 2 0
115116 1 0
115117 1 0
117118 2 0
99 7 1 0
110101 1 0
118112 1 0
19 12 1 0
75 23 1 0
89 80 1 0
97 92 1 0
49 27 1 0
64 56 1 0
71 65 1 0
78 73 1 0
46 39 1 0
52 47 1 0
1119 1 0
1120 1 0
1121 1 0
2122 1 0
3123 1 6
6124 1 0
7125 1 1
10126 1 0
11127 1 6
13128 1 0
14129 1 0
16130 1 0
19131 1 0
22132 1 0
23133 1 6
26134 1 0
27135 1 6
30136 1 0
31137 1 1
34138 1 0
35139 1 1
38140 1 0
40141 1 0
42142 1 0
43143 1 0
45144 1 0
48145 1 0
50146 1 0
51147 1 0
53148 1 0
54149 1 1
56150 1 1
57151 1 0
57152 1 0
58153 1 6
59154 1 0
59155 1 0
60156 1 6
61157 1 0
62158 1 6
63159 1 0
63160 1 0
63161 1 0
66162 1 0
67163 1 0
71164 1 0
74165 1 0
76166 1 0
80167 1 1
82168 1 1
83169 1 0
83170 1 0
84171 1 0
85172 1 1
86173 1 0
87174 1 1
88175 1 0
89176 1 6
90177 1 0
93178 1 0
94179 1 0
96180 1 0
99181 1 1
101182 1 1
103183 1 1
104184 1 0
104185 1 0
105186 1 0
106187 1 6
107188 1 0
108189 1 1
109190 1 0
110191 1 6
111192 1 0
113193 1 0
114194 1 0
116195 1 0
117196 1 0
118197 1 0
M END
3D SDF for NP0021149 (Chloropolysporin C)
Mrv1652307042107573D
197209 0 0 0 0 999 V2000
6.4133 4.9128 0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1852 4.4076 2.0884 N 0 0 2 0 0 0 0 0 0 0 0 0
8.0138 3.3021 1.5551 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0825 2.2826 1.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0534 2.0704 1.7781 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2352 1.4815 -0.1063 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2569 0.4865 -0.4473 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3222 0.8386 -1.5084 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3742 0.0103 -2.5281 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3973 1.8789 -1.6431 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1120 2.1893 -1.0445 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1001 3.5515 -0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8771 3.8631 0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8590 5.1844 1.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0715 6.2345 0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0528 7.5489 0.8897 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2974 5.9174 -0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5571 7.2708 -1.9886 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.3132 4.6206 -1.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4846 1.1079 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3364 0.1243 -0.4259 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2942 1.0175 0.4625 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0429 0.5388 0.1455 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8801 0.7553 1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1890 0.5485 2.4461 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1864 1.1129 1.5550 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4264 0.8488 0.7907 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2067 -0.0647 1.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3376 -0.9816 2.0957 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4924 -0.1806 2.1259 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7675 -0.7162 1.7940 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9637 0.1162 2.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8295 -0.5887 2.8545 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3686 1.3937 1.8699 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0968 2.7216 2.3588 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9586 2.9761 3.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7267 2.0929 3.9601 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8695 4.1982 4.1766 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3848 3.7871 1.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6222 4.3312 1.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9412 5.3115 0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2257 5.8209 0.2811 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9324 5.7049 -0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6631 5.1842 -0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7688 5.6574 -1.4357 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3658 4.2120 0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9690 3.6920 0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5137 2.3700 0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1775 2.1534 0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3087 3.2527 0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7455 4.5536 0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0981 4.7855 0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4423 6.1104 0.7918 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0367 -1.4953 0.5813 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8898 -0.7307 -0.1827 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0620 -1.3275 -0.5496 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3624 -0.7137 -0.2770 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.8269 0.3366 -1.2539 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.2638 1.5589 -0.6512 N 0 0 2 0 0 0 0 0 0 0 0 0
-9.7585 0.5657 -2.3003 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6745 1.1827 -1.7060 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3464 -0.7737 -2.8373 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1154 -0.4786 -3.7329 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9400 -1.6230 -1.8940 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8293 -2.1320 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0954 -3.1192 0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9033 -3.5970 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4767 -3.1097 -1.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1964 -2.1517 -1.9421 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9904 -1.3756 -3.5720 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.3963 -1.6481 -1.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1945 -3.5836 -1.9004 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0754 -2.8668 -1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1224 -1.5361 -0.9389 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0687 -0.9615 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9925 -1.8276 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0487 -3.1443 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0291 -3.6833 -0.8945 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0348 -5.0422 -1.2342 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3985 -6.0024 -0.2899 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7770 -6.7244 0.0355 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6694 -7.2304 1.3245 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6622 -8.3673 1.4378 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6378 -8.9409 2.6833 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7398 -7.7011 1.6212 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4105 -6.8039 2.4627 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5008 -8.0495 0.3877 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1058 -9.3172 -0.0245 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4013 -7.0143 -0.7170 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6323 -6.5160 -1.0771 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1196 -4.1000 0.0338 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4583 -3.4353 -0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0129 -2.8478 0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2289 -2.1125 0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8697 -1.9663 -0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2998 -2.5911 -1.5394 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0765 -3.3324 -1.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7214 -4.0811 -3.0094 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.9672 -0.8654 -0.6107 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6419 -0.8072 -1.7608 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0010 -0.9202 -1.7888 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5977 0.2063 -2.2746 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8988 0.2701 -3.5979 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7139 0.4705 -4.5227 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1215 1.6903 -4.1399 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8482 -0.8009 -4.0862 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1028 -0.3066 -4.4283 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9507 -1.8079 -2.9461 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5746 -2.9895 -3.4005 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5163 -2.1121 -2.5636 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5471 -3.2852 -1.8113 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7395 2.8150 2.7958 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2987 3.6808 3.7026 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9408 3.2169 4.8502 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0265 1.8618 5.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6627 1.3777 6.2398 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4672 0.9845 4.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8342 1.4651 3.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1376 5.0308 0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7500 4.0818 0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8676 5.8304 1.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5026 4.0263 2.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7507 3.6786 0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0779 1.7016 -0.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7083 0.3410 0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6638 2.6670 -2.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4103 2.3526 -1.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7173 3.0944 1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6804 5.4072 2.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2199 8.2847 0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4948 4.4094 -2.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2510 1.3050 1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 1.2214 -0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4057 1.7094 2.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0744 0.4293 -0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6119 0.2804 3.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8192 -1.6075 2.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1269 1.4671 1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0712 2.8385 2.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9720 4.6070 4.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4200 4.0135 1.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5138 6.5299 -0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2234 6.4767 -1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8437 5.4186 -1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2119 1.5121 0.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2204 3.0880 0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0595 5.3765 1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2478 6.6290 0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6846 -2.4103 0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0572 -2.3816 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1259 -1.5612 -0.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5277 -0.3781 0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7127 -0.0913 -1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6038 1.3390 0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0415 1.9496 -1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1314 1.2386 -3.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6647 2.1732 -1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1493 -1.1930 -3.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4691 -1.3493 -3.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4998 0.3446 -3.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4435 -0.0586 -4.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2063 -3.6955 1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4826 -4.4403 0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7896 -0.8630 -2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9630 -0.9053 -1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8037 -1.5567 0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7638 -5.4842 0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9480 -6.4719 2.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4445 -9.1207 0.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6876 -7.9868 1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7894 -9.9223 2.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6159 -8.6463 2.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1072 -7.3186 2.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5730 -8.1215 0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3436 -9.9410 0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9919 -7.5789 -1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7255 -6.4998 -2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6469 -2.8963 1.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4508 -1.8137 1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6300 -2.6825 -2.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7517 -0.9437 0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4446 -1.0730 -0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4872 1.2379 -3.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1457 0.6535 -5.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9963 -0.3466 -4.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1919 1.7616 -4.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3489 -1.3239 -4.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6455 -0.1666 -3.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4950 -1.3782 -2.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5537 -2.8180 -3.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9874 -2.2753 -3.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7872 -3.3759 -1.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2576 4.7393 3.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3866 3.8830 5.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6253 1.1487 6.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5350 -0.0910 4.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4093 0.7590 2.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
11 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
35 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
31 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
54 65 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 2 0 0 0 0
68 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
74 75 1 0 0 0 0
75 76 2 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
82 85 1 0 0 0 0
85 86 1 0 0 0 0
85 87 1 0 0 0 0
87 88 1 0 0 0 0
87 89 1 0 0 0 0
89 90 1 0 0 0 0
77 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 2 0 0 0 0
93 94 1 0 0 0 0
94 95 2 0 0 0 0
95 96 1 0 0 0 0
96 97 2 0 0 0 0
97 98 1 0 0 0 0
95 99 1 0 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
103106 1 0 0 0 0
106107 1 0 0 0 0
106108 1 0 0 0 0
108109 1 0 0 0 0
108110 1 0 0 0 0
110111 1 0 0 0 0
3112 1 0 0 0 0
112113 2 0 0 0 0
113114 1 0 0 0 0
114115 2 0 0 0 0
115116 1 0 0 0 0
115117 1 0 0 0 0
117118 2 0 0 0 0
99 7 1 0 0 0 0
110101 1 0 0 0 0
118112 1 0 0 0 0
19 12 1 0 0 0 0
75 23 1 0 0 0 0
89 80 1 0 0 0 0
97 92 1 0 0 0 0
49 27 1 0 0 0 0
64 56 1 0 0 0 0
71 65 1 0 0 0 0
78 73 1 0 0 0 0
46 39 1 0 0 0 0
52 47 1 0 0 0 0
1119 1 0 0 0 0
1120 1 0 0 0 0
1121 1 0 0 0 0
2122 1 0 0 0 0
3123 1 6 0 0 0
6124 1 0 0 0 0
7125 1 1 0 0 0
10126 1 0 0 0 0
11127 1 6 0 0 0
13128 1 0 0 0 0
14129 1 0 0 0 0
16130 1 0 0 0 0
19131 1 0 0 0 0
22132 1 0 0 0 0
23133 1 6 0 0 0
26134 1 0 0 0 0
27135 1 6 0 0 0
30136 1 0 0 0 0
31137 1 1 0 0 0
34138 1 0 0 0 0
35139 1 1 0 0 0
38140 1 0 0 0 0
40141 1 0 0 0 0
42142 1 0 0 0 0
43143 1 0 0 0 0
45144 1 0 0 0 0
48145 1 0 0 0 0
50146 1 0 0 0 0
51147 1 0 0 0 0
53148 1 0 0 0 0
54149 1 1 0 0 0
56150 1 1 0 0 0
57151 1 0 0 0 0
57152 1 0 0 0 0
58153 1 6 0 0 0
59154 1 0 0 0 0
59155 1 0 0 0 0
60156 1 6 0 0 0
61157 1 0 0 0 0
62158 1 6 0 0 0
63159 1 0 0 0 0
63160 1 0 0 0 0
63161 1 0 0 0 0
66162 1 0 0 0 0
67163 1 0 0 0 0
71164 1 0 0 0 0
74165 1 0 0 0 0
76166 1 0 0 0 0
80167 1 1 0 0 0
82168 1 1 0 0 0
83169 1 0 0 0 0
83170 1 0 0 0 0
84171 1 0 0 0 0
85172 1 1 0 0 0
86173 1 0 0 0 0
87174 1 1 0 0 0
88175 1 0 0 0 0
89176 1 6 0 0 0
90177 1 0 0 0 0
93178 1 0 0 0 0
94179 1 0 0 0 0
96180 1 0 0 0 0
99181 1 1 0 0 0
101182 1 1 0 0 0
103183 1 1 0 0 0
104184 1 0 0 0 0
104185 1 0 0 0 0
105186 1 0 0 0 0
106187 1 6 0 0 0
107188 1 0 0 0 0
108189 1 1 0 0 0
109190 1 0 0 0 0
110191 1 6 0 0 0
111192 1 0 0 0 0
113193 1 0 0 0 0
114194 1 0 0 0 0
116195 1 0 0 0 0
117196 1 0 0 0 0
118197 1 0 0 0 0
M END
> <DATABASE_ID>
NP0021149
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])N([H])C(=O)[C@]2([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]3([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C([H])([H])[H])C4=C([H])C([H])=C(O[H])C([H])=C4[H])[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])C4=C([H])C([H])=C(OC5=C(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])C(OC6=C([H])C([H])=C(C([H])=C6Cl)[C@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(N([H])[H])C2([H])[H])=C([H])C3=C5[H])C(Cl)=C4[H])C2=C([H])C([H])=C(O[H])C(Cl)=C2[H])C2=C([H])C([H])=C(O[H])C(=C2[H])C2=C(O[H])C([H])=C(O[H])C([H])=C12
> <INCHI_IDENTIFIER>
InChI=1S/C77H79Cl3N8O30/c1-26-59(96)40(81)23-50(111-26)116-66-30-7-13-44(38(79)17-30)112-46-19-32-20-47(68(46)118-77-65(102)63(100)61(98)49(25-90)115-77)113-45-14-8-31(18-39(45)80)67(117-76-64(101)62(99)60(97)48(24-89)114-76)58(87-69(103)52(82-2)27-3-9-33(91)10-4-27)73(107)84-54(29-6-12-42(94)37(78)16-29)70(104)85-55(32)72(106)83-53-28-5-11-41(93)35(15-28)51-36(21-34(92)22-43(51)95)56(75(109)110)86-74(108)57(66)88-71(53)105/h3-22,26,40,48-50,52-67,76-77,82,89-102H,23-25,81H2,1-2H3,(H,83,106)(H,84,107)(H,85,104)(H,86,108)(H,87,103)(H,88,105)(H,109,110)/t26-,40-,48-,49-,50+,52+,53-,54-,55+,56+,57-,58-,59+,60-,61-,62+,63+,64-,65-,66+,67-,76+,77+/m1/s1
> <INCHI_KEY>
ZRPIIHCQSYHVEJ-OPNBPFFFSA-N
> <FORMULA>
C77H79Cl3N8O30
> <MOLECULAR_WEIGHT>
1702.86
> <EXACT_MASS>
1700.3967663
> <JCHEM_ACCEPTOR_COUNT>
30
> <JCHEM_ATOM_COUNT>
197
> <JCHEM_AVERAGE_POLARIZABILITY>
166.38820754789145
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
23
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2S,18R,19R,22R,25S,28R,40S)-2-{[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-47,49-dichloro-22-(3-chloro-4-hydroxyphenyl)-32,35,37-trihydroxy-19-[(2S)-2-(4-hydroxyphenyl)-2-(methylamino)acetamido]-20,23,26,42,44-pentaoxo-18-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-48-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8,10,12(48),14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid
> <ALOGPS_LOGP>
2.08
> <JCHEM_LOGP>
-3.1699457383185945
> <ALOGPS_LOGS>
-3.85
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
7.964059554557959
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9876046547443624
> <JCHEM_PKA_STRONGEST_BASIC>
9.888656272980448
> <JCHEM_POLAR_SURFACE_AREA>
607.0100000000003
> <JCHEM_REFRACTIVITY>
401.34699999999975
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.42e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,18R,19R,22R,25S,28R,40S)-2-{[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-47,49-dichloro-22-(3-chloro-4-hydroxyphenyl)-32,35,37-trihydroxy-19-[(2S)-2-(4-hydroxyphenyl)-2-(methylamino)acetamido]-20,23,26,42,44-pentaoxo-18-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-48-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8,10,12(48),14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021149 (Chloropolysporin C)
RDKit 3D
197209 0 0 0 0 0 0 0 0999 V2000
6.4133 4.9128 0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1852 4.4076 2.0884 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0138 3.3021 1.5551 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0825 2.2826 1.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0534 2.0704 1.7781 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2352 1.4815 -0.1063 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2569 0.4865 -0.4473 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3222 0.8386 -1.5084 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3742 0.0103 -2.5281 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3973 1.8789 -1.6431 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1120 2.1893 -1.0445 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1001 3.5515 -0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8771 3.8631 0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8590 5.1844 1.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0715 6.2345 0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0528 7.5489 0.8897 O 0 0 0 0 0 0 0 0 0 0 0 0
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9.0010 -0.9202 -1.7888 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5977 0.2063 -2.2746 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8988 0.2701 -3.5979 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7139 0.4705 -4.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1215 1.6903 -4.1399 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8482 -0.8009 -4.0862 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1028 -0.3066 -4.4283 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.7395 2.8150 2.7958 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2987 3.6808 3.7026 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.0265 1.8618 5.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6627 1.3777 6.2398 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4672 0.9845 4.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8342 1.4651 3.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1376 5.0308 0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7500 4.0818 0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8676 5.8304 1.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.7083 0.3410 0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6638 2.6670 -2.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4103 2.3526 -1.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7173 3.0944 1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6804 5.4072 2.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2199 8.2847 0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4948 4.4094 -2.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2510 1.3050 1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
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118197 1 0
M END
PDB for NP0021149 (Chloropolysporin C)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 6.413 4.913 0.958 0.00 0.00 C+0 HETATM 2 N UNK 0 7.185 4.408 2.088 0.00 0.00 N+0 HETATM 3 C UNK 0 8.014 3.302 1.555 0.00 0.00 C+0 HETATM 4 C UNK 0 7.082 2.283 1.090 0.00 0.00 C+0 HETATM 5 O UNK 0 6.053 2.070 1.778 0.00 0.00 O+0 HETATM 6 N UNK 0 7.235 1.482 -0.106 0.00 0.00 N+0 HETATM 7 C UNK 0 6.257 0.487 -0.447 0.00 0.00 C+0 HETATM 8 C UNK 0 5.322 0.839 -1.508 0.00 0.00 C+0 HETATM 9 O UNK 0 5.374 0.010 -2.528 0.00 0.00 O+0 HETATM 10 N UNK 0 4.397 1.879 -1.643 0.00 0.00 N+0 HETATM 11 C UNK 0 3.112 2.189 -1.044 0.00 0.00 C+0 HETATM 12 C UNK 0 3.100 3.551 -0.487 0.00 0.00 C+0 HETATM 13 C UNK 0 2.877 3.863 0.823 0.00 0.00 C+0 HETATM 14 C UNK 0 2.859 5.184 1.293 0.00 0.00 C+0 HETATM 15 C UNK 0 3.071 6.234 0.426 0.00 0.00 C+0 HETATM 16 O UNK 0 3.053 7.549 0.890 0.00 0.00 O+0 HETATM 17 C UNK 0 3.297 5.917 -0.900 0.00 0.00 C+0 HETATM 18 Cl UNK 0 3.557 7.271 -1.989 0.00 0.00 Cl+0 HETATM 19 C UNK 0 3.313 4.621 -1.354 0.00 0.00 C+0 HETATM 20 C UNK 0 2.485 1.108 -0.277 0.00 0.00 C+0 HETATM 21 O UNK 0 3.336 0.124 -0.426 0.00 0.00 O+0 HETATM 22 N UNK 0 1.294 1.018 0.463 0.00 0.00 N+0 HETATM 23 C UNK 0 -0.043 0.539 0.146 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.880 0.755 1.355 0.00 0.00 C+0 HETATM 25 O UNK 0 -0.189 0.549 2.446 0.00 0.00 O+0 HETATM 26 N UNK 0 -2.186 1.113 1.555 0.00 0.00 N+0 HETATM 27 C UNK 0 -3.426 0.849 0.791 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.207 -0.065 1.675 0.00 0.00 C+0 HETATM 29 O UNK 0 -3.338 -0.982 2.096 0.00 0.00 O+0 HETATM 30 N UNK 0 -5.492 -0.181 2.126 0.00 0.00 N+0 HETATM 31 C UNK 0 -6.768 -0.716 1.794 0.00 0.00 C+0 HETATM 32 C UNK 0 -7.964 0.116 2.130 0.00 0.00 C+0 HETATM 33 O UNK 0 -8.829 -0.589 2.854 0.00 0.00 O+0 HETATM 34 N UNK 0 -8.369 1.394 1.870 0.00 0.00 N+0 HETATM 35 C UNK 0 -8.097 2.722 2.359 0.00 0.00 C+0 HETATM 36 C UNK 0 -8.959 2.976 3.556 0.00 0.00 C+0 HETATM 37 O UNK 0 -9.727 2.093 3.960 0.00 0.00 O+0 HETATM 38 O UNK 0 -8.870 4.198 4.177 0.00 0.00 O+0 HETATM 39 C UNK 0 -8.385 3.787 1.323 0.00 0.00 C+0 HETATM 40 C UNK 0 -9.622 4.331 1.244 0.00 0.00 C+0 HETATM 41 C UNK 0 -9.941 5.311 0.302 0.00 0.00 C+0 HETATM 42 O UNK 0 -11.226 5.821 0.281 0.00 0.00 O+0 HETATM 43 C UNK 0 -8.932 5.705 -0.554 0.00 0.00 C+0 HETATM 44 C UNK 0 -7.663 5.184 -0.516 0.00 0.00 C+0 HETATM 45 O UNK 0 -6.769 5.657 -1.436 0.00 0.00 O+0 HETATM 46 C UNK 0 -7.366 4.212 0.431 0.00 0.00 C+0 HETATM 47 C UNK 0 -5.969 3.692 0.485 0.00 0.00 C+0 HETATM 48 C UNK 0 -5.514 2.370 0.435 0.00 0.00 C+0 HETATM 49 C UNK 0 -4.178 2.153 0.624 0.00 0.00 C+0 HETATM 50 C UNK 0 -3.309 3.253 0.842 0.00 0.00 C+0 HETATM 51 C UNK 0 -3.745 4.554 0.885 0.00 0.00 C+0 HETATM 52 C UNK 0 -5.098 4.785 0.709 0.00 0.00 C+0 HETATM 53 O UNK 0 -5.442 6.110 0.792 0.00 0.00 O+0 HETATM 54 C UNK 0 -7.037 -1.495 0.581 0.00 0.00 C+0 HETATM 55 O UNK 0 -7.890 -0.731 -0.183 0.00 0.00 O+0 HETATM 56 C UNK 0 -9.062 -1.327 -0.550 0.00 0.00 C+0 HETATM 57 C UNK 0 -10.362 -0.714 -0.277 0.00 0.00 C+0 HETATM 58 C UNK 0 -10.827 0.337 -1.254 0.00 0.00 C+0 HETATM 59 N UNK 0 -11.264 1.559 -0.651 0.00 0.00 N+0 HETATM 60 C UNK 0 -9.758 0.566 -2.300 0.00 0.00 C+0 HETATM 61 O UNK 0 -8.675 1.183 -1.706 0.00 0.00 O+0 HETATM 62 C UNK 0 -9.346 -0.774 -2.837 0.00 0.00 C+0 HETATM 63 C UNK 0 -8.115 -0.479 -3.733 0.00 0.00 C+0 HETATM 64 O UNK 0 -8.940 -1.623 -1.894 0.00 0.00 O+0 HETATM 65 C UNK 0 -5.829 -2.132 -0.124 0.00 0.00 C+0 HETATM 66 C UNK 0 -5.095 -3.119 0.484 0.00 0.00 C+0 HETATM 67 C UNK 0 -3.903 -3.597 -0.153 0.00 0.00 C+0 HETATM 68 C UNK 0 -3.477 -3.110 -1.323 0.00 0.00 C+0 HETATM 69 C UNK 0 -4.196 -2.152 -1.942 0.00 0.00 C+0 HETATM 70 Cl UNK 0 -3.990 -1.376 -3.572 0.00 0.00 Cl+0 HETATM 71 C UNK 0 -5.396 -1.648 -1.331 0.00 0.00 C+0 HETATM 72 O UNK 0 -2.195 -3.584 -1.900 0.00 0.00 O+0 HETATM 73 C UNK 0 -1.075 -2.867 -1.226 0.00 0.00 C+0 HETATM 74 C UNK 0 -1.122 -1.536 -0.939 0.00 0.00 C+0 HETATM 75 C UNK 0 -0.069 -0.962 -0.236 0.00 0.00 C+0 HETATM 76 C UNK 0 0.993 -1.828 0.113 0.00 0.00 C+0 HETATM 77 C UNK 0 1.049 -3.144 -0.208 0.00 0.00 C+0 HETATM 78 C UNK 0 -0.029 -3.683 -0.895 0.00 0.00 C+0 HETATM 79 O UNK 0 -0.035 -5.042 -1.234 0.00 0.00 O+0 HETATM 80 C UNK 0 -0.399 -6.002 -0.290 0.00 0.00 C+0 HETATM 81 O UNK 0 0.777 -6.724 0.036 0.00 0.00 O+0 HETATM 82 C UNK 0 0.669 -7.230 1.325 0.00 0.00 C+0 HETATM 83 C UNK 0 1.662 -8.367 1.438 0.00 0.00 C+0 HETATM 84 O UNK 0 1.638 -8.941 2.683 0.00 0.00 O+0 HETATM 85 C UNK 0 -0.740 -7.701 1.621 0.00 0.00 C+0 HETATM 86 O UNK 0 -1.411 -6.804 2.463 0.00 0.00 O+0 HETATM 87 C UNK 0 -1.501 -8.050 0.388 0.00 0.00 C+0 HETATM 88 O UNK 0 -1.106 -9.317 -0.025 0.00 0.00 O+0 HETATM 89 C UNK 0 -1.401 -7.014 -0.717 0.00 0.00 C+0 HETATM 90 O UNK 0 -2.632 -6.516 -1.077 0.00 0.00 O+0 HETATM 91 O UNK 0 2.120 -4.100 0.034 0.00 0.00 O+0 HETATM 92 C UNK 0 3.458 -3.435 -0.221 0.00 0.00 C+0 HETATM 93 C UNK 0 4.013 -2.848 0.897 0.00 0.00 C+0 HETATM 94 C UNK 0 5.229 -2.112 0.754 0.00 0.00 C+0 HETATM 95 C UNK 0 5.870 -1.966 -0.457 0.00 0.00 C+0 HETATM 96 C UNK 0 5.300 -2.591 -1.539 0.00 0.00 C+0 HETATM 97 C UNK 0 4.077 -3.332 -1.395 0.00 0.00 C+0 HETATM 98 Cl UNK 0 3.721 -4.081 -3.009 0.00 0.00 Cl+0 HETATM 99 C UNK 0 6.967 -0.865 -0.611 0.00 0.00 C+0 HETATM 100 O UNK 0 7.642 -0.807 -1.761 0.00 0.00 O+0 HETATM 101 C UNK 0 9.001 -0.920 -1.789 0.00 0.00 C+0 HETATM 102 O UNK 0 9.598 0.206 -2.275 0.00 0.00 O+0 HETATM 103 C UNK 0 9.899 0.270 -3.598 0.00 0.00 C+0 HETATM 104 C UNK 0 8.714 0.471 -4.523 0.00 0.00 C+0 HETATM 105 O UNK 0 8.121 1.690 -4.140 0.00 0.00 O+0 HETATM 106 C UNK 0 10.848 -0.801 -4.086 0.00 0.00 C+0 HETATM 107 O UNK 0 12.103 -0.307 -4.428 0.00 0.00 O+0 HETATM 108 C UNK 0 10.951 -1.808 -2.946 0.00 0.00 C+0 HETATM 109 O UNK 0 11.575 -2.990 -3.401 0.00 0.00 O+0 HETATM 110 C UNK 0 9.516 -2.112 -2.564 0.00 0.00 C+0 HETATM 111 O UNK 0 9.547 -3.285 -1.811 0.00 0.00 O+0 HETATM 112 C UNK 0 8.739 2.815 2.796 0.00 0.00 C+0 HETATM 113 C UNK 0 9.299 3.681 3.703 0.00 0.00 C+0 HETATM 114 C UNK 0 9.941 3.217 4.850 0.00 0.00 C+0 HETATM 115 C UNK 0 10.027 1.862 5.098 0.00 0.00 C+0 HETATM 116 O UNK 0 10.663 1.378 6.240 0.00 0.00 O+0 HETATM 117 C UNK 0 9.467 0.985 4.191 0.00 0.00 C+0 HETATM 118 C UNK 0 8.834 1.465 3.059 0.00 0.00 C+0 HETATM 119 H UNK 0 7.138 5.031 0.100 0.00 0.00 H+0 HETATM 120 H UNK 0 5.750 4.082 0.645 0.00 0.00 H+0 HETATM 121 H UNK 0 5.868 5.830 1.182 0.00 0.00 H+0 HETATM 122 H UNK 0 6.503 4.026 2.774 0.00 0.00 H+0 HETATM 123 H UNK 0 8.751 3.679 0.865 0.00 0.00 H+0 HETATM 124 H UNK 0 8.078 1.702 -0.650 0.00 0.00 H+0 HETATM 125 H UNK 0 5.708 0.341 0.553 0.00 0.00 H+0 HETATM 126 H UNK 0 4.664 2.667 -2.362 0.00 0.00 H+0 HETATM 127 H UNK 0 2.410 2.353 -1.978 0.00 0.00 H+0 HETATM 128 H UNK 0 2.717 3.094 1.559 0.00 0.00 H+0 HETATM 129 H UNK 0 2.680 5.407 2.328 0.00 0.00 H+0 HETATM 130 H UNK 0 3.220 8.285 0.228 0.00 0.00 H+0 HETATM 131 H UNK 0 3.495 4.409 -2.402 0.00 0.00 H+0 HETATM 132 H UNK 0 1.251 1.305 1.508 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.523 1.221 -0.558 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.406 1.709 2.433 0.00 0.00 H+0 HETATM 135 H UNK 0 -3.074 0.429 -0.132 0.00 0.00 H+0 HETATM 136 H UNK 0 -5.612 0.280 3.149 0.00 0.00 H+0 HETATM 137 H UNK 0 -6.819 -1.607 2.610 0.00 0.00 H+0 HETATM 138 H UNK 0 -9.127 1.467 1.075 0.00 0.00 H+0 HETATM 139 H UNK 0 -7.071 2.838 2.753 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.972 4.607 4.386 0.00 0.00 H+0 HETATM 141 H UNK 0 -10.420 4.013 1.931 0.00 0.00 H+0 HETATM 142 H UNK 0 -11.514 6.530 -0.380 0.00 0.00 H+0 HETATM 143 H UNK 0 -9.223 6.477 -1.280 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.844 5.419 -1.645 0.00 0.00 H+0 HETATM 145 H UNK 0 -6.212 1.512 0.148 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.220 3.088 0.973 0.00 0.00 H+0 HETATM 147 H UNK 0 -3.059 5.377 1.052 0.00 0.00 H+0 HETATM 148 H UNK 0 -6.248 6.629 0.791 0.00 0.00 H+0 HETATM 149 H UNK 0 -7.685 -2.410 0.851 0.00 0.00 H+0 HETATM 150 H UNK 0 -9.057 -2.382 -0.074 0.00 0.00 H+0 HETATM 151 H UNK 0 -11.126 -1.561 -0.360 0.00 0.00 H+0 HETATM 152 H UNK 0 -10.528 -0.378 0.771 0.00 0.00 H+0 HETATM 153 H UNK 0 -11.713 -0.091 -1.810 0.00 0.00 H+0 HETATM 154 H UNK 0 -11.604 1.339 0.314 0.00 0.00 H+0 HETATM 155 H UNK 0 -12.041 1.950 -1.184 0.00 0.00 H+0 HETATM 156 H UNK 0 -10.131 1.239 -3.112 0.00 0.00 H+0 HETATM 157 H UNK 0 -8.665 2.173 -1.849 0.00 0.00 H+0 HETATM 158 H UNK 0 -10.149 -1.193 -3.516 0.00 0.00 H+0 HETATM 159 H UNK 0 -7.469 -1.349 -3.809 0.00 0.00 H+0 HETATM 160 H UNK 0 -7.500 0.345 -3.268 0.00 0.00 H+0 HETATM 161 H UNK 0 -8.444 -0.059 -4.714 0.00 0.00 H+0 HETATM 162 H UNK 0 -5.206 -3.696 1.456 0.00 0.00 H+0 HETATM 163 H UNK 0 -3.483 -4.440 0.490 0.00 0.00 H+0 HETATM 164 H UNK 0 -5.790 -0.863 -2.028 0.00 0.00 H+0 HETATM 165 H UNK 0 -1.963 -0.905 -1.422 0.00 0.00 H+0 HETATM 166 H UNK 0 1.804 -1.557 0.876 0.00 0.00 H+0 HETATM 167 H UNK 0 -0.764 -5.484 0.621 0.00 0.00 H+0 HETATM 168 H UNK 0 0.948 -6.472 2.074 0.00 0.00 H+0 HETATM 169 H UNK 0 1.444 -9.121 0.632 0.00 0.00 H+0 HETATM 170 H UNK 0 2.688 -7.987 1.254 0.00 0.00 H+0 HETATM 171 H UNK 0 1.789 -9.922 2.579 0.00 0.00 H+0 HETATM 172 H UNK 0 -0.616 -8.646 2.215 0.00 0.00 H+0 HETATM 173 H UNK 0 -2.107 -7.319 2.941 0.00 0.00 H+0 HETATM 174 H UNK 0 -2.573 -8.121 0.667 0.00 0.00 H+0 HETATM 175 H UNK 0 -1.344 -9.941 0.705 0.00 0.00 H+0 HETATM 176 H UNK 0 -0.992 -7.579 -1.604 0.00 0.00 H+0 HETATM 177 H UNK 0 -2.725 -6.500 -2.052 0.00 0.00 H+0 HETATM 178 H UNK 0 3.647 -2.896 1.962 0.00 0.00 H+0 HETATM 179 H UNK 0 5.451 -1.814 1.811 0.00 0.00 H+0 HETATM 180 H UNK 0 5.630 -2.683 -2.608 0.00 0.00 H+0 HETATM 181 H UNK 0 7.752 -0.944 0.145 0.00 0.00 H+0 HETATM 182 H UNK 0 9.445 -1.073 -0.758 0.00 0.00 H+0 HETATM 183 H UNK 0 10.487 1.238 -3.717 0.00 0.00 H+0 HETATM 184 H UNK 0 9.146 0.654 -5.539 0.00 0.00 H+0 HETATM 185 H UNK 0 7.996 -0.347 -4.534 0.00 0.00 H+0 HETATM 186 H UNK 0 7.192 1.762 -4.410 0.00 0.00 H+0 HETATM 187 H UNK 0 10.349 -1.324 -4.928 0.00 0.00 H+0 HETATM 188 H UNK 0 12.646 -0.167 -3.636 0.00 0.00 H+0 HETATM 189 H UNK 0 11.495 -1.378 -2.097 0.00 0.00 H+0 HETATM 190 H UNK 0 12.554 -2.818 -3.473 0.00 0.00 H+0 HETATM 191 H UNK 0 8.987 -2.275 -3.516 0.00 0.00 H+0 HETATM 192 H UNK 0 8.787 -3.376 -1.208 0.00 0.00 H+0 HETATM 193 H UNK 0 9.258 4.739 3.555 0.00 0.00 H+0 HETATM 194 H UNK 0 10.387 3.883 5.574 0.00 0.00 H+0 HETATM 195 H UNK 0 11.625 1.149 6.300 0.00 0.00 H+0 HETATM 196 H UNK 0 9.535 -0.091 4.394 0.00 0.00 H+0 HETATM 197 H UNK 0 8.409 0.759 2.372 0.00 0.00 H+0 CONECT 1 2 119 120 121 CONECT 2 1 3 122 CONECT 3 2 4 112 123 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 124 CONECT 7 6 8 99 125 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 126 CONECT 11 10 12 20 127 CONECT 12 11 13 19 CONECT 13 12 14 128 CONECT 14 13 15 129 CONECT 15 14 16 17 CONECT 16 15 130 CONECT 17 15 18 19 CONECT 18 17 CONECT 19 17 12 131 CONECT 20 11 21 22 CONECT 21 20 CONECT 22 20 23 132 CONECT 23 22 24 75 133 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 134 CONECT 27 26 28 49 135 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 136 CONECT 31 30 32 54 137 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 138 CONECT 35 34 36 39 139 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 140 CONECT 39 35 40 46 CONECT 40 39 41 141 CONECT 41 40 42 43 CONECT 42 41 142 CONECT 43 41 44 143 CONECT 44 43 45 46 CONECT 45 44 144 CONECT 46 44 47 39 CONECT 47 46 48 52 CONECT 48 47 49 145 CONECT 49 48 50 27 CONECT 50 49 51 146 CONECT 51 50 52 147 CONECT 52 51 53 47 CONECT 53 52 148 CONECT 54 31 55 65 149 CONECT 55 54 56 CONECT 56 55 57 64 150 CONECT 57 56 58 151 152 CONECT 58 57 59 60 153 CONECT 59 58 154 155 CONECT 60 58 61 62 156 CONECT 61 60 157 CONECT 62 60 63 64 158 CONECT 63 62 159 160 161 CONECT 64 62 56 CONECT 65 54 66 71 CONECT 66 65 67 162 CONECT 67 66 68 163 CONECT 68 67 69 72 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 65 164 CONECT 72 68 73 CONECT 73 72 74 78 CONECT 74 73 75 165 CONECT 75 74 76 23 CONECT 76 75 77 166 CONECT 77 76 78 91 CONECT 78 77 79 73 CONECT 79 78 80 CONECT 80 79 81 89 167 CONECT 81 80 82 CONECT 82 81 83 85 168 CONECT 83 82 84 169 170 CONECT 84 83 171 CONECT 85 82 86 87 172 CONECT 86 85 173 CONECT 87 85 88 89 174 CONECT 88 87 175 CONECT 89 87 90 80 176 CONECT 90 89 177 CONECT 91 77 92 CONECT 92 91 93 97 CONECT 93 92 94 178 CONECT 94 93 95 179 CONECT 95 94 96 99 CONECT 96 95 97 180 CONECT 97 96 98 92 CONECT 98 97 CONECT 99 95 100 7 181 CONECT 100 99 101 CONECT 101 100 102 110 182 CONECT 102 101 103 CONECT 103 102 104 106 183 CONECT 104 103 105 184 185 CONECT 105 104 186 CONECT 106 103 107 108 187 CONECT 107 106 188 CONECT 108 106 109 110 189 CONECT 109 108 190 CONECT 110 108 111 101 191 CONECT 111 110 192 CONECT 112 3 113 118 CONECT 113 112 114 193 CONECT 114 113 115 194 CONECT 115 114 116 117 CONECT 116 115 195 CONECT 117 115 118 196 CONECT 118 117 112 197 CONECT 119 1 CONECT 120 1 CONECT 121 1 CONECT 122 2 CONECT 123 3 CONECT 124 6 CONECT 125 7 CONECT 126 10 CONECT 127 11 CONECT 128 13 CONECT 129 14 CONECT 130 16 CONECT 131 19 CONECT 132 22 CONECT 133 23 CONECT 134 26 CONECT 135 27 CONECT 136 30 CONECT 137 31 CONECT 138 34 CONECT 139 35 CONECT 140 38 CONECT 141 40 CONECT 142 42 CONECT 143 43 CONECT 144 45 CONECT 145 48 CONECT 146 50 CONECT 147 51 CONECT 148 53 CONECT 149 54 CONECT 150 56 CONECT 151 57 CONECT 152 57 CONECT 153 58 CONECT 154 59 CONECT 155 59 CONECT 156 60 CONECT 157 61 CONECT 158 62 CONECT 159 63 CONECT 160 63 CONECT 161 63 CONECT 162 66 CONECT 163 67 CONECT 164 71 CONECT 165 74 CONECT 166 76 CONECT 167 80 CONECT 168 82 CONECT 169 83 CONECT 170 83 CONECT 171 84 CONECT 172 85 CONECT 173 86 CONECT 174 87 CONECT 175 88 CONECT 176 89 CONECT 177 90 CONECT 178 93 CONECT 179 94 CONECT 180 96 CONECT 181 99 CONECT 182 101 CONECT 183 103 CONECT 184 104 CONECT 185 104 CONECT 186 105 CONECT 187 106 CONECT 188 107 CONECT 189 108 CONECT 190 109 CONECT 191 110 CONECT 192 111 CONECT 193 113 CONECT 194 114 CONECT 195 116 CONECT 196 117 CONECT 197 118 MASTER 0 0 0 0 0 0 0 0 197 0 418 0 END SMILES for NP0021149 (Chloropolysporin C)[H]OC(=O)[C@@]1([H])N([H])C(=O)[C@]2([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]3([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C([H])([H])[H])C4=C([H])C([H])=C(O[H])C([H])=C4[H])[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])C4=C([H])C([H])=C(OC5=C(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])C(OC6=C([H])C([H])=C(C([H])=C6Cl)[C@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(N([H])[H])C2([H])[H])=C([H])C3=C5[H])C(Cl)=C4[H])C2=C([H])C([H])=C(O[H])C(Cl)=C2[H])C2=C([H])C([H])=C(O[H])C(=C2[H])C2=C(O[H])C([H])=C(O[H])C([H])=C12 INCHI for NP0021149 (Chloropolysporin C)InChI=1S/C77H79Cl3N8O30/c1-26-59(96)40(81)23-50(111-26)116-66-30-7-13-44(38(79)17-30)112-46-19-32-20-47(68(46)118-77-65(102)63(100)61(98)49(25-90)115-77)113-45-14-8-31(18-39(45)80)67(117-76-64(101)62(99)60(97)48(24-89)114-76)58(87-69(103)52(82-2)27-3-9-33(91)10-4-27)73(107)84-54(29-6-12-42(94)37(78)16-29)70(104)85-55(32)72(106)83-53-28-5-11-41(93)35(15-28)51-36(21-34(92)22-43(51)95)56(75(109)110)86-74(108)57(66)88-71(53)105/h3-22,26,40,48-50,52-67,76-77,82,89-102H,23-25,81H2,1-2H3,(H,83,106)(H,84,107)(H,85,104)(H,86,108)(H,87,103)(H,88,105)(H,109,110)/t26-,40-,48-,49-,50+,52+,53-,54-,55+,56+,57-,58-,59+,60-,61-,62+,63+,64-,65-,66+,67-,76+,77+/m1/s1 3D Structure for NP0021149 (Chloropolysporin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C77H79Cl3N8O30 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1702.8600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1700.39677 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,2S,18R,19R,22R,25S,28R,40S)-2-{[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-47,49-dichloro-22-(3-chloro-4-hydroxyphenyl)-32,35,37-trihydroxy-19-[(2S)-2-(4-hydroxyphenyl)-2-(methylamino)acetamido]-20,23,26,42,44-pentaoxo-18-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-48-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8,10,12(48),14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,2S,18R,19R,22R,25S,28R,40S)-2-{[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-47,49-dichloro-22-(3-chloro-4-hydroxyphenyl)-32,35,37-trihydroxy-19-[(2S)-2-(4-hydroxyphenyl)-2-(methylamino)acetamido]-20,23,26,42,44-pentaoxo-18-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-48-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8,10,12(48),14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CN[C@H](C(=O)N[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2=CC(Cl)=C(OC3=CC4=CC(OC5=C(Cl)C=C(C=C5)[C@H](O[C@H]5C[C@@H](N)[C@@H](O)[C@@H](C)O5)[C@H]5NC(=O)[C@H](NC(=O)[C@H]4NC(=O)[C@H](NC1=O)C1=CC(Cl)=C(O)C=C1)C1=CC(=C(O)C=C1)C1=C(O)C=C(O)C=C1[C@H](NC5=O)C(O)=O)=C3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C2)C1=CC=C(O)C=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C77H79Cl3N8O30/c1-26-59(96)40(81)23-50(111-26)116-66-30-7-13-44(38(79)17-30)112-46-19-32-20-47(68(46)118-77-65(102)63(100)61(98)49(25-90)115-77)113-45-14-8-31(18-39(45)80)67(117-76-64(101)62(99)60(97)48(24-89)114-76)58(87-69(103)52(82-2)27-3-9-33(91)10-4-27)73(107)84-54(29-6-12-42(94)37(78)16-29)70(104)85-55(32)72(106)83-53-28-5-11-41(93)35(15-28)51-36(21-34(92)22-43(51)95)56(75(109)110)86-74(108)57(66)88-71(53)105/h3-22,26,40,48-50,52-67,76-77,82,89-102H,23-25,81H2,1-2H3,(H,83,106)(H,84,107)(H,85,104)(H,86,108)(H,87,103)(H,88,105)(H,109,110)/t26-,40-,48-,49-,50+,52+,53-,54-,55+,56+,57-,58-,59+,60-,61-,62+,63+,64-,65-,66+,67-,76+,77+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZRPIIHCQSYHVEJ-OPNBPFFFSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Species Where Detected |
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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 | NPA021361 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443260 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139589295 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
