Showing NP-Card for Caspofungin (NP0004546)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:00:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:49:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004546 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Caspofungin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Caspofungin, also known as cancidas, belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Caspofungin is found in Glarea lozoyensis. Caspofungin was first documented in 2003 (PMID: 12615851). Based on a literature review a significant number of articles have been published on Caspofungin (PMID: 34390244) (PMID: 34370582) (PMID: 34368017) (PMID: 34367400) (PMID: 34367087) (PMID: 34367086). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0004546 (Caspofungin)
Mrv1652307012117533D
165168 0 0 0 0 999 V2000
14.5795 -2.5048 -2.3692 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6201 -1.5385 -1.6674 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8665 -2.2258 -0.5783 C 0 0 1 0 0 0 0 0 0 0 0 0
13.7952 -2.7841 0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7113 -1.4871 -0.0317 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9390 -0.1729 0.6094 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5318 0.9018 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6302 0.3406 1.1883 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5523 0.5190 0.1712 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3075 1.0330 0.8426 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7549 0.1365 1.9023 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3961 -1.2310 1.4101 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3878 -1.2615 0.3124 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0802 -0.6275 0.6941 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0825 -0.6798 -0.4495 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8212 -0.0393 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7354 0.4425 1.0929 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6891 0.0849 -0.9278 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4915 0.7467 -0.4596 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3656 2.0195 -1.2934 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9074 2.7826 -0.9754 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6631 1.9370 -0.1299 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6018 3.9966 -0.0835 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4344 5.1746 -0.8721 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.0162 6.3478 -0.1843 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1371 7.4787 -1.2062 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0725 7.7773 -1.9036 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.4967 4.1039 1.0380 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8412 3.6988 1.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1949 2.9595 2.1053 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9380 4.0515 0.1888 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9312 5.5581 -0.0933 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2699 5.7877 -1.4080 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9243 6.1164 0.8768 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3208 4.9369 1.7723 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2493 3.8678 0.7431 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2272 2.9359 0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4190 3.1740 0.8424 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0856 1.6978 -0.3941 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4184 1.7988 -1.8326 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0038 0.6682 -2.5185 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2308 3.0219 -2.6010 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0081 4.2329 -2.2118 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4486 4.0152 -2.2898 N 0 0 2 0 0 0 0 0 0 0 0 0
-6.8462 0.6108 0.1873 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1486 -0.6797 -0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3884 -0.9536 -0.5602 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2833 -1.8717 -0.3985 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1578 -3.1191 -0.3342 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2133 -3.0405 -1.2400 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6785 -3.3936 1.0612 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5650 -2.4296 1.5207 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3854 -4.6991 1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6134 -4.8900 0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2711 -6.0958 0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7086 -7.1988 1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3692 -8.4375 1.0613 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4801 -7.0435 1.6487 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8276 -5.8301 1.6430 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1883 -1.9468 0.5273 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1859 -2.9114 0.5292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9798 -3.5731 1.6286 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2841 -3.3162 -0.5630 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7979 -4.6391 -1.1651 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6155 -5.5400 -1.2459 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6154 -6.2376 -2.4599 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4459 -4.6319 -1.1226 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9257 -3.6338 -0.1349 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2279 -3.1254 0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7875 -3.9560 1.8345 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9029 -1.7041 1.2599 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2093 -1.3316 2.7015 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4097 -0.1134 3.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5449 -1.2446 2.9913 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4338 -0.7959 0.2967 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6799 -0.1291 -0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0379 -0.2830 -1.9076 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4768 -2.7141 -1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0072 -3.4342 -2.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8686 -2.0205 -3.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2436 -0.6929 -1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9515 -1.1779 -2.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4328 -3.1633 -1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3588 -3.6107 -0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1799 -3.2511 1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5261 -2.0564 0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2033 -2.1450 0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0111 -1.3056 -0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6168 -0.2799 1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5982 1.1230 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0073 1.8717 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3336 0.7514 -1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7636 1.2936 1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2417 -0.3779 1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3061 -0.4512 -0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8167 1.2507 -0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5734 1.9977 1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5052 1.2786 0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4210 0.0354 2.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8244 0.6195 2.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9722 -1.7969 2.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2950 -1.8032 1.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2183 -2.3252 0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7624 -0.7787 -0.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6064 -1.1549 1.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2051 0.4435 0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5376 -0.1362 -1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9076 -1.7484 -0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7495 -0.3110 -1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6487 0.9941 0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2762 2.5938 -1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2814 1.6749 -2.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4376 3.0758 -1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1188 1.9303 0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4412 3.7602 0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1800 5.3504 -1.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6808 6.7103 0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0172 6.2429 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9266 7.2074 -1.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5286 8.3599 -0.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9181 7.5941 -1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0864 7.4109 -2.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0623 4.5490 1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8631 3.5464 -0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9123 5.9751 0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7456 5.2441 -2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4801 6.9028 1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8342 6.4772 0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3080 5.0357 2.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5327 4.7956 2.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9639 1.4568 -0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6079 1.6448 -1.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3931 0.6224 -3.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1762 3.3458 -2.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5698 2.7889 -3.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7636 4.7340 -1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8213 5.0081 -3.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8586 3.5726 -1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7198 3.5824 -3.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2656 0.9149 1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8668 -1.8475 -1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5477 -3.9923 -0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2471 -3.8527 -1.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8024 -3.4753 1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4807 -2.7946 1.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0732 -4.0254 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2522 -6.2024 -0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2105 -9.0927 0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0407 -7.9246 2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8627 -5.6935 2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1617 -1.1888 1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3161 -2.5987 -1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2137 -4.5131 -2.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5021 -5.1264 -0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5842 -6.2873 -0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1342 -4.1587 -2.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6035 -5.2273 -0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2339 -1.6063 1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7949 -2.1658 3.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
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68 63 1 0 0 0 0
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5 87 1 0 0 0 0
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75165 1 0 0 0 0
M END
3D MOL for NP0004546 (Caspofungin)
RDKit 3D
165168 0 0 0 0 0 0 0 0999 V2000
14.5795 -2.5048 -2.3692 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6201 -1.5385 -1.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8665 -2.2258 -0.5783 C 0 0 1 0 0 0 0 0 0 0 0 0
13.7952 -2.7841 0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7113 -1.4871 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9390 -0.1729 0.6094 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5318 0.9018 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6302 0.3406 1.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5523 0.5190 0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3075 1.0330 0.8426 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7549 0.1365 1.9023 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3961 -1.2310 1.4101 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3878 -1.2615 0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0802 -0.6275 0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0825 -0.6798 -0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8212 -0.0393 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7354 0.4425 1.0929 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6891 0.0849 -0.9278 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4915 0.7467 -0.4596 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3656 2.0195 -1.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9074 2.7826 -0.9754 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6631 1.9370 -0.1299 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6018 3.9966 -0.0835 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4344 5.1746 -0.8721 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0162 6.3478 -0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1371 7.4787 -1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0725 7.7773 -1.9036 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4967 4.1039 1.0380 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8412 3.6988 1.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1949 2.9595 2.1053 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9380 4.0515 0.1888 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9312 5.5581 -0.0933 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2699 5.7877 -1.4080 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9243 6.1164 0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3208 4.9369 1.7723 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2493 3.8678 0.7431 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2272 2.9359 0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4190 3.1740 0.8424 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.0038 0.6682 -2.5185 O 0 0 0 0 0 0 0 0 0 0 0 0
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75165 1 0
M END
3D SDF for NP0004546 (Caspofungin)
Mrv1652307012117533D
165168 0 0 0 0 999 V2000
14.5795 -2.5048 -2.3692 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6201 -1.5385 -1.6674 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8665 -2.2258 -0.5783 C 0 0 1 0 0 0 0 0 0 0 0 0
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11.7113 -1.4871 -0.0317 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9390 -0.1729 0.6094 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5318 0.9018 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6302 0.3406 1.1883 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5523 0.5190 0.1712 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3075 1.0330 0.8426 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7549 0.1365 1.9023 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3961 -1.2310 1.4101 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3878 -1.2615 0.3124 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.0825 -0.6798 -0.4495 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8212 -0.0393 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7354 0.4425 1.0929 O 0 0 0 0 0 0 0 0 0 0 0 0
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7.5052 1.2786 0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4210 0.0354 2.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8244 0.6195 2.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7456 5.2441 -2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4801 6.9028 1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8342 6.4772 0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3080 5.0357 2.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5327 4.7956 2.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9639 1.4568 -0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.2522 -6.2024 -0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2105 -9.0927 0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.8627 -5.6935 2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1617 -1.1888 1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8735 0.8290 2.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7807 -0.3359 3.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4935 -0.6228 0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 8 1 0 0 0 0
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51 52 1 0 0 0 0
51 53 1 0 0 0 0
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55 56 2 0 0 0 0
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56 58 1 0 0 0 0
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60 61 1 0 0 0 0
61 62 2 0 0 0 0
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63 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
69 70 2 0 0 0 0
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71 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
71 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
76 19 1 0 0 0 0
36 31 1 0 0 0 0
59 53 1 0 0 0 0
68 63 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
2 81 1 0 0 0 0
2 82 1 0 0 0 0
3 83 1 6 0 0 0
4 84 1 0 0 0 0
4 85 1 0 0 0 0
4 86 1 0 0 0 0
5 87 1 0 0 0 0
5 88 1 0 0 0 0
6 89 1 1 0 0 0
7 90 1 0 0 0 0
7 91 1 0 0 0 0
7 92 1 0 0 0 0
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9 95 1 0 0 0 0
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12101 1 0 0 0 0
12102 1 0 0 0 0
13103 1 0 0 0 0
13104 1 0 0 0 0
14105 1 0 0 0 0
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15107 1 0 0 0 0
15108 1 0 0 0 0
18109 1 0 0 0 0
19110 1 1 0 0 0
20111 1 0 0 0 0
20112 1 0 0 0 0
21113 1 6 0 0 0
22114 1 0 0 0 0
23115 1 1 0 0 0
24116 1 0 0 0 0
25117 1 0 0 0 0
25118 1 0 0 0 0
26119 1 0 0 0 0
26120 1 0 0 0 0
27121 1 0 0 0 0
27122 1 0 0 0 0
28123 1 0 0 0 0
31124 1 6 0 0 0
32125 1 1 0 0 0
33126 1 0 0 0 0
34127 1 0 0 0 0
34128 1 0 0 0 0
35129 1 0 0 0 0
35130 1 0 0 0 0
39131 1 6 0 0 0
40132 1 1 0 0 0
41133 1 0 0 0 0
42134 1 0 0 0 0
42135 1 0 0 0 0
43136 1 0 0 0 0
43137 1 0 0 0 0
44138 1 0 0 0 0
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49142 1 6 0 0 0
50143 1 0 0 0 0
51144 1 1 0 0 0
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57148 1 0 0 0 0
58149 1 0 0 0 0
59150 1 0 0 0 0
60151 1 0 0 0 0
63152 1 6 0 0 0
64153 1 0 0 0 0
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65155 1 1 0 0 0
66156 1 0 0 0 0
67157 1 0 0 0 0
67158 1 0 0 0 0
71159 1 1 0 0 0
72160 1 1 0 0 0
73161 1 0 0 0 0
73162 1 0 0 0 0
73163 1 0 0 0 0
74164 1 0 0 0 0
75165 1 0 0 0 0
M END
> <DATABASE_ID>
NP0004546
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(N([H])C([H])([H])C([H])([H])N([H])[H])N([H])C(=O)[C@@]3([H])N(C(=O)[C@@]([H])(N([H])C1=O)[C@]([H])(O[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])[C@]3([H])O[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C2([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C52H88N10O15/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75)/t28-,29+,30-,33-,34+,35+,36-,37+,38-,40+,41+,42+,43+,44+,45+,46+/m1/s1
> <INCHI_KEY>
JYIKNQVWKBUSNH-HDVLJZKUSA-N
> <FORMULA>
C52H88N10O15
> <MOLECULAR_WEIGHT>
1093.331
> <EXACT_MASS>
1092.643062174
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
165
> <JCHEM_AVERAGE_POLARIZABILITY>
117.58585315872887
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(10S,12R)-N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-3-[(1R)-3-amino-1-hydroxypropyl]-21-[(2-aminoethyl)amino]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-18-yl]-10,12-dimethyltetradecanamide
> <ALOGPS_LOGP>
0.17
> <JCHEM_LOGP>
-4.824428610646292
> <ALOGPS_LOGS>
-3.47
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
11.287310993586566
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.752074792557577
> <JCHEM_PKA_STRONGEST_BASIC>
9.75694406706686
> <JCHEM_POLAR_SURFACE_AREA>
412.03
> <JCHEM_REFRACTIVITY>
278.77970000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.67e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(10S,12R)-N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-3-[(1R)-3-amino-1-hydroxypropyl]-21-[(2-aminoethyl)amino]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-18-yl]-10,12-dimethyltetradecanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0004546 (Caspofungin)
RDKit 3D
165168 0 0 0 0 0 0 0 0999 V2000
14.5795 -2.5048 -2.3692 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6201 -1.5385 -1.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8665 -2.2258 -0.5783 C 0 0 1 0 0 0 0 0 0 0 0 0
13.7952 -2.7841 0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7113 -1.4871 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9390 -0.1729 0.6094 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5318 0.9018 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6302 0.3406 1.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5523 0.5190 0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3075 1.0330 0.8426 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7549 0.1365 1.9023 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3961 -1.2310 1.4101 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3878 -1.2615 0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0802 -0.6275 0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0825 -0.6798 -0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8212 -0.0393 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7354 0.4425 1.0929 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6891 0.0849 -0.9278 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4915 0.7467 -0.4596 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3656 2.0195 -1.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9074 2.7826 -0.9754 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6631 1.9370 -0.1299 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6018 3.9966 -0.0835 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4344 5.1746 -0.8721 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0162 6.3478 -0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1371 7.4787 -1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0725 7.7773 -1.9036 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4967 4.1039 1.0380 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8412 3.6988 1.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1949 2.9595 2.1053 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9380 4.0515 0.1888 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9312 5.5581 -0.0933 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2699 5.7877 -1.4080 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9243 6.1164 0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3208 4.9369 1.7723 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2493 3.8678 0.7431 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2272 2.9359 0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4190 3.1740 0.8424 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0856 1.6978 -0.3941 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4184 1.7988 -1.8326 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0038 0.6682 -2.5185 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2308 3.0219 -2.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0081 4.2329 -2.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4486 4.0152 -2.2898 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8462 0.6108 0.1873 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1486 -0.6797 -0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3884 -0.9536 -0.5602 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2833 -1.8717 -0.3985 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1578 -3.1191 -0.3342 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2133 -3.0405 -1.2400 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6785 -3.3936 1.0612 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5650 -2.4296 1.5207 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3854 -4.6991 1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6134 -4.8900 0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2711 -6.0958 0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7086 -7.1988 1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3692 -8.4375 1.0613 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4801 -7.0435 1.6487 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8276 -5.8301 1.6430 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1883 -1.9468 0.5273 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1859 -2.9114 0.5292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9798 -3.5731 1.6286 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2841 -3.3162 -0.5630 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7979 -4.6391 -1.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6155 -5.5400 -1.2459 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6154 -6.2376 -2.4599 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4459 -4.6319 -1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9257 -3.6338 -0.1349 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2279 -3.1254 0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7875 -3.9560 1.8345 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9029 -1.7041 1.2599 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2093 -1.3316 2.7015 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4097 -0.1134 3.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5449 -1.2446 2.9913 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4338 -0.7959 0.2967 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6799 -0.1291 -0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0379 -0.2830 -1.9076 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4768 -2.7141 -1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0072 -3.4342 -2.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8686 -2.0205 -3.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2436 -0.6929 -1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9515 -1.1779 -2.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4328 -3.1633 -1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3588 -3.6107 -0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1799 -3.2511 1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5261 -2.0564 0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2033 -2.1450 0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0111 -1.3056 -0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6168 -0.2799 1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5982 1.1230 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0073 1.8717 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3336 0.7514 -1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7636 1.2936 1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2417 -0.3779 1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3061 -0.4512 -0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8167 1.2507 -0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5734 1.9977 1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5052 1.2786 0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4210 0.0354 2.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8244 0.6195 2.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9722 -1.7969 2.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2950 -1.8032 1.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2183 -2.3252 0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7624 -0.7787 -0.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6064 -1.1549 1.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2051 0.4435 0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5376 -0.1362 -1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9076 -1.7484 -0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7495 -0.3110 -1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6487 0.9941 0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2762 2.5938 -1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2814 1.6749 -2.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4376 3.0758 -1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1188 1.9303 0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4412 3.7602 0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1800 5.3504 -1.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6808 6.7103 0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0172 6.2429 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9266 7.2074 -1.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5286 8.3599 -0.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9181 7.5941 -1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0864 7.4109 -2.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0623 4.5490 1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8631 3.5464 -0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9123 5.9751 0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7456 5.2441 -2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4801 6.9028 1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.3080 5.0357 2.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0004546 (Caspofungin)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 14.579 -2.505 -2.369 0.00 0.00 C+0 HETATM 2 C UNK 0 13.620 -1.539 -1.667 0.00 0.00 C+0 HETATM 3 C UNK 0 12.867 -2.226 -0.578 0.00 0.00 C+0 HETATM 4 C UNK 0 13.795 -2.784 0.486 0.00 0.00 C+0 HETATM 5 C UNK 0 11.711 -1.487 -0.032 0.00 0.00 C+0 HETATM 6 C UNK 0 11.939 -0.173 0.609 0.00 0.00 C+0 HETATM 7 C UNK 0 12.532 0.902 -0.252 0.00 0.00 C+0 HETATM 8 C UNK 0 10.630 0.341 1.188 0.00 0.00 C+0 HETATM 9 C UNK 0 9.552 0.519 0.171 0.00 0.00 C+0 HETATM 10 C UNK 0 8.307 1.033 0.843 0.00 0.00 C+0 HETATM 11 C UNK 0 7.755 0.137 1.902 0.00 0.00 C+0 HETATM 12 C UNK 0 7.396 -1.231 1.410 0.00 0.00 C+0 HETATM 13 C UNK 0 6.388 -1.262 0.312 0.00 0.00 C+0 HETATM 14 C UNK 0 5.080 -0.628 0.694 0.00 0.00 C+0 HETATM 15 C UNK 0 4.082 -0.680 -0.450 0.00 0.00 C+0 HETATM 16 C UNK 0 2.821 -0.039 -0.079 0.00 0.00 C+0 HETATM 17 O UNK 0 2.735 0.443 1.093 0.00 0.00 O+0 HETATM 18 N UNK 0 1.689 0.085 -0.928 0.00 0.00 N+0 HETATM 19 C UNK 0 0.492 0.747 -0.460 0.00 0.00 C+0 HETATM 20 C UNK 0 0.366 2.019 -1.293 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.907 2.783 -0.975 0.00 0.00 C+0 HETATM 22 O UNK 0 -1.663 1.937 -0.130 0.00 0.00 O+0 HETATM 23 C UNK 0 -0.602 3.997 -0.084 0.00 0.00 C+0 HETATM 24 N UNK 0 -0.434 5.175 -0.872 0.00 0.00 N+0 HETATM 25 C UNK 0 -0.016 6.348 -0.184 0.00 0.00 C+0 HETATM 26 C UNK 0 0.137 7.479 -1.206 0.00 0.00 C+0 HETATM 27 N UNK 0 -1.073 7.777 -1.904 0.00 0.00 N+0 HETATM 28 N UNK 0 -1.497 4.104 1.038 0.00 0.00 N+0 HETATM 29 C UNK 0 -2.841 3.699 1.133 0.00 0.00 C+0 HETATM 30 O UNK 0 -3.195 2.959 2.105 0.00 0.00 O+0 HETATM 31 C UNK 0 -3.938 4.051 0.189 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.931 5.558 -0.093 0.00 0.00 C+0 HETATM 33 O UNK 0 -4.270 5.788 -1.408 0.00 0.00 O+0 HETATM 34 C UNK 0 -4.924 6.116 0.877 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.321 4.937 1.772 0.00 0.00 C+0 HETATM 36 N UNK 0 -5.249 3.868 0.743 0.00 0.00 N+0 HETATM 37 C UNK 0 -6.227 2.936 0.405 0.00 0.00 C+0 HETATM 38 O UNK 0 -7.419 3.174 0.842 0.00 0.00 O+0 HETATM 39 C UNK 0 -6.086 1.698 -0.394 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.418 1.799 -1.833 0.00 0.00 C+0 HETATM 41 O UNK 0 -6.004 0.668 -2.519 0.00 0.00 O+0 HETATM 42 C UNK 0 -6.231 3.022 -2.601 0.00 0.00 C+0 HETATM 43 C UNK 0 -7.008 4.233 -2.212 0.00 0.00 C+0 HETATM 44 N UNK 0 -8.449 4.015 -2.290 0.00 0.00 N+0 HETATM 45 N UNK 0 -6.846 0.611 0.187 0.00 0.00 N+0 HETATM 46 C UNK 0 -7.149 -0.680 -0.238 0.00 0.00 C+0 HETATM 47 O UNK 0 -8.388 -0.954 -0.560 0.00 0.00 O+0 HETATM 48 C UNK 0 -6.283 -1.872 -0.399 0.00 0.00 C+0 HETATM 49 C UNK 0 -7.158 -3.119 -0.334 0.00 0.00 C+0 HETATM 50 O UNK 0 -8.213 -3.041 -1.240 0.00 0.00 O+0 HETATM 51 C UNK 0 -7.678 -3.394 1.061 0.00 0.00 C+0 HETATM 52 O UNK 0 -8.565 -2.430 1.521 0.00 0.00 O+0 HETATM 53 C UNK 0 -8.385 -4.699 1.030 0.00 0.00 C+0 HETATM 54 C UNK 0 -9.613 -4.890 0.443 0.00 0.00 C+0 HETATM 55 C UNK 0 -10.271 -6.096 0.443 0.00 0.00 C+0 HETATM 56 C UNK 0 -9.709 -7.199 1.052 0.00 0.00 C+0 HETATM 57 O UNK 0 -10.369 -8.438 1.061 0.00 0.00 O+0 HETATM 58 C UNK 0 -8.480 -7.043 1.649 0.00 0.00 C+0 HETATM 59 C UNK 0 -7.828 -5.830 1.643 0.00 0.00 C+0 HETATM 60 N UNK 0 -5.188 -1.947 0.527 0.00 0.00 N+0 HETATM 61 C UNK 0 -4.186 -2.911 0.529 0.00 0.00 C+0 HETATM 62 O UNK 0 -3.980 -3.573 1.629 0.00 0.00 O+0 HETATM 63 C UNK 0 -3.284 -3.316 -0.563 0.00 0.00 C+0 HETATM 64 C UNK 0 -3.798 -4.639 -1.165 0.00 0.00 C+0 HETATM 65 C UNK 0 -2.615 -5.540 -1.246 0.00 0.00 C+0 HETATM 66 O UNK 0 -2.615 -6.238 -2.460 0.00 0.00 O+0 HETATM 67 C UNK 0 -1.446 -4.632 -1.123 0.00 0.00 C+0 HETATM 68 N UNK 0 -1.926 -3.634 -0.135 0.00 0.00 N+0 HETATM 69 C UNK 0 -1.228 -3.125 0.955 0.00 0.00 C+0 HETATM 70 O UNK 0 -0.788 -3.956 1.835 0.00 0.00 O+0 HETATM 71 C UNK 0 -0.903 -1.704 1.260 0.00 0.00 C+0 HETATM 72 C UNK 0 -1.209 -1.332 2.701 0.00 0.00 C+0 HETATM 73 C UNK 0 -0.410 -0.113 3.143 0.00 0.00 C+0 HETATM 74 O UNK 0 -2.545 -1.245 2.991 0.00 0.00 O+0 HETATM 75 N UNK 0 -1.434 -0.796 0.297 0.00 0.00 N+0 HETATM 76 C UNK 0 -0.680 -0.129 -0.670 0.00 0.00 C+0 HETATM 77 O UNK 0 -1.038 -0.283 -1.908 0.00 0.00 O+0 HETATM 78 H UNK 0 15.477 -2.714 -1.787 0.00 0.00 H+0 HETATM 79 H UNK 0 14.007 -3.434 -2.641 0.00 0.00 H+0 HETATM 80 H UNK 0 14.869 -2.021 -3.321 0.00 0.00 H+0 HETATM 81 H UNK 0 14.244 -0.693 -1.355 0.00 0.00 H+0 HETATM 82 H UNK 0 12.951 -1.178 -2.489 0.00 0.00 H+0 HETATM 83 H UNK 0 12.433 -3.163 -1.065 0.00 0.00 H+0 HETATM 84 H UNK 0 14.359 -3.611 -0.016 0.00 0.00 H+0 HETATM 85 H UNK 0 13.180 -3.251 1.256 0.00 0.00 H+0 HETATM 86 H UNK 0 14.526 -2.056 0.834 0.00 0.00 H+0 HETATM 87 H UNK 0 11.203 -2.145 0.718 0.00 0.00 H+0 HETATM 88 H UNK 0 11.011 -1.306 -0.902 0.00 0.00 H+0 HETATM 89 H UNK 0 12.617 -0.280 1.501 0.00 0.00 H+0 HETATM 90 H UNK 0 13.598 1.123 -0.011 0.00 0.00 H+0 HETATM 91 H UNK 0 12.007 1.872 -0.004 0.00 0.00 H+0 HETATM 92 H UNK 0 12.334 0.751 -1.318 0.00 0.00 H+0 HETATM 93 H UNK 0 10.764 1.294 1.731 0.00 0.00 H+0 HETATM 94 H UNK 0 10.242 -0.378 1.966 0.00 0.00 H+0 HETATM 95 H UNK 0 9.306 -0.451 -0.338 0.00 0.00 H+0 HETATM 96 H UNK 0 9.817 1.251 -0.616 0.00 0.00 H+0 HETATM 97 H UNK 0 8.573 1.998 1.338 0.00 0.00 H+0 HETATM 98 H UNK 0 7.505 1.279 0.108 0.00 0.00 H+0 HETATM 99 H UNK 0 8.421 0.035 2.763 0.00 0.00 H+0 HETATM 100 H UNK 0 6.824 0.620 2.281 0.00 0.00 H+0 HETATM 101 H UNK 0 6.972 -1.797 2.274 0.00 0.00 H+0 HETATM 102 H UNK 0 8.295 -1.803 1.084 0.00 0.00 H+0 HETATM 103 H UNK 0 6.218 -2.325 0.042 0.00 0.00 H+0 HETATM 104 H UNK 0 6.762 -0.779 -0.623 0.00 0.00 H+0 HETATM 105 H UNK 0 4.606 -1.155 1.554 0.00 0.00 H+0 HETATM 106 H UNK 0 5.205 0.444 0.974 0.00 0.00 H+0 HETATM 107 H UNK 0 4.538 -0.136 -1.305 0.00 0.00 H+0 HETATM 108 H UNK 0 3.908 -1.748 -0.695 0.00 0.00 H+0 HETATM 109 H UNK 0 1.750 -0.311 -1.881 0.00 0.00 H+0 HETATM 110 H UNK 0 0.649 0.994 0.603 0.00 0.00 H+0 HETATM 111 H UNK 0 1.276 2.594 -1.110 0.00 0.00 H+0 HETATM 112 H UNK 0 0.281 1.675 -2.358 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.438 3.076 -1.883 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.119 1.930 0.720 0.00 0.00 H+0 HETATM 115 H UNK 0 0.441 3.760 0.310 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.180 5.350 -1.560 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.681 6.710 0.599 0.00 0.00 H+0 HETATM 118 H UNK 0 1.017 6.243 0.255 0.00 0.00 H+0 HETATM 119 H UNK 0 0.927 7.207 -1.954 0.00 0.00 H+0 HETATM 120 H UNK 0 0.529 8.360 -0.672 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.918 7.594 -1.362 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.086 7.411 -2.882 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.062 4.549 1.910 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.863 3.546 -0.766 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.912 5.975 0.063 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.746 5.244 -2.043 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.480 6.903 1.501 0.00 0.00 H+0 HETATM 128 H UNK 0 -5.834 6.477 0.330 0.00 0.00 H+0 HETATM 129 H UNK 0 -6.308 5.036 2.210 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.533 4.796 2.530 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.964 1.457 -0.290 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.608 1.645 -1.911 0.00 0.00 H+0 HETATM 133 H UNK 0 -6.393 0.622 -3.441 0.00 0.00 H+0 HETATM 134 H UNK 0 -5.176 3.346 -2.743 0.00 0.00 H+0 HETATM 135 H UNK 0 -6.570 2.789 -3.662 0.00 0.00 H+0 HETATM 136 H UNK 0 -6.764 4.734 -1.295 0.00 0.00 H+0 HETATM 137 H UNK 0 -6.821 5.008 -3.026 0.00 0.00 H+0 HETATM 138 H UNK 0 -8.859 3.573 -1.465 0.00 0.00 H+0 HETATM 139 H UNK 0 -8.720 3.582 -3.197 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.266 0.915 1.151 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.867 -1.847 -1.424 0.00 0.00 H+0 HETATM 142 H UNK 0 -6.548 -3.992 -0.620 0.00 0.00 H+0 HETATM 143 H UNK 0 -8.247 -3.853 -1.835 0.00 0.00 H+0 HETATM 144 H UNK 0 -6.802 -3.475 1.743 0.00 0.00 H+0 HETATM 145 H UNK 0 -9.481 -2.795 1.450 0.00 0.00 H+0 HETATM 146 H UNK 0 -10.073 -4.025 -0.052 0.00 0.00 H+0 HETATM 147 H UNK 0 -11.252 -6.202 -0.045 0.00 0.00 H+0 HETATM 148 H UNK 0 -10.210 -9.093 0.309 0.00 0.00 H+0 HETATM 149 H UNK 0 -8.041 -7.925 2.131 0.00 0.00 H+0 HETATM 150 H UNK 0 -6.863 -5.694 2.112 0.00 0.00 H+0 HETATM 151 H UNK 0 -5.162 -1.189 1.274 0.00 0.00 H+0 HETATM 152 H UNK 0 -3.316 -2.599 -1.386 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.214 -4.513 -2.164 0.00 0.00 H+0 HETATM 154 H UNK 0 -4.502 -5.126 -0.429 0.00 0.00 H+0 HETATM 155 H UNK 0 -2.584 -6.287 -0.422 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.565 -6.532 -2.617 0.00 0.00 H+0 HETATM 157 H UNK 0 -1.134 -4.159 -2.061 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.604 -5.227 -0.756 0.00 0.00 H+0 HETATM 159 H UNK 0 0.234 -1.606 1.209 0.00 0.00 H+0 HETATM 160 H UNK 0 -0.795 -2.166 3.354 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.340 -0.070 4.252 0.00 0.00 H+0 HETATM 162 H UNK 0 0.609 -0.134 2.708 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.874 0.829 2.815 0.00 0.00 H+0 HETATM 164 H UNK 0 -2.781 -0.336 3.322 0.00 0.00 H+0 HETATM 165 H UNK 0 -2.494 -0.623 0.327 0.00 0.00 H+0 CONECT 1 2 78 79 80 CONECT 2 1 3 81 82 CONECT 3 2 4 5 83 CONECT 4 3 84 85 86 CONECT 5 3 6 87 88 CONECT 6 5 7 8 89 CONECT 7 6 90 91 92 CONECT 8 6 9 93 94 CONECT 9 8 10 95 96 CONECT 10 9 11 97 98 CONECT 11 10 12 99 100 CONECT 12 11 13 101 102 CONECT 13 12 14 103 104 CONECT 14 13 15 105 106 CONECT 15 14 16 107 108 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 109 CONECT 19 18 20 76 110 CONECT 20 19 21 111 112 CONECT 21 20 22 23 113 CONECT 22 21 114 CONECT 23 21 24 28 115 CONECT 24 23 25 116 CONECT 25 24 26 117 118 CONECT 26 25 27 119 120 CONECT 27 26 121 122 CONECT 28 23 29 123 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 36 124 CONECT 32 31 33 34 125 CONECT 33 32 126 CONECT 34 32 35 127 128 CONECT 35 34 36 129 130 CONECT 36 35 37 31 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 45 131 CONECT 40 39 41 42 132 CONECT 41 40 133 CONECT 42 40 43 134 135 CONECT 43 42 44 136 137 CONECT 44 43 138 139 CONECT 45 39 46 140 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 60 141 CONECT 49 48 50 51 142 CONECT 50 49 143 CONECT 51 49 52 53 144 CONECT 52 51 145 CONECT 53 51 54 59 CONECT 54 53 55 146 CONECT 55 54 56 147 CONECT 56 55 57 58 CONECT 57 56 148 CONECT 58 56 59 149 CONECT 59 58 53 150 CONECT 60 48 61 151 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 68 152 CONECT 64 63 65 153 154 CONECT 65 64 66 67 155 CONECT 66 65 156 CONECT 67 65 68 157 158 CONECT 68 67 69 63 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 72 75 159 CONECT 72 71 73 74 160 CONECT 73 72 161 162 163 CONECT 74 72 164 CONECT 75 71 76 165 CONECT 76 75 77 19 CONECT 77 76 CONECT 78 1 CONECT 79 1 CONECT 80 1 CONECT 81 2 CONECT 82 2 CONECT 83 3 CONECT 84 4 CONECT 85 4 CONECT 86 4 CONECT 87 5 CONECT 88 5 CONECT 89 6 CONECT 90 7 CONECT 91 7 CONECT 92 7 CONECT 93 8 CONECT 94 8 CONECT 95 9 CONECT 96 9 CONECT 97 10 CONECT 98 10 CONECT 99 11 CONECT 100 11 CONECT 101 12 CONECT 102 12 CONECT 103 13 CONECT 104 13 CONECT 105 14 CONECT 106 14 CONECT 107 15 CONECT 108 15 CONECT 109 18 CONECT 110 19 CONECT 111 20 CONECT 112 20 CONECT 113 21 CONECT 114 22 CONECT 115 23 CONECT 116 24 CONECT 117 25 CONECT 118 25 CONECT 119 26 CONECT 120 26 CONECT 121 27 CONECT 122 27 CONECT 123 28 CONECT 124 31 CONECT 125 32 CONECT 126 33 CONECT 127 34 CONECT 128 34 CONECT 129 35 CONECT 130 35 CONECT 131 39 CONECT 132 40 CONECT 133 41 CONECT 134 42 CONECT 135 42 CONECT 136 43 CONECT 137 43 CONECT 138 44 CONECT 139 44 CONECT 140 45 CONECT 141 48 CONECT 142 49 CONECT 143 50 CONECT 144 51 CONECT 145 52 CONECT 146 54 CONECT 147 55 CONECT 148 57 CONECT 149 58 CONECT 150 59 CONECT 151 60 CONECT 152 63 CONECT 153 64 CONECT 154 64 CONECT 155 65 CONECT 156 66 CONECT 157 67 CONECT 158 67 CONECT 159 71 CONECT 160 72 CONECT 161 73 CONECT 162 73 CONECT 163 73 CONECT 164 74 CONECT 165 75 MASTER 0 0 0 0 0 0 0 0 165 0 336 0 END SMILES for NP0004546 (Caspofungin)[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(N([H])C([H])([H])C([H])([H])N([H])[H])N([H])C(=O)[C@@]3([H])N(C(=O)[C@@]([H])(N([H])C1=O)[C@]([H])(O[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])[C@]3([H])O[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C2([H])[H] INCHI for NP0004546 (Caspofungin)InChI=1S/C52H88N10O15/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75)/t28-,29+,30-,33-,34+,35+,36-,37+,38-,40+,41+,42+,43+,44+,45+,46+/m1/s1 3D Structure for NP0004546 (Caspofungin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C52H88N10O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1093.3310 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1092.64306 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (10S,12R)-N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-3-[(1R)-3-amino-1-hydroxypropyl]-21-[(2-aminoethyl)amino]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-18-yl]-10,12-dimethyltetradecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (10S,12R)-N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-3-[(1R)-3-amino-1-hydroxypropyl]-21-[(2-aminoethyl)amino]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-18-yl]-10,12-dimethyltetradecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)C(NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@H](O)CCN | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C52H88N10O15/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75)/t28?,29?,30-,33-,34+,35+,36-,37+,38-,40+,41?,42+,43+,44+,45+,46+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JYIKNQVWKBUSNH-HDVLJZKUSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Oligopeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA010755 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445759 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Caspofungin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139586083 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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