Showing NP-Card for Guanidylfungin A (NP0021889)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:08:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:37:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021889 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Guanidylfungin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Guanidylfungin A is found in Streptomyces. Guanidylfungin A was first documented in 1984 (PMID: 6548736). Based on a literature review very few articles have been published on 3-oxo-3-{[(10Z,20Z)-3,5,7,9,23,25,27,31,33,34,35-undecahydroxy-8,10,14,18,22,26,30-heptamethyl-15-[(4E)-4-methyl-10-(N'-methylcarbamimidamido)dec-4-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]Heptatriaconta-10,20-dien-19-yl]oxy}propanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021889 (Guanidylfungin A)
Mrv1652307042108023D
182183 0 0 0 0 999 V2000
14.8121 2.0133 0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2068 0.7465 1.1779 N 0 0 0 0 0 0 0 0 0 0 0 0
14.3672 -0.2523 0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1502 -0.1135 -0.7678 N 0 0 0 0 0 0 0 0 0 0 0 0
13.7728 -1.5073 0.6805 N 0 0 0 0 0 0 0 0 0 0 0 0
13.2485 -2.2988 -0.4201 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0218 -1.6163 -1.0272 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9846 -1.5053 0.0708 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7174 -0.8304 -0.4326 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7621 -0.7908 0.7433 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4636 -0.1517 0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3686 -0.8676 0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4429 -2.2931 0.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0281 -0.2784 0.1846 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1469 -0.3432 1.3698 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7539 0.4451 2.5445 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7409 0.1177 1.2287 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5140 1.4097 0.8590 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9912 2.6346 0.9061 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2265 3.4022 1.9186 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3597 3.3753 -0.3316 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5447 2.5735 -1.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2658 4.4505 -0.5105 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8358 5.3812 -1.4080 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2235 6.6573 -1.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0707 7.0709 0.0556 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8086 7.4868 -2.1922 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8703 8.4824 -2.7223 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7108 8.5528 -2.2409 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1934 9.3612 -3.7369 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0156 3.8499 -0.9902 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1413 4.3759 -0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3038 5.1766 0.6251 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1375 6.6704 0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7517 5.0219 1.1066 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7874 5.5744 2.3908 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7253 5.6982 0.1826 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9757 4.8375 0.1151 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8283 3.8326 -0.8450 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1730 5.6616 -0.2824 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6355 6.5842 0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3125 4.7805 -0.7151 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1199 5.5331 -1.6002 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1619 4.2979 0.4282 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0962 2.8022 0.6101 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2178 2.0817 -0.1072 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4436 2.9369 -0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6100 0.8885 0.7466 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5313 1.3129 1.7018 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2142 -0.1698 -0.1654 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1610 -1.4834 0.6270 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5211 -1.1147 1.9448 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9264 -2.0289 0.6779 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6906 -3.1590 -0.0365 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8094 -4.3580 0.8748 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9963 -5.5314 0.4179 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6320 -6.2630 -0.5879 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5881 -5.1529 0.0154 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6314 -6.3060 0.2563 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5878 -6.5142 1.6416 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2486 -5.8111 -0.1593 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1895 -6.7851 0.2639 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9609 -7.6667 -0.7993 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9043 -6.0537 0.5756 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1095 -7.0937 1.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4674 -5.3344 -0.6731 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0238 -5.9292 -1.8301 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0053 -5.2819 -0.8172 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6773 -6.2023 -1.7674 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7219 -4.4212 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1018 -3.2796 0.6224 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2176 -2.2743 0.9281 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8220 -0.8905 0.5298 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6590 -0.6891 -0.9252 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4793 -3.3040 -1.3054 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9397 -3.0586 -1.1620 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.6563 -4.2710 -1.2009 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2580 -2.3640 0.1182 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.3756 -1.5449 -0.1147 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3257 2.4921 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7150 2.7154 1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8755 1.8445 0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7136 -0.9118 -1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1466 0.7922 -1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6941 -1.8905 1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9486 -3.2993 -0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0287 -2.4602 -1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2746 -0.6413 -1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6195 -2.3218 -1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4164 -0.8880 0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7648 -2.4951 0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2955 -1.4574 -1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0182 0.1754 -0.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6475 -1.8386 1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2662 -0.1632 1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4617 0.8838 0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1095 -2.8979 0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4631 -2.8053 0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9018 -2.3820 1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6220 -0.6581 -0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2247 0.8201 -0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1180 -1.4006 1.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9784 0.8156 3.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4360 -0.1880 3.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3077 1.3092 2.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3416 0.0074 2.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2962 3.9911 -0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8864 2.8722 -2.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5856 2.7026 -1.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4366 1.4798 -1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1914 4.9462 0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6882 8.0134 -1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2329 6.8270 -2.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6038 9.0911 -4.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0043 2.9897 -1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0204 4.2034 -1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3271 4.8633 1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3603 6.7780 -0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4266 7.1410 1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1085 7.1894 0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9320 3.9217 1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3655 4.9196 3.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0583 6.6691 0.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3025 5.8814 -0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1499 4.3305 1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1394 3.1967 -0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8634 6.2439 -1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2536 6.2212 1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2498 7.6197 0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7571 6.7096 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9402 3.9227 -1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2513 6.4323 -1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2101 4.6611 0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7919 4.7437 1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1190 2.4575 0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0787 2.5195 1.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8541 1.7005 -1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2698 2.2535 -0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3524 3.7000 -1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7141 3.3319 0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7280 0.4227 1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0956 1.9808 2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2719 0.0961 -0.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5938 -0.2154 -1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5083 -0.9201 1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6036 -3.1330 -0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.3555 -7.2152 -0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2007 -4.2952 0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8253 -6.0887 2.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2804 -5.6263 -1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5005 -7.3757 1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0734 -5.3898 1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2722 -7.4886 1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0580 -7.9384 0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1120 -6.6670 1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9323 -4.3104 -0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8670 -5.2737 -2.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5260 -5.7299 -2.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9325 -6.4583 -2.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0607 -7.1151 -1.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8013 -4.5568 -0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6492 -3.6998 1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2936 -2.8059 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1464 -2.5499 0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3456 -2.3141 2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7937 -0.7120 0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7322 -1.2683 -1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3529 0.3728 -1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4411 -1.0540 -1.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0675 -2.5678 -2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2399 -4.3043 -1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3206 -2.4786 -2.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0810 -5.0412 -0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5963 -3.0727 0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0798 -2.1613 -0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
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6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
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10 11 1 0 0 0 0
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73 17 1 0 0 0 0
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8 90 1 0 0 0 0
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15102 1 1 0 0 0
16103 1 0 0 0 0
16104 1 0 0 0 0
16105 1 0 0 0 0
17106 1 1 0 0 0
21107 1 1 0 0 0
22108 1 0 0 0 0
22109 1 0 0 0 0
22110 1 0 0 0 0
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27112 1 0 0 0 0
27113 1 0 0 0 0
30114 1 0 0 0 0
31115 1 0 0 0 0
32116 1 0 0 0 0
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34118 1 0 0 0 0
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35121 1 1 0 0 0
36122 1 0 0 0 0
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38125 1 1 0 0 0
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40127 1 6 0 0 0
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41130 1 0 0 0 0
42131 1 6 0 0 0
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78181 1 1 0 0 0
79182 1 0 0 0 0
M END
3D MOL for NP0021889 (Guanidylfungin A)
RDKit 3D
182183 0 0 0 0 0 0 0 0999 V2000
14.8121 2.0133 0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2068 0.7465 1.1779 N 0 0 0 0 0 0 0 0 0 0 0 0
14.3672 -0.2523 0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1502 -0.1135 -0.7678 N 0 0 0 0 0 0 0 0 0 0 0 0
13.7728 -1.5073 0.6805 N 0 0 0 0 0 0 0 0 0 0 0 0
13.2485 -2.2988 -0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0218 -1.6163 -1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9846 -1.5053 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7174 -0.8304 -0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7621 -0.7908 0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4636 -0.1517 0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3686 -0.8676 0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4429 -2.2931 0.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0281 -0.2784 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1469 -0.3432 1.3698 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7539 0.4451 2.5445 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7409 0.1177 1.2287 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5140 1.4097 0.8590 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9912 2.6346 0.9061 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2265 3.4022 1.9186 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3597 3.3753 -0.3316 C 0 0 1 0 0 0 0 0 0 0 0 0
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11 12 2 0
12 13 1 0
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19 21 1 0
21 22 1 0
21 23 1 0
23 24 1 0
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25 27 1 0
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30114 1 0
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75177 1 0
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76179 1 6
77180 1 0
78181 1 1
79182 1 0
M END
3D SDF for NP0021889 (Guanidylfungin A)
Mrv1652307042108023D
182183 0 0 0 0 999 V2000
14.8121 2.0133 0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2068 0.7465 1.1779 N 0 0 0 0 0 0 0 0 0 0 0 0
14.3672 -0.2523 0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1502 -0.1135 -0.7678 N 0 0 0 0 0 0 0 0 0 0 0 0
13.7728 -1.5073 0.6805 N 0 0 0 0 0 0 0 0 0 0 0 0
13.2485 -2.2988 -0.4201 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0218 -1.6163 -1.0272 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9846 -1.5053 0.0708 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7174 -0.8304 -0.4326 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7621 -0.7908 0.7433 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4636 -0.1517 0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3686 -0.8676 0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4429 -2.2931 0.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0281 -0.2784 0.1846 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1469 -0.3432 1.3698 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7539 0.4451 2.5445 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7409 0.1177 1.2287 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5140 1.4097 0.8590 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9912 2.6346 0.9061 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2265 3.4022 1.9186 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3597 3.3753 -0.3316 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5447 2.5735 -1.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2658 4.4505 -0.5105 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8358 5.3812 -1.4080 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2235 6.6573 -1.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0707 7.0709 0.0556 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8086 7.4868 -2.1922 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8703 8.4824 -2.7223 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7108 8.5528 -2.2409 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1934 9.3612 -3.7369 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0156 3.8499 -0.9902 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1413 4.3759 -0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3038 5.1766 0.6251 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1375 6.6704 0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7517 5.0219 1.1066 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.7253 5.6982 0.1826 C 0 0 1 0 0 0 0 0 0 0 0 0
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-7.0962 2.8022 0.6101 C 0 0 1 0 0 0 0 0 0 0 0 0
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-9.4436 2.9369 -0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
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-9.5313 1.3129 1.7018 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.1095 -7.0937 1.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0238 -5.9292 -1.8301 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0053 -5.2819 -0.8172 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6773 -6.2023 -1.7674 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7219 -4.4212 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1018 -3.2796 0.6224 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2176 -2.2743 0.9281 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8220 -0.8905 0.5298 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6590 -0.6891 -0.9252 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.6563 -4.2710 -1.2009 O 0 0 0 0 0 0 0 0 0 0 0 0
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14.3257 2.4921 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7150 2.7154 1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8755 1.8445 0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7136 -0.9118 -1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1466 0.7922 -1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6941 -1.8905 1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9486 -3.2993 -0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0287 -2.4602 -1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2746 -0.6413 -1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6195 -2.3218 -1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4164 -0.8880 0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7648 -2.4951 0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2955 -1.4574 -1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0182 0.1754 -0.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6475 -1.8386 1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2662 -0.1632 1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4617 0.8838 0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1095 -2.8979 0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4631 -2.8053 0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9018 -2.3820 1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6220 -0.6581 -0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2247 0.8201 -0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1180 -1.4006 1.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9784 0.8156 3.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4360 -0.1880 3.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3077 1.3092 2.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3416 0.0074 2.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2962 3.9911 -0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8864 2.8722 -2.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5856 2.7026 -1.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4366 1.4798 -1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1914 4.9462 0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6882 8.0134 -1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2329 6.8270 -2.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6038 9.0911 -4.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0043 2.9897 -1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0204 4.2034 -1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3271 4.8633 1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3603 6.7780 -0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4266 7.1410 1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1085 7.1894 0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9320 3.9217 1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3655 4.9196 3.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0583 6.6691 0.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3025 5.8814 -0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1499 4.3305 1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1394 3.1967 -0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8634 6.2439 -1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2536 6.2212 1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2498 7.6197 0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7571 6.7096 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9402 3.9227 -1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2513 6.4323 -1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2101 4.6611 0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7919 4.7437 1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1190 2.4575 0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0787 2.5195 1.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8541 1.7005 -1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2698 2.2535 -0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3524 3.7000 -1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7141 3.3319 0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7280 0.4227 1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0956 1.9808 2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2719 0.0961 -0.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5938 -0.2154 -1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5083 -0.9201 1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6036 -3.1330 -0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8279 -4.6883 1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3858 -4.0306 1.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9055 -6.2221 1.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3555 -7.2152 -0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2007 -4.2952 0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5932 -4.9861 -1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9143 -7.2203 -0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8253 -6.0887 2.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2804 -5.6263 -1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0980 -4.8386 0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5005 -7.3757 1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7178 -7.6321 -1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0734 -5.3898 1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2722 -7.4886 1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0580 -7.9384 0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1120 -6.6670 1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9323 -4.3104 -0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8670 -5.2737 -2.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5260 -5.7299 -2.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9325 -6.4583 -2.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0607 -7.1151 -1.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8013 -4.5568 -0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6492 -3.6998 1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2936 -2.8059 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1464 -2.5499 0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3456 -2.3141 2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7937 -0.7120 0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7322 -1.2683 -1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3529 0.3728 -1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4411 -1.0540 -1.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0675 -2.5678 -2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2399 -4.3043 -1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3206 -2.4786 -2.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0810 -5.0412 -0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5963 -3.0727 0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0798 -2.1613 -0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 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
7 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 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
23 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 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 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
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46 47 1 0 0 0 0
46 48 1 0 0 0 0
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48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 1 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 2 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
54 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
73 17 1 0 0 0 0
78 51 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
4 83 1 0 0 0 0
4 84 1 0 0 0 0
5 85 1 0 0 0 0
6 86 1 0 0 0 0
6 87 1 0 0 0 0
7 88 1 0 0 0 0
7 89 1 0 0 0 0
8 90 1 0 0 0 0
8 91 1 0 0 0 0
9 92 1 0 0 0 0
9 93 1 0 0 0 0
10 94 1 0 0 0 0
10 95 1 0 0 0 0
11 96 1 0 0 0 0
13 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 1 0 0 0
16103 1 0 0 0 0
16104 1 0 0 0 0
16105 1 0 0 0 0
17106 1 1 0 0 0
21107 1 1 0 0 0
22108 1 0 0 0 0
22109 1 0 0 0 0
22110 1 0 0 0 0
23111 1 1 0 0 0
27112 1 0 0 0 0
27113 1 0 0 0 0
30114 1 0 0 0 0
31115 1 0 0 0 0
32116 1 0 0 0 0
33117 1 1 0 0 0
34118 1 0 0 0 0
34119 1 0 0 0 0
34120 1 0 0 0 0
35121 1 1 0 0 0
36122 1 0 0 0 0
37123 1 0 0 0 0
37124 1 0 0 0 0
38125 1 1 0 0 0
39126 1 0 0 0 0
40127 1 6 0 0 0
41128 1 0 0 0 0
41129 1 0 0 0 0
41130 1 0 0 0 0
42131 1 6 0 0 0
43132 1 0 0 0 0
44133 1 0 0 0 0
44134 1 0 0 0 0
45135 1 0 0 0 0
45136 1 0 0 0 0
46137 1 6 0 0 0
47138 1 0 0 0 0
47139 1 0 0 0 0
47140 1 0 0 0 0
48141 1 1 0 0 0
49142 1 0 0 0 0
50143 1 0 0 0 0
50144 1 0 0 0 0
52145 1 0 0 0 0
54146 1 6 0 0 0
55147 1 0 0 0 0
55148 1 0 0 0 0
56149 1 1 0 0 0
57150 1 0 0 0 0
58151 1 0 0 0 0
58152 1 0 0 0 0
59153 1 6 0 0 0
60154 1 0 0 0 0
61155 1 0 0 0 0
61156 1 0 0 0 0
62157 1 1 0 0 0
63158 1 0 0 0 0
64159 1 1 0 0 0
65160 1 0 0 0 0
65161 1 0 0 0 0
65162 1 0 0 0 0
66163 1 1 0 0 0
67164 1 0 0 0 0
69165 1 0 0 0 0
69166 1 0 0 0 0
69167 1 0 0 0 0
70168 1 0 0 0 0
71169 1 0 0 0 0
71170 1 0 0 0 0
72171 1 0 0 0 0
72172 1 0 0 0 0
73173 1 1 0 0 0
74174 1 0 0 0 0
74175 1 0 0 0 0
74176 1 0 0 0 0
75177 1 0 0 0 0
75178 1 0 0 0 0
76179 1 6 0 0 0
77180 1 0 0 0 0
78181 1 1 0 0 0
79182 1 0 0 0 0
M END
> <DATABASE_ID>
NP0021889
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C(=O)O[C@@]1([H])\C([H])=C([H])/[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]2(O[H])O[C@]([H])(C([H])([H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])\C(=C([H])/C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)[C@@]1([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N\C([H])([H])[H])\N([H])[H])\C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C58H103N3O18/c1-32(16-13-11-12-14-23-61-57(59)60-10)24-37(6)54-36(5)18-15-17-35(4)53(73)39(8)46(66)27-42(63)25-41(62)26-43-28-48(68)55(74)58(76,79-43)31-49(69)34(3)19-21-44(64)38(7)47(67)29-45(65)33(2)20-22-50(40(9)56(75)78-54)77-52(72)30-51(70)71/h16-17,20,22,33-34,36-50,53-55,62-69,73-74,76H,11-15,18-19,21,23-31H2,1-10H3,(H,70,71)(H3,59,60,61)/b22-20-,32-16+,35-17-/t33-,34+,36+,37-,38-,39-,40+,41+,42+,43+,44-,45+,46-,47+,48-,49+,50+,53-,54+,55+,58+/m1/s1
> <INCHI_KEY>
XORCVXSQCSUFAJ-WTYKJMCISA-N
> <FORMULA>
C58H103N3O18
> <MOLECULAR_WEIGHT>
1130.465
> <EXACT_MASS>
1129.723663489
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
182
> <JCHEM_AVERAGE_POLARIZABILITY>
128.36414684566046
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-oxo-3-{[(1S,3S,5S,7R,8R,9S,10Z,14S,15S,18S,19S,20Z,22R,23S,25S,26R,27R,30S,31S,33S,34S,35R)-3,5,7,9,23,25,27,31,33,34,35-undecahydroxy-8,10,14,18,22,26,30-heptamethyl-15-[(2R,4E)-4-methyl-10-[(E)-N''-methylcarbamimidamido]dec-4-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-19-yl]oxy}propanoic acid
> <ALOGPS_LOGP>
1.63
> <JCHEM_LOGP>
1.0433958968331956
> <ALOGPS_LOGS>
-4.33
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.907076621510935
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.374294550228195
> <JCHEM_PKA_STRONGEST_BASIC>
11.966476705382
> <JCHEM_POLAR_SURFACE_AREA>
372.07000000000005
> <JCHEM_REFRACTIVITY>
299.39489999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.30e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-oxo-3-{[(1S,3S,5S,7R,8R,9S,10Z,14S,15S,18S,19S,20Z,22R,23S,25S,26R,27R,30S,31S,33S,34S,35R)-3,5,7,9,23,25,27,31,33,34,35-undecahydroxy-8,10,14,18,22,26,30-heptamethyl-15-[(2R,4E)-4-methyl-10-[(E)-N''-methylcarbamimidamido]dec-4-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-19-yl]oxy}propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021889 (Guanidylfungin A)
RDKit 3D
182183 0 0 0 0 0 0 0 0999 V2000
14.8121 2.0133 0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2068 0.7465 1.1779 N 0 0 0 0 0 0 0 0 0 0 0 0
14.3672 -0.2523 0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1502 -0.1135 -0.7678 N 0 0 0 0 0 0 0 0 0 0 0 0
13.7728 -1.5073 0.6805 N 0 0 0 0 0 0 0 0 0 0 0 0
13.2485 -2.2988 -0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0218 -1.6163 -1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9846 -1.5053 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7174 -0.8304 -0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7621 -0.7908 0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4636 -0.1517 0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3686 -0.8676 0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4429 -2.2931 0.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0281 -0.2784 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1469 -0.3432 1.3698 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7539 0.4451 2.5445 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7409 0.1177 1.2287 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5140 1.4097 0.8590 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9912 2.6346 0.9061 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2265 3.4022 1.9186 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3597 3.3753 -0.3316 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5447 2.5735 -1.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2658 4.4505 -0.5105 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8358 5.3812 -1.4080 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2235 6.6573 -1.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0707 7.0709 0.0556 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8086 7.4868 -2.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8703 8.4824 -2.7223 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7108 8.5528 -2.2409 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1934 9.3612 -3.7369 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0156 3.8499 -0.9902 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1413 4.3759 -0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3038 5.1766 0.6251 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1375 6.6704 0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7517 5.0219 1.1066 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7874 5.5744 2.3908 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7253 5.6982 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9757 4.8375 0.1151 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8283 3.8326 -0.8450 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1730 5.6616 -0.2824 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6355 6.5842 0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3125 4.7805 -0.7151 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1199 5.5331 -1.6002 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1619 4.2979 0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0962 2.8022 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2178 2.0817 -0.1072 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4436 2.9369 -0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6100 0.8885 0.7466 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5313 1.3129 1.7018 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2142 -0.1698 -0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1610 -1.4834 0.6270 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5211 -1.1147 1.9448 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9264 -2.0289 0.6779 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6906 -3.1590 -0.0365 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8094 -4.3580 0.8748 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9963 -5.5314 0.4179 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6320 -6.2630 -0.5879 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5881 -5.1529 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6314 -6.3060 0.2563 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5878 -6.5142 1.6416 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2486 -5.8111 -0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1895 -6.7851 0.2639 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9609 -7.6667 -0.7993 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0021889 (Guanidylfungin A)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 14.812 2.013 0.884 0.00 0.00 C+0 HETATM 2 N UNK 0 14.207 0.747 1.178 0.00 0.00 N+0 HETATM 3 C UNK 0 14.367 -0.252 0.400 0.00 0.00 C+0 HETATM 4 N UNK 0 15.150 -0.114 -0.768 0.00 0.00 N+0 HETATM 5 N UNK 0 13.773 -1.507 0.681 0.00 0.00 N+0 HETATM 6 C UNK 0 13.248 -2.299 -0.420 0.00 0.00 C+0 HETATM 7 C UNK 0 12.022 -1.616 -1.027 0.00 0.00 C+0 HETATM 8 C UNK 0 10.985 -1.505 0.071 0.00 0.00 C+0 HETATM 9 C UNK 0 9.717 -0.830 -0.433 0.00 0.00 C+0 HETATM 10 C UNK 0 8.762 -0.791 0.743 0.00 0.00 C+0 HETATM 11 C UNK 0 7.464 -0.152 0.406 0.00 0.00 C+0 HETATM 12 C UNK 0 6.369 -0.868 0.507 0.00 0.00 C+0 HETATM 13 C UNK 0 6.443 -2.293 0.954 0.00 0.00 C+0 HETATM 14 C UNK 0 5.028 -0.278 0.185 0.00 0.00 C+0 HETATM 15 C UNK 0 4.147 -0.343 1.370 0.00 0.00 C+0 HETATM 16 C UNK 0 4.754 0.445 2.545 0.00 0.00 C+0 HETATM 17 C UNK 0 2.741 0.118 1.229 0.00 0.00 C+0 HETATM 18 O UNK 0 2.514 1.410 0.859 0.00 0.00 O+0 HETATM 19 C UNK 0 2.991 2.635 0.906 0.00 0.00 C+0 HETATM 20 O UNK 0 3.227 3.402 1.919 0.00 0.00 O+0 HETATM 21 C UNK 0 3.360 3.375 -0.332 0.00 0.00 C+0 HETATM 22 C UNK 0 3.545 2.574 -1.553 0.00 0.00 C+0 HETATM 23 C UNK 0 2.266 4.450 -0.510 0.00 0.00 C+0 HETATM 24 O UNK 0 2.836 5.381 -1.408 0.00 0.00 O+0 HETATM 25 C UNK 0 3.224 6.657 -1.110 0.00 0.00 C+0 HETATM 26 O UNK 0 3.071 7.071 0.056 0.00 0.00 O+0 HETATM 27 C UNK 0 3.809 7.487 -2.192 0.00 0.00 C+0 HETATM 28 C UNK 0 2.870 8.482 -2.722 0.00 0.00 C+0 HETATM 29 O UNK 0 1.711 8.553 -2.241 0.00 0.00 O+0 HETATM 30 O UNK 0 3.193 9.361 -3.737 0.00 0.00 O+0 HETATM 31 C UNK 0 1.016 3.850 -0.990 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.141 4.376 -0.604 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.304 5.177 0.625 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.138 6.670 0.342 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.752 5.022 1.107 0.00 0.00 C+0 HETATM 36 O UNK 0 -1.787 5.574 2.391 0.00 0.00 O+0 HETATM 37 C UNK 0 -2.725 5.698 0.183 0.00 0.00 C+0 HETATM 38 C UNK 0 -3.976 4.838 0.115 0.00 0.00 C+0 HETATM 39 O UNK 0 -3.828 3.833 -0.845 0.00 0.00 O+0 HETATM 40 C UNK 0 -5.173 5.662 -0.282 0.00 0.00 C+0 HETATM 41 C UNK 0 -5.636 6.584 0.801 0.00 0.00 C+0 HETATM 42 C UNK 0 -6.313 4.781 -0.715 0.00 0.00 C+0 HETATM 43 O UNK 0 -7.120 5.533 -1.600 0.00 0.00 O+0 HETATM 44 C UNK 0 -7.162 4.298 0.428 0.00 0.00 C+0 HETATM 45 C UNK 0 -7.096 2.802 0.610 0.00 0.00 C+0 HETATM 46 C UNK 0 -8.218 2.082 -0.107 0.00 0.00 C+0 HETATM 47 C UNK 0 -9.444 2.937 -0.262 0.00 0.00 C+0 HETATM 48 C UNK 0 -8.610 0.889 0.747 0.00 0.00 C+0 HETATM 49 O UNK 0 -9.531 1.313 1.702 0.00 0.00 O+0 HETATM 50 C UNK 0 -9.214 -0.170 -0.165 0.00 0.00 C+0 HETATM 51 C UNK 0 -9.161 -1.483 0.627 0.00 0.00 C+0 HETATM 52 O UNK 0 -9.521 -1.115 1.945 0.00 0.00 O+0 HETATM 53 O UNK 0 -7.926 -2.029 0.678 0.00 0.00 O+0 HETATM 54 C UNK 0 -7.691 -3.159 -0.037 0.00 0.00 C+0 HETATM 55 C UNK 0 -7.809 -4.358 0.875 0.00 0.00 C+0 HETATM 56 C UNK 0 -6.996 -5.531 0.418 0.00 0.00 C+0 HETATM 57 O UNK 0 -7.632 -6.263 -0.588 0.00 0.00 O+0 HETATM 58 C UNK 0 -5.588 -5.153 0.015 0.00 0.00 C+0 HETATM 59 C UNK 0 -4.631 -6.306 0.256 0.00 0.00 C+0 HETATM 60 O UNK 0 -4.588 -6.514 1.642 0.00 0.00 O+0 HETATM 61 C UNK 0 -3.249 -5.811 -0.159 0.00 0.00 C+0 HETATM 62 C UNK 0 -2.189 -6.785 0.264 0.00 0.00 C+0 HETATM 63 O UNK 0 -1.961 -7.667 -0.799 0.00 0.00 O+0 HETATM 64 C UNK 0 -0.904 -6.054 0.576 0.00 0.00 C+0 HETATM 65 C UNK 0 0.110 -7.094 1.020 0.00 0.00 C+0 HETATM 66 C UNK 0 -0.467 -5.334 -0.673 0.00 0.00 C+0 HETATM 67 O UNK 0 -1.024 -5.929 -1.830 0.00 0.00 O+0 HETATM 68 C UNK 0 1.005 -5.282 -0.817 0.00 0.00 C+0 HETATM 69 C UNK 0 1.677 -6.202 -1.767 0.00 0.00 C+0 HETATM 70 C UNK 0 1.722 -4.421 -0.105 0.00 0.00 C+0 HETATM 71 C UNK 0 1.102 -3.280 0.622 0.00 0.00 C+0 HETATM 72 C UNK 0 2.218 -2.274 0.928 0.00 0.00 C+0 HETATM 73 C UNK 0 1.822 -0.891 0.530 0.00 0.00 C+0 HETATM 74 C UNK 0 1.659 -0.689 -0.925 0.00 0.00 C+0 HETATM 75 C UNK 0 -8.479 -3.304 -1.305 0.00 0.00 C+0 HETATM 76 C UNK 0 -9.940 -3.059 -1.162 0.00 0.00 C+0 HETATM 77 O UNK 0 -10.656 -4.271 -1.201 0.00 0.00 O+0 HETATM 78 C UNK 0 -10.258 -2.364 0.118 0.00 0.00 C+0 HETATM 79 O UNK 0 -11.376 -1.545 -0.115 0.00 0.00 O+0 HETATM 80 H UNK 0 14.326 2.492 0.006 0.00 0.00 H+0 HETATM 81 H UNK 0 14.715 2.715 1.730 0.00 0.00 H+0 HETATM 82 H UNK 0 15.876 1.845 0.581 0.00 0.00 H+0 HETATM 83 H UNK 0 15.714 -0.912 -1.096 0.00 0.00 H+0 HETATM 84 H UNK 0 15.147 0.792 -1.278 0.00 0.00 H+0 HETATM 85 H UNK 0 13.694 -1.891 1.645 0.00 0.00 H+0 HETATM 86 H UNK 0 12.949 -3.299 -0.051 0.00 0.00 H+0 HETATM 87 H UNK 0 14.029 -2.460 -1.205 0.00 0.00 H+0 HETATM 88 H UNK 0 12.275 -0.641 -1.445 0.00 0.00 H+0 HETATM 89 H UNK 0 11.620 -2.322 -1.781 0.00 0.00 H+0 HETATM 90 H UNK 0 11.416 -0.888 0.883 0.00 0.00 H+0 HETATM 91 H UNK 0 10.765 -2.495 0.513 0.00 0.00 H+0 HETATM 92 H UNK 0 9.296 -1.457 -1.243 0.00 0.00 H+0 HETATM 93 H UNK 0 10.018 0.175 -0.775 0.00 0.00 H+0 HETATM 94 H UNK 0 8.648 -1.839 1.082 0.00 0.00 H+0 HETATM 95 H UNK 0 9.266 -0.163 1.532 0.00 0.00 H+0 HETATM 96 H UNK 0 7.462 0.884 0.087 0.00 0.00 H+0 HETATM 97 H UNK 0 7.109 -2.898 0.278 0.00 0.00 H+0 HETATM 98 H UNK 0 5.463 -2.805 0.899 0.00 0.00 H+0 HETATM 99 H UNK 0 6.902 -2.382 1.969 0.00 0.00 H+0 HETATM 100 H UNK 0 4.622 -0.658 -0.748 0.00 0.00 H+0 HETATM 101 H UNK 0 5.225 0.820 -0.009 0.00 0.00 H+0 HETATM 102 H UNK 0 4.118 -1.401 1.764 0.00 0.00 H+0 HETATM 103 H UNK 0 3.978 0.816 3.216 0.00 0.00 H+0 HETATM 104 H UNK 0 5.436 -0.188 3.132 0.00 0.00 H+0 HETATM 105 H UNK 0 5.308 1.309 2.121 0.00 0.00 H+0 HETATM 106 H UNK 0 2.342 0.007 2.311 0.00 0.00 H+0 HETATM 107 H UNK 0 4.296 3.991 -0.186 0.00 0.00 H+0 HETATM 108 H UNK 0 2.886 2.872 -2.405 0.00 0.00 H+0 HETATM 109 H UNK 0 4.586 2.703 -1.986 0.00 0.00 H+0 HETATM 110 H UNK 0 3.437 1.480 -1.454 0.00 0.00 H+0 HETATM 111 H UNK 0 2.191 4.946 0.477 0.00 0.00 H+0 HETATM 112 H UNK 0 4.688 8.013 -1.744 0.00 0.00 H+0 HETATM 113 H UNK 0 4.233 6.827 -2.978 0.00 0.00 H+0 HETATM 114 H UNK 0 3.604 9.091 -4.613 0.00 0.00 H+0 HETATM 115 H UNK 0 1.004 2.990 -1.650 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.020 4.203 -1.233 0.00 0.00 H+0 HETATM 117 H UNK 0 0.327 4.863 1.459 0.00 0.00 H+0 HETATM 118 H UNK 0 0.360 6.778 -0.649 0.00 0.00 H+0 HETATM 119 H UNK 0 0.427 7.141 1.156 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.109 7.189 0.252 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.932 3.922 1.194 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.365 4.920 3.029 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.058 6.669 0.631 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.303 5.881 -0.822 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.150 4.330 1.090 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.139 3.197 -0.484 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.863 6.244 -1.192 0.00 0.00 H+0 HETATM 128 H UNK 0 -5.254 6.221 1.766 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.250 7.620 0.626 0.00 0.00 H+0 HETATM 130 H UNK 0 -6.757 6.710 0.817 0.00 0.00 H+0 HETATM 131 H UNK 0 -5.940 3.923 -1.322 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.251 6.432 -1.200 0.00 0.00 H+0 HETATM 133 H UNK 0 -8.210 4.661 0.339 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.792 4.744 1.395 0.00 0.00 H+0 HETATM 135 H UNK 0 -6.119 2.458 0.197 0.00 0.00 H+0 HETATM 136 H UNK 0 -7.079 2.519 1.691 0.00 0.00 H+0 HETATM 137 H UNK 0 -7.854 1.700 -1.085 0.00 0.00 H+0 HETATM 138 H UNK 0 -10.270 2.253 -0.593 0.00 0.00 H+0 HETATM 139 H UNK 0 -9.352 3.700 -1.054 0.00 0.00 H+0 HETATM 140 H UNK 0 -9.714 3.332 0.719 0.00 0.00 H+0 HETATM 141 H UNK 0 -7.728 0.423 1.222 0.00 0.00 H+0 HETATM 142 H UNK 0 -9.096 1.981 2.257 0.00 0.00 H+0 HETATM 143 H UNK 0 -10.272 0.096 -0.346 0.00 0.00 H+0 HETATM 144 H UNK 0 -8.594 -0.215 -1.062 0.00 0.00 H+0 HETATM 145 H UNK 0 -10.508 -0.920 1.912 0.00 0.00 H+0 HETATM 146 H UNK 0 -6.604 -3.133 -0.351 0.00 0.00 H+0 HETATM 147 H UNK 0 -8.828 -4.688 1.058 0.00 0.00 H+0 HETATM 148 H UNK 0 -7.386 -4.031 1.866 0.00 0.00 H+0 HETATM 149 H UNK 0 -6.906 -6.222 1.290 0.00 0.00 H+0 HETATM 150 H UNK 0 -7.356 -7.215 -0.579 0.00 0.00 H+0 HETATM 151 H UNK 0 -5.201 -4.295 0.573 0.00 0.00 H+0 HETATM 152 H UNK 0 -5.593 -4.986 -1.089 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.914 -7.220 -0.300 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.825 -6.089 2.076 0.00 0.00 H+0 HETATM 155 H UNK 0 -3.280 -5.626 -1.235 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.098 -4.839 0.383 0.00 0.00 H+0 HETATM 157 H UNK 0 -2.501 -7.376 1.148 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.718 -7.632 -1.442 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.073 -5.390 1.438 0.00 0.00 H+0 HETATM 160 H UNK 0 -0.272 -7.489 1.995 0.00 0.00 H+0 HETATM 161 H UNK 0 0.058 -7.938 0.300 0.00 0.00 H+0 HETATM 162 H UNK 0 1.112 -6.667 1.139 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.932 -4.310 -0.628 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.867 -5.274 -2.561 0.00 0.00 H+0 HETATM 165 H UNK 0 2.526 -5.730 -2.303 0.00 0.00 H+0 HETATM 166 H UNK 0 0.933 -6.458 -2.576 0.00 0.00 H+0 HETATM 167 H UNK 0 2.061 -7.115 -1.266 0.00 0.00 H+0 HETATM 168 H UNK 0 2.801 -4.557 -0.050 0.00 0.00 H+0 HETATM 169 H UNK 0 0.649 -3.700 1.535 0.00 0.00 H+0 HETATM 170 H UNK 0 0.294 -2.806 0.036 0.00 0.00 H+0 HETATM 171 H UNK 0 3.146 -2.550 0.407 0.00 0.00 H+0 HETATM 172 H UNK 0 2.346 -2.314 2.030 0.00 0.00 H+0 HETATM 173 H UNK 0 0.794 -0.712 0.984 0.00 0.00 H+0 HETATM 174 H UNK 0 0.732 -1.268 -1.225 0.00 0.00 H+0 HETATM 175 H UNK 0 1.353 0.373 -1.093 0.00 0.00 H+0 HETATM 176 H UNK 0 2.441 -1.054 -1.583 0.00 0.00 H+0 HETATM 177 H UNK 0 -8.068 -2.568 -2.031 0.00 0.00 H+0 HETATM 178 H UNK 0 -8.240 -4.304 -1.726 0.00 0.00 H+0 HETATM 179 H UNK 0 -10.321 -2.479 -2.046 0.00 0.00 H+0 HETATM 180 H UNK 0 -10.081 -5.041 -0.957 0.00 0.00 H+0 HETATM 181 H UNK 0 -10.596 -3.073 0.932 0.00 0.00 H+0 HETATM 182 H UNK 0 -12.080 -2.161 -0.483 0.00 0.00 H+0 CONECT 1 2 80 81 82 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 83 84 CONECT 5 3 6 85 CONECT 6 5 7 86 87 CONECT 7 6 8 88 89 CONECT 8 7 9 90 91 CONECT 9 8 10 92 93 CONECT 10 9 11 94 95 CONECT 11 10 12 96 CONECT 12 11 13 14 CONECT 13 12 97 98 99 CONECT 14 12 15 100 101 CONECT 15 14 16 17 102 CONECT 16 15 103 104 105 CONECT 17 15 18 73 106 CONECT 18 17 19 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 23 107 CONECT 22 21 108 109 110 CONECT 23 21 24 31 111 CONECT 24 23 25 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 112 113 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 114 CONECT 31 23 32 115 CONECT 32 31 33 116 CONECT 33 32 34 35 117 CONECT 34 33 118 119 120 CONECT 35 33 36 37 121 CONECT 36 35 122 CONECT 37 35 38 123 124 CONECT 38 37 39 40 125 CONECT 39 38 126 CONECT 40 38 41 42 127 CONECT 41 40 128 129 130 CONECT 42 40 43 44 131 CONECT 43 42 132 CONECT 44 42 45 133 134 CONECT 45 44 46 135 136 CONECT 46 45 47 48 137 CONECT 47 46 138 139 140 CONECT 48 46 49 50 141 CONECT 49 48 142 CONECT 50 48 51 143 144 CONECT 51 50 52 53 78 CONECT 52 51 145 CONECT 53 51 54 CONECT 54 53 55 75 146 CONECT 55 54 56 147 148 CONECT 56 55 57 58 149 CONECT 57 56 150 CONECT 58 56 59 151 152 CONECT 59 58 60 61 153 CONECT 60 59 154 CONECT 61 59 62 155 156 CONECT 62 61 63 64 157 CONECT 63 62 158 CONECT 64 62 65 66 159 CONECT 65 64 160 161 162 CONECT 66 64 67 68 163 CONECT 67 66 164 CONECT 68 66 69 70 CONECT 69 68 165 166 167 CONECT 70 68 71 168 CONECT 71 70 72 169 170 CONECT 72 71 73 171 172 CONECT 73 72 74 17 173 CONECT 74 73 174 175 176 CONECT 75 54 76 177 178 CONECT 76 75 77 78 179 CONECT 77 76 180 CONECT 78 76 79 51 181 CONECT 79 78 182 CONECT 80 1 CONECT 81 1 CONECT 82 1 CONECT 83 4 CONECT 84 4 CONECT 85 5 CONECT 86 6 CONECT 87 6 CONECT 88 7 CONECT 89 7 CONECT 90 8 CONECT 91 8 CONECT 92 9 CONECT 93 9 CONECT 94 10 CONECT 95 10 CONECT 96 11 CONECT 97 13 CONECT 98 13 CONECT 99 13 CONECT 100 14 CONECT 101 14 CONECT 102 15 CONECT 103 16 CONECT 104 16 CONECT 105 16 CONECT 106 17 CONECT 107 21 CONECT 108 22 CONECT 109 22 CONECT 110 22 CONECT 111 23 CONECT 112 27 CONECT 113 27 CONECT 114 30 CONECT 115 31 CONECT 116 32 CONECT 117 33 CONECT 118 34 CONECT 119 34 CONECT 120 34 CONECT 121 35 CONECT 122 36 CONECT 123 37 CONECT 124 37 CONECT 125 38 CONECT 126 39 CONECT 127 40 CONECT 128 41 CONECT 129 41 CONECT 130 41 CONECT 131 42 CONECT 132 43 CONECT 133 44 CONECT 134 44 CONECT 135 45 CONECT 136 45 CONECT 137 46 CONECT 138 47 CONECT 139 47 CONECT 140 47 CONECT 141 48 CONECT 142 49 CONECT 143 50 CONECT 144 50 CONECT 145 52 CONECT 146 54 CONECT 147 55 CONECT 148 55 CONECT 149 56 CONECT 150 57 CONECT 151 58 CONECT 152 58 CONECT 153 59 CONECT 154 60 CONECT 155 61 CONECT 156 61 CONECT 157 62 CONECT 158 63 CONECT 159 64 CONECT 160 65 CONECT 161 65 CONECT 162 65 CONECT 163 66 CONECT 164 67 CONECT 165 69 CONECT 166 69 CONECT 167 69 CONECT 168 70 CONECT 169 71 CONECT 170 71 CONECT 171 72 CONECT 172 72 CONECT 173 73 CONECT 174 74 CONECT 175 74 CONECT 176 74 CONECT 177 75 CONECT 178 75 CONECT 179 76 CONECT 180 77 CONECT 181 78 CONECT 182 79 MASTER 0 0 0 0 0 0 0 0 182 0 366 0 END SMILES for NP0021889 (Guanidylfungin A)[H]OC(=O)C([H])([H])C(=O)O[C@@]1([H])\C([H])=C([H])/[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]2(O[H])O[C@]([H])(C([H])([H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])\C(=C([H])/C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)[C@@]1([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N\C([H])([H])[H])\N([H])[H])\C([H])([H])[H])C([H])([H])[H] INCHI for NP0021889 (Guanidylfungin A)InChI=1S/C58H103N3O18/c1-32(16-13-11-12-14-23-61-57(59)60-10)24-37(6)54-36(5)18-15-17-35(4)53(73)39(8)46(66)27-42(63)25-41(62)26-43-28-48(68)55(74)58(76,79-43)31-49(69)34(3)19-21-44(64)38(7)47(67)29-45(65)33(2)20-22-50(40(9)56(75)78-54)77-52(72)30-51(70)71/h16-17,20,22,33-34,36-50,53-55,62-69,73-74,76H,11-15,18-19,21,23-31H2,1-10H3,(H,70,71)(H3,59,60,61)/b22-20-,32-16+,35-17-/t33-,34+,36+,37-,38-,39-,40+,41+,42+,43+,44-,45+,46-,47+,48-,49+,50+,53-,54+,55+,58+/m1/s1 3D Structure for NP0021889 (Guanidylfungin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C58H103N3O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1130.4650 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1129.72366 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-oxo-3-{[(1S,3S,5S,7R,8R,9S,10Z,14S,15S,18S,19S,20Z,22R,23S,25S,26R,27R,30S,31S,33S,34S,35R)-3,5,7,9,23,25,27,31,33,34,35-undecahydroxy-8,10,14,18,22,26,30-heptamethyl-15-[(2R,4E)-4-methyl-10-[(E)-N''-methylcarbamimidamido]dec-4-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-19-yl]oxy}propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-oxo-3-{[(1S,3S,5S,7R,8R,9S,10Z,14S,15S,18S,19S,20Z,22R,23S,25S,26R,27R,30S,31S,33S,34S,35R)-3,5,7,9,23,25,27,31,33,34,35-undecahydroxy-8,10,14,18,22,26,30-heptamethyl-15-[(2R,4E)-4-methyl-10-[(E)-N''-methylcarbamimidamido]dec-4-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-19-yl]oxy}propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CN=C(N)NCCCCC\C=C(/C)CC(C)C1OC(=O)C(C)C(OC(=O)CC(O)=O)\C=C/C(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(O)C2O)CC(O)CC(O)CC(O)C(C)C(O)\C(C)=C/CCC1C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C58H103N3O18/c1-32(16-13-11-12-14-23-61-57(59)60-10)24-37(6)54-36(5)18-15-17-35(4)53(73)39(8)46(66)27-42(63)25-41(62)26-43-28-48(68)55(74)58(76,79-43)31-49(69)34(3)19-21-44(64)38(7)47(67)29-45(65)33(2)20-22-50(40(9)56(75)78-54)77-52(72)30-51(70)71/h16-17,20,22,33-34,36-50,53-55,62-69,73-74,76H,11-15,18-19,21,23-31H2,1-10H3,(H,70,71)(H3,59,60,61)/b22-20-,32-16+,35-17- | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XORCVXSQCSUFAJ-WTYKJMCISA-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 | NPA020905 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 57261103 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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