Showing NP-Card for A-47934 (NP0021250)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:31:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:35:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021250 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | A-47934 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-5,15,43-trichloro-2,21,31,35,38,44,47,49,54,56,59,64-dodecahydroxy-26-(sulfooxy)-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2³,⁶.2¹⁴,¹⁷.2¹⁹,³⁴.1⁸,¹².1²³,²⁷.1²⁹,³³.1⁴¹,⁴⁵.0¹⁰,³⁷.0⁴⁶,⁵¹]Hexahexaconta-3,5,8,10,12(64),14,16,20,23(61),24,26,29(60),30,32,35,38,41(57),42,44,46(51),47,49,53,55,58,62,65-heptacosaene-52-carboxylic acid is also known as antibiotic a 47934. A-47934 is found in Streptomyces albidoflavus, Streptomyces coelicolor and Streptomyces toyocaensis. It was first documented in 1986 (PMID: 3793622). Based on a literature review very few articles have been published on (1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-5,15,43-trichloro-2,21,31,35,38,44,47,49,54,56,59,64-dodecahydroxy-26-(sulfooxy)-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2³,⁶.2¹⁴,¹⁷.2¹⁹,³⁴.1⁸,¹².1²³,²⁷.1²⁹,³³.1⁴¹,⁴⁵.0¹⁰,³⁷.0⁴⁶,⁵¹]Hexahexaconta-3,5,8,10,12(64),14,16,20,23(61),24,26,29(60),30,32,35,38,41(57),42,44,46(51),47,49,53,55,58,62,65-heptacosaene-52-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021250 (A-47934)
Mrv1652307042107583D
134144 0 0 0 0 999 V2000
-10.5101 -1.1292 -2.4471 N 0 0 1 0 0 0 0 0 0 0 0 0
-9.2494 -1.0699 -1.6700 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2093 -1.5136 -2.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6780 -1.6729 -3.8361 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8354 -1.7683 -2.4616 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1066 -2.7399 -1.7294 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7367 -2.9659 -0.3672 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6521 -3.3507 0.6553 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0883 -2.3334 1.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9346 -2.6773 2.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3997 -3.9334 2.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9375 -4.9178 1.4969 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5285 -6.6970 1.4191 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.1098 -4.6086 0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1681 -4.0682 2.9636 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9634 -3.7028 2.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8338 -2.6555 1.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3723 -2.4593 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4444 -3.3008 0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2866 -4.3088 1.8042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1100 -4.5467 2.4788 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0220 -5.6149 3.4124 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3756 -5.2412 2.2237 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6226 -4.4348 2.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7165 -3.7231 3.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8681 -2.8725 3.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8516 -2.7860 2.8654 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7570 -3.5444 1.7311 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5931 -4.3895 1.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8006 -5.3274 0.0257 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.7906 -1.5892 2.9210 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0930 -1.7958 2.5280 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2984 -0.4621 1.9144 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9745 -0.7655 1.5006 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0133 -0.1986 0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7642 -0.7914 -0.4865 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2343 1.0471 0.8384 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8625 0.9016 0.5151 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8971 -0.0650 0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0207 0.0329 1.5122 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5094 -1.2480 -0.2835 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5077 -1.1454 -1.3190 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5636 -0.4108 -1.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2781 0.7688 -2.3385 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0815 -0.4885 -1.7563 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6458 -1.7463 -1.3847 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6482 -2.6204 -1.7766 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1573 -3.7417 -2.4070 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6731 0.7147 -1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7493 1.3030 -0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0243 2.3479 0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0777 2.8928 1.5311 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3254 2.8094 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2445 2.2515 -0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9551 1.2002 -1.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5329 2.8799 -0.0736 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6983 2.2327 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8508 0.8511 -0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9889 0.3765 -1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9335 1.2640 -1.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8096 2.6495 -1.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6403 3.0843 -1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4961 4.4909 -1.0355 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0800 5.3377 0.3177 S 0 0 2 0 0 6 0 0 0 0 0 0
-9.9849 4.5226 1.1714 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7976 6.5857 -0.1623 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7837 5.8978 1.2677 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9749 2.1136 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2644 2.4928 -1.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8246 3.2995 -2.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8978 3.7727 -3.5146 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.1449 3.7172 -1.9118 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6115 4.4964 -2.9539 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8424 3.3291 -0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2689 2.5180 0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2551 3.7604 -0.8765 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5560 5.1079 -0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5140 6.0061 -0.9926 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8538 5.5459 -1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9089 4.6584 -1.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2195 5.1137 -1.1088 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6520 3.3160 -0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3618 2.8739 -0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1162 1.4048 -0.8966 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1621 0.8239 -1.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8546 -0.1490 -1.4809 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3290 1.3572 -3.1052 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1151 0.7009 0.3225 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3725 -0.2979 0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7378 -1.5258 0.5084 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5246 -2.0085 -2.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3117 -1.0606 -1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4702 -1.6926 -0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1715 -1.1032 -3.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3634 -3.7995 -2.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4499 -3.8032 -0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2839 -2.0586 -0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3270 -1.2477 1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6353 -1.7576 2.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3856 -5.5837 0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6935 -1.8961 1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4248 -3.2752 0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7690 -6.2134 3.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0394 -3.7014 4.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7108 -2.4408 4.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4315 -3.7194 0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8416 -1.0525 3.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7812 -1.3834 3.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 0.4092 2.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5773 -1.6563 1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1787 1.3748 1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4760 1.9422 0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4376 -1.2926 -0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2763 -2.0026 -2.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3258 -0.3727 -2.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0640 -2.1342 -0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7261 0.9302 -0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9966 2.4943 2.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5687 3.6471 1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7184 0.8158 -1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1196 0.1600 -0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8623 0.8972 -2.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5622 3.2865 -2.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2207 5.1223 1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2276 2.1496 -1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4760 4.9033 -3.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8337 2.2868 1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6467 6.9839 -1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1213 6.5923 -1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4210 6.0964 -1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4888 2.6315 -0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1999 1.3313 -1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1947 0.7420 -3.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9900 1.0034 0.9303 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 2 0 0 0 0
3 5 1 0 0 0 0
5 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
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
11 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
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24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
27 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
45 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
64 63 1 6 0 0 0
64 65 2 0 0 0 0
64 66 2 0 0 0 0
64 67 1 0 0 0 0
37 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 2 0 0 0 0
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59 2 1 0 0 0 0
75 68 2 0 0 0 0
83 76 1 0 0 0 0
47 6 1 0 0 0 0
55 49 2 0 0 0 0
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14 8 1 0 0 0 0
21 16 2 0 0 0 0
29 24 1 0 0 0 0
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53119 1 0 0 0 0
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60122 1 0 0 0 0
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81130 1 0 0 0 0
82131 1 0 0 0 0
84132 1 6 0 0 0
87133 1 0 0 0 0
88134 1 0 0 0 0
M END
3D MOL for NP0021250 (A-47934)
RDKit 3D
134144 0 0 0 0 0 0 0 0999 V2000
-10.5101 -1.1292 -2.4471 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2494 -1.0699 -1.6700 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2093 -1.5136 -2.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6780 -1.6729 -3.8361 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8354 -1.7683 -2.4616 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1066 -2.7399 -1.7294 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7367 -2.9659 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6521 -3.3507 0.6553 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0883 -2.3334 1.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9346 -2.6773 2.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3997 -3.9334 2.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9375 -4.9178 1.4969 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5285 -6.6970 1.4191 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.1098 -4.6086 0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1681 -4.0682 2.9636 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9634 -3.7028 2.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8338 -2.6555 1.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3723 -2.4593 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4444 -3.3008 0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2866 -4.3088 1.8042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1100 -4.5467 2.4788 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0220 -5.6149 3.4124 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3756 -5.2412 2.2237 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6226 -4.4348 2.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7165 -3.7231 3.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8681 -2.8725 3.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8516 -2.7860 2.8654 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7570 -3.5444 1.7311 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5931 -4.3895 1.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8006 -5.3274 0.0257 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.7906 -1.5892 2.9210 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0930 -1.7958 2.5280 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2984 -0.4621 1.9144 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9745 -0.7655 1.5006 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0133 -0.1986 0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7642 -0.7914 -0.4865 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2343 1.0471 0.8384 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8625 0.9016 0.5151 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8971 -0.0650 0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0207 0.0329 1.5122 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5094 -1.2480 -0.2835 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5077 -1.1454 -1.3190 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5636 -0.4108 -1.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2781 0.7688 -2.3385 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0815 -0.4885 -1.7563 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6458 -1.7463 -1.3847 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6482 -2.6204 -1.7766 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1573 -3.7417 -2.4070 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6731 0.7147 -1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7493 1.3030 -0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0243 2.3479 0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0777 2.8928 1.5311 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3254 2.8094 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2445 2.2515 -0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9551 1.2002 -1.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5329 2.8799 -0.0736 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6983 2.2327 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8508 0.8511 -0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9889 0.3765 -1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9335 1.2640 -1.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8096 2.6495 -1.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6403 3.0843 -1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4961 4.4909 -1.0355 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0800 5.3377 0.3177 S 0 0 2 0 0 6 0 0 0 0 0 0
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M END
3D SDF for NP0021250 (A-47934)
Mrv1652307042107583D
134144 0 0 0 0 999 V2000
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M END
> <DATABASE_ID>
NP0021250
> <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@@]4([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])[H])C5=C([H])C(OC6=C([H])C(O[H])=C([H])C4=C6[H])=C(O[S](=O)(=O)O[H])C([H])=C5[H])C([H])([H])C4=C([H])C([H])=C(OC5=C(O[H])C(OC6=C([H])C([H])=C(C([H])=C6Cl)[C@@]2([H])O[H])=C([H])C3=C5[H])C(Cl)=C4[H])C2=C([H])C(=C(O[H])C(Cl)=C2[H])C2=C(O[H])C([H])=C(O[H])C([H])=C12
> <INCHI_IDENTIFIER>
InChI=1S/C58H44Cl3N7O21S/c59-31-7-20-1-4-36(31)87-40-15-25-16-41(51(40)74)88-37-5-3-22(12-32(37)60)49(72)48-57(80)67-47(58(81)82)29-18-27(70)19-35(71)42(29)30-11-24(13-33(61)50(30)73)45(56(79)68-48)65-55(78)46(25)66-54(77)44-23-9-26(69)17-28(10-23)86-39-14-21(2-6-38(39)89-90(83,84)85)43(62)53(76)63-34(8-20)52(75)64-44/h1-7,9-19,34,43-49,69-74H,8,62H2,(H,63,76)(H,64,75)(H,65,78)(H,66,77)(H,67,80)(H,68,79)(H,81,82)(H,83,84,85)/t34-,43-,44+,45-,46-,47+,48+,49-/m1/s1
> <INCHI_KEY>
HRGFAEUWEMDRRZ-QLRHZSCISA-N
> <FORMULA>
C58H44Cl3N7O21S
> <MOLECULAR_WEIGHT>
1313.43
> <EXACT_MASS>
1311.1376557
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
134
> <JCHEM_AVERAGE_POLARIZABILITY>
126.18200651436112
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-43,63,65-trichloro-2,31,44,47,49,64-hexahydroxy-21,35,38,54,56,59-hexaoxo-26-(sulfooxy)-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2^{3,6}.2^{14,17}.2^{19,34}.1^{8,12}.1^{23,27}.1^{29,33}.1^{41,45}.0^{10,37}.0^{46,51}]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29,31,33(60),41(57),42,44,46,48,50,62,65-henicosaene-52-carboxylic acid
> <ALOGPS_LOGP>
3.00
> <JCHEM_LOGP>
2.1922773430915625
> <ALOGPS_LOGS>
-4.59
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.1283733446519326
> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2218443488061457
> <JCHEM_PKA_STRONGEST_BASIC>
6.811535756218697
> <JCHEM_POLAR_SURFACE_AREA>
450.59000000000003
> <JCHEM_REFRACTIVITY>
309.96540000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.38e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-43,63,65-trichloro-2,31,44,47,49,64-hexahydroxy-21,35,38,54,56,59-hexaoxo-26-(sulfooxy)-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2^{3,6}.2^{14,17}.2^{19,34}.1^{8,12}.1^{23,27}.1^{29,33}.1^{41,45}.0^{10,37}.0^{46,51}]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29,31,33(60),41(57),42,44,46,48,50,62,65-henicosaene-52-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021250 (A-47934)
RDKit 3D
134144 0 0 0 0 0 0 0 0999 V2000
-10.5101 -1.1292 -2.4471 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2494 -1.0699 -1.6700 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2093 -1.5136 -2.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6780 -1.6729 -3.8361 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8354 -1.7683 -2.4616 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1066 -2.7399 -1.7294 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7367 -2.9659 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6521 -3.3507 0.6553 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0883 -2.3334 1.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9346 -2.6773 2.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3997 -3.9334 2.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9375 -4.9178 1.4969 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5285 -6.6970 1.4191 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.1098 -4.6086 0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1681 -4.0682 2.9636 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9634 -3.7028 2.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8338 -2.6555 1.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3723 -2.4593 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4444 -3.3008 0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2866 -4.3088 1.8042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1100 -4.5467 2.4788 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0220 -5.6149 3.4124 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3756 -5.2412 2.2237 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6226 -4.4348 2.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7165 -3.7231 3.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8681 -2.8725 3.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8516 -2.7860 2.8654 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7570 -3.5444 1.7311 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5931 -4.3895 1.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8006 -5.3274 0.0257 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.7906 -1.5892 2.9210 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0930 -1.7958 2.5280 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2984 -0.4621 1.9144 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9745 -0.7655 1.5006 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0133 -0.1986 0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7642 -0.7914 -0.4865 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2343 1.0471 0.8384 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8625 0.9016 0.5151 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8971 -0.0650 0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0207 0.0329 1.5122 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5094 -1.2480 -0.2835 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5077 -1.1454 -1.3190 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5636 -0.4108 -1.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2781 0.7688 -2.3385 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1573 -3.7417 -2.4070 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6731 0.7147 -1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7493 1.3030 -0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0243 2.3479 0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0777 2.8928 1.5311 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3254 2.8094 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2445 2.2515 -0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9551 1.2002 -1.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5329 2.8799 -0.0736 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6983 2.2327 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8508 0.8511 -0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9889 0.3765 -1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9335 1.2640 -1.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8096 2.6495 -1.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6403 3.0843 -1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4961 4.4909 -1.0355 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0800 5.3377 0.3177 S 0 0 2 0 0 6 0 0 0 0 0 0
-9.9849 4.5226 1.1714 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7976 6.5857 -0.1623 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7837 5.8978 1.2677 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9749 2.1136 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2644 2.4928 -1.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8246 3.2995 -2.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8978 3.7727 -3.5146 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.1449 3.7172 -1.9118 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6115 4.4964 -2.9539 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8424 3.3291 -0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2689 2.5180 0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2551 3.7604 -0.8765 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5560 5.1079 -0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5140 6.0061 -0.9926 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8538 5.5459 -1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9089 4.6584 -1.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2195 5.1137 -1.1088 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6520 3.3160 -0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3618 2.8739 -0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1162 1.4048 -0.8966 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1621 0.8239 -1.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8546 -0.1490 -1.4809 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3290 1.3572 -3.1052 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1151 0.7009 0.3225 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3725 -0.2979 0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7378 -1.5258 0.5084 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5246 -2.0085 -2.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3117 -1.0606 -1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4702 -1.6926 -0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1715 -1.1032 -3.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3634 -3.7995 -2.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4499 -3.8032 -0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2839 -2.0586 -0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3270 -1.2477 1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6353 -1.7576 2.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3856 -5.5837 0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6935 -1.8961 1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4248 -3.2752 0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7690 -6.2134 3.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0394 -3.7014 4.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7108 -2.4408 4.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4315 -3.7194 0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8416 -1.0525 3.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7812 -1.3834 3.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 0.4092 2.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5773 -1.6563 1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1787 1.3748 1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4760 1.9422 0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4376 -1.2926 -0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2763 -2.0026 -2.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3258 -0.3727 -2.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0640 -2.1342 -0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7261 0.9302 -0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9966 2.4943 2.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5687 3.6471 1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7184 0.8158 -1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1196 0.1600 -0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8623 0.8972 -2.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5622 3.2865 -2.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2207 5.1223 1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2276 2.1496 -1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4760 4.9033 -3.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8337 2.2868 1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6467 6.9839 -1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1213 6.5923 -1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4210 6.0964 -1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4888 2.6315 -0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1999 1.3313 -1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1947 0.7420 -3.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9900 1.0034 0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 1 0
12 14 2 0
11 15 1 0
15 16 1 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 1 0
20 23 1 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 30 1 0
27 31 1 0
31 32 1 0
31 33 1 0
33 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 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 2 0
43 45 1 0
45 46 1 0
46 47 1 0
47 48 2 0
45 49 1 0
49 50 1 0
50 51 2 0
51 52 1 0
51 53 1 0
53 54 2 0
54 55 1 0
54 56 1 0
56 57 1 0
57 58 1 0
58 59 2 0
59 60 1 0
60 61 2 0
61 62 1 0
62 63 1 0
64 63 1 6
64 65 2 0
64 66 2 0
64 67 1 0
37 68 1 0
68 69 1 0
69 70 2 0
70 71 1 0
70 72 1 0
72 73 1 0
72 74 2 0
74 75 1 0
74 76 1 0
76 77 2 0
77 78 1 0
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80 81 1 0
80 82 1 0
82 83 2 0
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84 85 1 0
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85 87 1 0
84 88 1 0
88 89 1 0
89 90 2 0
59 2 1 0
75 68 2 0
83 76 1 0
47 6 1 0
55 49 2 0
62 57 2 0
14 8 1 0
21 16 2 0
29 24 1 0
89 33 1 0
41 18 1 0
1 91 1 0
1 92 1 0
2 93 1 1
5 94 1 0
6 95 1 6
7 96 1 0
7 97 1 0
9 98 1 0
10 99 1 0
14100 1 0
17101 1 0
19102 1 0
22103 1 0
25104 1 0
26105 1 0
28106 1 0
31107 1 1
32108 1 0
33109 1 1
34110 1 0
37111 1 1
38112 1 0
41113 1 6
42114 1 0
45115 1 6
46116 1 0
50117 1 0
52118 1 0
53119 1 0
55120 1 0
58121 1 0
60122 1 0
61123 1 0
67124 1 0
69125 1 0
73126 1 0
75127 1 0
78128 1 0
79129 1 0
81130 1 0
82131 1 0
84132 1 6
87133 1 0
88134 1 0
M END
PDB for NP0021250 (A-47934)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 N UNK 0 -10.510 -1.129 -2.447 0.00 0.00 N+0 HETATM 2 C UNK 0 -9.249 -1.070 -1.670 0.00 0.00 C+0 HETATM 3 C UNK 0 -8.209 -1.514 -2.646 0.00 0.00 C+0 HETATM 4 O UNK 0 -8.678 -1.673 -3.836 0.00 0.00 O+0 HETATM 5 N UNK 0 -6.835 -1.768 -2.462 0.00 0.00 N+0 HETATM 6 C UNK 0 -6.107 -2.740 -1.729 0.00 0.00 C+0 HETATM 7 C UNK 0 -6.737 -2.966 -0.367 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.652 -3.351 0.655 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.088 -2.333 1.390 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.935 -2.677 2.156 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.400 -3.933 2.175 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.938 -4.918 1.497 0.00 0.00 C+0 HETATM 13 Cl UNK 0 -3.529 -6.697 1.419 0.00 0.00 Cl+0 HETATM 14 C UNK 0 -5.110 -4.609 0.704 0.00 0.00 C+0 HETATM 15 O UNK 0 -2.168 -4.068 2.964 0.00 0.00 O+0 HETATM 16 C UNK 0 -0.963 -3.703 2.218 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.834 -2.656 1.315 0.00 0.00 C+0 HETATM 18 C UNK 0 0.372 -2.459 0.644 0.00 0.00 C+0 HETATM 19 C UNK 0 1.444 -3.301 0.884 0.00 0.00 C+0 HETATM 20 C UNK 0 1.287 -4.309 1.804 0.00 0.00 C+0 HETATM 21 C UNK 0 0.110 -4.547 2.479 0.00 0.00 C+0 HETATM 22 O UNK 0 -0.022 -5.615 3.412 0.00 0.00 O+0 HETATM 23 O UNK 0 2.376 -5.241 2.224 0.00 0.00 O+0 HETATM 24 C UNK 0 3.623 -4.435 2.494 0.00 0.00 C+0 HETATM 25 C UNK 0 3.716 -3.723 3.629 0.00 0.00 C+0 HETATM 26 C UNK 0 4.868 -2.873 3.816 0.00 0.00 C+0 HETATM 27 C UNK 0 5.852 -2.786 2.865 0.00 0.00 C+0 HETATM 28 C UNK 0 5.757 -3.544 1.731 0.00 0.00 C+0 HETATM 29 C UNK 0 4.593 -4.389 1.563 0.00 0.00 C+0 HETATM 30 Cl UNK 0 4.801 -5.327 0.026 0.00 0.00 Cl+0 HETATM 31 C UNK 0 6.791 -1.589 2.921 0.00 0.00 C+0 HETATM 32 O UNK 0 8.093 -1.796 2.528 0.00 0.00 O+0 HETATM 33 C UNK 0 6.298 -0.462 1.914 0.00 0.00 C+0 HETATM 34 N UNK 0 4.974 -0.766 1.501 0.00 0.00 N+0 HETATM 35 C UNK 0 4.013 -0.199 0.627 0.00 0.00 C+0 HETATM 36 O UNK 0 3.764 -0.791 -0.487 0.00 0.00 O+0 HETATM 37 C UNK 0 3.234 1.047 0.838 0.00 0.00 C+0 HETATM 38 N UNK 0 1.863 0.902 0.515 0.00 0.00 N+0 HETATM 39 C UNK 0 0.897 -0.065 0.519 0.00 0.00 C+0 HETATM 40 O UNK 0 0.021 0.033 1.512 0.00 0.00 O+0 HETATM 41 C UNK 0 0.509 -1.248 -0.284 0.00 0.00 C+0 HETATM 42 N UNK 0 -0.508 -1.145 -1.319 0.00 0.00 N+0 HETATM 43 C UNK 0 -1.564 -0.411 -1.736 0.00 0.00 C+0 HETATM 44 O UNK 0 -1.278 0.769 -2.338 0.00 0.00 O+0 HETATM 45 C UNK 0 -3.082 -0.489 -1.756 0.00 0.00 C+0 HETATM 46 N UNK 0 -3.646 -1.746 -1.385 0.00 0.00 N+0 HETATM 47 C UNK 0 -4.648 -2.620 -1.777 0.00 0.00 C+0 HETATM 48 O UNK 0 -4.157 -3.742 -2.407 0.00 0.00 O+0 HETATM 49 C UNK 0 -3.673 0.715 -1.049 0.00 0.00 C+0 HETATM 50 C UNK 0 -2.749 1.303 -0.166 0.00 0.00 C+0 HETATM 51 C UNK 0 -3.024 2.348 0.685 0.00 0.00 C+0 HETATM 52 O UNK 0 -2.078 2.893 1.531 0.00 0.00 O+0 HETATM 53 C UNK 0 -4.325 2.809 0.626 0.00 0.00 C+0 HETATM 54 C UNK 0 -5.245 2.252 -0.224 0.00 0.00 C+0 HETATM 55 C UNK 0 -4.955 1.200 -1.091 0.00 0.00 C+0 HETATM 56 O UNK 0 -6.533 2.880 -0.074 0.00 0.00 O+0 HETATM 57 C UNK 0 -7.698 2.233 -0.605 0.00 0.00 C+0 HETATM 58 C UNK 0 -7.851 0.851 -0.656 0.00 0.00 C+0 HETATM 59 C UNK 0 -8.989 0.377 -1.253 0.00 0.00 C+0 HETATM 60 C UNK 0 -9.934 1.264 -1.748 0.00 0.00 C+0 HETATM 61 C UNK 0 -9.810 2.650 -1.692 0.00 0.00 C+0 HETATM 62 C UNK 0 -8.640 3.084 -1.097 0.00 0.00 C+0 HETATM 63 O UNK 0 -8.496 4.491 -1.036 0.00 0.00 O+0 HETATM 64 S UNK 0 -9.080 5.338 0.318 0.00 0.00 S+0 HETATM 65 O UNK 0 -9.985 4.523 1.171 0.00 0.00 O+0 HETATM 66 O UNK 0 -9.798 6.586 -0.162 0.00 0.00 O+0 HETATM 67 O UNK 0 -7.784 5.898 1.268 0.00 0.00 O+0 HETATM 68 C UNK 0 3.975 2.114 0.011 0.00 0.00 C+0 HETATM 69 C UNK 0 3.264 2.493 -1.120 0.00 0.00 C+0 HETATM 70 C UNK 0 3.825 3.300 -2.099 0.00 0.00 C+0 HETATM 71 Cl UNK 0 2.898 3.773 -3.515 0.00 0.00 Cl+0 HETATM 72 C UNK 0 5.145 3.717 -1.912 0.00 0.00 C+0 HETATM 73 O UNK 0 5.612 4.496 -2.954 0.00 0.00 O+0 HETATM 74 C UNK 0 5.842 3.329 -0.772 0.00 0.00 C+0 HETATM 75 C UNK 0 5.269 2.518 0.230 0.00 0.00 C+0 HETATM 76 C UNK 0 7.255 3.760 -0.877 0.00 0.00 C+0 HETATM 77 C UNK 0 7.556 5.108 -0.977 0.00 0.00 C+0 HETATM 78 O UNK 0 6.514 6.006 -0.993 0.00 0.00 O+0 HETATM 79 C UNK 0 8.854 5.546 -1.053 0.00 0.00 C+0 HETATM 80 C UNK 0 9.909 4.658 -1.032 0.00 0.00 C+0 HETATM 81 O UNK 0 11.220 5.114 -1.109 0.00 0.00 O+0 HETATM 82 C UNK 0 9.652 3.316 -0.935 0.00 0.00 C+0 HETATM 83 C UNK 0 8.362 2.874 -0.861 0.00 0.00 C+0 HETATM 84 C UNK 0 8.116 1.405 -0.897 0.00 0.00 C+0 HETATM 85 C UNK 0 9.162 0.824 -1.864 0.00 0.00 C+0 HETATM 86 O UNK 0 9.855 -0.149 -1.481 0.00 0.00 O+0 HETATM 87 O UNK 0 9.329 1.357 -3.105 0.00 0.00 O+0 HETATM 88 N UNK 0 8.115 0.701 0.323 0.00 0.00 N+0 HETATM 89 C UNK 0 7.372 -0.298 0.931 0.00 0.00 C+0 HETATM 90 O UNK 0 7.738 -1.526 0.508 0.00 0.00 O+0 HETATM 91 H UNK 0 -10.525 -2.009 -2.989 0.00 0.00 H+0 HETATM 92 H UNK 0 -11.312 -1.061 -1.804 0.00 0.00 H+0 HETATM 93 H UNK 0 -9.470 -1.693 -0.833 0.00 0.00 H+0 HETATM 94 H UNK 0 -6.172 -1.103 -3.015 0.00 0.00 H+0 HETATM 95 H UNK 0 -6.363 -3.800 -2.220 0.00 0.00 H+0 HETATM 96 H UNK 0 -7.450 -3.803 -0.449 0.00 0.00 H+0 HETATM 97 H UNK 0 -7.284 -2.059 -0.189 0.00 0.00 H+0 HETATM 98 H UNK 0 -5.327 -1.248 1.546 0.00 0.00 H+0 HETATM 99 H UNK 0 -3.635 -1.758 2.727 0.00 0.00 H+0 HETATM 100 H UNK 0 -5.386 -5.584 0.230 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.694 -1.896 1.238 0.00 0.00 H+0 HETATM 102 H UNK 0 2.425 -3.275 0.267 0.00 0.00 H+0 HETATM 103 H UNK 0 0.769 -6.213 3.584 0.00 0.00 H+0 HETATM 104 H UNK 0 3.039 -3.701 4.538 0.00 0.00 H+0 HETATM 105 H UNK 0 4.711 -2.441 4.837 0.00 0.00 H+0 HETATM 106 H UNK 0 6.431 -3.719 0.855 0.00 0.00 H+0 HETATM 107 H UNK 0 6.842 -1.052 3.878 0.00 0.00 H+0 HETATM 108 H UNK 0 8.781 -1.383 3.071 0.00 0.00 H+0 HETATM 109 H UNK 0 6.188 0.409 2.625 0.00 0.00 H+0 HETATM 110 H UNK 0 4.577 -1.656 1.962 0.00 0.00 H+0 HETATM 111 H UNK 0 3.179 1.375 1.926 0.00 0.00 H+0 HETATM 112 H UNK 0 1.476 1.942 0.245 0.00 0.00 H+0 HETATM 113 H UNK 0 1.438 -1.293 -0.943 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.276 -2.003 -2.034 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.326 -0.373 -2.865 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.064 -2.134 -0.537 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.726 0.930 -0.131 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.997 2.494 2.457 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.569 3.647 1.300 0.00 0.00 H+0 HETATM 120 H UNK 0 -5.718 0.816 -1.836 0.00 0.00 H+0 HETATM 121 H UNK 0 -7.120 0.160 -0.103 0.00 0.00 H+0 HETATM 122 H UNK 0 -10.862 0.897 -2.223 0.00 0.00 H+0 HETATM 123 H UNK 0 -10.562 3.287 -2.080 0.00 0.00 H+0 HETATM 124 H UNK 0 -7.221 5.122 1.508 0.00 0.00 H+0 HETATM 125 H UNK 0 2.228 2.150 -1.317 0.00 0.00 H+0 HETATM 126 H UNK 0 6.476 4.903 -3.080 0.00 0.00 H+0 HETATM 127 H UNK 0 5.834 2.287 1.190 0.00 0.00 H+0 HETATM 128 H UNK 0 6.647 6.984 -1.078 0.00 0.00 H+0 HETATM 129 H UNK 0 9.121 6.592 -1.133 0.00 0.00 H+0 HETATM 130 H UNK 0 11.421 6.096 -1.180 0.00 0.00 H+0 HETATM 131 H UNK 0 10.489 2.632 -0.919 0.00 0.00 H+0 HETATM 132 H UNK 0 7.200 1.331 -1.529 0.00 0.00 H+0 HETATM 133 H UNK 0 9.195 0.742 -3.917 0.00 0.00 H+0 HETATM 134 H UNK 0 8.990 1.003 0.930 0.00 0.00 H+0 CONECT 1 2 91 92 CONECT 2 1 3 59 93 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 94 CONECT 6 5 7 47 95 CONECT 7 6 8 96 97 CONECT 8 7 9 14 CONECT 9 8 10 98 CONECT 10 9 11 99 CONECT 11 10 12 15 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 8 100 CONECT 15 11 16 CONECT 16 15 17 21 CONECT 17 16 18 101 CONECT 18 17 19 41 CONECT 19 18 20 102 CONECT 20 19 21 23 CONECT 21 20 22 16 CONECT 22 21 103 CONECT 23 20 24 CONECT 24 23 25 29 CONECT 25 24 26 104 CONECT 26 25 27 105 CONECT 27 26 28 31 CONECT 28 27 29 106 CONECT 29 28 30 24 CONECT 30 29 CONECT 31 27 32 33 107 CONECT 32 31 108 CONECT 33 31 34 89 109 CONECT 34 33 35 110 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 68 111 CONECT 38 37 39 112 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 18 113 CONECT 42 41 43 114 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 49 115 CONECT 46 45 47 116 CONECT 47 46 48 6 CONECT 48 47 CONECT 49 45 50 55 CONECT 50 49 51 117 CONECT 51 50 52 53 CONECT 52 51 118 CONECT 53 51 54 119 CONECT 54 53 55 56 CONECT 55 54 49 120 CONECT 56 54 57 CONECT 57 56 58 62 CONECT 58 57 59 121 CONECT 59 58 60 2 CONECT 60 59 61 122 CONECT 61 60 62 123 CONECT 62 61 63 57 CONECT 63 62 64 CONECT 64 63 65 66 67 CONECT 65 64 CONECT 66 64 CONECT 67 64 124 CONECT 68 37 69 75 CONECT 69 68 70 125 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 73 74 CONECT 73 72 126 CONECT 74 72 75 76 CONECT 75 74 68 127 CONECT 76 74 77 83 CONECT 77 76 78 79 CONECT 78 77 128 CONECT 79 77 80 129 CONECT 80 79 81 82 CONECT 81 80 130 CONECT 82 80 83 131 CONECT 83 82 84 76 CONECT 84 83 85 88 132 CONECT 85 84 86 87 CONECT 86 85 CONECT 87 85 133 CONECT 88 84 89 134 CONECT 89 88 90 33 CONECT 90 89 CONECT 91 1 CONECT 92 1 CONECT 93 2 CONECT 94 5 CONECT 95 6 CONECT 96 7 CONECT 97 7 CONECT 98 9 CONECT 99 10 CONECT 100 14 CONECT 101 17 CONECT 102 19 CONECT 103 22 CONECT 104 25 CONECT 105 26 CONECT 106 28 CONECT 107 31 CONECT 108 32 CONECT 109 33 CONECT 110 34 CONECT 111 37 CONECT 112 38 CONECT 113 41 CONECT 114 42 CONECT 115 45 CONECT 116 46 CONECT 117 50 CONECT 118 52 CONECT 119 53 CONECT 120 55 CONECT 121 58 CONECT 122 60 CONECT 123 61 CONECT 124 67 CONECT 125 69 CONECT 126 73 CONECT 127 75 CONECT 128 78 CONECT 129 79 CONECT 130 81 CONECT 131 82 CONECT 132 84 CONECT 133 87 CONECT 134 88 MASTER 0 0 0 0 0 0 0 0 134 0 288 0 END SMILES for NP0021250 (A-47934)[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@@]4([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])[H])C5=C([H])C(OC6=C([H])C(O[H])=C([H])C4=C6[H])=C(O[S](=O)(=O)O[H])C([H])=C5[H])C([H])([H])C4=C([H])C([H])=C(OC5=C(O[H])C(OC6=C([H])C([H])=C(C([H])=C6Cl)[C@@]2([H])O[H])=C([H])C3=C5[H])C(Cl)=C4[H])C2=C([H])C(=C(O[H])C(Cl)=C2[H])C2=C(O[H])C([H])=C(O[H])C([H])=C12 INCHI for NP0021250 (A-47934)InChI=1S/C58H44Cl3N7O21S/c59-31-7-20-1-4-36(31)87-40-15-25-16-41(51(40)74)88-37-5-3-22(12-32(37)60)49(72)48-57(80)67-47(58(81)82)29-18-27(70)19-35(71)42(29)30-11-24(13-33(61)50(30)73)45(56(79)68-48)65-55(78)46(25)66-54(77)44-23-9-26(69)17-28(10-23)86-39-14-21(2-6-38(39)89-90(83,84)85)43(62)53(76)63-34(8-20)52(75)64-44/h1-7,9-19,34,43-49,69-74H,8,62H2,(H,63,76)(H,64,75)(H,65,78)(H,66,77)(H,67,80)(H,68,79)(H,81,82)(H,83,84,85)/t34-,43-,44+,45-,46-,47+,48+,49-/m1/s1 3D Structure for NP0021250 (A-47934) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C58H44Cl3N7O21S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1313.4300 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1311.13766 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-43,63,65-trichloro-2,31,44,47,49,64-hexahydroxy-21,35,38,54,56,59-hexaoxo-26-(sulfooxy)-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2^{3,6}.2^{14,17}.2^{19,34}.1^{8,12}.1^{23,27}.1^{29,33}.1^{41,45}.0^{10,37}.0^{46,51}]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29,31,33(60),41(57),42,44,46,48,50,62,65-henicosaene-52-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-43,63,65-trichloro-2,31,44,47,49,64-hexahydroxy-21,35,38,54,56,59-hexaoxo-26-(sulfooxy)-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2^{3,6}.2^{14,17}.2^{19,34}.1^{8,12}.1^{23,27}.1^{29,33}.1^{41,45}.0^{10,37}.0^{46,51}]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29,31,33(60),41(57),42,44,46,48,50,62,65-henicosaene-52-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | N[C@@H]1C2=CC(OC3=CC(O)=CC(=C3)[C@@H]3NC(=O)[C@@H](CC4=CC(Cl)=C(OC5=CC6=CC(OC7=C(Cl)C=C(C=C7)[C@@H](O)[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]6NC3=O)C3=CC(Cl)=C(O)C(=C3)C3=C(O)C=C(O)C=C3[C@H](NC7=O)C(O)=O)=C5O)C=C4)NC1=O)=C(OS(O)(=O)=O)C=C2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C58H44Cl3N7O21S/c59-31-7-20-1-4-36(31)87-40-15-25-16-41(51(40)74)88-37-5-3-22(12-32(37)60)49(72)48-57(80)67-47(58(81)82)29-18-27(70)19-35(71)42(29)30-11-24(13-33(61)50(30)73)45(56(79)68-48)65-55(78)46(25)66-54(77)44-23-9-26(69)17-28(10-23)86-39-14-21(2-6-38(39)89-90(83,84)85)43(62)53(76)63-34(8-20)52(75)64-44/h1-7,9-19,34,43-49,69-74H,8,62H2,(H,63,76)(H,64,75)(H,65,78)(H,66,77)(H,67,80)(H,68,79)(H,81,82)(H,83,84,85)/t34-,43-,44+,45-,46-,47+,48+,49-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HRGFAEUWEMDRRZ-QLRHZSCISA-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 | NPA014694 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00017818 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 30791112 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | C12016 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 16131155 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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