Showing NP-Card for Pneumocandin B2 (NP0005136)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:28:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:51:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0005136 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Pneumocandin B2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (10R,12S)-N-[(3S,6S,9S,11R,15S,18R,24S,25S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-5,8,11,17,23,25-hexahydroxy-3-[(1R)-1-hydroxy-2-(C-hydroxycarbonimidoyl)ethyl]-15-[(1R)-1-hydroxyethyl]-2,14-dioxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0⁹,¹³]Heptacosa-4,7,16,22-tetraen-18-yl]-10,12-dimethyltetradecanimidic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Pneumocandin B2 is found in Glarea lozoyensis. Based on a literature review very few articles have been published on (10R,12S)-N-[(3S,6S,9S,11R,15S,18R,24S,25S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-5,8,11,17,23,25-hexahydroxy-3-[(1R)-1-hydroxy-2-(C-hydroxycarbonimidoyl)ethyl]-15-[(1R)-1-hydroxyethyl]-2,14-dioxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0⁹,¹³]Heptacosa-4,7,16,22-tetraen-18-yl]-10,12-dimethyltetradecanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0005136 (Pneumocandin B2)
Mrv1652307012118003D
153156 0 0 0 0 999 V2000
15.2760 0.1341 2.5609 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0780 0.8193 1.9804 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4787 -0.1021 0.8580 C 0 0 2 0 0 0 0 0 0 0 0 0
14.6064 -0.2320 -0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2872 0.6291 0.3477 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4796 -0.0680 -0.7038 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2439 -0.3340 -1.9400 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2056 0.7483 -0.9081 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2589 0.1922 -1.9020 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0222 1.0283 -2.0711 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2747 1.1465 -0.7945 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8091 -0.2037 -0.2279 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9305 -0.8965 -1.2385 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3664 -2.1950 -0.8461 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4747 -2.2658 0.3380 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2829 -1.4373 0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2516 -0.5364 -0.6419 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1221 -1.5024 1.0766 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0059 -0.6003 0.8878 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2289 -0.2342 2.0635 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1435 -1.1733 3.2333 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7389 -2.3840 3.0071 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8495 -2.5148 3.9003 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1862 -2.1730 3.8032 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6270 -1.4200 4.7674 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2478 -2.4786 2.8290 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7117 -2.9432 1.4985 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7254 -3.6160 0.7849 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4625 -1.6429 0.7093 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6614 -0.5840 1.7999 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8991 -1.2275 2.3892 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1997 -0.7836 2.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4082 0.1472 3.3620 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4155 -1.2205 1.7052 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0868 -2.3763 2.3275 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4503 -3.6099 2.1429 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5558 -2.4222 2.1644 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1544 -2.5217 0.8486 C 0 0 0 0 0 0 0 0 0 0 0 0
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-11.4449 -2.3586 0.8266 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1601 -1.2983 0.3169 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0315 -0.3328 -0.6798 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7294 -0.4729 -1.7530 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1687 0.8866 -0.6993 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9615 1.9764 -1.4415 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9650 3.0326 -1.5522 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0202 2.6427 -0.6250 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3352 3.8602 -1.3438 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3227 1.9092 -0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9748 1.7441 -1.9125 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1896 1.1168 -2.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7723 0.6326 -0.8874 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0086 -0.0194 -0.9382 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1282 0.7947 0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9176 1.4214 0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9591 0.6221 -1.4894 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8072 1.3457 -1.6794 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5139 1.6118 -2.9266 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8045 1.8961 -0.7589 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3141 2.9225 0.2242 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0328 4.2443 -0.4501 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2723 5.0926 0.3379 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3586 3.8961 -1.7592 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7066 2.6189 -1.4244 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4012 2.1612 -1.6045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5120 3.0655 -1.4065 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1055 0.8401 -1.9770 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1026 0.5659 -3.4827 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3256 1.7168 -4.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6409 -0.5977 -3.7427 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.2173 -1.0838 -0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1063 -2.3454 -0.4007 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2160 0.5845 2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2149 -0.9606 2.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2845 0.2977 3.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2521 0.9831 2.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3808 1.7336 1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2166 -1.0722 1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7881 0.7413 -0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4944 -1.0965 -0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5386 -0.3975 0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6085 0.8979 1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6327 1.6425 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1553 -1.0902 -0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.5574 -0.2125 -2.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1442 0.2793 -2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4644 1.8007 -1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7179 0.7545 0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6561 0.0286 -2.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9505 -0.8231 -1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4336 0.5835 -2.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3527 2.0487 -2.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9096 1.6329 -0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3445 1.7534 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2831 0.0374 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6842 -0.8263 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6451 -1.1221 -2.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2055 -0.2094 -1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7665 -2.5819 -1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1490 -2.9921 -0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0354 -2.1196 1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1281 -3.3412 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0811 -2.2160 1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4518 0.3724 0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5517 0.7911 2.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8359 -0.0415 1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1831 -0.6222 4.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1652 -1.5407 3.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1167 -3.3374 3.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0881 -2.2875 1.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5511 -2.9750 4.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9547 -3.1804 3.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8823 -3.6263 1.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5677 -3.5155 -0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3005 -1.4828 -0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4878 -1.6087 0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8184 0.4114 1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8871 -0.6218 2.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1395 -0.3480 1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9660 -2.2662 3.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1038 -4.3050 2.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0069 -3.2278 2.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0246 -1.4805 2.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.7686 -2.1798 -1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9990 -2.3129 -0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0148 1.2212 0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2567 1.7164 -2.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2448 3.5337 -2.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7414 2.9342 0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2765 3.7145 -2.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4797 2.1405 -2.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6822 0.9955 -2.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8687 0.4932 -0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5689 0.4213 1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4164 1.5581 1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0025 -0.3201 -2.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3582 1.0717 -0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3099 2.7827 0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6366 2.9034 1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0031 4.7188 -0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4243 4.8691 1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0696 3.8210 -2.5824 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6048 4.6849 -1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2301 0.7992 -1.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1807 0.3437 -3.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0933 1.3206 -5.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4886 2.1361 -4.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8383 2.5185 -3.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4769 -0.3447 -4.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3839 -0.5863 -1.5350 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
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
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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
52 54 1 0 0 0 0
54 55 2 0 0 0 0
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57 58 2 0 0 0 0
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60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
67 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
72 19 1 0 0 0 0
31 26 1 0 0 0 0
55 49 1 0 0 0 0
64 59 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
2 77 1 0 0 0 0
2 78 1 0 0 0 0
3 79 1 1 0 0 0
4 80 1 0 0 0 0
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5 83 1 0 0 0 0
5 84 1 0 0 0 0
6 85 1 1 0 0 0
7 86 1 0 0 0 0
7 87 1 0 0 0 0
7 88 1 0 0 0 0
8 89 1 0 0 0 0
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9 91 1 0 0 0 0
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10 93 1 0 0 0 0
10 94 1 0 0 0 0
11 95 1 0 0 0 0
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12 97 1 0 0 0 0
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15103 1 0 0 0 0
15104 1 0 0 0 0
18105 1 0 0 0 0
19106 1 6 0 0 0
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71153 1 0 0 0 0
M END
3D MOL for NP0005136 (Pneumocandin B2)
RDKit 3D
153156 0 0 0 0 0 0 0 0999 V2000
15.2760 0.1341 2.5609 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0780 0.8193 1.9804 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4787 -0.1021 0.8580 C 0 0 2 0 0 0 0 0 0 0 0 0
14.6064 -0.2320 -0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2872 0.6291 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4796 -0.0680 -0.7038 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2439 -0.3340 -1.9400 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2056 0.7483 -0.9081 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2589 0.1922 -1.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0222 1.0283 -2.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2747 1.1465 -0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8091 -0.2037 -0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9305 -0.8965 -1.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3664 -2.1950 -0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4747 -2.2658 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2829 -1.4373 0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2516 -0.5364 -0.6419 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1221 -1.5024 1.0766 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0059 -0.6003 0.8878 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2289 -0.2342 2.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1435 -1.1733 3.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7389 -2.3840 3.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8495 -2.5148 3.9003 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1862 -2.1730 3.8032 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6270 -1.4200 4.7674 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2478 -2.4786 2.8290 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7117 -2.9432 1.4985 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7254 -3.6160 0.7849 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4625 -1.6429 0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6614 -0.5840 1.7999 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8991 -1.2275 2.3892 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1997 -0.7836 2.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4082 0.1472 3.3620 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4155 -1.2205 1.7052 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0868 -2.3763 2.3275 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4503 -3.6099 2.1429 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5558 -2.4222 2.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1544 -2.5217 0.8486 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5903 -2.7662 -0.4071 N 0 0 0 0 0 0 0 0 0 0 0 0
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-7.1601 -1.2983 0.3169 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0315 -0.3328 -0.6798 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7294 -0.4729 -1.7530 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1687 0.8866 -0.6993 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9615 1.9764 -1.4415 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9650 3.0326 -1.5522 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0202 2.6427 -0.6250 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3352 3.8602 -1.3438 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3227 1.9092 -0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9748 1.7441 -1.9125 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1896 1.1168 -2.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7723 0.6326 -0.8874 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0086 -0.0194 -0.9382 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1282 0.7947 0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9176 1.4214 0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9591 0.6221 -1.4894 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8072 1.3457 -1.6794 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5139 1.6118 -2.9266 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8045 1.8961 -0.7589 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3141 2.9225 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0328 4.2443 -0.4501 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2723 5.0926 0.3379 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4012 2.1612 -1.6045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5120 3.0655 -1.4065 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1055 0.8401 -1.9770 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.3256 1.7168 -4.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1063 -2.3454 -0.4007 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2160 0.5845 2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2149 -0.9606 2.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2845 0.2977 3.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2521 0.9831 2.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3808 1.7336 1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2166 -1.0722 1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7881 0.7413 -0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
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15.5386 -0.3975 0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6085 0.8979 1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6327 1.6425 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1553 -1.0902 -0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5623 -1.4166 -1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5574 -0.2125 -2.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1442 0.2793 -2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4644 1.8007 -1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7179 0.7545 0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6561 0.0286 -2.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9505 -0.8231 -1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4336 0.5835 -2.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3527 2.0487 -2.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9096 1.6329 -0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3445 1.7534 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2831 0.0374 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6842 -0.8263 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6451 -1.1221 -2.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2055 -0.2094 -1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7665 -2.5819 -1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1490 -2.9921 -0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0354 -2.1196 1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1281 -3.3412 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0811 -2.2160 1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4518 0.3724 0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5517 0.7911 2.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1652 -1.5407 3.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1167 -3.3374 3.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0881 -2.2875 1.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5511 -2.9750 4.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9547 -3.1804 3.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8823 -3.6263 1.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5677 -3.5155 -0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3005 -1.4828 -0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4878 -1.6087 0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8184 0.4114 1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3582 1.0717 -0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4769 -0.3447 -4.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3839 -0.5863 -1.5350 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
3 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 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
27 29 1 0
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31 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
35 36 1 0
35 37 1 0
37 38 1 0
38 39 1 0
38 40 2 0
34 41 1 0
41 42 1 0
42 43 2 0
42 44 1 0
44 45 1 0
45 46 1 0
45 47 1 0
47 48 1 0
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49 50 2 0
50 51 1 0
51 52 2 0
52 53 1 0
52 54 1 0
54 55 2 0
44 56 1 0
56 57 1 0
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60 61 1 0
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61 63 1 0
63 64 1 0
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65 66 2 0
65 67 1 0
67 68 1 0
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72 73 2 0
72 19 1 0
31 26 1 0
55 49 1 0
64 59 1 0
1 74 1 0
1 75 1 0
1 76 1 0
2 77 1 0
2 78 1 0
3 79 1 1
4 80 1 0
4 81 1 0
4 82 1 0
5 83 1 0
5 84 1 0
6 85 1 1
7 86 1 0
7 87 1 0
7 88 1 0
8 89 1 0
8 90 1 0
9 91 1 0
9 92 1 0
10 93 1 0
10 94 1 0
11 95 1 0
11 96 1 0
12 97 1 0
12 98 1 0
13 99 1 0
13100 1 0
14101 1 0
14102 1 0
15103 1 0
15104 1 0
18105 1 0
19106 1 6
20107 1 0
20108 1 0
21109 1 0
21110 1 0
22111 1 0
22112 1 0
23113 1 0
26114 1 1
27115 1 1
28116 1 0
29117 1 0
29118 1 0
30119 1 0
30120 1 0
34121 1 6
35122 1 1
36123 1 0
37124 1 0
37125 1 0
39126 1 0
39127 1 0
41128 1 0
44129 1 1
45130 1 6
46131 1 0
47132 1 1
48133 1 0
50134 1 0
51135 1 0
53136 1 0
54137 1 0
55138 1 0
56139 1 0
59140 1 1
60141 1 0
60142 1 0
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62144 1 0
63145 1 0
63146 1 0
67147 1 6
68148 1 1
69149 1 0
69150 1 0
69151 1 0
70152 1 0
71153 1 0
M END
3D SDF for NP0005136 (Pneumocandin B2)
Mrv1652307012118003D
153156 0 0 0 0 999 V2000
15.2760 0.1341 2.5609 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0780 0.8193 1.9804 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4787 -0.1021 0.8580 C 0 0 2 0 0 0 0 0 0 0 0 0
14.6064 -0.2320 -0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2872 0.6291 0.3477 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4796 -0.0680 -0.7038 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2439 -0.3340 -1.9400 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2056 0.7483 -0.9081 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2589 0.1922 -1.9020 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0222 1.0283 -2.0711 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2747 1.1465 -0.7945 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8091 -0.2037 -0.2279 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9305 -0.8965 -1.2385 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3664 -2.1950 -0.8461 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4747 -2.2658 0.3380 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2829 -1.4373 0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2516 -0.5364 -0.6419 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1221 -1.5024 1.0766 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0059 -0.6003 0.8878 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2289 -0.2342 2.0635 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1435 -1.1733 3.2333 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7389 -2.3840 3.0071 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8495 -2.5148 3.9003 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1862 -2.1730 3.8032 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6270 -1.4200 4.7674 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2478 -2.4786 2.8290 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7117 -2.9432 1.4985 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7254 -3.6160 0.7849 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4625 -1.6429 0.7093 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6614 -0.5840 1.7999 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8991 -1.2275 2.3892 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1997 -0.7836 2.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4082 0.1472 3.3620 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4155 -1.2205 1.7052 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0868 -2.3763 2.3275 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4503 -3.6099 2.1429 O 0 0 0 0 0 0 0 0 0 0 0 0
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-10.1544 -2.5217 0.8486 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.0315 -0.3328 -0.6798 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7294 -0.4729 -1.7530 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1687 0.8866 -0.6993 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9615 1.9764 -1.4415 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9650 3.0326 -1.5522 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0202 2.6427 -0.6250 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3352 3.8602 -1.3438 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3227 1.9092 -0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9748 1.7441 -1.9125 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1896 1.1168 -2.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7723 0.6326 -0.8874 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0086 -0.0194 -0.9382 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1282 0.7947 0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9176 1.4214 0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9591 0.6221 -1.4894 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8072 1.3457 -1.6794 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5139 1.6118 -2.9266 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8045 1.8961 -0.7589 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3141 2.9225 0.2242 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0328 4.2443 -0.4501 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2723 5.0926 0.3379 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3586 3.8961 -1.7592 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7066 2.6189 -1.4244 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4012 2.1612 -1.6045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5120 3.0655 -1.4065 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1055 0.8401 -1.9770 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1026 0.5659 -3.4827 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3256 1.7168 -4.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6409 -0.5977 -3.7427 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3869 -0.2870 -1.2717 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2173 -1.0838 -0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1063 -2.3454 -0.4007 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2160 0.5845 2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2149 -0.9606 2.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2845 0.2977 3.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2521 0.9831 2.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3808 1.7336 1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2166 -1.0722 1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7881 0.7413 -0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4944 -1.0965 -0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5386 -0.3975 0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6085 0.8979 1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6327 1.6425 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1553 -1.0902 -0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5623 -1.4166 -1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5574 -0.2125 -2.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1442 0.2793 -2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4644 1.8007 -1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7179 0.7545 0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6561 0.0286 -2.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9505 -0.8231 -1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4336 0.5835 -2.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3527 2.0487 -2.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9096 1.6329 -0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3445 1.7534 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2831 0.0374 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6842 -0.8263 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6451 -1.1221 -2.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2055 -0.2094 -1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7665 -2.5819 -1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1490 -2.9921 -0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0354 -2.1196 1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1281 -3.3412 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0811 -2.2160 1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4518 0.3724 0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5517 0.7911 2.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8359 -0.0415 1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1831 -0.6222 4.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1652 -1.5407 3.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.0148 1.2212 0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2567 1.7164 -2.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0696 3.8210 -2.5824 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6048 4.6849 -1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2301 0.7992 -1.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1807 0.3437 -3.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0933 1.3206 -5.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4886 2.1361 -4.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8383 2.5185 -3.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4769 -0.3447 -4.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3839 -0.5863 -1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
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12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
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19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 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
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26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
29 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
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 2 0 0 0 0
34 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
47 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
52 54 1 0 0 0 0
54 55 2 0 0 0 0
44 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
67 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
72 19 1 0 0 0 0
31 26 1 0 0 0 0
55 49 1 0 0 0 0
64 59 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
2 77 1 0 0 0 0
2 78 1 0 0 0 0
3 79 1 1 0 0 0
4 80 1 0 0 0 0
4 81 1 0 0 0 0
4 82 1 0 0 0 0
5 83 1 0 0 0 0
5 84 1 0 0 0 0
6 85 1 1 0 0 0
7 86 1 0 0 0 0
7 87 1 0 0 0 0
7 88 1 0 0 0 0
8 89 1 0 0 0 0
8 90 1 0 0 0 0
9 91 1 0 0 0 0
9 92 1 0 0 0 0
10 93 1 0 0 0 0
10 94 1 0 0 0 0
11 95 1 0 0 0 0
11 96 1 0 0 0 0
12 97 1 0 0 0 0
12 98 1 0 0 0 0
13 99 1 0 0 0 0
13100 1 0 0 0 0
14101 1 0 0 0 0
14102 1 0 0 0 0
15103 1 0 0 0 0
15104 1 0 0 0 0
18105 1 0 0 0 0
19106 1 6 0 0 0
20107 1 0 0 0 0
20108 1 0 0 0 0
21109 1 0 0 0 0
21110 1 0 0 0 0
22111 1 0 0 0 0
22112 1 0 0 0 0
23113 1 0 0 0 0
26114 1 1 0 0 0
27115 1 1 0 0 0
28116 1 0 0 0 0
29117 1 0 0 0 0
29118 1 0 0 0 0
30119 1 0 0 0 0
30120 1 0 0 0 0
34121 1 6 0 0 0
35122 1 1 0 0 0
36123 1 0 0 0 0
37124 1 0 0 0 0
37125 1 0 0 0 0
39126 1 0 0 0 0
39127 1 0 0 0 0
41128 1 0 0 0 0
44129 1 1 0 0 0
45130 1 6 0 0 0
46131 1 0 0 0 0
47132 1 1 0 0 0
48133 1 0 0 0 0
50134 1 0 0 0 0
51135 1 0 0 0 0
53136 1 0 0 0 0
54137 1 0 0 0 0
55138 1 0 0 0 0
56139 1 0 0 0 0
59140 1 1 0 0 0
60141 1 0 0 0 0
60142 1 0 0 0 0
61143 1 6 0 0 0
62144 1 0 0 0 0
63145 1 0 0 0 0
63146 1 0 0 0 0
67147 1 6 0 0 0
68148 1 1 0 0 0
69149 1 0 0 0 0
69150 1 0 0 0 0
69151 1 0 0 0 0
70152 1 0 0 0 0
71153 1 0 0 0 0
M END
> <DATABASE_ID>
NP0005136
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)[C@@]3([H])N(C(=O)[C@@]([H])(N([H])C1=O)[C@]([H])(O[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])[C@]3([H])O[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C2([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C50H80N8O15/c1-5-27(2)23-28(3)13-10-8-6-7-9-11-15-38(65)53-33-14-12-21-52-48(71)42-35(62)20-22-57(42)50(73)40(36(63)25-37(51)64)55-47(70)41(44(67)43(66)30-16-18-31(60)19-17-30)56-46(69)34-24-32(61)26-58(34)49(72)39(29(4)59)54-45(33)68/h16-19,27-29,32-36,39-44,59-63,66-67H,5-15,20-26H2,1-4H3,(H2,51,64)(H,52,71)(H,53,65)(H,54,68)(H,55,70)(H,56,69)/t27-,28+,29+,32+,33+,34-,35-,36+,39-,40-,41-,42-,43-,44-/m0/s1
> <INCHI_KEY>
CAUDURDUCQQHDE-GHMALVTLSA-N
> <FORMULA>
C50H80N8O15
> <MOLECULAR_WEIGHT>
1033.231
> <EXACT_MASS>
1032.574313908
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
153
> <JCHEM_AVERAGE_POLARIZABILITY>
109.68441825131077
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(10R,12S)-N-[(3S,6S,9S,11R,15S,18R,24S,25S)-3-[(1R)-2-carbamoyl-1-hydroxyethyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-18-yl]-10,12-dimethyltetradecanamide
> <ALOGPS_LOGP>
1.36
> <JCHEM_LOGP>
-2.467965900999998
> <ALOGPS_LOGS>
-4.00
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.287295575896254
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.462513089761117
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1775332981471136
> <JCHEM_POLAR_SURFACE_AREA>
370.81999999999994
> <JCHEM_REFRACTIVITY>
261.84100000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.04e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(10R,12S)-N-[(3S,6S,9S,11R,15S,18R,24S,25S)-3-[(1R)-2-carbamoyl-1-hydroxyethyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-18-yl]-10,12-dimethyltetradecanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0005136 (Pneumocandin B2)
RDKit 3D
153156 0 0 0 0 0 0 0 0999 V2000
15.2760 0.1341 2.5609 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0780 0.8193 1.9804 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4787 -0.1021 0.8580 C 0 0 2 0 0 0 0 0 0 0 0 0
14.6064 -0.2320 -0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2872 0.6291 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4796 -0.0680 -0.7038 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2439 -0.3340 -1.9400 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2056 0.7483 -0.9081 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2589 0.1922 -1.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0222 1.0283 -2.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2747 1.1465 -0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8091 -0.2037 -0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9305 -0.8965 -1.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3664 -2.1950 -0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4747 -2.2658 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2829 -1.4373 0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2516 -0.5364 -0.6419 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1221 -1.5024 1.0766 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0059 -0.6003 0.8878 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2289 -0.2342 2.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1435 -1.1733 3.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7389 -2.3840 3.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8495 -2.5148 3.9003 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1862 -2.1730 3.8032 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6270 -1.4200 4.7674 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2478 -2.4786 2.8290 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7117 -2.9432 1.4985 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7254 -3.6160 0.7849 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4625 -1.6429 0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6614 -0.5840 1.7999 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8991 -1.2275 2.3892 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1997 -0.7836 2.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4082 0.1472 3.3620 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4155 -1.2205 1.7052 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0868 -2.3763 2.3275 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4503 -3.6099 2.1429 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5558 -2.4222 2.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1544 -2.5217 0.8486 C 0 0 0 0 0 0 0 0 0 0 0 0
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-11.4449 -2.3586 0.8266 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1601 -1.2983 0.3169 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0315 -0.3328 -0.6798 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7294 -0.4729 -1.7530 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1687 0.8866 -0.6993 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9615 1.9764 -1.4415 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9650 3.0326 -1.5522 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0202 2.6427 -0.6250 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3352 3.8602 -1.3438 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3227 1.9092 -0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9748 1.7441 -1.9125 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1896 1.1168 -2.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7723 0.6326 -0.8874 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0086 -0.0194 -0.9382 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1282 0.7947 0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9176 1.4214 0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9591 0.6221 -1.4894 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8072 1.3457 -1.6794 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5139 1.6118 -2.9266 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8045 1.8961 -0.7589 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3141 2.9225 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0328 4.2443 -0.4501 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2723 5.0926 0.3379 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3586 3.8961 -1.7592 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7066 2.6189 -1.4244 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4012 2.1612 -1.6045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5120 3.0655 -1.4065 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1055 0.8401 -1.9770 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1026 0.5659 -3.4827 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3256 1.7168 -4.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6409 -0.5977 -3.7427 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3869 -0.2870 -1.2717 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2173 -1.0838 -0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1063 -2.3454 -0.4007 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2160 0.5845 2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2149 -0.9606 2.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2845 0.2977 3.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2521 0.9831 2.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3808 1.7336 1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2166 -1.0722 1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7881 0.7413 -0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4944 -1.0965 -0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5386 -0.3975 0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6085 0.8979 1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6327 1.6425 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1553 -1.0902 -0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5623 -1.4166 -1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5574 -0.2125 -2.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1442 0.2793 -2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4644 1.8007 -1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7179 0.7545 0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6561 0.0286 -2.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9505 -0.8231 -1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4336 0.5835 -2.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3527 2.0487 -2.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9096 1.6329 -0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3445 1.7534 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2831 0.0374 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6842 -0.8263 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6451 -1.1221 -2.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2055 -0.2094 -1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7665 -2.5819 -1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1490 -2.9921 -0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0354 -2.1196 1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1281 -3.3412 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0811 -2.2160 1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4518 0.3724 0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5517 0.7911 2.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8359 -0.0415 1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1831 -0.6222 4.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1652 -1.5407 3.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1167 -3.3374 3.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0881 -2.2875 1.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5511 -2.9750 4.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9547 -3.1804 3.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5677 -3.5155 -0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8184 0.4114 1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.1395 -0.3480 1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.1038 -4.3050 2.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0069 -3.2278 2.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0246 -1.4805 2.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9408 -3.5846 -0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.0148 1.2212 0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2567 1.7164 -2.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.4797 2.1405 -2.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
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-13.8687 0.4932 -0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5689 0.4213 1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4164 1.5581 1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0025 -0.3201 -2.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3099 2.7827 0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2301 0.7992 -1.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0933 1.3206 -5.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8383 2.5185 -3.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4769 -0.3447 -4.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3839 -0.5863 -1.5350 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
3 5 1 0
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9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
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16 18 1 0
18 19 1 0
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64 59 1 0
1 74 1 0
1 75 1 0
1 76 1 0
2 77 1 0
2 78 1 0
3 79 1 1
4 80 1 0
4 81 1 0
4 82 1 0
5 83 1 0
5 84 1 0
6 85 1 1
7 86 1 0
7 87 1 0
7 88 1 0
8 89 1 0
8 90 1 0
9 91 1 0
9 92 1 0
10 93 1 0
10 94 1 0
11 95 1 0
11 96 1 0
12 97 1 0
12 98 1 0
13 99 1 0
13100 1 0
14101 1 0
14102 1 0
15103 1 0
15104 1 0
18105 1 0
19106 1 6
20107 1 0
20108 1 0
21109 1 0
21110 1 0
22111 1 0
22112 1 0
23113 1 0
26114 1 1
27115 1 1
28116 1 0
29117 1 0
29118 1 0
30119 1 0
30120 1 0
34121 1 6
35122 1 1
36123 1 0
37124 1 0
37125 1 0
39126 1 0
39127 1 0
41128 1 0
44129 1 1
45130 1 6
46131 1 0
47132 1 1
48133 1 0
50134 1 0
51135 1 0
53136 1 0
54137 1 0
55138 1 0
56139 1 0
59140 1 1
60141 1 0
60142 1 0
61143 1 6
62144 1 0
63145 1 0
63146 1 0
67147 1 6
68148 1 1
69149 1 0
69150 1 0
69151 1 0
70152 1 0
71153 1 0
M END
PDB for NP0005136 (Pneumocandin B2)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 15.276 0.134 2.561 0.00 0.00 C+0 HETATM 2 C UNK 0 14.078 0.819 1.980 0.00 0.00 C+0 HETATM 3 C UNK 0 13.479 -0.102 0.858 0.00 0.00 C+0 HETATM 4 C UNK 0 14.606 -0.232 -0.123 0.00 0.00 C+0 HETATM 5 C UNK 0 12.287 0.629 0.348 0.00 0.00 C+0 HETATM 6 C UNK 0 11.480 -0.068 -0.704 0.00 0.00 C+0 HETATM 7 C UNK 0 12.244 -0.334 -1.940 0.00 0.00 C+0 HETATM 8 C UNK 0 10.206 0.748 -0.908 0.00 0.00 C+0 HETATM 9 C UNK 0 9.259 0.192 -1.902 0.00 0.00 C+0 HETATM 10 C UNK 0 8.022 1.028 -2.071 0.00 0.00 C+0 HETATM 11 C UNK 0 7.275 1.147 -0.795 0.00 0.00 C+0 HETATM 12 C UNK 0 6.809 -0.204 -0.228 0.00 0.00 C+0 HETATM 13 C UNK 0 5.931 -0.897 -1.238 0.00 0.00 C+0 HETATM 14 C UNK 0 5.366 -2.195 -0.846 0.00 0.00 C+0 HETATM 15 C UNK 0 4.475 -2.266 0.338 0.00 0.00 C+0 HETATM 16 C UNK 0 3.283 -1.437 0.263 0.00 0.00 C+0 HETATM 17 O UNK 0 3.252 -0.536 -0.642 0.00 0.00 O+0 HETATM 18 N UNK 0 2.122 -1.502 1.077 0.00 0.00 N+0 HETATM 19 C UNK 0 1.006 -0.600 0.888 0.00 0.00 C+0 HETATM 20 C UNK 0 0.229 -0.234 2.063 0.00 0.00 C+0 HETATM 21 C UNK 0 0.144 -1.173 3.233 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.739 -2.384 3.007 0.00 0.00 C+0 HETATM 23 N UNK 0 -1.849 -2.515 3.900 0.00 0.00 N+0 HETATM 24 C UNK 0 -3.186 -2.173 3.803 0.00 0.00 C+0 HETATM 25 O UNK 0 -3.627 -1.420 4.767 0.00 0.00 O+0 HETATM 26 C UNK 0 -4.248 -2.479 2.829 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.712 -2.943 1.498 0.00 0.00 C+0 HETATM 28 O UNK 0 -4.725 -3.616 0.785 0.00 0.00 O+0 HETATM 29 C UNK 0 -3.462 -1.643 0.709 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.661 -0.584 1.800 0.00 0.00 C+0 HETATM 31 N UNK 0 -4.899 -1.228 2.389 0.00 0.00 N+0 HETATM 32 C UNK 0 -6.200 -0.784 2.482 0.00 0.00 C+0 HETATM 33 O UNK 0 -6.408 0.147 3.362 0.00 0.00 O+0 HETATM 34 C UNK 0 -7.415 -1.220 1.705 0.00 0.00 C+0 HETATM 35 C UNK 0 -8.087 -2.376 2.328 0.00 0.00 C+0 HETATM 36 O UNK 0 -7.450 -3.610 2.143 0.00 0.00 O+0 HETATM 37 C UNK 0 -9.556 -2.422 2.164 0.00 0.00 C+0 HETATM 38 C UNK 0 -10.154 -2.522 0.849 0.00 0.00 C+0 HETATM 39 N UNK 0 -9.590 -2.766 -0.407 0.00 0.00 N+0 HETATM 40 O UNK 0 -11.445 -2.359 0.827 0.00 0.00 O+0 HETATM 41 N UNK 0 -7.160 -1.298 0.317 0.00 0.00 N+0 HETATM 42 C UNK 0 -7.032 -0.333 -0.680 0.00 0.00 C+0 HETATM 43 O UNK 0 -7.729 -0.473 -1.753 0.00 0.00 O+0 HETATM 44 C UNK 0 -6.169 0.887 -0.699 0.00 0.00 C+0 HETATM 45 C UNK 0 -6.962 1.976 -1.442 0.00 0.00 C+0 HETATM 46 O UNK 0 -5.965 3.033 -1.552 0.00 0.00 O+0 HETATM 47 C UNK 0 -8.020 2.643 -0.625 0.00 0.00 C+0 HETATM 48 O UNK 0 -8.335 3.860 -1.344 0.00 0.00 O+0 HETATM 49 C UNK 0 -9.323 1.909 -0.695 0.00 0.00 C+0 HETATM 50 C UNK 0 -9.975 1.744 -1.913 0.00 0.00 C+0 HETATM 51 C UNK 0 -11.190 1.117 -2.045 0.00 0.00 C+0 HETATM 52 C UNK 0 -11.772 0.633 -0.887 0.00 0.00 C+0 HETATM 53 O UNK 0 -13.009 -0.019 -0.938 0.00 0.00 O+0 HETATM 54 C UNK 0 -11.128 0.795 0.321 0.00 0.00 C+0 HETATM 55 C UNK 0 -9.918 1.421 0.445 0.00 0.00 C+0 HETATM 56 N UNK 0 -4.959 0.622 -1.489 0.00 0.00 N+0 HETATM 57 C UNK 0 -3.807 1.346 -1.679 0.00 0.00 C+0 HETATM 58 O UNK 0 -3.514 1.612 -2.927 0.00 0.00 O+0 HETATM 59 C UNK 0 -2.805 1.896 -0.759 0.00 0.00 C+0 HETATM 60 C UNK 0 -3.314 2.922 0.224 0.00 0.00 C+0 HETATM 61 C UNK 0 -3.033 4.244 -0.450 0.00 0.00 C+0 HETATM 62 O UNK 0 -2.272 5.093 0.338 0.00 0.00 O+0 HETATM 63 C UNK 0 -2.359 3.896 -1.759 0.00 0.00 C+0 HETATM 64 N UNK 0 -1.707 2.619 -1.424 0.00 0.00 N+0 HETATM 65 C UNK 0 -0.401 2.161 -1.605 0.00 0.00 C+0 HETATM 66 O UNK 0 0.512 3.066 -1.407 0.00 0.00 O+0 HETATM 67 C UNK 0 0.106 0.840 -1.977 0.00 0.00 C+0 HETATM 68 C UNK 0 -0.103 0.566 -3.483 0.00 0.00 C+0 HETATM 69 C UNK 0 0.326 1.717 -4.329 0.00 0.00 C+0 HETATM 70 O UNK 0 0.641 -0.598 -3.743 0.00 0.00 O+0 HETATM 71 N UNK 0 -0.387 -0.287 -1.272 0.00 0.00 N+0 HETATM 72 C UNK 0 0.217 -1.084 -0.298 0.00 0.00 C+0 HETATM 73 O UNK 0 0.106 -2.345 -0.401 0.00 0.00 O+0 HETATM 74 H UNK 0 16.216 0.585 2.161 0.00 0.00 H+0 HETATM 75 H UNK 0 15.215 -0.961 2.440 0.00 0.00 H+0 HETATM 76 H UNK 0 15.284 0.298 3.674 0.00 0.00 H+0 HETATM 77 H UNK 0 13.252 0.983 2.693 0.00 0.00 H+0 HETATM 78 H UNK 0 14.381 1.734 1.443 0.00 0.00 H+0 HETATM 79 H UNK 0 13.217 -1.072 1.297 0.00 0.00 H+0 HETATM 80 H UNK 0 14.788 0.741 -0.593 0.00 0.00 H+0 HETATM 81 H UNK 0 14.494 -1.097 -0.773 0.00 0.00 H+0 HETATM 82 H UNK 0 15.539 -0.398 0.525 0.00 0.00 H+0 HETATM 83 H UNK 0 11.608 0.898 1.223 0.00 0.00 H+0 HETATM 84 H UNK 0 12.633 1.643 -0.032 0.00 0.00 H+0 HETATM 85 H UNK 0 11.155 -1.090 -0.300 0.00 0.00 H+0 HETATM 86 H UNK 0 12.562 -1.417 -1.952 0.00 0.00 H+0 HETATM 87 H UNK 0 11.557 -0.213 -2.845 0.00 0.00 H+0 HETATM 88 H UNK 0 13.144 0.279 -2.101 0.00 0.00 H+0 HETATM 89 H UNK 0 10.464 1.801 -1.126 0.00 0.00 H+0 HETATM 90 H UNK 0 9.718 0.755 0.107 0.00 0.00 H+0 HETATM 91 H UNK 0 9.656 0.029 -2.919 0.00 0.00 H+0 HETATM 92 H UNK 0 8.950 -0.823 -1.546 0.00 0.00 H+0 HETATM 93 H UNK 0 7.434 0.584 -2.900 0.00 0.00 H+0 HETATM 94 H UNK 0 8.353 2.049 -2.357 0.00 0.00 H+0 HETATM 95 H UNK 0 7.910 1.633 -0.037 0.00 0.00 H+0 HETATM 96 H UNK 0 6.345 1.753 -0.897 0.00 0.00 H+0 HETATM 97 H UNK 0 6.283 0.037 0.716 0.00 0.00 H+0 HETATM 98 H UNK 0 7.684 -0.826 0.033 0.00 0.00 H+0 HETATM 99 H UNK 0 6.645 -1.122 -2.107 0.00 0.00 H+0 HETATM 100 H UNK 0 5.205 -0.209 -1.714 0.00 0.00 H+0 HETATM 101 H UNK 0 4.766 -2.582 -1.722 0.00 0.00 H+0 HETATM 102 H UNK 0 6.149 -2.992 -0.702 0.00 0.00 H+0 HETATM 103 H UNK 0 5.035 -2.120 1.308 0.00 0.00 H+0 HETATM 104 H UNK 0 4.128 -3.341 0.401 0.00 0.00 H+0 HETATM 105 H UNK 0 2.081 -2.216 1.813 0.00 0.00 H+0 HETATM 106 H UNK 0 1.452 0.372 0.438 0.00 0.00 H+0 HETATM 107 H UNK 0 0.552 0.791 2.412 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.836 -0.042 1.707 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.183 -0.622 4.157 0.00 0.00 H+0 HETATM 110 H UNK 0 1.165 -1.541 3.453 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.117 -3.337 3.131 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.088 -2.288 1.993 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.551 -2.975 4.850 0.00 0.00 H+0 HETATM 114 H UNK 0 -4.955 -3.180 3.211 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.882 -3.626 1.516 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.568 -3.515 -0.200 0.00 0.00 H+0 HETATM 117 H UNK 0 -4.301 -1.483 -0.004 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.488 -1.609 0.257 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.818 0.411 1.476 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.887 -0.622 2.578 0.00 0.00 H+0 HETATM 121 H UNK 0 -8.139 -0.348 1.836 0.00 0.00 H+0 HETATM 122 H UNK 0 -7.966 -2.266 3.494 0.00 0.00 H+0 HETATM 123 H UNK 0 -8.104 -4.305 2.422 0.00 0.00 H+0 HETATM 124 H UNK 0 -10.007 -3.228 2.856 0.00 0.00 H+0 HETATM 125 H UNK 0 -10.025 -1.480 2.650 0.00 0.00 H+0 HETATM 126 H UNK 0 -8.941 -3.585 -0.564 0.00 0.00 H+0 HETATM 127 H UNK 0 -9.769 -2.180 -1.255 0.00 0.00 H+0 HETATM 128 H UNK 0 -6.999 -2.313 -0.053 0.00 0.00 H+0 HETATM 129 H UNK 0 -6.015 1.221 0.302 0.00 0.00 H+0 HETATM 130 H UNK 0 -7.257 1.716 -2.434 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.245 3.534 -2.356 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.741 2.934 0.378 0.00 0.00 H+0 HETATM 133 H UNK 0 -8.277 3.715 -2.302 0.00 0.00 H+0 HETATM 134 H UNK 0 -9.480 2.140 -2.784 0.00 0.00 H+0 HETATM 135 H UNK 0 -11.682 0.996 -2.984 0.00 0.00 H+0 HETATM 136 H UNK 0 -13.869 0.493 -0.846 0.00 0.00 H+0 HETATM 137 H UNK 0 -11.569 0.421 1.244 0.00 0.00 H+0 HETATM 138 H UNK 0 -9.416 1.558 1.379 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.003 -0.320 -2.017 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.358 1.072 -0.144 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.310 2.783 0.602 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.637 2.903 1.131 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.003 4.719 -0.681 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.424 4.869 1.305 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.070 3.821 -2.582 0.00 0.00 H+0 HETATM 146 H UNK 0 -1.605 4.685 -1.948 0.00 0.00 H+0 HETATM 147 H UNK 0 1.230 0.799 -1.894 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.181 0.344 -3.597 0.00 0.00 H+0 HETATM 149 H UNK 0 1.093 1.321 -5.056 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.489 2.136 -4.956 0.00 0.00 H+0 HETATM 151 H UNK 0 0.838 2.519 -3.759 0.00 0.00 H+0 HETATM 152 H UNK 0 1.477 -0.345 -4.239 0.00 0.00 H+0 HETATM 153 H UNK 0 -1.384 -0.586 -1.535 0.00 0.00 H+0 CONECT 1 2 74 75 76 CONECT 2 1 3 77 78 CONECT 3 2 4 5 79 CONECT 4 3 80 81 82 CONECT 5 3 6 83 84 CONECT 6 5 7 8 85 CONECT 7 6 86 87 88 CONECT 8 6 9 89 90 CONECT 9 8 10 91 92 CONECT 10 9 11 93 94 CONECT 11 10 12 95 96 CONECT 12 11 13 97 98 CONECT 13 12 14 99 100 CONECT 14 13 15 101 102 CONECT 15 14 16 103 104 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 105 CONECT 19 18 20 72 106 CONECT 20 19 21 107 108 CONECT 21 20 22 109 110 CONECT 22 21 23 111 112 CONECT 23 22 24 113 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 31 114 CONECT 27 26 28 29 115 CONECT 28 27 116 CONECT 29 27 30 117 118 CONECT 30 29 31 119 120 CONECT 31 30 32 26 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 41 121 CONECT 35 34 36 37 122 CONECT 36 35 123 CONECT 37 35 38 124 125 CONECT 38 37 39 40 CONECT 39 38 126 127 CONECT 40 38 CONECT 41 34 42 128 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 56 129 CONECT 45 44 46 47 130 CONECT 46 45 131 CONECT 47 45 48 49 132 CONECT 48 47 133 CONECT 49 47 50 55 CONECT 50 49 51 134 CONECT 51 50 52 135 CONECT 52 51 53 54 CONECT 53 52 136 CONECT 54 52 55 137 CONECT 55 54 49 138 CONECT 56 44 57 139 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 64 140 CONECT 60 59 61 141 142 CONECT 61 60 62 63 143 CONECT 62 61 144 CONECT 63 61 64 145 146 CONECT 64 63 65 59 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 71 147 CONECT 68 67 69 70 148 CONECT 69 68 149 150 151 CONECT 70 68 152 CONECT 71 67 72 153 CONECT 72 71 73 19 CONECT 73 72 CONECT 74 1 CONECT 75 1 CONECT 76 1 CONECT 77 2 CONECT 78 2 CONECT 79 3 CONECT 80 4 CONECT 81 4 CONECT 82 4 CONECT 83 5 CONECT 84 5 CONECT 85 6 CONECT 86 7 CONECT 87 7 CONECT 88 7 CONECT 89 8 CONECT 90 8 CONECT 91 9 CONECT 92 9 CONECT 93 10 CONECT 94 10 CONECT 95 11 CONECT 96 11 CONECT 97 12 CONECT 98 12 CONECT 99 13 CONECT 100 13 CONECT 101 14 CONECT 102 14 CONECT 103 15 CONECT 104 15 CONECT 105 18 CONECT 106 19 CONECT 107 20 CONECT 108 20 CONECT 109 21 CONECT 110 21 CONECT 111 22 CONECT 112 22 CONECT 113 23 CONECT 114 26 CONECT 115 27 CONECT 116 28 CONECT 117 29 CONECT 118 29 CONECT 119 30 CONECT 120 30 CONECT 121 34 CONECT 122 35 CONECT 123 36 CONECT 124 37 CONECT 125 37 CONECT 126 39 CONECT 127 39 CONECT 128 41 CONECT 129 44 CONECT 130 45 CONECT 131 46 CONECT 132 47 CONECT 133 48 CONECT 134 50 CONECT 135 51 CONECT 136 53 CONECT 137 54 CONECT 138 55 CONECT 139 56 CONECT 140 59 CONECT 141 60 CONECT 142 60 CONECT 143 61 CONECT 144 62 CONECT 145 63 CONECT 146 63 CONECT 147 67 CONECT 148 68 CONECT 149 69 CONECT 150 69 CONECT 151 69 CONECT 152 70 CONECT 153 71 MASTER 0 0 0 0 0 0 0 0 153 0 312 0 END SMILES for NP0005136 (Pneumocandin B2)[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)[C@@]3([H])N(C(=O)[C@@]([H])(N([H])C1=O)[C@]([H])(O[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])[C@]3([H])O[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C2([H])[H] INCHI for NP0005136 (Pneumocandin B2)InChI=1S/C50H80N8O15/c1-5-27(2)23-28(3)13-10-8-6-7-9-11-15-38(65)53-33-14-12-21-52-48(71)42-35(62)20-22-57(42)50(73)40(36(63)25-37(51)64)55-47(70)41(44(67)43(66)30-16-18-31(60)19-17-30)56-46(69)34-24-32(61)26-58(34)49(72)39(29(4)59)54-45(33)68/h16-19,27-29,32-36,39-44,59-63,66-67H,5-15,20-26H2,1-4H3,(H2,51,64)(H,52,71)(H,53,65)(H,54,68)(H,55,70)(H,56,69)/t27-,28+,29+,32+,33+,34-,35-,36+,39-,40-,41-,42-,43-,44-/m0/s1 3D Structure for NP0005136 (Pneumocandin B2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C50H80N8O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1033.2310 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1032.57431 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (10R,12S)-N-[(3S,6S,9S,11R,15S,18R,24S,25S)-3-[(1R)-2-carbamoyl-1-hydroxyethyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-18-yl]-10,12-dimethyltetradecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (10R,12S)-N-[(3S,6S,9S,11R,15S,18R,24S,25S)-3-[(1R)-2-carbamoyl-1-hydroxyethyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-18-yl]-10,12-dimethyltetradecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@@H]1CCCNC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@H](O)CC(N)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C50H80N8O15/c1-5-27(2)23-28(3)13-10-8-6-7-9-11-15-38(65)53-33-14-12-21-52-48(71)42-35(62)20-22-57(42)50(73)40(36(63)25-37(51)64)55-47(70)41(44(67)43(66)30-16-18-31(60)19-17-30)56-46(69)34-24-32(61)26-58(34)49(72)39(29(4)59)54-45(33)68/h16-19,27-29,32-36,39-44,59-63,66-67H,5-15,20-26H2,1-4H3,(H2,51,64)(H,52,71)(H,53,65)(H,54,68)(H,55,70)(H,56,69)/t27-,28+,29+,32+,33+,34-,35-,36+,39-,40-,41-,42-,43-,44-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CAUDURDUCQQHDE-GHMALVTLSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cyclic peptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA012483 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78436180 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139586570 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
