Showing NP-Card for Guanidylfungin B (NP0021890)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:08:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:37:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021890 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Guanidylfungin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Guanidylfungin B is found in Streptomyces. Guanidylfungin B was first documented in 1984 (PMID: 6548736). Based on a literature review very few articles have been published on 3-{[(10Z,20Z)-15-[(4E)-10-carbamimidamido-4-methyldec-4-en-2-yl]-3,5,7,9,23,25,27,31,33,34,35-undecahydroxy-8,10,14,18,22,26,30-heptamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]Heptatriaconta-10,20-dien-19-yl]oxy}-3-oxopropanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021890 (Guanidylfungin B)
Mrv1652307042108023D
179180 0 0 0 0 999 V2000
2.3909 -6.4926 -1.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7189 -5.1594 -0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3010 -4.2838 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2674 -2.8517 -0.3960 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0503 -1.9783 0.7920 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3079 -1.3765 1.3813 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3962 -2.3578 1.5039 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5873 -0.0609 0.7300 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9855 0.4150 0.7000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6309 0.5913 2.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8839 -0.2294 -0.3317 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2561 0.3331 -0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4778 1.7780 -0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2979 -0.4399 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6947 0.1028 0.0664 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5712 -0.5450 -0.9704 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6804 -2.0239 -0.8188 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2712 -2.4345 0.5168 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6686 -1.8637 0.6845 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5546 -2.3316 -0.3569 N 0 0 0 0 0 0 0 0 0 0 0 0
14.6171 -1.6525 -0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5127 -2.0726 -1.6648 N 0 0 0 0 0 0 0 0 0 0 0 0
14.9076 -0.4539 0.0432 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6315 0.8447 1.2124 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5554 2.1777 1.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6908 2.8669 2.4051 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2887 3.0333 0.1384 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4979 3.9069 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1293 3.9874 0.3706 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9534 4.3013 1.7338 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1142 5.5829 2.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4419 6.4955 1.5093 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8908 5.8467 3.7237 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1658 7.2732 3.9598 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2192 7.7875 3.5356 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2591 8.0452 4.6477 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1112 3.4265 -0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8391 4.1141 -1.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8305 5.5978 -1.0941 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2597 6.1931 -1.9575 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1436 6.1584 -1.6199 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0520 6.4568 -2.9800 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3092 5.2480 -1.4315 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5089 4.7491 -0.0306 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7751 5.4889 0.9082 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9618 4.8058 0.4221 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3314 6.1864 0.9161 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9283 4.3916 -0.6400 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3826 3.5072 -1.5568 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1498 3.7803 0.0615 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6890 2.6467 -0.7571 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1976 1.5142 0.1174 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9094 2.1582 1.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1795 0.6313 -0.6308 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.3259 0.3840 0.1163 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5693 -0.5640 -1.2464 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2010 -1.6918 -0.3528 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9774 -1.4078 0.2984 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9356 -2.7768 -1.1820 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5719 -3.9279 -0.5547 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2779 -3.8899 0.1851 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5774 -5.2496 0.1098 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4958 -6.2963 0.1337 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8229 -5.3102 -1.2191 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7506 -6.3485 -1.2229 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7633 -7.1145 -0.0583 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3713 -5.8183 -1.5512 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7028 -5.3296 -0.3059 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0888 -6.3877 0.3406 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6062 -4.3011 -0.5789 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2834 -3.0333 -0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4275 -4.7923 -1.5470 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5595 -3.9961 -2.6882 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7306 -4.4239 0.2748 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0284 -3.3716 1.3080 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.2373 -3.7168 1.9416 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1934 -1.9965 0.7234 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9310 -1.0963 1.7844 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9592 -6.4576 -2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0319 -6.7611 -0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5690 -7.2358 -1.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8128 -4.6619 0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5541 -2.5411 -1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2738 -2.5642 -0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3572 -1.1202 0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4907 -2.5465 1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0054 -1.1201 2.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5626 -3.0419 0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3497 -1.9383 1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1035 -3.0611 2.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2949 -0.2103 -0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8986 1.4871 0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8372 1.6451 2.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6295 0.0833 2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9536 0.2200 2.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5336 0.0351 -1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8739 -1.3283 -0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2028 1.9770 -1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9576 2.2835 0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5608 2.3191 -0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0984 -1.4985 0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1172 -0.0964 1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6426 1.2073 -0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5675 -0.0950 -1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0880 -0.3492 -1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6938 -2.4955 -0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3498 -2.4498 -1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3309 -3.5285 0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6055 -2.0496 1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0568 -2.2320 1.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6349 -0.7565 0.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7899 -3.0641 -1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8870 -1.3909 -2.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7506 -0.4054 0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2785 0.3622 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0382 2.4469 -0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1471 4.0920 0.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1221 3.3481 -0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1561 4.8152 -0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3625 4.9211 -0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6217 5.2211 4.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1528 5.6095 4.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1645 8.8408 4.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4776 2.4416 0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4595 3.6387 -1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7249 6.0126 -0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1555 6.8062 -2.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8752 5.4146 -2.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8893 6.9261 -1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3648 7.1436 -1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9189 5.6128 -3.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3184 4.4181 -2.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2262 5.8629 -1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1974 3.7026 0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9657 6.4319 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0865 4.1256 1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4141 6.1547 1.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7201 6.4053 1.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1603 6.9008 0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3148 5.2521 -1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6764 3.7141 -2.4902 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8764 3.4181 1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9174 4.5622 0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5435 2.9984 -1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.3152 0.9612 0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8039 1.5307 1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2523 2.1132 2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2780 3.1678 1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.1504 0.4108 -0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.3944 -3.6628 1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8914 -5.3204 0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2184 -7.2409 -0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0774 -4.2009 0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3091 -2.3219 -0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0084 -5.7631 -1.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6883 -4.5278 -3.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5503 -5.3670 0.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5910 -4.5292 -0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2502 -3.4200 2.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0808 -4.2668 2.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2525 -1.9275 0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3679 -1.5079 2.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 5 1 0 0 0 0
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6 7 1 0 0 0 0
6 8 1 0 0 0 0
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9 11 1 0 0 0 0
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15 16 1 0 0 0 0
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17 18 1 0 0 0 0
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19 20 1 0 0 0 0
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6 87 1 1 0 0 0
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7 90 1 0 0 0 0
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9 92 1 6 0 0 0
10 93 1 0 0 0 0
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11 96 1 0 0 0 0
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13 98 1 0 0 0 0
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15102 1 0 0 0 0
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19111 1 0 0 0 0
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23115 1 0 0 0 0
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41130 1 1 0 0 0
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78179 1 0 0 0 0
M END
3D MOL for NP0021890 (Guanidylfungin B)
RDKit 3D
179180 0 0 0 0 0 0 0 0999 V2000
2.3909 -6.4926 -1.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7189 -5.1594 -0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3010 -4.2838 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2674 -2.8517 -0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0503 -1.9783 0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3079 -1.3765 1.3813 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3962 -2.3578 1.5039 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5873 -0.0609 0.7300 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9855 0.4150 0.7000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6309 0.5913 2.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8839 -0.2294 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2561 0.3331 -0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4778 1.7780 -0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2979 -0.4399 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6947 0.1028 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5712 -0.5450 -0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6804 -2.0239 -0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2712 -2.4345 0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6686 -1.8637 0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5546 -2.3316 -0.3569 N 0 0 0 0 0 0 0 0 0 0 0 0
14.6171 -1.6525 -0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5127 -2.0726 -1.6648 N 0 0 0 0 0 0 0 0 0 0 0 0
14.9076 -0.4539 0.0432 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6315 0.8447 1.2124 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5554 2.1777 1.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1142 5.5829 2.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4419 6.4955 1.5093 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8908 5.8467 3.7237 C 0 0 0 0 0 0 0 0 0 0 0 0
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6 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
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14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 2 3
21 22 1 0
21 23 1 0
8 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
27 29 1 0
29 30 1 0
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72 2 1 0
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15102 1 0
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33121 1 0
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36123 1 0
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38125 1 0
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40127 1 0
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42131 1 0
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45135 1 0
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72172 1 6
73173 1 0
74174 1 0
74175 1 0
75176 1 1
76177 1 0
77178 1 6
78179 1 0
M END
3D SDF for NP0021890 (Guanidylfungin B)
Mrv1652307042108023D
179180 0 0 0 0 999 V2000
2.3909 -6.4926 -1.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7189 -5.1594 -0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3010 -4.2838 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2674 -2.8517 -0.3960 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0503 -1.9783 0.7920 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3079 -1.3765 1.3813 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3962 -2.3578 1.5039 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5873 -0.0609 0.7300 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9855 0.4150 0.7000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6309 0.5913 2.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8839 -0.2294 -0.3317 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2561 0.3331 -0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4778 1.7780 -0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2979 -0.4399 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6947 0.1028 0.0664 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5712 -0.5450 -0.9704 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6804 -2.0239 -0.8188 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2712 -2.4345 0.5168 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6686 -1.8637 0.6845 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5546 -2.3316 -0.3569 N 0 0 0 0 0 0 0 0 0 0 0 0
14.6171 -1.6525 -0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5127 -2.0726 -1.6648 N 0 0 0 0 0 0 0 0 0 0 0 0
14.9076 -0.4539 0.0432 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6315 0.8447 1.2124 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5554 2.1777 1.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6908 2.8669 2.4051 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2887 3.0333 0.1384 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4979 3.9069 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1293 3.9874 0.3706 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9534 4.3013 1.7338 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1142 5.5829 2.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4419 6.4955 1.5093 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8908 5.8467 3.7237 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1658 7.2732 3.9598 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2192 7.7875 3.5356 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2591 8.0452 4.6477 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1112 3.4265 -0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.3314 6.1864 0.9161 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8229 -5.3102 -1.2191 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.2834 -3.0333 -0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4275 -4.7923 -1.5470 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5595 -3.9961 -2.6882 O 0 0 0 0 0 0 0 0 0 0 0 0
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-10.2373 -3.7168 1.9416 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.9592 -6.4576 -2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5690 -7.2358 -1.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8128 -4.6619 0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5541 -2.5411 -1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2738 -2.5642 -0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3572 -1.1202 0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4907 -2.5465 1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0054 -1.1201 2.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5626 -3.0419 0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3497 -1.9383 1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1035 -3.0611 2.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2949 -0.2103 -0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8986 1.4871 0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8372 1.6451 2.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6295 0.0833 2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9536 0.2200 2.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5336 0.0351 -1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8739 -1.3283 -0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2028 1.9770 -1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9576 2.2835 0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5608 2.3191 -0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0984 -1.4985 0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1172 -0.0964 1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6426 1.2073 -0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5675 -0.0950 -1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0880 -0.3492 -1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6938 -2.4955 -0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3498 -2.4498 -1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3309 -3.5285 0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6055 -2.0496 1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0568 -2.2320 1.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6349 -0.7565 0.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7899 -3.0641 -1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8870 -1.3909 -2.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7506 -0.4054 0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2785 0.3622 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0382 2.4469 -0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1471 4.0920 0.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1221 3.3481 -0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1561 4.8152 -0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3625 4.9211 -0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6217 5.2211 4.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1528 5.6095 4.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1645 8.8408 4.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4776 2.4416 0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4595 3.6387 -1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7249 6.0126 -0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1555 6.8062 -2.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8752 5.4146 -2.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8893 6.9261 -1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3648 7.1436 -1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9189 5.6128 -3.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3184 4.4181 -2.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2262 5.8629 -1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1974 3.7026 0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9657 6.4319 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0865 4.1256 1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4141 6.1547 1.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7201 6.4053 1.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1603 6.9008 0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3148 5.2521 -1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6764 3.7141 -2.4902 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8764 3.4181 1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9174 4.5622 0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5435 2.9984 -1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8798 2.2428 -1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3152 0.9612 0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8039 1.5307 1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2523 2.1132 2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2780 3.1678 1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5405 1.2790 -1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1504 0.4108 -0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6564 -0.2398 -1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2580 -0.9518 -2.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0749 -1.3374 1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4507 -4.6981 -1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5824 -3.1782 -0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3944 -3.6628 1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8914 -5.3204 0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6715 -6.6264 -0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4274 -4.3169 -1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6224 -5.5133 -1.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0094 -7.0820 -2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3793 -6.6566 0.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8033 -6.6946 -1.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4800 -5.0296 -2.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4356 -4.8355 0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2184 -7.2409 -0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0774 -4.2009 0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3091 -2.3219 -0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3378 -3.1687 -1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7582 -2.5377 -1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0084 -5.7631 -1.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6883 -4.5278 -3.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5503 -5.3670 0.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5910 -4.5292 -0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2502 -3.4200 2.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0808 -4.2668 2.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2525 -1.9275 0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3679 -1.5079 2.5959 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
4 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
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 3 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
8 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
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
29 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 1 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
60 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
75 77 1 0 0 0 0
77 78 1 0 0 0 0
72 2 1 0 0 0 0
77 57 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
3 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
5 86 1 0 0 0 0
6 87 1 1 0 0 0
7 88 1 0 0 0 0
7 89 1 0 0 0 0
7 90 1 0 0 0 0
8 91 1 6 0 0 0
9 92 1 6 0 0 0
10 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
11 97 1 0 0 0 0
13 98 1 0 0 0 0
13 99 1 0 0 0 0
13100 1 0 0 0 0
14101 1 0 0 0 0
15102 1 0 0 0 0
15103 1 0 0 0 0
16104 1 0 0 0 0
16105 1 0 0 0 0
17106 1 0 0 0 0
17107 1 0 0 0 0
18108 1 0 0 0 0
18109 1 0 0 0 0
19110 1 0 0 0 0
19111 1 0 0 0 0
22112 1 0 0 0 0
22113 1 0 0 0 0
23114 1 0 0 0 0
23115 1 0 0 0 0
27116 1 6 0 0 0
28117 1 0 0 0 0
28118 1 0 0 0 0
28119 1 0 0 0 0
29120 1 6 0 0 0
33121 1 0 0 0 0
33122 1 0 0 0 0
36123 1 0 0 0 0
37124 1 0 0 0 0
38125 1 0 0 0 0
39126 1 1 0 0 0
40127 1 0 0 0 0
40128 1 0 0 0 0
40129 1 0 0 0 0
41130 1 1 0 0 0
42131 1 0 0 0 0
43132 1 0 0 0 0
43133 1 0 0 0 0
44134 1 6 0 0 0
45135 1 0 0 0 0
46136 1 1 0 0 0
47137 1 0 0 0 0
47138 1 0 0 0 0
47139 1 0 0 0 0
48140 1 6 0 0 0
49141 1 0 0 0 0
50142 1 0 0 0 0
50143 1 0 0 0 0
51144 1 0 0 0 0
51145 1 0 0 0 0
52146 1 1 0 0 0
53147 1 0 0 0 0
53148 1 0 0 0 0
53149 1 0 0 0 0
54150 1 6 0 0 0
55151 1 0 0 0 0
56152 1 0 0 0 0
56153 1 0 0 0 0
58154 1 0 0 0 0
60155 1 6 0 0 0
61156 1 0 0 0 0
61157 1 0 0 0 0
62158 1 1 0 0 0
63159 1 0 0 0 0
64160 1 0 0 0 0
64161 1 0 0 0 0
65162 1 6 0 0 0
66163 1 0 0 0 0
67164 1 0 0 0 0
67165 1 0 0 0 0
68166 1 1 0 0 0
69167 1 0 0 0 0
70168 1 1 0 0 0
71169 1 0 0 0 0
71170 1 0 0 0 0
71171 1 0 0 0 0
72172 1 6 0 0 0
73173 1 0 0 0 0
74174 1 0 0 0 0
74175 1 0 0 0 0
75176 1 1 0 0 0
76177 1 0 0 0 0
77178 1 6 0 0 0
78179 1 0 0 0 0
M END
> <DATABASE_ID>
NP0021890
> <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=C(N([H])[H])N([H])[H])\C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C57H101N3O18/c1-31(15-12-10-11-13-22-60-56(58)59)23-36(6)53-35(5)17-14-16-34(4)52(72)38(8)45(65)26-41(62)24-40(61)25-42-27-47(67)54(73)57(75,78-42)30-48(68)33(3)18-20-43(63)37(7)46(66)28-44(64)32(2)19-21-49(39(9)55(74)77-53)76-51(71)29-50(69)70/h15-16,19,21,32-33,35-49,52-54,61-68,72-73,75H,10-14,17-18,20,22-30H2,1-9H3,(H,69,70)(H4,58,59,60)/b21-19-,31-15+,34-16-/t32-,33-,35-,36+,37+,38+,39-,40+,41+,42+,43+,44+,45-,46-,47+,48-,49-,52+,53-,54-,57+/m1/s1
> <INCHI_KEY>
DVNBCGGJVDKDQA-RWVQVBPASA-N
> <FORMULA>
C57H101N3O18
> <MOLECULAR_WEIGHT>
1116.438
> <EXACT_MASS>
1115.708013424
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
179
> <JCHEM_AVERAGE_POLARIZABILITY>
124.86035343417718
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[(1S,3S,5S,7R,8S,9R,10Z,14R,15R,18R,19R,20Z,22R,23S,25R,26S,27S,30R,31R,33S,34R,35S)-15-[(2S,4E)-10-[(diaminomethylidene)amino]-4-methyldec-4-en-2-yl]-3,5,7,9,23,25,27,31,33,34,35-undecahydroxy-8,10,14,18,22,26,30-heptamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-19-yl]oxy}-3-oxopropanoic acid
> <ALOGPS_LOGP>
1.53
> <JCHEM_LOGP>
0.7657639328655292
> <ALOGPS_LOGS>
-4.35
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.88354592428444
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4643773356510232
> <JCHEM_PKA_STRONGEST_BASIC>
11.790951357971778
> <JCHEM_POLAR_SURFACE_AREA>
386.06000000000006
> <JCHEM_REFRACTIVITY>
294.6203
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.04e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(1S,3S,5S,7R,8S,9R,10Z,14R,15R,18R,19R,20Z,22R,23S,25R,26S,27S,30R,31R,33S,34R,35S)-15-[(2S,4E)-10-[(diaminomethylidene)amino]-4-methyldec-4-en-2-yl]-3,5,7,9,23,25,27,31,33,34,35-undecahydroxy-8,10,14,18,22,26,30-heptamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-19-yl]oxy}-3-oxopropanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021890 (Guanidylfungin B)
RDKit 3D
179180 0 0 0 0 0 0 0 0999 V2000
2.3909 -6.4926 -1.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7189 -5.1594 -0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3010 -4.2838 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2674 -2.8517 -0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0503 -1.9783 0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3079 -1.3765 1.3813 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3962 -2.3578 1.5039 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5873 -0.0609 0.7300 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9855 0.4150 0.7000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6309 0.5913 2.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8839 -0.2294 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2561 0.3331 -0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4778 1.7780 -0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2979 -0.4399 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6947 0.1028 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5712 -0.5450 -0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6804 -2.0239 -0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2712 -2.4345 0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6686 -1.8637 0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5546 -2.3316 -0.3569 N 0 0 0 0 0 0 0 0 0 0 0 0
14.6171 -1.6525 -0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5127 -2.0726 -1.6648 N 0 0 0 0 0 0 0 0 0 0 0 0
14.9076 -0.4539 0.0432 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6315 0.8447 1.2124 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5554 2.1777 1.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6908 2.8669 2.4051 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2887 3.0333 0.1384 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4979 3.9069 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1293 3.9874 0.3706 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9534 4.3013 1.7338 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1142 5.5829 2.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4419 6.4955 1.5093 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8908 5.8467 3.7237 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1658 7.2732 3.9598 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2192 7.7875 3.5356 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2591 8.0452 4.6477 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1112 3.4265 -0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8391 4.1141 -1.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8305 5.5978 -1.0941 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2597 6.1931 -1.9575 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1436 6.1584 -1.6199 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0520 6.4568 -2.9800 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3092 5.2480 -1.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5089 4.7491 -0.0306 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7751 5.4889 0.9082 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9618 4.8058 0.4221 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3314 6.1864 0.9161 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9283 4.3916 -0.6400 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3826 3.5072 -1.5568 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1498 3.7803 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6890 2.6467 -0.7571 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1976 1.5142 0.1174 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9094 2.1582 1.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1795 0.6313 -0.6308 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.3259 0.3840 0.1163 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5693 -0.5640 -1.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2010 -1.6918 -0.3528 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9774 -1.4078 0.2984 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9356 -2.7768 -1.1820 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5719 -3.9279 -0.5547 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2779 -3.8899 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5774 -5.2496 0.1098 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4958 -6.2963 0.1337 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8229 -5.3102 -1.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7506 -6.3485 -1.2229 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7633 -7.1145 -0.0583 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3713 -5.8183 -1.5512 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7028 -5.3296 -0.3059 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0888 -6.3877 0.3406 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6062 -4.3011 -0.5789 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2834 -3.0333 -0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4275 -4.7923 -1.5470 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5595 -3.9961 -2.6882 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7306 -4.4239 0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0021890 (Guanidylfungin B)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 2.391 -6.493 -1.194 0.00 0.00 C+0 HETATM 2 C UNK 0 1.719 -5.159 -0.932 0.00 0.00 C+0 HETATM 3 C UNK 0 2.301 -4.284 -0.126 0.00 0.00 C+0 HETATM 4 C UNK 0 2.267 -2.852 -0.396 0.00 0.00 C+0 HETATM 5 C UNK 0 2.050 -1.978 0.792 0.00 0.00 C+0 HETATM 6 C UNK 0 3.308 -1.377 1.381 0.00 0.00 C+0 HETATM 7 C UNK 0 4.396 -2.358 1.504 0.00 0.00 C+0 HETATM 8 C UNK 0 3.587 -0.061 0.730 0.00 0.00 C+0 HETATM 9 C UNK 0 4.986 0.415 0.700 0.00 0.00 C+0 HETATM 10 C UNK 0 5.631 0.591 2.046 0.00 0.00 C+0 HETATM 11 C UNK 0 5.884 -0.229 -0.332 0.00 0.00 C+0 HETATM 12 C UNK 0 7.256 0.333 -0.266 0.00 0.00 C+0 HETATM 13 C UNK 0 7.478 1.778 -0.493 0.00 0.00 C+0 HETATM 14 C UNK 0 8.298 -0.440 -0.006 0.00 0.00 C+0 HETATM 15 C UNK 0 9.695 0.103 0.066 0.00 0.00 C+0 HETATM 16 C UNK 0 10.571 -0.545 -0.970 0.00 0.00 C+0 HETATM 17 C UNK 0 10.680 -2.024 -0.819 0.00 0.00 C+0 HETATM 18 C UNK 0 11.271 -2.434 0.517 0.00 0.00 C+0 HETATM 19 C UNK 0 12.669 -1.864 0.685 0.00 0.00 C+0 HETATM 20 N UNK 0 13.555 -2.332 -0.357 0.00 0.00 N+0 HETATM 21 C UNK 0 14.617 -1.653 -0.653 0.00 0.00 C+0 HETATM 22 N UNK 0 15.513 -2.073 -1.665 0.00 0.00 N+0 HETATM 23 N UNK 0 14.908 -0.454 0.043 0.00 0.00 N+0 HETATM 24 O UNK 0 2.632 0.845 1.212 0.00 0.00 O+0 HETATM 25 C UNK 0 2.555 2.178 1.326 0.00 0.00 C+0 HETATM 26 O UNK 0 2.691 2.867 2.405 0.00 0.00 O+0 HETATM 27 C UNK 0 2.289 3.033 0.138 0.00 0.00 C+0 HETATM 28 C UNK 0 3.498 3.907 -0.221 0.00 0.00 C+0 HETATM 29 C UNK 0 1.129 3.987 0.371 0.00 0.00 C+0 HETATM 30 O UNK 0 0.953 4.301 1.734 0.00 0.00 O+0 HETATM 31 C UNK 0 1.114 5.583 2.264 0.00 0.00 C+0 HETATM 32 O UNK 0 1.442 6.495 1.509 0.00 0.00 O+0 HETATM 33 C UNK 0 0.891 5.847 3.724 0.00 0.00 C+0 HETATM 34 C UNK 0 1.166 7.273 3.960 0.00 0.00 C+0 HETATM 35 O UNK 0 2.219 7.787 3.536 0.00 0.00 O+0 HETATM 36 O UNK 0 0.259 8.045 4.648 0.00 0.00 O+0 HETATM 37 C UNK 0 -0.111 3.426 -0.218 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.839 4.114 -1.103 0.00 0.00 C+0 HETATM 39 C UNK 0 -0.831 5.598 -1.094 0.00 0.00 C+0 HETATM 40 C UNK 0 0.260 6.193 -1.958 0.00 0.00 C+0 HETATM 41 C UNK 0 -2.144 6.158 -1.620 0.00 0.00 C+0 HETATM 42 O UNK 0 -2.052 6.457 -2.980 0.00 0.00 O+0 HETATM 43 C UNK 0 -3.309 5.248 -1.432 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.509 4.749 -0.031 0.00 0.00 C+0 HETATM 45 O UNK 0 -2.775 5.489 0.908 0.00 0.00 O+0 HETATM 46 C UNK 0 -4.962 4.806 0.422 0.00 0.00 C+0 HETATM 47 C UNK 0 -5.331 6.186 0.916 0.00 0.00 C+0 HETATM 48 C UNK 0 -5.928 4.392 -0.640 0.00 0.00 C+0 HETATM 49 O UNK 0 -5.383 3.507 -1.557 0.00 0.00 O+0 HETATM 50 C UNK 0 -7.150 3.780 0.062 0.00 0.00 C+0 HETATM 51 C UNK 0 -7.689 2.647 -0.757 0.00 0.00 C+0 HETATM 52 C UNK 0 -8.198 1.514 0.117 0.00 0.00 C+0 HETATM 53 C UNK 0 -8.909 2.158 1.288 0.00 0.00 C+0 HETATM 54 C UNK 0 -9.180 0.631 -0.631 0.00 0.00 C+0 HETATM 55 O UNK 0 -10.326 0.384 0.116 0.00 0.00 O+0 HETATM 56 C UNK 0 -8.569 -0.564 -1.246 0.00 0.00 C+0 HETATM 57 C UNK 0 -8.201 -1.692 -0.353 0.00 0.00 C+0 HETATM 58 O UNK 0 -6.977 -1.408 0.298 0.00 0.00 O+0 HETATM 59 O UNK 0 -7.936 -2.777 -1.182 0.00 0.00 O+0 HETATM 60 C UNK 0 -7.572 -3.928 -0.555 0.00 0.00 C+0 HETATM 61 C UNK 0 -6.278 -3.890 0.185 0.00 0.00 C+0 HETATM 62 C UNK 0 -5.577 -5.250 0.110 0.00 0.00 C+0 HETATM 63 O UNK 0 -6.496 -6.296 0.134 0.00 0.00 O+0 HETATM 64 C UNK 0 -4.823 -5.310 -1.219 0.00 0.00 C+0 HETATM 65 C UNK 0 -3.751 -6.348 -1.223 0.00 0.00 C+0 HETATM 66 O UNK 0 -3.763 -7.114 -0.058 0.00 0.00 O+0 HETATM 67 C UNK 0 -2.371 -5.818 -1.551 0.00 0.00 C+0 HETATM 68 C UNK 0 -1.703 -5.330 -0.306 0.00 0.00 C+0 HETATM 69 O UNK 0 -1.089 -6.388 0.341 0.00 0.00 O+0 HETATM 70 C UNK 0 -0.606 -4.301 -0.579 0.00 0.00 C+0 HETATM 71 C UNK 0 -1.283 -3.033 -0.997 0.00 0.00 C+0 HETATM 72 C UNK 0 0.428 -4.792 -1.547 0.00 0.00 C+0 HETATM 73 O UNK 0 0.560 -3.996 -2.688 0.00 0.00 O+0 HETATM 74 C UNK 0 -8.731 -4.424 0.275 0.00 0.00 C+0 HETATM 75 C UNK 0 -9.028 -3.372 1.308 0.00 0.00 C+0 HETATM 76 O UNK 0 -10.237 -3.717 1.942 0.00 0.00 O+0 HETATM 77 C UNK 0 -9.193 -1.996 0.723 0.00 0.00 C+0 HETATM 78 O UNK 0 -8.931 -1.096 1.784 0.00 0.00 O+0 HETATM 79 H UNK 0 2.959 -6.458 -2.147 0.00 0.00 H+0 HETATM 80 H UNK 0 3.032 -6.761 -0.318 0.00 0.00 H+0 HETATM 81 H UNK 0 1.569 -7.236 -1.214 0.00 0.00 H+0 HETATM 82 H UNK 0 2.813 -4.662 0.754 0.00 0.00 H+0 HETATM 83 H UNK 0 1.554 -2.541 -1.178 0.00 0.00 H+0 HETATM 84 H UNK 0 3.274 -2.564 -0.831 0.00 0.00 H+0 HETATM 85 H UNK 0 1.357 -1.120 0.564 0.00 0.00 H+0 HETATM 86 H UNK 0 1.491 -2.547 1.592 0.00 0.00 H+0 HETATM 87 H UNK 0 3.005 -1.120 2.446 0.00 0.00 H+0 HETATM 88 H UNK 0 4.563 -3.042 0.658 0.00 0.00 H+0 HETATM 89 H UNK 0 5.350 -1.938 1.892 0.00 0.00 H+0 HETATM 90 H UNK 0 4.104 -3.061 2.349 0.00 0.00 H+0 HETATM 91 H UNK 0 3.295 -0.210 -0.361 0.00 0.00 H+0 HETATM 92 H UNK 0 4.899 1.487 0.312 0.00 0.00 H+0 HETATM 93 H UNK 0 5.837 1.645 2.321 0.00 0.00 H+0 HETATM 94 H UNK 0 6.630 0.083 2.100 0.00 0.00 H+0 HETATM 95 H UNK 0 4.954 0.220 2.859 0.00 0.00 H+0 HETATM 96 H UNK 0 5.534 0.035 -1.379 0.00 0.00 H+0 HETATM 97 H UNK 0 5.874 -1.328 -0.330 0.00 0.00 H+0 HETATM 98 H UNK 0 8.203 1.977 -1.337 0.00 0.00 H+0 HETATM 99 H UNK 0 7.958 2.284 0.390 0.00 0.00 H+0 HETATM 100 H UNK 0 6.561 2.319 -0.790 0.00 0.00 H+0 HETATM 101 H UNK 0 8.098 -1.498 0.154 0.00 0.00 H+0 HETATM 102 H UNK 0 10.117 -0.096 1.068 0.00 0.00 H+0 HETATM 103 H UNK 0 9.643 1.207 -0.076 0.00 0.00 H+0 HETATM 104 H UNK 0 11.568 -0.095 -1.023 0.00 0.00 H+0 HETATM 105 H UNK 0 10.088 -0.349 -1.973 0.00 0.00 H+0 HETATM 106 H UNK 0 9.694 -2.495 -0.971 0.00 0.00 H+0 HETATM 107 H UNK 0 11.350 -2.450 -1.592 0.00 0.00 H+0 HETATM 108 H UNK 0 11.331 -3.529 0.598 0.00 0.00 H+0 HETATM 109 H UNK 0 10.605 -2.050 1.308 0.00 0.00 H+0 HETATM 110 H UNK 0 13.057 -2.232 1.656 0.00 0.00 H+0 HETATM 111 H UNK 0 12.635 -0.757 0.773 0.00 0.00 H+0 HETATM 112 H UNK 0 15.790 -3.064 -1.723 0.00 0.00 H+0 HETATM 113 H UNK 0 15.887 -1.391 -2.340 0.00 0.00 H+0 HETATM 114 H UNK 0 15.751 -0.405 0.634 0.00 0.00 H+0 HETATM 115 H UNK 0 14.278 0.362 -0.042 0.00 0.00 H+0 HETATM 116 H UNK 0 2.038 2.447 -0.767 0.00 0.00 H+0 HETATM 117 H UNK 0 4.147 4.092 0.632 0.00 0.00 H+0 HETATM 118 H UNK 0 4.122 3.348 -0.977 0.00 0.00 H+0 HETATM 119 H UNK 0 3.156 4.815 -0.759 0.00 0.00 H+0 HETATM 120 H UNK 0 1.363 4.921 -0.170 0.00 0.00 H+0 HETATM 121 H UNK 0 1.622 5.221 4.290 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.153 5.609 4.001 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.165 8.841 4.148 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.478 2.442 0.044 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.460 3.639 -1.854 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.725 6.013 -0.081 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.156 6.806 -2.812 0.00 0.00 H+0 HETATM 128 H UNK 0 0.875 5.415 -2.457 0.00 0.00 H+0 HETATM 129 H UNK 0 0.889 6.926 -1.380 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.365 7.144 -1.114 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.919 5.613 -3.456 0.00 0.00 H+0 HETATM 132 H UNK 0 -3.318 4.418 -2.144 0.00 0.00 H+0 HETATM 133 H UNK 0 -4.226 5.863 -1.671 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.197 3.703 0.064 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.966 6.432 0.716 0.00 0.00 H+0 HETATM 136 H UNK 0 -5.087 4.126 1.293 0.00 0.00 H+0 HETATM 137 H UNK 0 -6.414 6.155 1.162 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.720 6.405 1.796 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.160 6.901 0.104 0.00 0.00 H+0 HETATM 140 H UNK 0 -6.315 5.252 -1.228 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.676 3.714 -2.490 0.00 0.00 H+0 HETATM 142 H UNK 0 -6.876 3.418 1.077 0.00 0.00 H+0 HETATM 143 H UNK 0 -7.917 4.562 0.190 0.00 0.00 H+0 HETATM 144 H UNK 0 -8.543 2.998 -1.395 0.00 0.00 H+0 HETATM 145 H UNK 0 -6.880 2.243 -1.409 0.00 0.00 H+0 HETATM 146 H UNK 0 -7.315 0.961 0.465 0.00 0.00 H+0 HETATM 147 H UNK 0 -9.804 1.531 1.571 0.00 0.00 H+0 HETATM 148 H UNK 0 -8.252 2.113 2.183 0.00 0.00 H+0 HETATM 149 H UNK 0 -9.278 3.168 1.077 0.00 0.00 H+0 HETATM 150 H UNK 0 -9.540 1.279 -1.489 0.00 0.00 H+0 HETATM 151 H UNK 0 -11.150 0.411 -0.421 0.00 0.00 H+0 HETATM 152 H UNK 0 -7.656 -0.240 -1.788 0.00 0.00 H+0 HETATM 153 H UNK 0 -9.258 -0.952 -2.035 0.00 0.00 H+0 HETATM 154 H UNK 0 -7.075 -1.337 1.264 0.00 0.00 H+0 HETATM 155 H UNK 0 -7.451 -4.698 -1.375 0.00 0.00 H+0 HETATM 156 H UNK 0 -5.582 -3.178 -0.319 0.00 0.00 H+0 HETATM 157 H UNK 0 -6.394 -3.663 1.262 0.00 0.00 H+0 HETATM 158 H UNK 0 -4.891 -5.320 0.959 0.00 0.00 H+0 HETATM 159 H UNK 0 -6.672 -6.626 -0.778 0.00 0.00 H+0 HETATM 160 H UNK 0 -4.427 -4.317 -1.464 0.00 0.00 H+0 HETATM 161 H UNK 0 -5.622 -5.513 -1.990 0.00 0.00 H+0 HETATM 162 H UNK 0 -4.009 -7.082 -2.043 0.00 0.00 H+0 HETATM 163 H UNK 0 -3.379 -6.657 0.706 0.00 0.00 H+0 HETATM 164 H UNK 0 -1.803 -6.695 -1.988 0.00 0.00 H+0 HETATM 165 H UNK 0 -2.480 -5.030 -2.317 0.00 0.00 H+0 HETATM 166 H UNK 0 -2.436 -4.835 0.368 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.218 -7.241 -0.146 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.077 -4.201 0.416 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.309 -2.322 -0.145 0.00 0.00 H+0 HETATM 170 H UNK 0 -2.338 -3.169 -1.308 0.00 0.00 H+0 HETATM 171 H UNK 0 -0.758 -2.538 -1.822 0.00 0.00 H+0 HETATM 172 H UNK 0 0.008 -5.763 -1.959 0.00 0.00 H+0 HETATM 173 H UNK 0 0.688 -4.528 -3.512 0.00 0.00 H+0 HETATM 174 H UNK 0 -8.550 -5.367 0.786 0.00 0.00 H+0 HETATM 175 H UNK 0 -9.591 -4.529 -0.394 0.00 0.00 H+0 HETATM 176 H UNK 0 -8.250 -3.420 2.082 0.00 0.00 H+0 HETATM 177 H UNK 0 -10.081 -4.267 2.748 0.00 0.00 H+0 HETATM 178 H UNK 0 -10.252 -1.928 0.389 0.00 0.00 H+0 HETATM 179 H UNK 0 -9.368 -1.508 2.596 0.00 0.00 H+0 CONECT 1 2 79 80 81 CONECT 2 1 3 72 CONECT 3 2 4 82 CONECT 4 3 5 83 84 CONECT 5 4 6 85 86 CONECT 6 5 7 8 87 CONECT 7 6 88 89 90 CONECT 8 6 9 24 91 CONECT 9 8 10 11 92 CONECT 10 9 93 94 95 CONECT 11 9 12 96 97 CONECT 12 11 13 14 CONECT 13 12 98 99 100 CONECT 14 12 15 101 CONECT 15 14 16 102 103 CONECT 16 15 17 104 105 CONECT 17 16 18 106 107 CONECT 18 17 19 108 109 CONECT 19 18 20 110 111 CONECT 20 19 21 CONECT 21 20 22 23 CONECT 22 21 112 113 CONECT 23 21 114 115 CONECT 24 8 25 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 29 116 CONECT 28 27 117 118 119 CONECT 29 27 30 37 120 CONECT 30 29 31 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 121 122 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 123 CONECT 37 29 38 124 CONECT 38 37 39 125 CONECT 39 38 40 41 126 CONECT 40 39 127 128 129 CONECT 41 39 42 43 130 CONECT 42 41 131 CONECT 43 41 44 132 133 CONECT 44 43 45 46 134 CONECT 45 44 135 CONECT 46 44 47 48 136 CONECT 47 46 137 138 139 CONECT 48 46 49 50 140 CONECT 49 48 141 CONECT 50 48 51 142 143 CONECT 51 50 52 144 145 CONECT 52 51 53 54 146 CONECT 53 52 147 148 149 CONECT 54 52 55 56 150 CONECT 55 54 151 CONECT 56 54 57 152 153 CONECT 57 56 58 59 77 CONECT 58 57 154 CONECT 59 57 60 CONECT 60 59 61 74 155 CONECT 61 60 62 156 157 CONECT 62 61 63 64 158 CONECT 63 62 159 CONECT 64 62 65 160 161 CONECT 65 64 66 67 162 CONECT 66 65 163 CONECT 67 65 68 164 165 CONECT 68 67 69 70 166 CONECT 69 68 167 CONECT 70 68 71 72 168 CONECT 71 70 169 170 171 CONECT 72 70 73 2 172 CONECT 73 72 173 CONECT 74 60 75 174 175 CONECT 75 74 76 77 176 CONECT 76 75 177 CONECT 77 75 78 57 178 CONECT 78 77 179 CONECT 79 1 CONECT 80 1 CONECT 81 1 CONECT 82 3 CONECT 83 4 CONECT 84 4 CONECT 85 5 CONECT 86 5 CONECT 87 6 CONECT 88 7 CONECT 89 7 CONECT 90 7 CONECT 91 8 CONECT 92 9 CONECT 93 10 CONECT 94 10 CONECT 95 10 CONECT 96 11 CONECT 97 11 CONECT 98 13 CONECT 99 13 CONECT 100 13 CONECT 101 14 CONECT 102 15 CONECT 103 15 CONECT 104 16 CONECT 105 16 CONECT 106 17 CONECT 107 17 CONECT 108 18 CONECT 109 18 CONECT 110 19 CONECT 111 19 CONECT 112 22 CONECT 113 22 CONECT 114 23 CONECT 115 23 CONECT 116 27 CONECT 117 28 CONECT 118 28 CONECT 119 28 CONECT 120 29 CONECT 121 33 CONECT 122 33 CONECT 123 36 CONECT 124 37 CONECT 125 38 CONECT 126 39 CONECT 127 40 CONECT 128 40 CONECT 129 40 CONECT 130 41 CONECT 131 42 CONECT 132 43 CONECT 133 43 CONECT 134 44 CONECT 135 45 CONECT 136 46 CONECT 137 47 CONECT 138 47 CONECT 139 47 CONECT 140 48 CONECT 141 49 CONECT 142 50 CONECT 143 50 CONECT 144 51 CONECT 145 51 CONECT 146 52 CONECT 147 53 CONECT 148 53 CONECT 149 53 CONECT 150 54 CONECT 151 55 CONECT 152 56 CONECT 153 56 CONECT 154 58 CONECT 155 60 CONECT 156 61 CONECT 157 61 CONECT 158 62 CONECT 159 63 CONECT 160 64 CONECT 161 64 CONECT 162 65 CONECT 163 66 CONECT 164 67 CONECT 165 67 CONECT 166 68 CONECT 167 69 CONECT 168 70 CONECT 169 71 CONECT 170 71 CONECT 171 71 CONECT 172 72 CONECT 173 73 CONECT 174 74 CONECT 175 74 CONECT 176 75 CONECT 177 76 CONECT 178 77 CONECT 179 78 MASTER 0 0 0 0 0 0 0 0 179 0 360 0 END SMILES for NP0021890 (Guanidylfungin B)[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=C(N([H])[H])N([H])[H])\C([H])([H])[H])C([H])([H])[H] INCHI for NP0021890 (Guanidylfungin B)InChI=1S/C57H101N3O18/c1-31(15-12-10-11-13-22-60-56(58)59)23-36(6)53-35(5)17-14-16-34(4)52(72)38(8)45(65)26-41(62)24-40(61)25-42-27-47(67)54(73)57(75,78-42)30-48(68)33(3)18-20-43(63)37(7)46(66)28-44(64)32(2)19-21-49(39(9)55(74)77-53)76-51(71)29-50(69)70/h15-16,19,21,32-33,35-49,52-54,61-68,72-73,75H,10-14,17-18,20,22-30H2,1-9H3,(H,69,70)(H4,58,59,60)/b21-19-,31-15+,34-16-/t32-,33-,35-,36+,37+,38+,39-,40+,41+,42+,43+,44+,45-,46-,47+,48-,49-,52+,53-,54-,57+/m1/s1 3D Structure for NP0021890 (Guanidylfungin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C57H101N3O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1116.4380 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1115.70801 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-{[(1S,3S,5S,7R,8S,9R,10Z,14R,15R,18R,19R,20Z,22R,23S,25R,26S,27S,30R,31R,33S,34R,35S)-15-[(2S,4E)-10-[(diaminomethylidene)amino]-4-methyldec-4-en-2-yl]-3,5,7,9,23,25,27,31,33,34,35-undecahydroxy-8,10,14,18,22,26,30-heptamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-19-yl]oxy}-3-oxopropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-{[(1S,3S,5S,7R,8S,9R,10Z,14R,15R,18R,19R,20Z,22R,23S,25R,26S,27S,30R,31R,33S,34R,35S)-15-[(2S,4E)-10-[(diaminomethylidene)amino]-4-methyldec-4-en-2-yl]-3,5,7,9,23,25,27,31,33,34,35-undecahydroxy-8,10,14,18,22,26,30-heptamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-19-yl]oxy}-3-oxopropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C\C(C)=C\CCCCCN=C(N)N)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/C57H101N3O18/c1-31(15-12-10-11-13-22-60-56(58)59)23-36(6)53-35(5)17-14-16-34(4)52(72)38(8)45(65)26-41(62)24-40(61)25-42-27-47(67)54(73)57(75,78-42)30-48(68)33(3)18-20-43(63)37(7)46(66)28-44(64)32(2)19-21-49(39(9)55(74)77-53)76-51(71)29-50(69)70/h15-16,19,21,32-33,35-49,52-54,61-68,72-73,75H,10-14,17-18,20,22-30H2,1-9H3,(H,69,70)(H4,58,59,60)/b21-19-,31-15+,34-16- | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DVNBCGGJVDKDQA-RWVQVBPASA-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 | NPA020904 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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