Showing NP-Card for Pneumocandin A4 (NP0005133)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:28:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:51:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0005133 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Pneumocandin A4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Pneumocandin A4 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,26S)-5,8,11,17,23,25-hexahydroxy-3-[(1R)-1-hydroxy-2-(C-hydroxycarbonimidoyl)ethyl]-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-26-methyl-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 NP0005133 (Pneumocandin A4)
Mrv1652307012118003D
154157 0 0 0 0 999 V2000
13.0245 1.8724 -2.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7073 1.2209 -0.8680 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6836 1.1306 0.2839 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4052 0.4647 1.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5433 0.3344 -0.2302 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4000 0.0975 0.6771 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6898 -0.6451 1.9505 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2706 -0.6793 -0.0186 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6988 0.0341 -1.1931 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6108 -0.7048 -1.8384 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3346 -1.0346 -1.1680 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4261 0.0163 -0.7162 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7186 0.9193 0.4105 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8071 0.1644 1.7428 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4887 -0.5579 1.9894 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3251 0.3549 2.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5591 1.5375 2.4545 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0098 -0.0439 1.7888 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8183 0.7677 1.8764 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4532 0.0045 2.0009 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3223 -1.4685 2.2122 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7426 -2.0757 2.0399 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0551 -2.0933 0.6342 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2160 -2.3627 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7256 -1.4116 -0.7436 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9831 -3.6211 -0.0685 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2910 -4.4942 -1.1244 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2314 -5.2145 -0.5978 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3869 -5.3960 -1.5528 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6966 -6.4238 -0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5403 -4.4343 -1.6930 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2962 -3.4022 -0.7185 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0750 -2.2467 -0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6230 -1.6270 -1.2708 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2034 -1.8420 1.0619 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2383 -2.4916 1.9323 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8881 -2.2907 3.3137 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6310 -3.8734 1.7993 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2786 -4.2826 0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5673 -5.6774 0.2874 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6226 -3.5084 -0.3749 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1719 -0.4246 1.3729 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7680 0.7233 0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6477 1.2619 1.1765 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2911 1.5580 -0.3538 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7770 1.4325 -0.6046 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5722 1.8132 0.5959 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3705 3.2140 1.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1451 4.2450 0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0074 5.5493 0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0630 5.8292 1.8716 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8891 7.1326 2.3030 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2927 4.8422 2.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4405 3.5470 2.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5068 1.5915 -1.5599 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1643 1.6076 -1.8200 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7573 0.8406 -2.7830 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0149 2.3398 -1.2220 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3845 3.6581 -0.6342 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4760 4.5398 -1.8617 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9385 5.7949 -1.6563 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8139 3.7845 -2.9843 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0714 2.7439 -2.2376 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7727 2.2863 -2.5096 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3384 2.4862 -3.7336 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1751 1.6048 -1.5838 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0617 0.1333 -1.7765 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2962 -0.2336 -3.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8818 -0.5662 -1.0327 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1291 2.1307 -0.2778 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8071 1.9023 0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6218 2.8563 1.3216 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2279 2.5513 -1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5089 1.0861 -2.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7127 2.4011 -2.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1191 0.2210 -1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5279 1.8838 -0.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4314 2.1868 0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5282 0.5074 1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2449 1.0575 2.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1844 -0.6040 1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9262 -0.6589 -0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1506 0.7978 -1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9552 1.0902 1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6600 -0.8516 2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0870 -1.6733 1.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2007 -0.0748 2.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7967 -1.6152 -0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5267 -0.9176 0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5531 0.0508 -1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5202 1.1014 -0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4147 -0.1925 -2.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0954 -1.6843 -2.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7459 -1.6620 -1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4967 -1.8276 -0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2829 0.7124 -1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3513 -0.3820 -0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9245 1.7027 0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6594 1.4550 0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0979 0.8184 2.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5524 -0.6257 1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3239 -1.2810 1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6240 -1.1369 2.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9267 -1.0604 1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9588 1.2405 2.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0356 0.1733 1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1187 0.4092 2.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2115 -1.9115 1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1479 -1.7834 3.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7627 -3.0879 2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4116 -1.4546 2.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1838 -1.8276 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0991 -4.1207 0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9686 -3.8088 -1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4878 -5.1764 -1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2116 -5.9276 -2.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8798 -6.5432 0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0002 -7.4144 -0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5963 -6.1028 0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4541 -5.0053 -1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5367 -4.0058 -2.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2193 -2.2969 1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2081 -1.8709 1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5258 -3.1223 3.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4382 -4.0759 2.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8469 -4.6251 2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9586 -6.2363 1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3645 -6.0310 -0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5442 -0.2418 2.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2804 2.6676 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1191 0.5321 -1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9826 2.2538 -1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4677 1.0976 1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6517 1.7337 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8803 4.0090 -0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6009 6.3506 0.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2047 7.3348 3.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5306 5.0350 3.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8324 2.7782 2.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1428 1.6047 -2.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5569 1.7081 -0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2402 3.7036 0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5273 4.0494 -0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5695 4.6071 -2.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7657 5.9273 -0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1277 4.4365 -3.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5159 3.3463 -3.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2009 1.7632 -2.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0761 -0.2074 -1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9665 0.5461 -3.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8697 -1.1857 -3.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6099 -0.4184 -3.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7855 -0.3808 -1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5924 2.9385 -0.1765 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
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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
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10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
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51 53 1 0 0 0 0
53 54 2 0 0 0 0
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56 57 2 0 0 0 0
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62 63 1 0 0 0 0
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64 65 2 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
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67 69 1 0 0 0 0
66 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 19 1 0 0 0 0
32 26 1 0 0 0 0
54 48 1 0 0 0 0
63 58 1 0 0 0 0
1 73 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
2 76 1 0 0 0 0
2 77 1 0 0 0 0
3 78 1 1 0 0 0
4 79 1 0 0 0 0
4 80 1 0 0 0 0
4 81 1 0 0 0 0
5 82 1 0 0 0 0
5 83 1 0 0 0 0
6 84 1 1 0 0 0
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7 86 1 0 0 0 0
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8 88 1 0 0 0 0
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18104 1 0 0 0 0
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M END
3D MOL for NP0005133 (Pneumocandin A4)
RDKit 3D
154157 0 0 0 0 0 0 0 0999 V2000
13.0245 1.8724 -2.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7073 1.2209 -0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6836 1.1306 0.2839 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4052 0.4647 1.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5433 0.3344 -0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4000 0.0975 0.6771 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6898 -0.6451 1.9505 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2706 -0.6793 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6988 0.0341 -1.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6108 -0.7048 -1.8384 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3346 -1.0346 -1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4261 0.0163 -0.7162 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7186 0.9193 0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8071 0.1644 1.7428 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4887 -0.5579 1.9894 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3251 0.3549 2.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5591 1.5375 2.4545 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0098 -0.0439 1.7888 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8183 0.7677 1.8764 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4532 0.0045 2.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3223 -1.4685 2.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7426 -2.0757 2.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0551 -2.0933 0.6342 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2160 -2.3627 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7256 -1.4116 -0.7436 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9831 -3.6211 -0.0685 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2910 -4.4942 -1.1244 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2314 -5.2145 -0.5978 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3869 -5.3960 -1.5528 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6966 -6.4238 -0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5403 -4.4343 -1.6930 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2962 -3.4022 -0.7185 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0750 -2.2467 -0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6230 -1.6270 -1.2708 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2034 -1.8420 1.0619 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2383 -2.4916 1.9323 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8881 -2.2907 3.3137 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6310 -3.8734 1.7993 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2786 -4.2826 0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5673 -5.6774 0.2874 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6226 -3.5084 -0.3749 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1719 -0.4246 1.3729 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7680 0.7233 0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6477 1.2619 1.1765 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2911 1.5580 -0.3538 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7770 1.4325 -0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5722 1.8132 0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3705 3.2140 1.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1451 4.2450 0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0074 5.5493 0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0630 5.8292 1.8716 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8891 7.1326 2.3030 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2927 4.8422 2.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4405 3.5470 2.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5068 1.5915 -1.5599 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1643 1.6076 -1.8200 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7573 0.8406 -2.7830 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0149 2.3398 -1.2220 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3845 3.6581 -0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4760 4.5398 -1.8617 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9385 5.7949 -1.6563 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8139 3.7845 -2.9843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0714 2.7439 -2.2376 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7727 2.2863 -2.5096 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3384 2.4862 -3.7336 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1751 1.6048 -1.5838 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0617 0.1333 -1.7765 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2962 -0.2336 -3.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8818 -0.5662 -1.0327 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1291 2.1307 -0.2778 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8071 1.9023 0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6218 2.8563 1.3216 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2279 2.5513 -1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5089 1.0861 -2.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7127 2.4011 -2.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1191 0.2210 -1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5279 1.8838 -0.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4314 2.1868 0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5282 0.5074 1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2449 1.0575 2.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1844 -0.6040 1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9262 -0.6589 -0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1506 0.7978 -1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9552 1.0902 1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6600 -0.8516 2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0870 -1.6733 1.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2007 -0.0748 2.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7967 -1.6152 -0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5267 -0.9176 0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5531 0.0508 -1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5202 1.1014 -0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4147 -0.1925 -2.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0954 -1.6843 -2.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7459 -1.6620 -1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4967 -1.8276 -0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2829 0.7124 -1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3513 -0.3820 -0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9245 1.7027 0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6594 1.4550 0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0979 0.8184 2.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5524 -0.6257 1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3239 -1.2810 1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6240 -1.1369 2.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9267 -1.0604 1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9588 1.2405 2.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0356 0.1733 1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1187 0.4092 2.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2115 -1.9115 1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1479 -1.7834 3.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7627 -3.0879 2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4116 -1.4546 2.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1838 -1.8276 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0991 -4.1207 0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9686 -3.8088 -1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4878 -5.1764 -1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2116 -5.9276 -2.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8798 -6.5432 0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0002 -7.4144 -0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5963 -6.1028 0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4541 -5.0053 -1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5367 -4.0058 -2.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2193 -2.2969 1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2081 -1.8709 1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5258 -3.1223 3.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4382 -4.0759 2.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.9586 -6.2363 1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3645 -6.0310 -0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5442 -0.2418 2.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2804 2.6676 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1191 0.5321 -1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9826 2.2538 -1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4677 1.0976 1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6517 1.7337 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8803 4.0090 -0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6009 6.3506 0.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2047 7.3348 3.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5306 5.0350 3.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8324 2.7782 2.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1428 1.6047 -2.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5569 1.7081 -0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2402 3.7036 0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5273 4.0494 -0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5695 4.6071 -2.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7657 5.9273 -0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1277 4.4365 -3.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5159 3.3463 -3.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2009 1.7632 -2.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0761 -0.2074 -1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9665 0.5461 -3.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8697 -1.1857 -3.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6099 -0.4184 -3.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7855 -0.3808 -1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5924 2.9385 -0.1765 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
29 30 1 0
29 31 1 0
31 32 1 0
32 33 1 0
33 34 2 0
33 35 1 0
35 36 1 0
36 37 1 0
36 38 1 0
38 39 1 0
39 40 1 0
39 41 2 0
35 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 1 0
48 49 2 0
49 50 1 0
50 51 2 0
51 52 1 0
51 53 1 0
53 54 2 0
45 55 1 0
55 56 1 0
56 57 2 0
56 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
63 64 1 0
64 65 2 0
64 66 1 0
66 67 1 0
67 68 1 0
67 69 1 0
66 70 1 0
70 71 1 0
71 72 2 0
71 19 1 0
32 26 1 0
54 48 1 0
63 58 1 0
1 73 1 0
1 74 1 0
1 75 1 0
2 76 1 0
2 77 1 0
3 78 1 1
4 79 1 0
4 80 1 0
4 81 1 0
5 82 1 0
5 83 1 0
6 84 1 1
7 85 1 0
7 86 1 0
7 87 1 0
8 88 1 0
8 89 1 0
9 90 1 0
9 91 1 0
10 92 1 0
10 93 1 0
11 94 1 0
11 95 1 0
12 96 1 0
12 97 1 0
13 98 1 0
13 99 1 0
14100 1 0
14101 1 0
15102 1 0
15103 1 0
18104 1 0
19105 1 1
20106 1 0
20107 1 0
21108 1 0
21109 1 0
22110 1 0
22111 1 0
23112 1 0
26113 1 1
27114 1 6
28115 1 0
29116 1 6
30117 1 0
30118 1 0
30119 1 0
31120 1 0
31121 1 0
35122 1 1
36123 1 1
37124 1 0
38125 1 0
38126 1 0
40127 1 0
40128 1 0
42129 1 0
45130 1 1
46131 1 0
46132 1 0
47133 1 0
47134 1 0
49135 1 0
50136 1 0
52137 1 0
53138 1 0
54139 1 0
55140 1 0
58141 1 1
59142 1 0
59143 1 0
60144 1 6
61145 1 0
62146 1 0
62147 1 0
66148 1 6
67149 1 1
68150 1 0
68151 1 0
68152 1 0
69153 1 0
70154 1 0
M END
3D SDF for NP0005133 (Pneumocandin A4)
Mrv1652307012118003D
154157 0 0 0 0 999 V2000
13.0245 1.8724 -2.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7073 1.2209 -0.8680 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6836 1.1306 0.2839 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4052 0.4647 1.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5433 0.3344 -0.2302 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4000 0.0975 0.6771 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6898 -0.6451 1.9505 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2706 -0.6793 -0.0186 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6988 0.0341 -1.1931 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6108 -0.7048 -1.8384 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3346 -1.0346 -1.1680 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4261 0.0163 -0.7162 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7186 0.9193 0.4105 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8071 0.1644 1.7428 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4887 -0.5579 1.9894 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3251 0.3549 2.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5591 1.5375 2.4545 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0098 -0.0439 1.7888 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8183 0.7677 1.8764 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4532 0.0045 2.0009 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3223 -1.4685 2.2122 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7426 -2.0757 2.0399 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0551 -2.0933 0.6342 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2160 -2.3627 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7256 -1.4116 -0.7436 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9831 -3.6211 -0.0685 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2910 -4.4942 -1.1244 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2314 -5.2145 -0.5978 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3869 -5.3960 -1.5528 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6966 -6.4238 -0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5403 -4.4343 -1.6930 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2962 -3.4022 -0.7185 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0750 -2.2467 -0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6230 -1.6270 -1.2708 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2034 -1.8420 1.0619 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2383 -2.4916 1.9323 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8881 -2.2907 3.3137 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6310 -3.8734 1.7993 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2786 -4.2826 0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5673 -5.6774 0.2874 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6226 -3.5084 -0.3749 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1719 -0.4246 1.3729 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7680 0.7233 0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6477 1.2619 1.1765 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2911 1.5580 -0.3538 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7770 1.4325 -0.6046 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5722 1.8132 0.5959 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3705 3.2140 1.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1451 4.2450 0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0074 5.5493 0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0630 5.8292 1.8716 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8891 7.1326 2.3030 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2927 4.8422 2.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4405 3.5470 2.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5068 1.5915 -1.5599 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1643 1.6076 -1.8200 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7573 0.8406 -2.7830 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0149 2.3398 -1.2220 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3845 3.6581 -0.6342 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4760 4.5398 -1.8617 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9385 5.7949 -1.6563 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8139 3.7845 -2.9843 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0714 2.7439 -2.2376 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7727 2.2863 -2.5096 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3384 2.4862 -3.7336 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1751 1.6048 -1.5838 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0617 0.1333 -1.7765 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2962 -0.2336 -3.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8818 -0.5662 -1.0327 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1291 2.1307 -0.2778 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8071 1.9023 0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6218 2.8563 1.3216 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2279 2.5513 -1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5089 1.0861 -2.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7127 2.4011 -2.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1191 0.2210 -1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5279 1.8838 -0.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4314 2.1868 0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5282 0.5074 1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2449 1.0575 2.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1844 -0.6040 1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9262 -0.6589 -0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1506 0.7978 -1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9552 1.0902 1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6600 -0.8516 2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0870 -1.6733 1.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2007 -0.0748 2.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7967 -1.6152 -0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5267 -0.9176 0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5531 0.0508 -1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5202 1.1014 -0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4147 -0.1925 -2.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0954 -1.6843 -2.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7459 -1.6620 -1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4967 -1.8276 -0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2829 0.7124 -1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3513 -0.3820 -0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9245 1.7027 0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6594 1.4550 0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0979 0.8184 2.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5524 -0.6257 1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3239 -1.2810 1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6240 -1.1369 2.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9267 -1.0604 1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9588 1.2405 2.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0356 0.1733 1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1187 0.4092 2.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2115 -1.9115 1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1479 -1.7834 3.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7627 -3.0879 2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4116 -1.4546 2.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1838 -1.8276 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0991 -4.1207 0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9686 -3.8088 -1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4878 -5.1764 -1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2116 -5.9276 -2.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8798 -6.5432 0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0002 -7.4144 -0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5963 -6.1028 0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4541 -5.0053 -1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5367 -4.0058 -2.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2193 -2.2969 1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2081 -1.8709 1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5258 -3.1223 3.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4382 -4.0759 2.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8469 -4.6251 2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9586 -6.2363 1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3645 -6.0310 -0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5442 -0.2418 2.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2804 2.6676 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1191 0.5321 -1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9826 2.2538 -1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4677 1.0976 1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6517 1.7337 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8803 4.0090 -0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6009 6.3506 0.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2047 7.3348 3.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5306 5.0350 3.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8324 2.7782 2.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1428 1.6047 -2.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5569 1.7081 -0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2402 3.7036 0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5273 4.0494 -0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5695 4.6071 -2.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7657 5.9273 -0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1277 4.4365 -3.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5159 3.3463 -3.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2009 1.7632 -2.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0761 -0.2074 -1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9665 0.5461 -3.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8697 -1.1857 -3.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6099 -0.4184 -3.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7855 -0.3808 -1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5924 2.9385 -0.1765 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
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
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
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
24 26 1 0 0 0 0
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
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 2 0 0 0 0
35 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 1 0 0 0 0
48 49 2 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
45 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
66 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 19 1 0 0 0 0
32 26 1 0 0 0 0
54 48 1 0 0 0 0
63 58 1 0 0 0 0
1 73 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
2 76 1 0 0 0 0
2 77 1 0 0 0 0
3 78 1 1 0 0 0
4 79 1 0 0 0 0
4 80 1 0 0 0 0
4 81 1 0 0 0 0
5 82 1 0 0 0 0
5 83 1 0 0 0 0
6 84 1 1 0 0 0
7 85 1 0 0 0 0
7 86 1 0 0 0 0
7 87 1 0 0 0 0
8 88 1 0 0 0 0
8 89 1 0 0 0 0
9 90 1 0 0 0 0
9 91 1 0 0 0 0
10 92 1 0 0 0 0
10 93 1 0 0 0 0
11 94 1 0 0 0 0
11 95 1 0 0 0 0
12 96 1 0 0 0 0
12 97 1 0 0 0 0
13 98 1 0 0 0 0
13 99 1 0 0 0 0
14100 1 0 0 0 0
14101 1 0 0 0 0
15102 1 0 0 0 0
15103 1 0 0 0 0
18104 1 0 0 0 0
19105 1 1 0 0 0
20106 1 0 0 0 0
20107 1 0 0 0 0
21108 1 0 0 0 0
21109 1 0 0 0 0
22110 1 0 0 0 0
22111 1 0 0 0 0
23112 1 0 0 0 0
26113 1 1 0 0 0
27114 1 6 0 0 0
28115 1 0 0 0 0
29116 1 6 0 0 0
30117 1 0 0 0 0
30118 1 0 0 0 0
30119 1 0 0 0 0
31120 1 0 0 0 0
31121 1 0 0 0 0
35122 1 1 0 0 0
36123 1 1 0 0 0
37124 1 0 0 0 0
38125 1 0 0 0 0
38126 1 0 0 0 0
40127 1 0 0 0 0
40128 1 0 0 0 0
42129 1 0 0 0 0
45130 1 1 0 0 0
46131 1 0 0 0 0
46132 1 0 0 0 0
47133 1 0 0 0 0
47134 1 0 0 0 0
49135 1 0 0 0 0
50136 1 0 0 0 0
52137 1 0 0 0 0
53138 1 0 0 0 0
54139 1 0 0 0 0
55140 1 0 0 0 0
58141 1 1 0 0 0
59142 1 0 0 0 0
59143 1 0 0 0 0
60144 1 6 0 0 0
61145 1 0 0 0 0
62146 1 0 0 0 0
62147 1 0 0 0 0
66148 1 6 0 0 0
67149 1 1 0 0 0
68150 1 0 0 0 0
68151 1 0 0 0 0
68152 1 0 0 0 0
69153 1 0 0 0 0
70154 1 0 0 0 0
M END
> <DATABASE_ID>
NP0005133
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([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])(C([H])([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/C51H82N8O13/c1-6-29(2)24-30(3)14-11-9-7-8-10-12-16-41(65)54-36-15-13-23-53-49(70)44-45(66)31(4)27-59(44)51(72)43(39(63)26-40(52)64)57-47(68)37(22-19-33-17-20-34(61)21-18-33)55-48(69)38-25-35(62)28-58(38)50(71)42(32(5)60)56-46(36)67/h17-18,20-21,29-32,35-39,42-45,60-63,66H,6-16,19,22-28H2,1-5H3,(H2,52,64)(H,53,70)(H,54,65)(H,55,69)(H,56,67)(H,57,68)/t29-,30+,31-,32+,35+,36+,37-,38-,39+,42-,43-,44-,45-/m0/s1
> <INCHI_KEY>
XYZCJMODJVDCJD-YIYGVBKCSA-N
> <FORMULA>
C51H82N8O13
> <MOLECULAR_WEIGHT>
1015.26
> <EXACT_MASS>
1014.600134732
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
154
> <JCHEM_AVERAGE_POLARIZABILITY>
109.88463717654116
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(10R,12S)-N-[(3S,6S,9S,11R,15S,18R,24S,25S,26S)-3-[(1R)-2-carbamoyl-1-hydroxyethyl]-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-26-methyl-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>
2.36
> <JCHEM_LOGP>
0.005257412333335265
> <ALOGPS_LOGS>
-4.45
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.484926746855026
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.500223897881513
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9373079642848623
> <JCHEM_POLAR_SURFACE_AREA>
330.35999999999996
> <JCHEM_REFRACTIVITY>
263.68840000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.60e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(10R,12S)-N-[(3S,6S,9S,11R,15S,18R,24S,25S,26S)-3-[(1R)-2-carbamoyl-1-hydroxyethyl]-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-26-methyl-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 NP0005133 (Pneumocandin A4)
RDKit 3D
154157 0 0 0 0 0 0 0 0999 V2000
13.0245 1.8724 -2.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7073 1.2209 -0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6836 1.1306 0.2839 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4052 0.4647 1.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5433 0.3344 -0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4000 0.0975 0.6771 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6898 -0.6451 1.9505 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2706 -0.6793 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6988 0.0341 -1.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6108 -0.7048 -1.8384 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3346 -1.0346 -1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4261 0.0163 -0.7162 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7186 0.9193 0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8071 0.1644 1.7428 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4887 -0.5579 1.9894 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3251 0.3549 2.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5591 1.5375 2.4545 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0098 -0.0439 1.7888 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8183 0.7677 1.8764 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4532 0.0045 2.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3223 -1.4685 2.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7426 -2.0757 2.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0551 -2.0933 0.6342 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2160 -2.3627 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7256 -1.4116 -0.7436 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2910 -4.4942 -1.1244 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2314 -5.2145 -0.5978 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3869 -5.3960 -1.5528 C 0 0 1 0 0 0 0 0 0 0 0 0
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-5.5403 -4.4343 -1.6930 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2962 -3.4022 -0.7185 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0750 -2.2467 -0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6230 -1.6270 -1.2708 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2034 -1.8420 1.0619 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2383 -2.4916 1.9323 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8881 -2.2907 3.3137 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6310 -3.8734 1.7993 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2786 -4.2826 0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5673 -5.6774 0.2874 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6226 -3.5084 -0.3749 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1719 -0.4246 1.3729 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7680 0.7233 0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6477 1.2619 1.1765 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2911 1.5580 -0.3538 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7770 1.4325 -0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5722 1.8132 0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3705 3.2140 1.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1451 4.2450 0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0074 5.5493 0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0630 5.8292 1.8716 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8891 7.1326 2.3030 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2927 4.8422 2.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4405 3.5470 2.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5068 1.5915 -1.5599 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1643 1.6076 -1.8200 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7573 0.8406 -2.7830 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0149 2.3398 -1.2220 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3845 3.6581 -0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4760 4.5398 -1.8617 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9385 5.7949 -1.6563 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8139 3.7845 -2.9843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0714 2.7439 -2.2376 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7727 2.2863 -2.5096 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3384 2.4862 -3.7336 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1751 1.6048 -1.5838 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0617 0.1333 -1.7765 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2962 -0.2336 -3.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8818 -0.5662 -1.0327 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1291 2.1307 -0.2778 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8071 1.9023 0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6218 2.8563 1.3216 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2279 2.5513 -1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5089 1.0861 -2.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7127 2.4011 -2.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1191 0.2210 -1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5279 1.8838 -0.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4314 2.1868 0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5282 0.5074 1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2449 1.0575 2.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1844 -0.6040 1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9262 -0.6589 -0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1506 0.7978 -1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9552 1.0902 1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6600 -0.8516 2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0870 -1.6733 1.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2007 -0.0748 2.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7967 -1.6152 -0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5267 -0.9176 0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5531 0.0508 -1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5202 1.1014 -0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4147 -0.1925 -2.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0954 -1.6843 -2.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7459 -1.6620 -1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4967 -1.8276 -0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2829 0.7124 -1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3513 -0.3820 -0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9245 1.7027 0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6594 1.4550 0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0979 0.8184 2.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5524 -0.6257 1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3239 -1.2810 1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6240 -1.1369 2.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9267 -1.0604 1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9588 1.2405 2.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0356 0.1733 1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1187 0.4092 2.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2115 -1.9115 1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1479 -1.7834 3.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7627 -3.0879 2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4116 -1.4546 2.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1838 -1.8276 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0991 -4.1207 0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2193 -2.2969 1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2081 -1.8709 1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5258 -3.1223 3.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4382 -4.0759 2.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.9586 -6.2363 1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3645 -6.0310 -0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5442 -0.2418 2.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2804 2.6676 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1191 0.5321 -1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.4677 1.0976 1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6517 1.7337 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2009 1.7632 -2.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7855 -0.3808 -1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5924 2.9385 -0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
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10 93 1 0
11 94 1 0
11 95 1 0
12 96 1 0
12 97 1 0
13 98 1 0
13 99 1 0
14100 1 0
14101 1 0
15102 1 0
15103 1 0
18104 1 0
19105 1 1
20106 1 0
20107 1 0
21108 1 0
21109 1 0
22110 1 0
22111 1 0
23112 1 0
26113 1 1
27114 1 6
28115 1 0
29116 1 6
30117 1 0
30118 1 0
30119 1 0
31120 1 0
31121 1 0
35122 1 1
36123 1 1
37124 1 0
38125 1 0
38126 1 0
40127 1 0
40128 1 0
42129 1 0
45130 1 1
46131 1 0
46132 1 0
47133 1 0
47134 1 0
49135 1 0
50136 1 0
52137 1 0
53138 1 0
54139 1 0
55140 1 0
58141 1 1
59142 1 0
59143 1 0
60144 1 6
61145 1 0
62146 1 0
62147 1 0
66148 1 6
67149 1 1
68150 1 0
68151 1 0
68152 1 0
69153 1 0
70154 1 0
M END
PDB for NP0005133 (Pneumocandin A4)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 13.024 1.872 -2.028 0.00 0.00 C+0 HETATM 2 C UNK 0 13.707 1.221 -0.868 0.00 0.00 C+0 HETATM 3 C UNK 0 12.684 1.131 0.284 0.00 0.00 C+0 HETATM 4 C UNK 0 13.405 0.465 1.412 0.00 0.00 C+0 HETATM 5 C UNK 0 11.543 0.334 -0.230 0.00 0.00 C+0 HETATM 6 C UNK 0 10.400 0.098 0.677 0.00 0.00 C+0 HETATM 7 C UNK 0 10.690 -0.645 1.950 0.00 0.00 C+0 HETATM 8 C UNK 0 9.271 -0.679 -0.019 0.00 0.00 C+0 HETATM 9 C UNK 0 8.699 0.034 -1.193 0.00 0.00 C+0 HETATM 10 C UNK 0 7.611 -0.705 -1.838 0.00 0.00 C+0 HETATM 11 C UNK 0 6.335 -1.035 -1.168 0.00 0.00 C+0 HETATM 12 C UNK 0 5.426 0.016 -0.716 0.00 0.00 C+0 HETATM 13 C UNK 0 5.719 0.919 0.411 0.00 0.00 C+0 HETATM 14 C UNK 0 5.807 0.164 1.743 0.00 0.00 C+0 HETATM 15 C UNK 0 4.489 -0.558 1.989 0.00 0.00 C+0 HETATM 16 C UNK 0 3.325 0.355 2.088 0.00 0.00 C+0 HETATM 17 O UNK 0 3.559 1.538 2.454 0.00 0.00 O+0 HETATM 18 N UNK 0 2.010 -0.044 1.789 0.00 0.00 N+0 HETATM 19 C UNK 0 0.818 0.768 1.876 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.453 0.005 2.001 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.322 -1.468 2.212 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.743 -2.076 2.040 0.00 0.00 C+0 HETATM 23 N UNK 0 -2.055 -2.093 0.634 0.00 0.00 N+0 HETATM 24 C UNK 0 -3.216 -2.363 -0.037 0.00 0.00 C+0 HETATM 25 O UNK 0 -3.726 -1.412 -0.744 0.00 0.00 O+0 HETATM 26 C UNK 0 -3.983 -3.621 -0.069 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.291 -4.494 -1.124 0.00 0.00 C+0 HETATM 28 O UNK 0 -2.231 -5.215 -0.598 0.00 0.00 O+0 HETATM 29 C UNK 0 -4.387 -5.396 -1.553 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.697 -6.424 -0.490 0.00 0.00 C+0 HETATM 31 C UNK 0 -5.540 -4.434 -1.693 0.00 0.00 C+0 HETATM 32 N UNK 0 -5.296 -3.402 -0.719 0.00 0.00 N+0 HETATM 33 C UNK 0 -6.075 -2.247 -0.310 0.00 0.00 C+0 HETATM 34 O UNK 0 -6.623 -1.627 -1.271 0.00 0.00 O+0 HETATM 35 C UNK 0 -6.203 -1.842 1.062 0.00 0.00 C+0 HETATM 36 C UNK 0 -7.238 -2.492 1.932 0.00 0.00 C+0 HETATM 37 O UNK 0 -6.888 -2.291 3.314 0.00 0.00 O+0 HETATM 38 C UNK 0 -7.631 -3.873 1.799 0.00 0.00 C+0 HETATM 39 C UNK 0 -8.279 -4.283 0.542 0.00 0.00 C+0 HETATM 40 N UNK 0 -8.567 -5.677 0.287 0.00 0.00 N+0 HETATM 41 O UNK 0 -8.623 -3.508 -0.375 0.00 0.00 O+0 HETATM 42 N UNK 0 -6.172 -0.425 1.373 0.00 0.00 N+0 HETATM 43 C UNK 0 -5.768 0.723 0.742 0.00 0.00 C+0 HETATM 44 O UNK 0 -4.648 1.262 1.177 0.00 0.00 O+0 HETATM 45 C UNK 0 -6.291 1.558 -0.354 0.00 0.00 C+0 HETATM 46 C UNK 0 -7.777 1.433 -0.605 0.00 0.00 C+0 HETATM 47 C UNK 0 -8.572 1.813 0.596 0.00 0.00 C+0 HETATM 48 C UNK 0 -8.370 3.214 1.043 0.00 0.00 C+0 HETATM 49 C UNK 0 -9.145 4.245 0.512 0.00 0.00 C+0 HETATM 50 C UNK 0 -9.007 5.549 0.909 0.00 0.00 C+0 HETATM 51 C UNK 0 -8.063 5.829 1.872 0.00 0.00 C+0 HETATM 52 O UNK 0 -7.889 7.133 2.303 0.00 0.00 O+0 HETATM 53 C UNK 0 -7.293 4.842 2.408 0.00 0.00 C+0 HETATM 54 C UNK 0 -7.441 3.547 2.000 0.00 0.00 C+0 HETATM 55 N UNK 0 -5.507 1.591 -1.560 0.00 0.00 N+0 HETATM 56 C UNK 0 -4.164 1.608 -1.820 0.00 0.00 C+0 HETATM 57 O UNK 0 -3.757 0.841 -2.783 0.00 0.00 O+0 HETATM 58 C UNK 0 -3.015 2.340 -1.222 0.00 0.00 C+0 HETATM 59 C UNK 0 -3.385 3.658 -0.634 0.00 0.00 C+0 HETATM 60 C UNK 0 -3.476 4.540 -1.862 0.00 0.00 C+0 HETATM 61 O UNK 0 -2.938 5.795 -1.656 0.00 0.00 O+0 HETATM 62 C UNK 0 -2.814 3.785 -2.984 0.00 0.00 C+0 HETATM 63 N UNK 0 -2.071 2.744 -2.238 0.00 0.00 N+0 HETATM 64 C UNK 0 -0.773 2.286 -2.510 0.00 0.00 C+0 HETATM 65 O UNK 0 -0.338 2.486 -3.734 0.00 0.00 O+0 HETATM 66 C UNK 0 0.175 1.605 -1.584 0.00 0.00 C+0 HETATM 67 C UNK 0 -0.062 0.133 -1.777 0.00 0.00 C+0 HETATM 68 C UNK 0 0.296 -0.234 -3.235 0.00 0.00 C+0 HETATM 69 O UNK 0 0.882 -0.566 -1.033 0.00 0.00 O+0 HETATM 70 N UNK 0 0.129 2.131 -0.278 0.00 0.00 N+0 HETATM 71 C UNK 0 0.807 1.902 0.912 0.00 0.00 C+0 HETATM 72 O UNK 0 1.622 2.856 1.322 0.00 0.00 O+0 HETATM 73 H UNK 0 12.228 2.551 -1.635 0.00 0.00 H+0 HETATM 74 H UNK 0 12.509 1.086 -2.629 0.00 0.00 H+0 HETATM 75 H UNK 0 13.713 2.401 -2.727 0.00 0.00 H+0 HETATM 76 H UNK 0 14.119 0.221 -1.099 0.00 0.00 H+0 HETATM 77 H UNK 0 14.528 1.884 -0.534 0.00 0.00 H+0 HETATM 78 H UNK 0 12.431 2.187 0.510 0.00 0.00 H+0 HETATM 79 H UNK 0 14.528 0.507 1.278 0.00 0.00 H+0 HETATM 80 H UNK 0 13.245 1.058 2.350 0.00 0.00 H+0 HETATM 81 H UNK 0 13.184 -0.604 1.514 0.00 0.00 H+0 HETATM 82 H UNK 0 11.926 -0.659 -0.566 0.00 0.00 H+0 HETATM 83 H UNK 0 11.151 0.798 -1.186 0.00 0.00 H+0 HETATM 84 H UNK 0 9.955 1.090 1.022 0.00 0.00 H+0 HETATM 85 H UNK 0 9.660 -0.852 2.402 0.00 0.00 H+0 HETATM 86 H UNK 0 11.087 -1.673 1.782 0.00 0.00 H+0 HETATM 87 H UNK 0 11.201 -0.075 2.727 0.00 0.00 H+0 HETATM 88 H UNK 0 9.797 -1.615 -0.389 0.00 0.00 H+0 HETATM 89 H UNK 0 8.527 -0.918 0.722 0.00 0.00 H+0 HETATM 90 H UNK 0 9.553 0.051 -1.982 0.00 0.00 H+0 HETATM 91 H UNK 0 8.520 1.101 -0.968 0.00 0.00 H+0 HETATM 92 H UNK 0 7.415 -0.193 -2.840 0.00 0.00 H+0 HETATM 93 H UNK 0 8.095 -1.684 -2.228 0.00 0.00 H+0 HETATM 94 H UNK 0 5.746 -1.662 -1.931 0.00 0.00 H+0 HETATM 95 H UNK 0 6.497 -1.828 -0.354 0.00 0.00 H+0 HETATM 96 H UNK 0 5.283 0.712 -1.624 0.00 0.00 H+0 HETATM 97 H UNK 0 4.351 -0.382 -0.624 0.00 0.00 H+0 HETATM 98 H UNK 0 4.925 1.703 0.466 0.00 0.00 H+0 HETATM 99 H UNK 0 6.659 1.455 0.274 0.00 0.00 H+0 HETATM 100 H UNK 0 6.098 0.818 2.576 0.00 0.00 H+0 HETATM 101 H UNK 0 6.552 -0.626 1.625 0.00 0.00 H+0 HETATM 102 H UNK 0 4.324 -1.281 1.192 0.00 0.00 H+0 HETATM 103 H UNK 0 4.624 -1.137 2.945 0.00 0.00 H+0 HETATM 104 H UNK 0 1.927 -1.060 1.468 0.00 0.00 H+0 HETATM 105 H UNK 0 0.959 1.240 2.934 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.036 0.173 1.073 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.119 0.409 2.822 0.00 0.00 H+0 HETATM 108 H UNK 0 0.212 -1.912 1.312 0.00 0.00 H+0 HETATM 109 H UNK 0 0.148 -1.783 3.137 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.763 -3.088 2.499 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.412 -1.455 2.651 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.184 -1.828 0.027 0.00 0.00 H+0 HETATM 113 H UNK 0 -4.099 -4.121 0.893 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.969 -3.809 -1.937 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.488 -5.176 -1.256 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.212 -5.928 -2.510 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.880 -6.543 0.246 0.00 0.00 H+0 HETATM 118 H UNK 0 -5.000 -7.414 -0.940 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.596 -6.103 0.088 0.00 0.00 H+0 HETATM 120 H UNK 0 -6.454 -5.005 -1.584 0.00 0.00 H+0 HETATM 121 H UNK 0 -5.537 -4.006 -2.721 0.00 0.00 H+0 HETATM 122 H UNK 0 -5.219 -2.297 1.550 0.00 0.00 H+0 HETATM 123 H UNK 0 -8.208 -1.871 1.889 0.00 0.00 H+0 HETATM 124 H UNK 0 -6.526 -3.122 3.685 0.00 0.00 H+0 HETATM 125 H UNK 0 -8.438 -4.076 2.587 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.847 -4.625 2.115 0.00 0.00 H+0 HETATM 127 H UNK 0 -8.959 -6.236 1.066 0.00 0.00 H+0 HETATM 128 H UNK 0 -8.364 -6.031 -0.667 0.00 0.00 H+0 HETATM 129 H UNK 0 -6.544 -0.242 2.381 0.00 0.00 H+0 HETATM 130 H UNK 0 -6.280 2.668 -0.016 0.00 0.00 H+0 HETATM 131 H UNK 0 -8.119 0.532 -1.089 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.983 2.254 -1.371 0.00 0.00 H+0 HETATM 133 H UNK 0 -8.468 1.098 1.440 0.00 0.00 H+0 HETATM 134 H UNK 0 -9.652 1.734 0.300 0.00 0.00 H+0 HETATM 135 H UNK 0 -9.880 4.009 -0.251 0.00 0.00 H+0 HETATM 136 H UNK 0 -9.601 6.351 0.504 0.00 0.00 H+0 HETATM 137 H UNK 0 -7.205 7.335 3.008 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.531 5.035 3.176 0.00 0.00 H+0 HETATM 139 H UNK 0 -6.832 2.778 2.436 0.00 0.00 H+0 HETATM 140 H UNK 0 -6.143 1.605 -2.449 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.557 1.708 -0.450 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.240 3.704 0.019 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.527 4.049 -0.056 0.00 0.00 H+0 HETATM 144 H UNK 0 -4.569 4.607 -2.126 0.00 0.00 H+0 HETATM 145 H UNK 0 -2.766 5.927 -0.685 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.128 4.436 -3.567 0.00 0.00 H+0 HETATM 147 H UNK 0 -3.516 3.346 -3.693 0.00 0.00 H+0 HETATM 148 H UNK 0 1.201 1.763 -2.085 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.076 -0.207 -1.649 0.00 0.00 H+0 HETATM 150 H UNK 0 0.967 0.546 -3.657 0.00 0.00 H+0 HETATM 151 H UNK 0 0.870 -1.186 -3.284 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.610 -0.418 -3.841 0.00 0.00 H+0 HETATM 153 H UNK 0 1.786 -0.381 -1.348 0.00 0.00 H+0 HETATM 154 H UNK 0 -0.592 2.938 -0.177 0.00 0.00 H+0 CONECT 1 2 73 74 75 CONECT 2 1 3 76 77 CONECT 3 2 4 5 78 CONECT 4 3 79 80 81 CONECT 5 3 6 82 83 CONECT 6 5 7 8 84 CONECT 7 6 85 86 87 CONECT 8 6 9 88 89 CONECT 9 8 10 90 91 CONECT 10 9 11 92 93 CONECT 11 10 12 94 95 CONECT 12 11 13 96 97 CONECT 13 12 14 98 99 CONECT 14 13 15 100 101 CONECT 15 14 16 102 103 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 104 CONECT 19 18 20 71 105 CONECT 20 19 21 106 107 CONECT 21 20 22 108 109 CONECT 22 21 23 110 111 CONECT 23 22 24 112 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 32 113 CONECT 27 26 28 29 114 CONECT 28 27 115 CONECT 29 27 30 31 116 CONECT 30 29 117 118 119 CONECT 31 29 32 120 121 CONECT 32 31 33 26 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 42 122 CONECT 36 35 37 38 123 CONECT 37 36 124 CONECT 38 36 39 125 126 CONECT 39 38 40 41 CONECT 40 39 127 128 CONECT 41 39 CONECT 42 35 43 129 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 55 130 CONECT 46 45 47 131 132 CONECT 47 46 48 133 134 CONECT 48 47 49 54 CONECT 49 48 50 135 CONECT 50 49 51 136 CONECT 51 50 52 53 CONECT 52 51 137 CONECT 53 51 54 138 CONECT 54 53 48 139 CONECT 55 45 56 140 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 59 63 141 CONECT 59 58 60 142 143 CONECT 60 59 61 62 144 CONECT 61 60 145 CONECT 62 60 63 146 147 CONECT 63 62 64 58 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 70 148 CONECT 67 66 68 69 149 CONECT 68 67 150 151 152 CONECT 69 67 153 CONECT 70 66 71 154 CONECT 71 70 72 19 CONECT 72 71 CONECT 73 1 CONECT 74 1 CONECT 75 1 CONECT 76 2 CONECT 77 2 CONECT 78 3 CONECT 79 4 CONECT 80 4 CONECT 81 4 CONECT 82 5 CONECT 83 5 CONECT 84 6 CONECT 85 7 CONECT 86 7 CONECT 87 7 CONECT 88 8 CONECT 89 8 CONECT 90 9 CONECT 91 9 CONECT 92 10 CONECT 93 10 CONECT 94 11 CONECT 95 11 CONECT 96 12 CONECT 97 12 CONECT 98 13 CONECT 99 13 CONECT 100 14 CONECT 101 14 CONECT 102 15 CONECT 103 15 CONECT 104 18 CONECT 105 19 CONECT 106 20 CONECT 107 20 CONECT 108 21 CONECT 109 21 CONECT 110 22 CONECT 111 22 CONECT 112 23 CONECT 113 26 CONECT 114 27 CONECT 115 28 CONECT 116 29 CONECT 117 30 CONECT 118 30 CONECT 119 30 CONECT 120 31 CONECT 121 31 CONECT 122 35 CONECT 123 36 CONECT 124 37 CONECT 125 38 CONECT 126 38 CONECT 127 40 CONECT 128 40 CONECT 129 42 CONECT 130 45 CONECT 131 46 CONECT 132 46 CONECT 133 47 CONECT 134 47 CONECT 135 49 CONECT 136 50 CONECT 137 52 CONECT 138 53 CONECT 139 54 CONECT 140 55 CONECT 141 58 CONECT 142 59 CONECT 143 59 CONECT 144 60 CONECT 145 61 CONECT 146 62 CONECT 147 62 CONECT 148 66 CONECT 149 67 CONECT 150 68 CONECT 151 68 CONECT 152 68 CONECT 153 69 CONECT 154 70 MASTER 0 0 0 0 0 0 0 0 154 0 314 0 END SMILES for NP0005133 (Pneumocandin A4)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([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])(C([H])([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 NP0005133 (Pneumocandin A4)InChI=1S/C51H82N8O13/c1-6-29(2)24-30(3)14-11-9-7-8-10-12-16-41(65)54-36-15-13-23-53-49(70)44-45(66)31(4)27-59(44)51(72)43(39(63)26-40(52)64)57-47(68)37(22-19-33-17-20-34(61)21-18-33)55-48(69)38-25-35(62)28-58(38)50(71)42(32(5)60)56-46(36)67/h17-18,20-21,29-32,35-39,42-45,60-63,66H,6-16,19,22-28H2,1-5H3,(H2,52,64)(H,53,70)(H,54,65)(H,55,69)(H,56,67)(H,57,68)/t29-,30+,31-,32+,35+,36+,37-,38-,39+,42-,43-,44-,45-/m0/s1 3D Structure for NP0005133 (Pneumocandin A4) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C51H82N8O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1015.2600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1014.60013 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (10R,12S)-N-[(3S,6S,9S,11R,15S,18R,24S,25S,26S)-3-[(1R)-2-carbamoyl-1-hydroxyethyl]-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-26-methyl-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,26S)-3-[(1R)-2-carbamoyl-1-hydroxyethyl]-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-26-methyl-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)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@H](CCC2=CC=C(O)C=C2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)CC(N)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C51H82N8O13/c1-6-29(2)24-30(3)14-11-9-7-8-10-12-16-41(65)54-36-15-13-23-53-49(70)44-45(66)31(4)27-59(44)51(72)43(39(63)26-40(52)64)57-47(68)37(22-19-33-17-20-34(61)21-18-33)55-48(69)38-25-35(62)28-58(38)50(71)42(32(5)60)56-46(36)67/h17-18,20-21,29-32,35-39,42-45,60-63,66H,6-16,19,22-28H2,1-5H3,(H2,52,64)(H,53,70)(H,54,65)(H,55,69)(H,56,67)(H,57,68)/t29-,30+,31-,32+,35+,36+,37-,38-,39+,42-,43-,44-,45-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XYZCJMODJVDCJD-YIYGVBKCSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA019307 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78436214 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588477 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
