Showing NP-Card for Phleomycin (NP0021348)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:36:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:36:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021348 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Phleomycin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Phleomycin is found in Streptomyces verticillus. It was first documented in 1972 (PMID: 4119701). Based on a literature review very few articles have been published on 2-{2-[2-({2-[(4-{[2-({[2-(1-{[2-amino-2-(C-hydroxycarbonimidoyl)ethyl]amino}-2-(C-hydroxycarbonimidoyl)ethyl)-6-imino-5-methyl-1,6-dihydropyrimidin-4-yl](hydroxy)methylidene}amino)-3-{[(2R,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyl-3-{[(2S,3R,4R,5S)-3,4,5-trihydroxy-4-(C-hydroxycarbonimidoyl)-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-1,3-dihydroxy-2-methylpentylidene)amino]-1-hydroxy-3-oxobutylidene}amino)ethyl]-4,5-dihydro-1,3-thiazol-4-yl}-1,3-thiazole-4-carboximidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021348 (Phleomycin)
Mrv1652307042107593D
166171 0 0 0 0 999 V2000
5.1331 0.0685 6.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2562 0.5616 5.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6332 -0.3198 4.5286 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9455 1.9167 4.8221 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6425 2.0771 4.3128 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6564 3.0283 4.5511 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7313 4.0083 5.3086 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3406 2.8483 3.8050 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4128 3.8385 2.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8245 3.0855 4.6728 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8168 2.2503 5.8101 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1379 2.8096 3.9426 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2224 3.0932 4.9856 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3145 1.3975 3.5971 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7269 0.9104 2.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9206 1.8060 1.4562 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9796 -0.4655 1.9872 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4365 -0.5091 0.5766 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6822 0.1363 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3020 0.7442 1.1963 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1924 0.0323 -1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6836 -0.8837 -1.9282 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1811 -0.9870 -3.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6891 -2.0715 -4.0938 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3061 -1.7250 -4.4984 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6521 -2.6613 -5.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2947 -2.3389 -5.7973 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1915 -3.6960 -5.8075 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7501 -3.3358 -3.4110 N 0 0 2 0 0 0 0 0 0 0 0 0
-5.6292 -4.3108 -3.9871 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5697 -5.6018 -3.1861 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9731 -5.3718 -1.8348 N 0 0 2 0 0 0 0 0 0 0 0 0
-4.2250 -6.1888 -3.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6941 -6.6099 -4.5371 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5081 -6.3484 -2.2622 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1747 -0.1653 -3.5145 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7207 0.7577 -2.7235 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7750 1.6037 -3.1172 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2157 0.8725 -1.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7910 1.8748 -0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0513 -1.5494 2.3185 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7859 -1.6196 1.9080 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4958 -2.4099 0.8341 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0864 -3.6758 1.2947 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0826 -3.3346 2.1802 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7192 -4.5954 2.7787 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7172 -4.2575 3.6720 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1985 -2.6608 1.4143 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9202 -3.5100 0.6213 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7015 -1.4088 0.6896 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2439 -0.5554 1.6943 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5202 -1.8343 -0.1308 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9228 -3.0839 -0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0315 -0.9763 -0.9902 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7797 -0.2393 -1.7792 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5478 1.0870 -1.4645 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1166 1.8184 -2.3970 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1880 3.2485 -1.9168 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8424 4.0387 -2.8564 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4730 1.8182 -3.7699 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4913 1.6252 -4.7506 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4557 0.6635 -3.8779 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4906 0.9878 -2.9808 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9347 0.3887 -5.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1721 -0.0190 -6.2854 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2194 0.5674 -5.3769 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6670 -0.5131 -3.2599 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4200 -1.6324 -3.6390 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3869 -2.2959 3.5935 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1550 -1.8971 4.6485 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2025 -2.8930 5.5837 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4728 -3.9044 5.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9755 -3.5418 3.9109 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8601 2.4400 3.6991 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2771 3.6184 3.7520 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1917 1.6064 2.6412 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0556 1.8601 1.5419 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8974 0.8119 0.4592 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8616 0.9841 -0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0490 1.4014 -0.7191 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7459 1.4503 -1.8856 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8382 2.7404 -2.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2843 3.9133 -2.5353 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5555 4.8751 -3.3476 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9791 6.2278 -3.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1201 6.5621 -2.2067 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2328 7.1230 -4.1129 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4906 4.6030 -4.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8924 2.9904 -4.0127 S 0 0 0 0 0 0 0 0 0 0 0 0
8.2104 0.4132 -2.8977 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4444 0.5767 -2.3965 S 0 0 0 0 0 0 0 0 0 0 0 0
6.0337 0.6934 6.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5865 -0.0810 7.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5521 -0.9587 6.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0490 2.6781 5.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3164 1.2907 3.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3053 1.8681 3.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1676 3.4622 1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5440 3.9619 2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7944 4.7870 3.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8514 4.1334 5.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0057 2.3928 6.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3040 3.4940 3.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2213 4.1900 5.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2123 2.7261 4.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8504 2.6094 5.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0979 0.6848 4.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9711 -0.7088 2.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8934 -0.9668 -0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3881 -2.0907 -4.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3093 -0.6793 -4.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6981 -1.6829 -3.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4999 -2.9798 -5.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2187 -1.4358 -6.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0473 -3.1702 -2.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6818 -3.8648 -3.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4861 -4.4506 -5.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2979 -6.3096 -3.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6637 -4.6131 -1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1874 -5.3038 -1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2620 -6.5493 -5.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7118 -6.9824 -4.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6645 2.6278 -3.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6670 1.1961 -3.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3550 1.3426 0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5691 2.4848 -1.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0596 2.5892 -0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5346 -2.4122 1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4182 -2.7341 0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7814 -2.6635 2.9804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9603 -5.2002 3.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1461 -5.2161 1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4368 -3.5351 4.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9244 -2.2757 2.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8784 -3.3639 0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5622 -1.0357 0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5478 -0.8424 2.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2057 -3.2233 -1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8688 -4.0031 -0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9226 -3.0030 -1.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8872 -0.3983 -1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1642 1.4573 -2.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6812 3.3126 -0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8507 3.6246 -1.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6639 3.5882 -3.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0251 2.7432 -4.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7499 2.4529 -5.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6487 1.9812 -3.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0850 -1.0519 -6.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7018 0.7245 -6.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3517 -0.5580 -3.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3613 -1.4779 -3.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6865 -0.9786 4.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2791 -4.8778 5.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3692 -4.1910 3.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7284 0.6263 2.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9113 2.8783 1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1552 1.7864 1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8453 -0.2160 0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8519 1.0183 0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8223 1.1193 -1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1217 6.2775 -2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4428 7.1303 -1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8617 5.2878 -5.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5627 -0.6127 -2.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3401 0.7222 -3.9279 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
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 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 2 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 2 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
24 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 2 0 0 0 0
23 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 2 0 0 0 0
39 40 1 0 0 0 0
17 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
45 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
50 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 6 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
57 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
62 63 1 1 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 2 0 0 0 0
62 67 1 0 0 0 0
67 68 1 0 0 0 0
41 69 1 0 0 0 0
69 70 2 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
72 73 1 0 0 0 0
4 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 2 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
85 87 2 0 0 0 0
84 88 2 0 0 0 0
88 89 1 0 0 0 0
81 90 1 0 0 0 0
90 91 1 0 0 0 0
39 21 1 0 0 0 0
52 43 1 0 0 0 0
67 55 1 0 0 0 0
73 69 1 0 0 0 0
91 79 1 0 0 0 0
89 82 1 0 0 0 0
1 92 1 0 0 0 0
1 93 1 0 0 0 0
1 94 1 0 0 0 0
4 95 1 1 0 0 0
5 96 1 0 0 0 0
8 97 1 6 0 0 0
9 98 1 0 0 0 0
9 99 1 0 0 0 0
9100 1 0 0 0 0
10101 1 1 0 0 0
11102 1 0 0 0 0
12103 1 6 0 0 0
13104 1 0 0 0 0
13105 1 0 0 0 0
13106 1 0 0 0 0
14107 1 0 0 0 0
17108 1 1 0 0 0
18109 1 0 0 0 0
24110 1 6 0 0 0
25111 1 0 0 0 0
25112 1 0 0 0 0
27113 1 0 0 0 0
27114 1 0 0 0 0
29115 1 0 0 0 0
30116 1 0 0 0 0
30117 1 0 0 0 0
31118 1 6 0 0 0
32119 1 0 0 0 0
32120 1 0 0 0 0
34121 1 0 0 0 0
34122 1 0 0 0 0
38123 1 0 0 0 0
38124 1 0 0 0 0
40125 1 0 0 0 0
40126 1 0 0 0 0
40127 1 0 0 0 0
41128 1 6 0 0 0
43129 1 6 0 0 0
45130 1 1 0 0 0
46131 1 0 0 0 0
46132 1 0 0 0 0
47133 1 0 0 0 0
48134 1 1 0 0 0
49135 1 0 0 0 0
50136 1 6 0 0 0
51137 1 0 0 0 0
53138 1 0 0 0 0
53139 1 0 0 0 0
53140 1 0 0 0 0
55141 1 1 0 0 0
57142 1 6 0 0 0
58143 1 0 0 0 0
58144 1 0 0 0 0
59145 1 0 0 0 0
60146 1 6 0 0 0
61147 1 0 0 0 0
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65149 1 0 0 0 0
65150 1 0 0 0 0
67151 1 6 0 0 0
68152 1 0 0 0 0
70153 1 0 0 0 0
72154 1 0 0 0 0
73155 1 0 0 0 0
76156 1 0 0 0 0
77157 1 0 0 0 0
77158 1 0 0 0 0
78159 1 0 0 0 0
78160 1 0 0 0 0
81161 1 1 0 0 0
86162 1 0 0 0 0
86163 1 0 0 0 0
88164 1 0 0 0 0
90165 1 0 0 0 0
90166 1 0 0 0 0
M END
3D MOL for NP0021348 (Phleomycin)
RDKit 3D
166171 0 0 0 0 0 0 0 0999 V2000
5.1331 0.0685 6.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2562 0.5616 5.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6332 -0.3198 4.5286 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9455 1.9167 4.8221 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6425 2.0771 4.3128 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6564 3.0283 4.5511 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7313 4.0083 5.3086 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3406 2.8483 3.8050 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4128 3.8385 2.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8245 3.0855 4.6728 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8168 2.2503 5.8101 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1379 2.8096 3.9426 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2224 3.0932 4.9856 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3145 1.3975 3.5971 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7269 0.9104 2.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9206 1.8060 1.4562 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9796 -0.4655 1.9872 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4365 -0.5091 0.5766 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6822 0.1363 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3020 0.7442 1.1963 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1924 0.0323 -1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6836 -0.8837 -1.9282 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1811 -0.9870 -3.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6891 -2.0715 -4.0938 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3061 -1.7250 -4.4984 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6521 -2.6613 -5.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2947 -2.3389 -5.7973 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1915 -3.6960 -5.8075 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7501 -3.3358 -3.4110 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6292 -4.3108 -3.9871 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5697 -5.6018 -3.1861 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9731 -5.3718 -1.8348 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2250 -6.1888 -3.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6941 -6.6099 -4.5371 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5081 -6.3484 -2.2622 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1747 -0.1653 -3.5145 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7207 0.7577 -2.7235 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7750 1.6037 -3.1172 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2157 0.8725 -1.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7910 1.8748 -0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0513 -1.5494 2.3185 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7859 -1.6196 1.9080 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4958 -2.4099 0.8341 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0864 -3.6758 1.2947 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0826 -3.3346 2.1802 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7192 -4.5954 2.7787 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7172 -4.2575 3.6720 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1985 -2.6608 1.4143 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9202 -3.5100 0.6213 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7015 -1.4088 0.6896 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2439 -0.5554 1.6943 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5202 -1.8343 -0.1308 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9228 -3.0839 -0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0315 -0.9763 -0.9902 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7797 -0.2393 -1.7792 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5478 1.0870 -1.4645 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1166 1.8184 -2.3970 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1880 3.2485 -1.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8424 4.0387 -2.8564 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4730 1.8182 -3.7699 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4913 1.6252 -4.7506 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4557 0.6635 -3.8779 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4906 0.9878 -2.9808 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9347 0.3887 -5.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1721 -0.0190 -6.2854 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2194 0.5674 -5.3769 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6670 -0.5131 -3.2599 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4200 -1.6324 -3.6390 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3869 -2.2959 3.5935 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1550 -1.8971 4.6485 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2025 -2.8930 5.5837 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4728 -3.9044 5.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9755 -3.5418 3.9109 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8601 2.4400 3.6991 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2771 3.6184 3.7520 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1917 1.6064 2.6412 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0556 1.8601 1.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8974 0.8119 0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8616 0.9841 -0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0490 1.4014 -0.7191 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7459 1.4503 -1.8856 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8382 2.7404 -2.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2843 3.9133 -2.5353 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5555 4.8751 -3.3476 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9791 6.2278 -3.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1201 6.5621 -2.2067 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2328 7.1230 -4.1129 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4906 4.6030 -4.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8924 2.9904 -4.0127 S 0 0 0 0 0 0 0 0 0 0 0 0
8.2104 0.4132 -2.8977 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4444 0.5767 -2.3965 S 0 0 0 0 0 0 0 0 0 0 0 0
6.0337 0.6934 6.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5865 -0.0810 7.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5521 -0.9587 6.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0490 2.6781 5.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3164 1.2907 3.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3053 1.8681 3.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1676 3.4622 1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5440 3.9619 2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7944 4.7870 3.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8514 4.1334 5.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0057 2.3928 6.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3040 3.4940 3.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2213 4.1900 5.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2123 2.7261 4.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8504 2.6094 5.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0979 0.6848 4.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9711 -0.7088 2.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8934 -0.9668 -0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3881 -2.0907 -4.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3093 -0.6793 -4.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6981 -1.6829 -3.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4999 -2.9798 -5.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2187 -1.4358 -6.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0473 -3.1702 -2.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6818 -3.8648 -3.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4861 -4.4506 -5.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2979 -6.3096 -3.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6637 -4.6131 -1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1874 -5.3038 -1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2620 -6.5493 -5.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7118 -6.9824 -4.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6645 2.6278 -3.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6670 1.1961 -3.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3550 1.3426 0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5691 2.4848 -1.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0596 2.5892 -0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5346 -2.4122 1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4182 -2.7341 0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7814 -2.6635 2.9804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9603 -5.2002 3.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1461 -5.2161 1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4368 -3.5351 4.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9244 -2.2757 2.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8784 -3.3639 0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5622 -1.0357 0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5478 -0.8424 2.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2057 -3.2233 -1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8688 -4.0031 -0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9226 -3.0030 -1.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8872 -0.3983 -1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1642 1.4573 -2.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6812 3.3126 -0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8507 3.6246 -1.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6639 3.5882 -3.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0251 2.7432 -4.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7499 2.4529 -5.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6487 1.9812 -3.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0850 -1.0519 -6.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7018 0.7245 -6.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3517 -0.5580 -3.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3613 -1.4779 -3.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6865 -0.9786 4.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2791 -4.8778 5.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3692 -4.1910 3.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7284 0.6263 2.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9113 2.8783 1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1552 1.7864 1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8453 -0.2160 0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8519 1.0183 0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8223 1.1193 -1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1217 6.2775 -2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4428 7.1303 -1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8617 5.2878 -5.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5627 -0.6127 -2.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3401 0.7222 -3.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
21 22 2 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
26 28 2 0
24 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
31 33 1 0
33 34 1 0
33 35 2 0
23 36 2 0
36 37 1 0
37 38 1 0
37 39 2 0
39 40 1 0
17 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
45 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
52 54 1 6
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
57 60 1 0
60 61 1 0
60 62 1 0
62 63 1 1
62 64 1 0
64 65 1 0
64 66 2 0
62 67 1 0
67 68 1 0
41 69 1 0
69 70 2 0
70 71 1 0
71 72 2 0
72 73 1 0
4 74 1 0
74 75 2 0
74 76 1 0
76 77 1 0
77 78 1 0
78 79 1 0
79 80 2 0
80 81 1 0
81 82 1 0
82 83 2 0
83 84 1 0
84 85 1 0
85 86 1 0
85 87 2 0
84 88 2 0
88 89 1 0
81 90 1 0
90 91 1 0
39 21 1 0
52 43 1 0
67 55 1 0
73 69 1 0
91 79 1 0
89 82 1 0
1 92 1 0
1 93 1 0
1 94 1 0
4 95 1 1
5 96 1 0
8 97 1 6
9 98 1 0
9 99 1 0
9100 1 0
10101 1 1
11102 1 0
12103 1 6
13104 1 0
13105 1 0
13106 1 0
14107 1 0
17108 1 1
18109 1 0
24110 1 6
25111 1 0
25112 1 0
27113 1 0
27114 1 0
29115 1 0
30116 1 0
30117 1 0
31118 1 6
32119 1 0
32120 1 0
34121 1 0
34122 1 0
38123 1 0
38124 1 0
40125 1 0
40126 1 0
40127 1 0
41128 1 6
43129 1 6
45130 1 1
46131 1 0
46132 1 0
47133 1 0
48134 1 1
49135 1 0
50136 1 6
51137 1 0
53138 1 0
53139 1 0
53140 1 0
55141 1 1
57142 1 6
58143 1 0
58144 1 0
59145 1 0
60146 1 6
61147 1 0
63148 1 0
65149 1 0
65150 1 0
67151 1 6
68152 1 0
70153 1 0
72154 1 0
73155 1 0
76156 1 0
77157 1 0
77158 1 0
78159 1 0
78160 1 0
81161 1 1
86162 1 0
86163 1 0
88164 1 0
90165 1 0
90166 1 0
M END
3D SDF for NP0021348 (Phleomycin)
Mrv1652307042107593D
166171 0 0 0 0 999 V2000
5.1331 0.0685 6.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2562 0.5616 5.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6332 -0.3198 4.5286 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9455 1.9167 4.8221 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6425 2.0771 4.3128 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6564 3.0283 4.5511 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7313 4.0083 5.3086 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3406 2.8483 3.8050 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4128 3.8385 2.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8245 3.0855 4.6728 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8168 2.2503 5.8101 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1379 2.8096 3.9426 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2224 3.0932 4.9856 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3145 1.3975 3.5971 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7269 0.9104 2.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9206 1.8060 1.4562 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9796 -0.4655 1.9872 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4365 -0.5091 0.5766 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6822 0.1363 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3020 0.7442 1.1963 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1924 0.0323 -1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6836 -0.8837 -1.9282 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1811 -0.9870 -3.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6891 -2.0715 -4.0938 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3061 -1.7250 -4.4984 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6521 -2.6613 -5.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2947 -2.3389 -5.7973 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1915 -3.6960 -5.8075 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7501 -3.3358 -3.4110 N 0 0 2 0 0 0 0 0 0 0 0 0
-5.6292 -4.3108 -3.9871 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5697 -5.6018 -3.1861 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9731 -5.3718 -1.8348 N 0 0 2 0 0 0 0 0 0 0 0 0
-4.2250 -6.1888 -3.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6941 -6.6099 -4.5371 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5081 -6.3484 -2.2622 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1747 -0.1653 -3.5145 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7207 0.7577 -2.7235 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7750 1.6037 -3.1172 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2157 0.8725 -1.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7910 1.8748 -0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0513 -1.5494 2.3185 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7859 -1.6196 1.9080 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4958 -2.4099 0.8341 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0864 -3.6758 1.2947 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0826 -3.3346 2.1802 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7192 -4.5954 2.7787 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7172 -4.2575 3.6720 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1985 -2.6608 1.4143 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9202 -3.5100 0.6213 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7015 -1.4088 0.6896 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2439 -0.5554 1.6943 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5202 -1.8343 -0.1308 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9228 -3.0839 -0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0315 -0.9763 -0.9902 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7797 -0.2393 -1.7792 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5478 1.0870 -1.4645 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1166 1.8184 -2.3970 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1880 3.2485 -1.9168 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8424 4.0387 -2.8564 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4730 1.8182 -3.7699 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4913 1.6252 -4.7506 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4557 0.6635 -3.8779 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4906 0.9878 -2.9808 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9347 0.3887 -5.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1721 -0.0190 -6.2854 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2194 0.5674 -5.3769 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6670 -0.5131 -3.2599 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4200 -1.6324 -3.6390 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3869 -2.2959 3.5935 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1550 -1.8971 4.6485 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2025 -2.8930 5.5837 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4728 -3.9044 5.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9755 -3.5418 3.9109 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8601 2.4400 3.6991 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2771 3.6184 3.7520 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1917 1.6064 2.6412 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0556 1.8601 1.5419 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8974 0.8119 0.4592 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8616 0.9841 -0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0490 1.4014 -0.7191 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7459 1.4503 -1.8856 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8382 2.7404 -2.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2843 3.9133 -2.5353 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5555 4.8751 -3.3476 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9791 6.2278 -3.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1201 6.5621 -2.2067 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2328 7.1230 -4.1129 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4906 4.6030 -4.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8924 2.9904 -4.0127 S 0 0 0 0 0 0 0 0 0 0 0 0
8.2104 0.4132 -2.8977 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4444 0.5767 -2.3965 S 0 0 0 0 0 0 0 0 0 0 0 0
6.0337 0.6934 6.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5865 -0.0810 7.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5521 -0.9587 6.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0490 2.6781 5.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3164 1.2907 3.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3053 1.8681 3.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1676 3.4622 1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5440 3.9619 2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7944 4.7870 3.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8514 4.1334 5.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0057 2.3928 6.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3040 3.4940 3.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2213 4.1900 5.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2123 2.7261 4.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8504 2.6094 5.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0979 0.6848 4.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9711 -0.7088 2.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8934 -0.9668 -0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3881 -2.0907 -4.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3093 -0.6793 -4.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6981 -1.6829 -3.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4999 -2.9798 -5.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2187 -1.4358 -6.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0473 -3.1702 -2.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6818 -3.8648 -3.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4861 -4.4506 -5.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2979 -6.3096 -3.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6637 -4.6131 -1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1874 -5.3038 -1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2620 -6.5493 -5.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7118 -6.9824 -4.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6645 2.6278 -3.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6670 1.1961 -3.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3550 1.3426 0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5691 2.4848 -1.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0596 2.5892 -0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5346 -2.4122 1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4182 -2.7341 0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7814 -2.6635 2.9804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9603 -5.2002 3.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1461 -5.2161 1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4368 -3.5351 4.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9244 -2.2757 2.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8784 -3.3639 0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5622 -1.0357 0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5478 -0.8424 2.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2057 -3.2233 -1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8688 -4.0031 -0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9226 -3.0030 -1.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8872 -0.3983 -1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1642 1.4573 -2.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6812 3.3126 -0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8507 3.6246 -1.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6639 3.5882 -3.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0251 2.7432 -4.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7499 2.4529 -5.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6487 1.9812 -3.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0850 -1.0519 -6.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7018 0.7245 -6.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3517 -0.5580 -3.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3613 -1.4779 -3.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6865 -0.9786 4.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2791 -4.8778 5.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3692 -4.1910 3.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7284 0.6263 2.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9113 2.8783 1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1552 1.7864 1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8453 -0.2160 0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8519 1.0183 0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8223 1.1193 -1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1217 6.2775 -2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4428 7.1303 -1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8617 5.2878 -5.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5627 -0.6127 -2.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3401 0.7222 -3.9279 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
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 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 2 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 2 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
24 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 2 0 0 0 0
23 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 2 0 0 0 0
39 40 1 0 0 0 0
17 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
45 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
50 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 6 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
57 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
62 63 1 1 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 2 0 0 0 0
62 67 1 0 0 0 0
67 68 1 0 0 0 0
41 69 1 0 0 0 0
69 70 2 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
72 73 1 0 0 0 0
4 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 2 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
85 87 2 0 0 0 0
84 88 2 0 0 0 0
88 89 1 0 0 0 0
81 90 1 0 0 0 0
90 91 1 0 0 0 0
39 21 1 0 0 0 0
52 43 1 0 0 0 0
67 55 1 0 0 0 0
73 69 1 0 0 0 0
91 79 1 0 0 0 0
89 82 1 0 0 0 0
1 92 1 0 0 0 0
1 93 1 0 0 0 0
1 94 1 0 0 0 0
4 95 1 1 0 0 0
5 96 1 0 0 0 0
8 97 1 6 0 0 0
9 98 1 0 0 0 0
9 99 1 0 0 0 0
9100 1 0 0 0 0
10101 1 1 0 0 0
11102 1 0 0 0 0
12103 1 6 0 0 0
13104 1 0 0 0 0
13105 1 0 0 0 0
13106 1 0 0 0 0
14107 1 0 0 0 0
17108 1 1 0 0 0
18109 1 0 0 0 0
24110 1 6 0 0 0
25111 1 0 0 0 0
25112 1 0 0 0 0
27113 1 0 0 0 0
27114 1 0 0 0 0
29115 1 0 0 0 0
30116 1 0 0 0 0
30117 1 0 0 0 0
31118 1 6 0 0 0
32119 1 0 0 0 0
32120 1 0 0 0 0
34121 1 0 0 0 0
34122 1 0 0 0 0
38123 1 0 0 0 0
38124 1 0 0 0 0
40125 1 0 0 0 0
40126 1 0 0 0 0
40127 1 0 0 0 0
41128 1 6 0 0 0
43129 1 6 0 0 0
45130 1 1 0 0 0
46131 1 0 0 0 0
46132 1 0 0 0 0
47133 1 0 0 0 0
48134 1 1 0 0 0
49135 1 0 0 0 0
50136 1 6 0 0 0
51137 1 0 0 0 0
53138 1 0 0 0 0
53139 1 0 0 0 0
53140 1 0 0 0 0
55141 1 1 0 0 0
57142 1 6 0 0 0
58143 1 0 0 0 0
58144 1 0 0 0 0
59145 1 0 0 0 0
60146 1 6 0 0 0
61147 1 0 0 0 0
63148 1 0 0 0 0
65149 1 0 0 0 0
65150 1 0 0 0 0
67151 1 6 0 0 0
68152 1 0 0 0 0
70153 1 0 0 0 0
72154 1 0 0 0 0
73155 1 0 0 0 0
76156 1 0 0 0 0
77157 1 0 0 0 0
77158 1 0 0 0 0
78159 1 0 0 0 0
78160 1 0 0 0 0
81161 1 1 0 0 0
86162 1 0 0 0 0
86163 1 0 0 0 0
88164 1 0 0 0 0
90165 1 0 0 0 0
90166 1 0 0 0 0
M END
> <DATABASE_ID>
NP0021348
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@@]([H])(O[C@@]([H])(C2=C([H])N=C([H])N2[H])[C@]([H])(N([H])C(=O)C2=NC(=NC(N([H])[H])=C2C([H])([H])[H])[C@]([H])(N([H])C([H])([H])[C@]([H])(N([H])[H])C(=O)N([H])[H])C([H])([H])C(=O)N([H])[H])C(=O)N([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C2=N[C@]([H])(C3=NC(=C([H])S3)C(=O)N([H])[H])C([H])([H])S2)C(=O)C([H])([H])[H])C([H])([H])[H])[C@](O[C@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@](O[H])(C(=O)N([H])[H])[C@@]2([H])O[H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C51H75N17O21S2/c1-16-29(65-41(68-38(16)54)21(8-27(53)72)60-9-20(52)39(55)78)44(82)67-31(34(22-10-58-15-61-22)88-49-50(5,36(76)33(74)25(11-69)87-49)89-47-37(77)51(85,48(57)84)35(75)26(12-70)86-47)45(83)62-18(3)32(73)17(2)42(80)66-30(19(4)71)43(81)59-7-6-28-63-24(14-90-28)46-64-23(13-91-46)40(56)79/h10,13,15,17-18,20-21,24-26,30-37,47,49,60,69-70,73-77,85H,6-9,11-12,14,52H2,1-5H3,(H2,53,72)(H2,55,78)(H2,56,79)(H2,57,84)(H,58,61)(H,59,81)(H,62,83)(H,66,80)(H,67,82)(H2,54,65,68)/t17-,18+,20+,21-,24+,25+,26+,30+,31+,32+,33-,34+,35+,36+,37+,47+,49+,50+,51-/m1/s1
> <INCHI_KEY>
QRBLKGHRWFGINE-UGWAGOLRSA-N
> <FORMULA>
C51H75N17O21S2
> <MOLECULAR_WEIGHT>
1326.38
> <EXACT_MASS>
1325.476484851
> <JCHEM_ACCEPTOR_COUNT>
29
> <JCHEM_ATOM_COUNT>
166
> <JCHEM_AVERAGE_POLARIZABILITY>
127.81309260893937
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(4S)-2-{2-[(2S)-2-[(2R,3S,4S)-4-[(2S)-2-({6-amino-2-[(1R)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-3-{[(2R,3S,4S,5S,6S)-3-{[(2S,3R,4R,5S,6S)-4-carbamoyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy}-3-(1H-imidazol-5-yl)propanamido]-3-hydroxy-2-methylpentanamido]-3-oxobutanamido]ethyl}-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide
> <ALOGPS_LOGP>
-1.64
> <JCHEM_LOGP>
-11.012143608333334
> <ALOGPS_LOGS>
-4.02
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.19432191184023
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.61348969387124
> <JCHEM_PKA_STRONGEST_BASIC>
7.669337249811626
> <JCHEM_POLAR_SURFACE_AREA>
648.3700000000001
> <JCHEM_REFRACTIVITY>
309.89010000000013
> <JCHEM_ROTATABLE_BOND_COUNT>
31
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.26e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(4S)-2-{2-[(2S)-2-[(2R,3S,4S)-4-[(2S)-2-({6-amino-2-[(1R)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-3-{[(2R,3S,4S,5S,6S)-3-{[(2S,3R,4R,5S,6S)-4-carbamoyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy}-3-(3H-imidazol-4-yl)propanamido]-3-hydroxy-2-methylpentanamido]-3-oxobutanamido]ethyl}-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021348 (Phleomycin)
RDKit 3D
166171 0 0 0 0 0 0 0 0999 V2000
5.1331 0.0685 6.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2562 0.5616 5.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6332 -0.3198 4.5286 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9455 1.9167 4.8221 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6425 2.0771 4.3128 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6564 3.0283 4.5511 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7313 4.0083 5.3086 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3406 2.8483 3.8050 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4128 3.8385 2.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8245 3.0855 4.6728 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8168 2.2503 5.8101 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1379 2.8096 3.9426 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2224 3.0932 4.9856 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3145 1.3975 3.5971 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7269 0.9104 2.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9206 1.8060 1.4562 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9796 -0.4655 1.9872 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4365 -0.5091 0.5766 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6822 0.1363 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3020 0.7442 1.1963 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1924 0.0323 -1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6836 -0.8837 -1.9282 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1811 -0.9870 -3.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6891 -2.0715 -4.0938 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3061 -1.7250 -4.4984 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6521 -2.6613 -5.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2947 -2.3389 -5.7973 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1915 -3.6960 -5.8075 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7501 -3.3358 -3.4110 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6292 -4.3108 -3.9871 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5697 -5.6018 -3.1861 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9731 -5.3718 -1.8348 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2250 -6.1888 -3.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6941 -6.6099 -4.5371 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5081 -6.3484 -2.2622 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1747 -0.1653 -3.5145 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7207 0.7577 -2.7235 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7750 1.6037 -3.1172 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2157 0.8725 -1.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7910 1.8748 -0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0513 -1.5494 2.3185 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7859 -1.6196 1.9080 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4958 -2.4099 0.8341 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0864 -3.6758 1.2947 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0826 -3.3346 2.1802 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7192 -4.5954 2.7787 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7172 -4.2575 3.6720 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1985 -2.6608 1.4143 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9202 -3.5100 0.6213 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7015 -1.4088 0.6896 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2439 -0.5554 1.6943 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5202 -1.8343 -0.1308 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9228 -3.0839 -0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0315 -0.9763 -0.9902 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7797 -0.2393 -1.7792 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5478 1.0870 -1.4645 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1166 1.8184 -2.3970 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1880 3.2485 -1.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8424 4.0387 -2.8564 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4730 1.8182 -3.7699 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4913 1.6252 -4.7506 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4557 0.6635 -3.8779 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4906 0.9878 -2.9808 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9347 0.3887 -5.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1721 -0.0190 -6.2854 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2194 0.5674 -5.3769 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6670 -0.5131 -3.2599 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4200 -1.6324 -3.6390 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3869 -2.2959 3.5935 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1550 -1.8971 4.6485 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2025 -2.8930 5.5837 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4728 -3.9044 5.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9755 -3.5418 3.9109 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8601 2.4400 3.6991 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2771 3.6184 3.7520 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1917 1.6064 2.6412 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0556 1.8601 1.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8974 0.8119 0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8616 0.9841 -0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0490 1.4014 -0.7191 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7459 1.4503 -1.8856 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8382 2.7404 -2.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2843 3.9133 -2.5353 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5555 4.8751 -3.3476 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9791 6.2278 -3.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1201 6.5621 -2.2067 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2328 7.1230 -4.1129 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4906 4.6030 -4.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8924 2.9904 -4.0127 S 0 0 0 0 0 0 0 0 0 0 0 0
8.2104 0.4132 -2.8977 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4444 0.5767 -2.3965 S 0 0 0 0 0 0 0 0 0 0 0 0
6.0337 0.6934 6.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5865 -0.0810 7.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5521 -0.9587 6.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0490 2.6781 5.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3164 1.2907 3.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3053 1.8681 3.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1676 3.4622 1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5440 3.9619 2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7944 4.7870 3.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8514 4.1334 5.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0057 2.3928 6.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3040 3.4940 3.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2213 4.1900 5.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2123 2.7261 4.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8504 2.6094 5.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0979 0.6848 4.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9711 -0.7088 2.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8934 -0.9668 -0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3881 -2.0907 -4.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3093 -0.6793 -4.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6981 -1.6829 -3.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4999 -2.9798 -5.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2187 -1.4358 -6.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9603 -5.2002 3.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.9244 -2.2757 2.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8507 3.6246 -1.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7018 0.7245 -6.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.3613 -1.4779 -3.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.7284 0.6263 2.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9113 2.8783 1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1552 1.7864 1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.8519 1.0183 0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8223 1.1193 -1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1217 6.2775 -2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4428 7.1303 -1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8617 5.2878 -5.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5627 -0.6127 -2.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3401 0.7222 -3.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
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15 17 1 0
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90165 1 0
90166 1 0
M END
PDB for NP0021348 (Phleomycin)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 5.133 0.069 6.239 0.00 0.00 C+0 HETATM 2 C UNK 0 4.256 0.562 5.217 0.00 0.00 C+0 HETATM 3 O UNK 0 3.633 -0.320 4.529 0.00 0.00 O+0 HETATM 4 C UNK 0 3.946 1.917 4.822 0.00 0.00 C+0 HETATM 5 N UNK 0 2.643 2.077 4.313 0.00 0.00 N+0 HETATM 6 C UNK 0 1.656 3.028 4.551 0.00 0.00 C+0 HETATM 7 O UNK 0 1.731 4.008 5.309 0.00 0.00 O+0 HETATM 8 C UNK 0 0.341 2.848 3.805 0.00 0.00 C+0 HETATM 9 C UNK 0 0.413 3.838 2.645 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.825 3.086 4.673 0.00 0.00 C+0 HETATM 11 O UNK 0 -0.817 2.250 5.810 0.00 0.00 O+0 HETATM 12 C UNK 0 -2.138 2.810 3.943 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.222 3.093 4.986 0.00 0.00 C+0 HETATM 14 N UNK 0 -2.314 1.397 3.597 0.00 0.00 N+0 HETATM 15 C UNK 0 -2.727 0.910 2.370 0.00 0.00 C+0 HETATM 16 O UNK 0 -2.921 1.806 1.456 0.00 0.00 O+0 HETATM 17 C UNK 0 -2.980 -0.466 1.987 0.00 0.00 C+0 HETATM 18 N UNK 0 -3.437 -0.509 0.577 0.00 0.00 N+0 HETATM 19 C UNK 0 -4.682 0.136 0.312 0.00 0.00 C+0 HETATM 20 O UNK 0 -5.302 0.744 1.196 0.00 0.00 O+0 HETATM 21 C UNK 0 -5.192 0.032 -1.070 0.00 0.00 C+0 HETATM 22 N UNK 0 -4.684 -0.884 -1.928 0.00 0.00 N+0 HETATM 23 C UNK 0 -5.181 -0.987 -3.163 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.689 -2.071 -4.094 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.306 -1.725 -4.498 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.652 -2.661 -5.392 0.00 0.00 C+0 HETATM 27 N UNK 0 -1.295 -2.339 -5.797 0.00 0.00 N+0 HETATM 28 O UNK 0 -3.192 -3.696 -5.808 0.00 0.00 O+0 HETATM 29 N UNK 0 -4.750 -3.336 -3.411 0.00 0.00 N+0 HETATM 30 C UNK 0 -5.629 -4.311 -3.987 0.00 0.00 C+0 HETATM 31 C UNK 0 -5.570 -5.602 -3.186 0.00 0.00 C+0 HETATM 32 N UNK 0 -5.973 -5.372 -1.835 0.00 0.00 N+0 HETATM 33 C UNK 0 -4.225 -6.189 -3.267 0.00 0.00 C+0 HETATM 34 N UNK 0 -3.694 -6.610 -4.537 0.00 0.00 N+0 HETATM 35 O UNK 0 -3.508 -6.348 -2.262 0.00 0.00 O+0 HETATM 36 N UNK 0 -6.175 -0.165 -3.515 0.00 0.00 N+0 HETATM 37 C UNK 0 -6.721 0.758 -2.724 0.00 0.00 C+0 HETATM 38 N UNK 0 -7.775 1.604 -3.117 0.00 0.00 N+0 HETATM 39 C UNK 0 -6.216 0.873 -1.434 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.791 1.875 -0.500 0.00 0.00 C+0 HETATM 41 C UNK 0 -2.051 -1.549 2.318 0.00 0.00 C+0 HETATM 42 O UNK 0 -0.786 -1.620 1.908 0.00 0.00 O+0 HETATM 43 C UNK 0 -0.496 -2.410 0.834 0.00 0.00 C+0 HETATM 44 O UNK 0 0.086 -3.676 1.295 0.00 0.00 O+0 HETATM 45 C UNK 0 1.083 -3.335 2.180 0.00 0.00 C+0 HETATM 46 C UNK 0 1.719 -4.595 2.779 0.00 0.00 C+0 HETATM 47 O UNK 0 2.717 -4.258 3.672 0.00 0.00 O+0 HETATM 48 C UNK 0 2.199 -2.661 1.414 0.00 0.00 C+0 HETATM 49 O UNK 0 2.920 -3.510 0.621 0.00 0.00 O+0 HETATM 50 C UNK 0 1.702 -1.409 0.690 0.00 0.00 C+0 HETATM 51 O UNK 0 1.244 -0.555 1.694 0.00 0.00 O+0 HETATM 52 C UNK 0 0.520 -1.834 -0.131 0.00 0.00 C+0 HETATM 53 C UNK 0 0.923 -3.084 -0.978 0.00 0.00 C+0 HETATM 54 O UNK 0 -0.032 -0.976 -0.990 0.00 0.00 O+0 HETATM 55 C UNK 0 0.780 -0.239 -1.779 0.00 0.00 C+0 HETATM 56 O UNK 0 0.548 1.087 -1.464 0.00 0.00 O+0 HETATM 57 C UNK 0 -0.117 1.818 -2.397 0.00 0.00 C+0 HETATM 58 C UNK 0 -0.188 3.248 -1.917 0.00 0.00 C+0 HETATM 59 O UNK 0 -0.842 4.039 -2.856 0.00 0.00 O+0 HETATM 60 C UNK 0 0.473 1.818 -3.770 0.00 0.00 C+0 HETATM 61 O UNK 0 -0.491 1.625 -4.751 0.00 0.00 O+0 HETATM 62 C UNK 0 1.456 0.664 -3.878 0.00 0.00 C+0 HETATM 63 O UNK 0 2.491 0.988 -2.981 0.00 0.00 O+0 HETATM 64 C UNK 0 1.935 0.389 -5.218 0.00 0.00 C+0 HETATM 65 N UNK 0 1.172 -0.019 -6.285 0.00 0.00 N+0 HETATM 66 O UNK 0 3.219 0.567 -5.377 0.00 0.00 O+0 HETATM 67 C UNK 0 0.667 -0.513 -3.260 0.00 0.00 C+0 HETATM 68 O UNK 0 1.420 -1.632 -3.639 0.00 0.00 O+0 HETATM 69 C UNK 0 -2.387 -2.296 3.594 0.00 0.00 C+0 HETATM 70 C UNK 0 -3.155 -1.897 4.649 0.00 0.00 C+0 HETATM 71 N UNK 0 -3.203 -2.893 5.584 0.00 0.00 N+0 HETATM 72 C UNK 0 -2.473 -3.904 5.120 0.00 0.00 C+0 HETATM 73 N UNK 0 -1.976 -3.542 3.911 0.00 0.00 N+0 HETATM 74 C UNK 0 4.860 2.440 3.699 0.00 0.00 C+0 HETATM 75 O UNK 0 5.277 3.618 3.752 0.00 0.00 O+0 HETATM 76 N UNK 0 5.192 1.606 2.641 0.00 0.00 N+0 HETATM 77 C UNK 0 6.056 1.860 1.542 0.00 0.00 C+0 HETATM 78 C UNK 0 5.897 0.812 0.459 0.00 0.00 C+0 HETATM 79 C UNK 0 6.862 0.984 -0.651 0.00 0.00 C+0 HETATM 80 N UNK 0 8.049 1.401 -0.719 0.00 0.00 N+0 HETATM 81 C UNK 0 8.746 1.450 -1.886 0.00 0.00 C+0 HETATM 82 C UNK 0 8.838 2.740 -2.615 0.00 0.00 C+0 HETATM 83 N UNK 0 8.284 3.913 -2.535 0.00 0.00 N+0 HETATM 84 C UNK 0 8.556 4.875 -3.348 0.00 0.00 C+0 HETATM 85 C UNK 0 7.979 6.228 -3.258 0.00 0.00 C+0 HETATM 86 N UNK 0 7.120 6.562 -2.207 0.00 0.00 N+0 HETATM 87 O UNK 0 8.233 7.123 -4.113 0.00 0.00 O+0 HETATM 88 C UNK 0 9.491 4.603 -4.340 0.00 0.00 C+0 HETATM 89 S UNK 0 9.892 2.990 -4.013 0.00 0.00 S+0 HETATM 90 C UNK 0 8.210 0.413 -2.898 0.00 0.00 C+0 HETATM 91 S UNK 0 6.444 0.577 -2.397 0.00 0.00 S+0 HETATM 92 H UNK 0 6.034 0.693 6.473 0.00 0.00 H+0 HETATM 93 H UNK 0 4.587 -0.081 7.220 0.00 0.00 H+0 HETATM 94 H UNK 0 5.552 -0.959 6.023 0.00 0.00 H+0 HETATM 95 H UNK 0 4.049 2.678 5.668 0.00 0.00 H+0 HETATM 96 H UNK 0 2.316 1.291 3.585 0.00 0.00 H+0 HETATM 97 H UNK 0 0.305 1.868 3.350 0.00 0.00 H+0 HETATM 98 H UNK 0 1.168 3.462 1.938 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.544 3.962 2.125 0.00 0.00 H+0 HETATM 100 H UNK 0 0.794 4.787 3.082 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.851 4.133 5.035 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.006 2.393 6.355 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.304 3.494 3.108 0.00 0.00 H+0 HETATM 104 H UNK 0 -3.221 4.190 5.166 0.00 0.00 H+0 HETATM 105 H UNK 0 -4.212 2.726 4.685 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.850 2.609 5.939 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.098 0.685 4.356 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.971 -0.709 2.540 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.893 -0.967 -0.128 0.00 0.00 H+0 HETATM 110 H UNK 0 -5.388 -2.091 -4.971 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.309 -0.679 -4.934 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.698 -1.683 -3.531 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.500 -2.980 -5.596 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.219 -1.436 -6.297 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.047 -3.170 -2.430 0.00 0.00 H+0 HETATM 116 H UNK 0 -6.682 -3.865 -3.850 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.486 -4.451 -5.042 0.00 0.00 H+0 HETATM 118 H UNK 0 -6.298 -6.310 -3.684 0.00 0.00 H+0 HETATM 119 H UNK 0 -6.664 -4.613 -1.715 0.00 0.00 H+0 HETATM 120 H UNK 0 -5.187 -5.304 -1.166 0.00 0.00 H+0 HETATM 121 H UNK 0 -4.262 -6.549 -5.404 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.712 -6.982 -4.594 0.00 0.00 H+0 HETATM 123 H UNK 0 -7.665 2.628 -3.090 0.00 0.00 H+0 HETATM 124 H UNK 0 -8.667 1.196 -3.442 0.00 0.00 H+0 HETATM 125 H UNK 0 -7.355 1.343 0.312 0.00 0.00 H+0 HETATM 126 H UNK 0 -7.569 2.485 -1.049 0.00 0.00 H+0 HETATM 127 H UNK 0 -6.060 2.589 -0.102 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.535 -2.412 1.562 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.418 -2.734 0.312 0.00 0.00 H+0 HETATM 130 H UNK 0 0.781 -2.664 2.980 0.00 0.00 H+0 HETATM 131 H UNK 0 0.960 -5.200 3.288 0.00 0.00 H+0 HETATM 132 H UNK 0 2.146 -5.216 1.958 0.00 0.00 H+0 HETATM 133 H UNK 0 2.437 -3.535 4.277 0.00 0.00 H+0 HETATM 134 H UNK 0 2.924 -2.276 2.194 0.00 0.00 H+0 HETATM 135 H UNK 0 3.878 -3.364 0.576 0.00 0.00 H+0 HETATM 136 H UNK 0 2.562 -1.036 0.154 0.00 0.00 H+0 HETATM 137 H UNK 0 1.548 -0.842 2.589 0.00 0.00 H+0 HETATM 138 H UNK 0 0.206 -3.223 -1.811 0.00 0.00 H+0 HETATM 139 H UNK 0 0.869 -4.003 -0.380 0.00 0.00 H+0 HETATM 140 H UNK 0 1.923 -3.003 -1.376 0.00 0.00 H+0 HETATM 141 H UNK 0 1.887 -0.398 -1.591 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.164 1.457 -2.464 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.681 3.313 -0.916 0.00 0.00 H+0 HETATM 144 H UNK 0 0.851 3.625 -1.831 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.664 3.588 -3.198 0.00 0.00 H+0 HETATM 146 H UNK 0 1.025 2.743 -4.020 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.750 2.453 -5.194 0.00 0.00 H+0 HETATM 148 H UNK 0 2.649 1.981 -3.083 0.00 0.00 H+0 HETATM 149 H UNK 0 1.085 -1.052 -6.496 0.00 0.00 H+0 HETATM 150 H UNK 0 0.702 0.725 -6.873 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.352 -0.558 -3.646 0.00 0.00 H+0 HETATM 152 H UNK 0 2.361 -1.478 -3.319 0.00 0.00 H+0 HETATM 153 H UNK 0 -3.687 -0.979 4.800 0.00 0.00 H+0 HETATM 154 H UNK 0 -2.279 -4.878 5.602 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.369 -4.191 3.358 0.00 0.00 H+0 HETATM 156 H UNK 0 4.728 0.626 2.644 0.00 0.00 H+0 HETATM 157 H UNK 0 5.911 2.878 1.150 0.00 0.00 H+0 HETATM 158 H UNK 0 7.155 1.786 1.849 0.00 0.00 H+0 HETATM 159 H UNK 0 5.845 -0.216 0.794 0.00 0.00 H+0 HETATM 160 H UNK 0 4.852 1.018 0.025 0.00 0.00 H+0 HETATM 161 H UNK 0 9.822 1.119 -1.635 0.00 0.00 H+0 HETATM 162 H UNK 0 6.122 6.277 -2.198 0.00 0.00 H+0 HETATM 163 H UNK 0 7.443 7.130 -1.363 0.00 0.00 H+0 HETATM 164 H UNK 0 9.862 5.288 -5.126 0.00 0.00 H+0 HETATM 165 H UNK 0 8.563 -0.613 -2.652 0.00 0.00 H+0 HETATM 166 H UNK 0 8.340 0.722 -3.928 0.00 0.00 H+0 CONECT 1 2 92 93 94 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 74 95 CONECT 5 4 6 96 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 10 97 CONECT 9 8 98 99 100 CONECT 10 8 11 12 101 CONECT 11 10 102 CONECT 12 10 13 14 103 CONECT 13 12 104 105 106 CONECT 14 12 15 107 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 41 108 CONECT 18 17 19 109 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 39 CONECT 22 21 23 CONECT 23 22 24 36 CONECT 24 23 25 29 110 CONECT 25 24 26 111 112 CONECT 26 25 27 28 CONECT 27 26 113 114 CONECT 28 26 CONECT 29 24 30 115 CONECT 30 29 31 116 117 CONECT 31 30 32 33 118 CONECT 32 31 119 120 CONECT 33 31 34 35 CONECT 34 33 121 122 CONECT 35 33 CONECT 36 23 37 CONECT 37 36 38 39 CONECT 38 37 123 124 CONECT 39 37 40 21 CONECT 40 39 125 126 127 CONECT 41 17 42 69 128 CONECT 42 41 43 CONECT 43 42 44 52 129 CONECT 44 43 45 CONECT 45 44 46 48 130 CONECT 46 45 47 131 132 CONECT 47 46 133 CONECT 48 45 49 50 134 CONECT 49 48 135 CONECT 50 48 51 52 136 CONECT 51 50 137 CONECT 52 50 53 54 43 CONECT 53 52 138 139 140 CONECT 54 52 55 CONECT 55 54 56 67 141 CONECT 56 55 57 CONECT 57 56 58 60 142 CONECT 58 57 59 143 144 CONECT 59 58 145 CONECT 60 57 61 62 146 CONECT 61 60 147 CONECT 62 60 63 64 67 CONECT 63 62 148 CONECT 64 62 65 66 CONECT 65 64 149 150 CONECT 66 64 CONECT 67 62 68 55 151 CONECT 68 67 152 CONECT 69 41 70 73 CONECT 70 69 71 153 CONECT 71 70 72 CONECT 72 71 73 154 CONECT 73 72 69 155 CONECT 74 4 75 76 CONECT 75 74 CONECT 76 74 77 156 CONECT 77 76 78 157 158 CONECT 78 77 79 159 160 CONECT 79 78 80 91 CONECT 80 79 81 CONECT 81 80 82 90 161 CONECT 82 81 83 89 CONECT 83 82 84 CONECT 84 83 85 88 CONECT 85 84 86 87 CONECT 86 85 162 163 CONECT 87 85 CONECT 88 84 89 164 CONECT 89 88 82 CONECT 90 81 91 165 166 CONECT 91 90 79 CONECT 92 1 CONECT 93 1 CONECT 94 1 CONECT 95 4 CONECT 96 5 CONECT 97 8 CONECT 98 9 CONECT 99 9 CONECT 100 9 CONECT 101 10 CONECT 102 11 CONECT 103 12 CONECT 104 13 CONECT 105 13 CONECT 106 13 CONECT 107 14 CONECT 108 17 CONECT 109 18 CONECT 110 24 CONECT 111 25 CONECT 112 25 CONECT 113 27 CONECT 114 27 CONECT 115 29 CONECT 116 30 CONECT 117 30 CONECT 118 31 CONECT 119 32 CONECT 120 32 CONECT 121 34 CONECT 122 34 CONECT 123 38 CONECT 124 38 CONECT 125 40 CONECT 126 40 CONECT 127 40 CONECT 128 41 CONECT 129 43 CONECT 130 45 CONECT 131 46 CONECT 132 46 CONECT 133 47 CONECT 134 48 CONECT 135 49 CONECT 136 50 CONECT 137 51 CONECT 138 53 CONECT 139 53 CONECT 140 53 CONECT 141 55 CONECT 142 57 CONECT 143 58 CONECT 144 58 CONECT 145 59 CONECT 146 60 CONECT 147 61 CONECT 148 63 CONECT 149 65 CONECT 150 65 CONECT 151 67 CONECT 152 68 CONECT 153 70 CONECT 154 72 CONECT 155 73 CONECT 156 76 CONECT 157 77 CONECT 158 77 CONECT 159 78 CONECT 160 78 CONECT 161 81 CONECT 162 86 CONECT 163 86 CONECT 164 88 CONECT 165 90 CONECT 166 90 MASTER 0 0 0 0 0 0 0 0 166 0 342 0 END SMILES for NP0021348 (Phleomycin)[H]OC([H])([H])[C@]1([H])O[C@@]([H])(O[C@@]([H])(C2=C([H])N=C([H])N2[H])[C@]([H])(N([H])C(=O)C2=NC(=NC(N([H])[H])=C2C([H])([H])[H])[C@]([H])(N([H])C([H])([H])[C@]([H])(N([H])[H])C(=O)N([H])[H])C([H])([H])C(=O)N([H])[H])C(=O)N([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C2=N[C@]([H])(C3=NC(=C([H])S3)C(=O)N([H])[H])C([H])([H])S2)C(=O)C([H])([H])[H])C([H])([H])[H])[C@](O[C@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@](O[H])(C(=O)N([H])[H])[C@@]2([H])O[H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0021348 (Phleomycin)InChI=1S/C51H75N17O21S2/c1-16-29(65-41(68-38(16)54)21(8-27(53)72)60-9-20(52)39(55)78)44(82)67-31(34(22-10-58-15-61-22)88-49-50(5,36(76)33(74)25(11-69)87-49)89-47-37(77)51(85,48(57)84)35(75)26(12-70)86-47)45(83)62-18(3)32(73)17(2)42(80)66-30(19(4)71)43(81)59-7-6-28-63-24(14-90-28)46-64-23(13-91-46)40(56)79/h10,13,15,17-18,20-21,24-26,30-37,47,49,60,69-70,73-77,85H,6-9,11-12,14,52H2,1-5H3,(H2,53,72)(H2,55,78)(H2,56,79)(H2,57,84)(H,58,61)(H,59,81)(H,62,83)(H,66,80)(H,67,82)(H2,54,65,68)/t17-,18+,20+,21-,24+,25+,26+,30+,31+,32+,33-,34+,35+,36+,37+,47+,49+,50+,51-/m1/s1 3D Structure for NP0021348 (Phleomycin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C51H75N17O21S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1326.3800 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1325.47648 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(4S)-2-{2-[(2S)-2-[(2R,3S,4S)-4-[(2S)-2-({6-amino-2-[(1R)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-3-{[(2R,3S,4S,5S,6S)-3-{[(2S,3R,4R,5S,6S)-4-carbamoyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy}-3-(1H-imidazol-5-yl)propanamido]-3-hydroxy-2-methylpentanamido]-3-oxobutanamido]ethyl}-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-[(4S)-2-{2-[(2S)-2-[(2R,3S,4S)-4-[(2S)-2-({6-amino-2-[(1R)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-3-{[(2R,3S,4S,5S,6S)-3-{[(2S,3R,4R,5S,6S)-4-carbamoyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy}-3-(3H-imidazol-4-yl)propanamido]-3-hydroxy-2-methylpentanamido]-3-oxobutanamido]ethyl}-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(NC(=O)C(NC(=O)C1=C(C)C(N)=NC(=N1)C(CC(N)=O)NCC(N)C(N)=O)C(O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@]1(C)O[C@@H]1OC(CO)[C@H](O)[C@@](O)([C@H]1O)C(N)=O)C1=CN=CN1)C(O)C(C)C(=O)NC(C(C)=O)C(=O)NCCC1=NC(CS1)C1=NC(=CS1)C(N)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C51H75N17O21S2/c1-16-29(65-41(68-38(16)54)21(8-27(53)72)60-9-20(52)39(55)78)44(82)67-31(34(22-10-58-15-61-22)88-49-50(5,36(76)33(74)25(11-69)87-49)89-47-37(77)51(85,48(57)84)35(75)26(12-70)86-47)45(83)62-18(3)32(73)17(2)42(80)66-30(19(4)71)43(81)59-7-6-28-63-24(14-90-28)46-64-23(13-91-46)40(56)79/h10,13,15,17-18,20-21,24-26,30-37,47,49,60,69-70,73-77,85H,6-9,11-12,14,52H2,1-5H3,(H2,53,72)(H2,55,78)(H2,56,79)(H2,57,84)(H,58,61)(H,59,81)(H,62,83)(H,66,80)(H,67,82)(H2,54,65,68)/t17?,18?,20?,21?,24?,25-,26?,30?,31?,32?,33+,34?,35-,36-,37-,47-,49-,50-,51+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QRBLKGHRWFGINE-UGWAGOLRSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | NPA020039 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 65422 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 72511 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| General References |
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