Showing NP-Card for Epothilone C6 (NP0003748)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 00:54:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:47:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003748 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Epothilone C6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Epothilone C6 is found in Sorangium cellulosum. It was first documented in 2001 (PMID: 11473410). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0003748 (Epothilone C6)Mrv1652306242117493D 70 71 0 0 0 0 999 V2000 4.0940 -1.4010 -0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4477 -0.2640 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1720 0.5764 0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 0.4688 0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2369 -0.7444 1.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8961 -0.3079 1.1122 S 0 0 0 0 0 0 0 0 0 0 0 0 7.7273 1.3662 0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7621 2.4606 0.7666 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4214 1.5061 0.7071 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9639 -0.0701 -0.1558 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1923 -1.2453 0.3967 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8211 -2.1533 -0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0995 -3.2531 -0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4477 -3.7280 0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4814 -3.1448 1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2211 -1.9679 0.7150 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5523 -0.9534 1.7685 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5308 -1.6439 3.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9334 -0.4334 1.5665 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7898 -1.5571 1.4807 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1604 0.4038 0.3602 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3769 1.3095 0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0628 1.3070 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3891 1.8281 0.8293 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7789 1.5816 -1.4356 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8318 1.0014 -2.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8351 3.0982 -1.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4560 1.0744 -1.9241 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3130 1.5351 -3.2448 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2688 1.6241 -1.1630 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9339 1.2488 -1.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1999 1.9228 -2.9721 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6944 0.1822 -1.5090 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9589 -2.3738 -0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5210 -1.5161 -1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1272 -1.2008 -1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6363 1.4025 1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7657 -1.7374 1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5388 3.1839 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7604 2.9474 1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7513 1.9686 0.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6848 0.7994 0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9228 -1.7386 1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3629 -0.9333 1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1662 -1.9105 -1.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0415 -3.8552 -1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0134 -4.6468 1.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8196 -3.5895 2.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1865 -2.3928 0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6545 -1.4766 -0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7731 -0.1971 1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8867 -0.9057 3.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2439 -2.4848 3.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5156 -1.9418 3.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2780 0.1063 2.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6239 -1.3316 0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4734 -0.2449 -0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1122 1.2663 -0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8928 0.9780 1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0730 2.3536 0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5162 1.3438 -3.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8073 -0.0931 -2.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8086 1.4536 -2.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2089 3.3903 -2.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9033 3.4138 -1.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4461 3.5661 -0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4467 -0.0162 -1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7639 0.8832 -3.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2243 1.1754 -0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3608 2.7267 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 6 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 9 4 1 0 0 0 0 33 10 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 3 37 1 0 0 0 0 5 38 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 10 42 1 1 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 1 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 1 0 0 0 20 56 1 0 0 0 0 21 57 1 6 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 67 1 6 0 0 0 29 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 M END 3D MOL for NP0003748 (Epothilone C6)RDKit 3D 70 71 0 0 0 0 0 0 0 0999 V2000 4.0940 -1.4010 -0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4477 -0.2640 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1720 0.5764 0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 0.4688 0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2369 -0.7444 1.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8961 -0.3079 1.1122 S 0 0 0 0 0 0 0 0 0 0 0 0 7.7273 1.3662 0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7621 2.4606 0.7666 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4214 1.5061 0.7071 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9639 -0.0701 -0.1558 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1923 -1.2453 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8211 -2.1533 -0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0995 -3.2531 -0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4477 -3.7280 0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4814 -3.1448 1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2211 -1.9679 0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5523 -0.9534 1.7685 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5308 -1.6439 3.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9334 -0.4334 1.5665 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7898 -1.5571 1.4807 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1604 0.4038 0.3602 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3769 1.3095 0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0628 1.3070 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3891 1.8281 0.8293 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7789 1.5816 -1.4356 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8318 1.0014 -2.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8351 3.0982 -1.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4560 1.0744 -1.9241 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3130 1.5351 -3.2448 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2688 1.6241 -1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9339 1.2488 -1.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1999 1.9228 -2.9721 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6944 0.1822 -1.5090 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9589 -2.3738 -0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5210 -1.5161 -1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1272 -1.2008 -1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6363 1.4025 1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7657 -1.7374 1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5388 3.1839 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7604 2.9474 1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7513 1.9686 0.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6848 0.7994 0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9228 -1.7386 1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3629 -0.9333 1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1662 -1.9105 -1.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0415 -3.8552 -1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0134 -4.6468 1.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8196 -3.5895 2.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1865 -2.3928 0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6545 -1.4766 -0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7731 -0.1971 1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8867 -0.9057 3.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2439 -2.4848 3.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5156 -1.9418 3.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2780 0.1063 2.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6239 -1.3316 0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4734 -0.2449 -0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1122 1.2663 -0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8928 0.9780 1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0730 2.3536 0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5162 1.3438 -3.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8073 -0.0931 -2.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8086 1.4536 -2.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2089 3.3903 -2.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9033 3.4138 -1.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4461 3.5661 -0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4467 -0.0162 -1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7639 0.8832 -3.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2243 1.1754 -0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3608 2.7267 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 21 23 1 0 23 24 2 0 23 25 1 0 25 26 1 6 25 27 1 0 25 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 9 4 1 0 33 10 1 0 1 34 1 0 1 35 1 0 1 36 1 0 3 37 1 0 5 38 1 0 8 39 1 0 8 40 1 0 8 41 1 0 10 42 1 1 11 43 1 0 11 44 1 0 12 45 1 0 13 46 1 0 14 47 1 0 15 48 1 0 16 49 1 0 16 50 1 0 17 51 1 1 18 52 1 0 18 53 1 0 18 54 1 0 19 55 1 1 20 56 1 0 21 57 1 6 22 58 1 0 22 59 1 0 22 60 1 0 26 61 1 0 26 62 1 0 26 63 1 0 27 64 1 0 27 65 1 0 27 66 1 0 28 67 1 6 29 68 1 0 30 69 1 0 30 70 1 0 M END 3D SDF for NP0003748 (Epothilone C6)Mrv1652306242117493D 70 71 0 0 0 0 999 V2000 4.0940 -1.4010 -0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4477 -0.2640 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1720 0.5764 0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 0.4688 0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2369 -0.7444 1.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8961 -0.3079 1.1122 S 0 0 0 0 0 0 0 0 0 0 0 0 7.7273 1.3662 0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7621 2.4606 0.7666 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4214 1.5061 0.7071 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9639 -0.0701 -0.1558 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1923 -1.2453 0.3967 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8211 -2.1533 -0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0995 -3.2531 -0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4477 -3.7280 0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4814 -3.1448 1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2211 -1.9679 0.7150 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5523 -0.9534 1.7685 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5308 -1.6439 3.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9334 -0.4334 1.5665 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7898 -1.5571 1.4807 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1604 0.4038 0.3602 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3769 1.3095 0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0628 1.3070 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3891 1.8281 0.8293 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7789 1.5816 -1.4356 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8318 1.0014 -2.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8351 3.0982 -1.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4560 1.0744 -1.9241 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3130 1.5351 -3.2448 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2688 1.6241 -1.1630 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9339 1.2488 -1.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1999 1.9228 -2.9721 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6944 0.1822 -1.5090 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9589 -2.3738 -0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5210 -1.5161 -1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1272 -1.2008 -1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6363 1.4025 1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7657 -1.7374 1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5388 3.1839 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7604 2.9474 1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7513 1.9686 0.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6848 0.7994 0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9228 -1.7386 1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3629 -0.9333 1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1662 -1.9105 -1.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0415 -3.8552 -1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0134 -4.6468 1.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8196 -3.5895 2.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1865 -2.3928 0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6545 -1.4766 -0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7731 -0.1971 1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8867 -0.9057 3.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2439 -2.4848 3.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5156 -1.9418 3.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2780 0.1063 2.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6239 -1.3316 0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4734 -0.2449 -0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1122 1.2663 -0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8928 0.9780 1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0730 2.3536 0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5162 1.3438 -3.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8073 -0.0931 -2.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8086 1.4536 -2.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2089 3.3903 -2.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9033 3.4138 -1.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4461 3.5661 -0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4467 -0.0162 -1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7639 0.8832 -3.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2243 1.1754 -0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3608 2.7267 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 6 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 9 4 1 0 0 0 0 33 10 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 3 37 1 0 0 0 0 5 38 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 10 42 1 1 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 1 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 1 0 0 0 20 56 1 0 0 0 0 21 57 1 6 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 67 1 6 0 0 0 29 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 M END > <DATABASE_ID> NP0003748 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])[C@]([H])(C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C(=O)O[C@]([H])(C(=C(/[H])C2=C([H])SC(=N2)C([H])([H])[H])\C([H])([H])[H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C([H])\C([H])([H])[C@]1([H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C26H37NO5S/c1-16-11-9-7-8-10-12-21(17(2)13-20-15-33-19(4)27-20)32-23(29)14-22(28)26(5,6)25(31)18(3)24(16)30/h7-10,13,15-16,18,21-22,24,28,30H,11-12,14H2,1-6H3/b9-7-,10-8-,17-13+/t16-,18+,21-,22-,24-/m0/s1 > <INCHI_KEY> ROFAAPRTXVOLLR-JYFIKWBOSA-N > <FORMULA> C26H37NO5S > <MOLECULAR_WEIGHT> 475.64 > <EXACT_MASS> 475.239244469 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 70 > <JCHEM_AVERAGE_POLARIZABILITY> 53.06062735721742 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (4S,7R,8S,9S,11Z,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione > <ALOGPS_LOGP> 4.63 > <JCHEM_LOGP> 4.491026344333336 > <ALOGPS_LOGS> -5.25 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.72107625054236 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.083014747557566 > <JCHEM_PKA_STRONGEST_BASIC> 2.7263000298711684 > <JCHEM_POLAR_SURFACE_AREA> 96.72000000000001 > <JCHEM_REFRACTIVITY> 132.8777 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.70e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (4S,7R,8S,9S,11Z,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0003748 (Epothilone C6)RDKit 3D 70 71 0 0 0 0 0 0 0 0999 V2000 4.0940 -1.4010 -0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4477 -0.2640 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1720 0.5764 0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 0.4688 0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2369 -0.7444 1.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8961 -0.3079 1.1122 S 0 0 0 0 0 0 0 0 0 0 0 0 7.7273 1.3662 0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7621 2.4606 0.7666 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4214 1.5061 0.7071 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9639 -0.0701 -0.1558 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1923 -1.2453 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8211 -2.1533 -0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0995 -3.2531 -0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4477 -3.7280 0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4814 -3.1448 1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2211 -1.9679 0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5523 -0.9534 1.7685 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5308 -1.6439 3.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9334 -0.4334 1.5665 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7898 -1.5571 1.4807 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1604 0.4038 0.3602 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3769 1.3095 0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0628 1.3070 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3891 1.8281 0.8293 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7789 1.5816 -1.4356 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8318 1.0014 -2.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8351 3.0982 -1.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4560 1.0744 -1.9241 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3130 1.5351 -3.2448 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2688 1.6241 -1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9339 1.2488 -1.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1999 1.9228 -2.9721 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6944 0.1822 -1.5090 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9589 -2.3738 -0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5210 -1.5161 -1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1272 -1.2008 -1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6363 1.4025 1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7657 -1.7374 1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5388 3.1839 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7604 2.9474 1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7513 1.9686 0.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6848 0.7994 0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9228 -1.7386 1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3629 -0.9333 1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1662 -1.9105 -1.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0415 -3.8552 -1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0134 -4.6468 1.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8196 -3.5895 2.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1865 -2.3928 0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6545 -1.4766 -0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7731 -0.1971 1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8867 -0.9057 3.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2439 -2.4848 3.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5156 -1.9418 3.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2780 0.1063 2.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6239 -1.3316 0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4734 -0.2449 -0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1122 1.2663 -0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8928 0.9780 1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0730 2.3536 0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5162 1.3438 -3.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8073 -0.0931 -2.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8086 1.4536 -2.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2089 3.3903 -2.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9033 3.4138 -1.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4461 3.5661 -0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4467 -0.0162 -1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7639 0.8832 -3.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2243 1.1754 -0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3608 2.7267 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 21 23 1 0 23 24 2 0 23 25 1 0 25 26 1 6 25 27 1 0 25 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 9 4 1 0 33 10 1 0 1 34 1 0 1 35 1 0 1 36 1 0 3 37 1 0 5 38 1 0 8 39 1 0 8 40 1 0 8 41 1 0 10 42 1 1 11 43 1 0 11 44 1 0 12 45 1 0 13 46 1 0 14 47 1 0 15 48 1 0 16 49 1 0 16 50 1 0 17 51 1 1 18 52 1 0 18 53 1 0 18 54 1 0 19 55 1 1 20 56 1 0 21 57 1 6 22 58 1 0 22 59 1 0 22 60 1 0 26 61 1 0 26 62 1 0 26 63 1 0 27 64 1 0 27 65 1 0 27 66 1 0 28 67 1 6 29 68 1 0 30 69 1 0 30 70 1 0 M END PDB for NP0003748 (Epothilone C6)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 4.094 -1.401 -0.746 0.00 0.00 C+0 HETATM 2 C UNK 0 3.448 -0.264 -0.058 0.00 0.00 C+0 HETATM 3 C UNK 0 4.172 0.576 0.639 0.00 0.00 C+0 HETATM 4 C UNK 0 5.645 0.469 0.797 0.00 0.00 C+0 HETATM 5 C UNK 0 6.237 -0.744 1.033 0.00 0.00 C+0 HETATM 6 S UNK 0 7.896 -0.308 1.112 0.00 0.00 S+0 HETATM 7 C UNK 0 7.727 1.366 0.843 0.00 0.00 C+0 HETATM 8 C UNK 0 8.762 2.461 0.767 0.00 0.00 C+0 HETATM 9 N UNK 0 6.421 1.506 0.707 0.00 0.00 N+0 HETATM 10 C UNK 0 1.964 -0.070 -0.156 0.00 0.00 C+0 HETATM 11 C UNK 0 1.192 -1.245 0.397 0.00 0.00 C+0 HETATM 12 C UNK 0 0.821 -2.153 -0.691 0.00 0.00 C+0 HETATM 13 C UNK 0 0.100 -3.253 -0.589 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.448 -3.728 0.653 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.481 -3.145 1.224 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.221 -1.968 0.715 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.552 -0.953 1.769 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.531 -1.644 3.140 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.933 -0.433 1.567 0.00 0.00 C+0 HETATM 20 O UNK 0 -4.790 -1.557 1.481 0.00 0.00 O+0 HETATM 21 C UNK 0 -4.160 0.404 0.360 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.377 1.310 0.609 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.063 1.307 -0.019 0.00 0.00 C+0 HETATM 24 O UNK 0 -2.389 1.828 0.829 0.00 0.00 O+0 HETATM 25 C UNK 0 -2.779 1.582 -1.436 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.832 1.001 -2.370 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.835 3.098 -1.677 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.456 1.074 -1.924 0.00 0.00 C+0 HETATM 29 O UNK 0 -1.313 1.535 -3.245 0.00 0.00 O+0 HETATM 30 C UNK 0 -0.269 1.624 -1.163 0.00 0.00 C+0 HETATM 31 C UNK 0 0.934 1.249 -1.947 0.00 0.00 C+0 HETATM 32 O UNK 0 1.200 1.923 -2.972 0.00 0.00 O+0 HETATM 33 O UNK 0 1.694 0.182 -1.509 0.00 0.00 O+0 HETATM 34 H UNK 0 3.959 -2.374 -0.249 0.00 0.00 H+0 HETATM 35 H UNK 0 3.521 -1.516 -1.723 0.00 0.00 H+0 HETATM 36 H UNK 0 5.127 -1.201 -1.086 0.00 0.00 H+0 HETATM 37 H UNK 0 3.636 1.403 1.127 0.00 0.00 H+0 HETATM 38 H UNK 0 5.766 -1.737 1.147 0.00 0.00 H+0 HETATM 39 H UNK 0 8.539 3.184 -0.018 0.00 0.00 H+0 HETATM 40 H UNK 0 8.760 2.947 1.765 0.00 0.00 H+0 HETATM 41 H UNK 0 9.751 1.969 0.617 0.00 0.00 H+0 HETATM 42 H UNK 0 1.685 0.799 0.458 0.00 0.00 H+0 HETATM 43 H UNK 0 1.923 -1.739 1.118 0.00 0.00 H+0 HETATM 44 H UNK 0 0.363 -0.933 1.042 0.00 0.00 H+0 HETATM 45 H UNK 0 1.166 -1.911 -1.718 0.00 0.00 H+0 HETATM 46 H UNK 0 -0.042 -3.855 -1.523 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.013 -4.647 1.141 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.820 -3.590 2.186 0.00 0.00 H+0 HETATM 49 H UNK 0 -3.187 -2.393 0.294 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.655 -1.477 -0.086 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.773 -0.197 1.799 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.887 -0.906 3.905 0.00 0.00 H+0 HETATM 53 H UNK 0 -3.244 -2.485 3.168 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.516 -1.942 3.433 0.00 0.00 H+0 HETATM 55 H UNK 0 -4.278 0.106 2.476 0.00 0.00 H+0 HETATM 56 H UNK 0 -5.624 -1.332 0.993 0.00 0.00 H+0 HETATM 57 H UNK 0 -4.473 -0.245 -0.500 0.00 0.00 H+0 HETATM 58 H UNK 0 -6.112 1.266 -0.195 0.00 0.00 H+0 HETATM 59 H UNK 0 -5.893 0.978 1.550 0.00 0.00 H+0 HETATM 60 H UNK 0 -5.073 2.354 0.791 0.00 0.00 H+0 HETATM 61 H UNK 0 -3.516 1.344 -3.401 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.807 -0.093 -2.416 0.00 0.00 H+0 HETATM 63 H UNK 0 -4.809 1.454 -2.198 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.209 3.390 -2.522 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.903 3.414 -1.789 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.446 3.566 -0.742 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.447 -0.016 -1.967 0.00 0.00 H+0 HETATM 68 H UNK 0 -0.764 0.883 -3.770 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.224 1.175 -0.157 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.361 2.727 -1.091 0.00 0.00 H+0 CONECT 1 2 34 35 36 CONECT 2 1 3 10 CONECT 3 2 4 37 CONECT 4 3 5 9 CONECT 5 4 6 38 CONECT 6 5 7 CONECT 7 6 8 9 CONECT 8 7 39 40 41 CONECT 9 7 4 CONECT 10 2 11 33 42 CONECT 11 10 12 43 44 CONECT 12 11 13 45 CONECT 13 12 14 46 CONECT 14 13 15 47 CONECT 15 14 16 48 CONECT 16 15 17 49 50 CONECT 17 16 18 19 51 CONECT 18 17 52 53 54 CONECT 19 17 20 21 55 CONECT 20 19 56 CONECT 21 19 22 23 57 CONECT 22 21 58 59 60 CONECT 23 21 24 25 CONECT 24 23 CONECT 25 23 26 27 28 CONECT 26 25 61 62 63 CONECT 27 25 64 65 66 CONECT 28 25 29 30 67 CONECT 29 28 68 CONECT 30 28 31 69 70 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 10 CONECT 34 1 CONECT 35 1 CONECT 36 1 CONECT 37 3 CONECT 38 5 CONECT 39 8 CONECT 40 8 CONECT 41 8 CONECT 42 10 CONECT 43 11 CONECT 44 11 CONECT 45 12 CONECT 46 13 CONECT 47 14 CONECT 48 15 CONECT 49 16 CONECT 50 16 CONECT 51 17 CONECT 52 18 CONECT 53 18 CONECT 54 18 CONECT 55 19 CONECT 56 20 CONECT 57 21 CONECT 58 22 CONECT 59 22 CONECT 60 22 CONECT 61 26 CONECT 62 26 CONECT 63 26 CONECT 64 27 CONECT 65 27 CONECT 66 27 CONECT 67 28 CONECT 68 29 CONECT 69 30 CONECT 70 30 MASTER 0 0 0 0 0 0 0 0 70 0 142 0 END SMILES for NP0003748 (Epothilone C6)[H]O[C@]1([H])[C@]([H])(C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C(=O)O[C@]([H])(C(=C(/[H])C2=C([H])SC(=N2)C([H])([H])[H])\C([H])([H])[H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C([H])\C([H])([H])[C@]1([H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0003748 (Epothilone C6)InChI=1S/C26H37NO5S/c1-16-11-9-7-8-10-12-21(17(2)13-20-15-33-19(4)27-20)32-23(29)14-22(28)26(5,6)25(31)18(3)24(16)30/h7-10,13,15-16,18,21-22,24,28,30H,11-12,14H2,1-6H3/b9-7-,10-8-,17-13+/t16-,18+,21-,22-,24-/m0/s1 3D Structure for NP0003748 (Epothilone C6) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C26H37NO5S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 475.6400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 475.23924 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (4S,7R,8S,9S,11Z,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (4S,7R,8S,9S,11Z,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC1C\C=C/C=C\C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)C(\C)=C\C1=CSC(C)=N1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C26H37NO5S/c1-16-11-9-7-8-10-12-21(17(2)13-20-15-33-19(4)27-20)32-23(29)14-22(28)26(5,6)25(31)18(3)24(16)30/h7-10,13,15-16,18,21-22,24,28,30H,11-12,14H2,1-6H3/b9-7-,10-8-,17-13+/t16?,18-,21+,22+,24+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ROFAAPRTXVOLLR-JYFIKWBOSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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