Showing NP-Card for 4-desmethylepothilone D (NP0003736)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 00:54:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:47:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003736 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 4-desmethylepothilone D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 4-desmethylepothilone D is found in Sorangium cellulosum. It was first documented in 2001 (PMID: 11473410). Based on a literature review very few articles have been published on (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,7,9,13-tetramethyl-16-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0003736 (4-desmethylepothilone D)Mrv1652306242117493D 72 73 0 0 0 0 999 V2000 0.2646 -4.5344 -1.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0678 -3.1009 -1.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8349 -2.3595 -2.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6055 -0.9445 -2.8980 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9780 0.0204 -1.8363 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1994 -0.3456 -1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2592 -1.5439 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2430 0.4562 -1.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4646 0.1082 -0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0170 -1.1482 -0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3384 -0.9935 0.7026 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1206 0.6427 1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9476 1.4892 2.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0529 0.9832 0.4468 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1097 1.3448 -2.3163 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9856 2.4347 -1.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9340 3.5834 -2.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9101 2.3327 -0.0309 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0031 3.3908 0.5617 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2840 3.5818 1.8885 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4613 3.0688 0.3264 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3118 4.1471 0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8443 1.7836 0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2566 1.4012 1.9263 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9373 0.9740 0.3218 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0016 1.8567 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4814 0.0423 1.3707 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7653 -0.3938 1.0815 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6143 -1.1933 1.5103 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0646 -1.9075 2.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9194 -2.1110 0.3206 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7273 -2.9086 -0.0848 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3798 -2.5620 -1.5311 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1628 -4.7457 -0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3593 -4.6883 -1.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2065 -5.1943 -2.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7999 -2.8137 -2.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2365 -0.7099 -3.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4366 -0.7638 -3.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1478 0.0604 -1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2029 -1.6594 0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8690 -1.3705 0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4519 -2.4877 -0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2453 1.3659 -1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7188 -2.0425 -0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9768 2.4955 1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9457 1.0750 2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3516 1.5505 3.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6170 1.3538 0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9291 2.5493 0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1997 4.3261 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1123 3.1269 2.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6044 3.0809 -0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6642 4.9810 1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8614 3.7654 1.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0450 4.5176 0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4697 0.3871 -0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7503 1.1796 -0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4358 2.5741 0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5229 2.3946 -1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5035 0.5619 2.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4629 0.2851 1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5361 -0.9347 1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3436 -2.7125 2.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0709 -2.3322 2.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1626 -1.1676 3.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7635 -2.7911 0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2718 -1.4971 -0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0009 -4.0013 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8737 -2.7568 0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1999 -3.0679 -2.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5275 -1.4893 -1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 5 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 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 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 2 1 0 0 0 0 14 9 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 4 38 1 0 0 0 0 4 39 1 0 0 0 0 5 40 1 1 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 44 1 0 0 0 0 10 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 6 0 0 0 20 52 1 0 0 0 0 21 53 1 6 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 25 57 1 6 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 1 0 0 0 28 62 1 0 0 0 0 29 63 1 1 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 M END 3D MOL for NP0003736 (4-desmethylepothilone D)RDKit 3D 72 73 0 0 0 0 0 0 0 0999 V2000 0.2646 -4.5344 -1.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0678 -3.1009 -1.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8349 -2.3595 -2.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6055 -0.9445 -2.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9780 0.0204 -1.8363 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1994 -0.3456 -1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2592 -1.5439 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2430 0.4562 -1.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4646 0.1082 -0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0170 -1.1482 -0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3384 -0.9935 0.7026 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1206 0.6427 1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9476 1.4892 2.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0529 0.9832 0.4468 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1097 1.3448 -2.3163 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9856 2.4347 -1.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9340 3.5834 -2.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9101 2.3327 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0031 3.3908 0.5617 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2840 3.5818 1.8885 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4613 3.0688 0.3264 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3118 4.1471 0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8443 1.7836 0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2566 1.4012 1.9263 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9373 0.9740 0.3218 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0016 1.8567 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4814 0.0423 1.3707 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7653 -0.3938 1.0815 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6143 -1.1933 1.5103 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0646 -1.9075 2.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9194 -2.1110 0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7273 -2.9086 -0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3798 -2.5620 -1.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1628 -4.7457 -0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3593 -4.6883 -1.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2065 -5.1943 -2.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7999 -2.8137 -2.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2365 -0.7099 -3.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4366 -0.7638 -3.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1478 0.0604 -1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2029 -1.6594 0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8690 -1.3705 0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4519 -2.4877 -0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2453 1.3659 -1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7188 -2.0425 -0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9768 2.4955 1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9457 1.0750 2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3516 1.5505 3.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6170 1.3538 0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9291 2.5493 0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1997 4.3261 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1123 3.1269 2.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6044 3.0809 -0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6642 4.9810 1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8614 3.7654 1.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0450 4.5176 0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4697 0.3871 -0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7503 1.1796 -0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4358 2.5741 0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5229 2.3946 -1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5035 0.5619 2.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4629 0.2851 1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5361 -0.9347 1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3436 -2.7125 2.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0709 -2.3322 2.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1626 -1.1676 3.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7635 -2.7911 0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2718 -1.4971 -0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0009 -4.0013 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8737 -2.7568 0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1999 -3.0679 -2.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5275 -1.4893 -1.7262 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 1 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 2 0 5 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 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 0 25 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 32 33 1 0 33 2 1 0 14 9 1 0 1 34 1 0 1 35 1 0 1 36 1 0 3 37 1 0 4 38 1 0 4 39 1 0 5 40 1 1 7 41 1 0 7 42 1 0 7 43 1 0 8 44 1 0 10 45 1 0 13 46 1 0 13 47 1 0 13 48 1 0 18 49 1 0 18 50 1 0 19 51 1 6 20 52 1 0 21 53 1 6 22 54 1 0 22 55 1 0 22 56 1 0 25 57 1 6 26 58 1 0 26 59 1 0 26 60 1 0 27 61 1 1 28 62 1 0 29 63 1 1 30 64 1 0 30 65 1 0 30 66 1 0 31 67 1 0 31 68 1 0 32 69 1 0 32 70 1 0 33 71 1 0 33 72 1 0 M END 3D SDF for NP0003736 (4-desmethylepothilone D)Mrv1652306242117493D 72 73 0 0 0 0 999 V2000 0.2646 -4.5344 -1.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0678 -3.1009 -1.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8349 -2.3595 -2.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6055 -0.9445 -2.8980 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9780 0.0204 -1.8363 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1994 -0.3456 -1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2592 -1.5439 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2430 0.4562 -1.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4646 0.1082 -0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0170 -1.1482 -0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3384 -0.9935 0.7026 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1206 0.6427 1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9476 1.4892 2.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0529 0.9832 0.4468 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1097 1.3448 -2.3163 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9856 2.4347 -1.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9340 3.5834 -2.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9101 2.3327 -0.0309 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0031 3.3908 0.5617 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2840 3.5818 1.8885 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4613 3.0688 0.3264 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3118 4.1471 0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8443 1.7836 0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2566 1.4012 1.9263 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9373 0.9740 0.3218 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0016 1.8567 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4814 0.0423 1.3707 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7653 -0.3938 1.0815 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6143 -1.1933 1.5103 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0646 -1.9075 2.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9194 -2.1110 0.3206 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7273 -2.9086 -0.0848 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3798 -2.5620 -1.5311 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1628 -4.7457 -0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3593 -4.6883 -1.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2065 -5.1943 -2.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7999 -2.8137 -2.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2365 -0.7099 -3.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4366 -0.7638 -3.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1478 0.0604 -1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2029 -1.6594 0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8690 -1.3705 0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4519 -2.4877 -0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2453 1.3659 -1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7188 -2.0425 -0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9768 2.4955 1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9457 1.0750 2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3516 1.5505 3.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6170 1.3538 0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9291 2.5493 0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1997 4.3261 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1123 3.1269 2.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6044 3.0809 -0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6642 4.9810 1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8614 3.7654 1.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0450 4.5176 0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4697 0.3871 -0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7503 1.1796 -0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4358 2.5741 0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5229 2.3946 -1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5035 0.5619 2.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4629 0.2851 1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5361 -0.9347 1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3436 -2.7125 2.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0709 -2.3322 2.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1626 -1.1676 3.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7635 -2.7911 0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2718 -1.4971 -0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0009 -4.0013 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8737 -2.7568 0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1999 -3.0679 -2.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5275 -1.4893 -1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 5 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 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 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 2 1 0 0 0 0 14 9 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 4 38 1 0 0 0 0 4 39 1 0 0 0 0 5 40 1 1 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 44 1 0 0 0 0 10 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 6 0 0 0 20 52 1 0 0 0 0 21 53 1 6 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 25 57 1 6 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 1 0 0 0 28 62 1 0 0 0 0 29 63 1 1 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 M END > <DATABASE_ID> NP0003736 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([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(C([H])([H])[H])/C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C(=O)[C@@]1([H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C26H39NO5S/c1-15-8-7-9-16(2)25(30)19(5)26(31)18(4)22(28)13-24(29)32-23(11-10-15)17(3)12-21-14-33-20(6)27-21/h10,12,14,16,18-19,22-23,25,28,30H,7-9,11,13H2,1-6H3/b15-10-,17-12+/t16-,18-,19+,22-,23-,25-/m0/s1 > <INCHI_KEY> PPADMZQKLQKZMX-NJBAOKSHSA-N > <FORMULA> C26H39NO5S > <MOLECULAR_WEIGHT> 477.66 > <EXACT_MASS> 477.254894534 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 72 > <JCHEM_AVERAGE_POLARIZABILITY> 52.83808044443217 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (4S,5S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,7,9,13-tetramethyl-16-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione > <ALOGPS_LOGP> 4.11 > <JCHEM_LOGP> 4.540294970666666 > <ALOGPS_LOGS> -5.20 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.82822614396487 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.203470354069346 > <JCHEM_PKA_STRONGEST_BASIC> 2.7263000319259034 > <JCHEM_POLAR_SURFACE_AREA> 96.72000000000001 > <JCHEM_REFRACTIVITY> 131.54209999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 3.04e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (4S,5S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,7,9,13-tetramethyl-16-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0003736 (4-desmethylepothilone D)RDKit 3D 72 73 0 0 0 0 0 0 0 0999 V2000 0.2646 -4.5344 -1.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0678 -3.1009 -1.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8349 -2.3595 -2.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6055 -0.9445 -2.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9780 0.0204 -1.8363 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1994 -0.3456 -1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2592 -1.5439 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2430 0.4562 -1.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4646 0.1082 -0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0170 -1.1482 -0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3384 -0.9935 0.7026 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1206 0.6427 1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9476 1.4892 2.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0529 0.9832 0.4468 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1097 1.3448 -2.3163 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9856 2.4347 -1.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9340 3.5834 -2.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9101 2.3327 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0031 3.3908 0.5617 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2840 3.5818 1.8885 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4613 3.0688 0.3264 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3118 4.1471 0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8443 1.7836 0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2566 1.4012 1.9263 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9373 0.9740 0.3218 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0016 1.8567 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4814 0.0423 1.3707 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7653 -0.3938 1.0815 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6143 -1.1933 1.5103 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0646 -1.9075 2.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9194 -2.1110 0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7273 -2.9086 -0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3798 -2.5620 -1.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1628 -4.7457 -0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3593 -4.6883 -1.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2065 -5.1943 -2.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7999 -2.8137 -2.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2365 -0.7099 -3.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4366 -0.7638 -3.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1478 0.0604 -1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2029 -1.6594 0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8690 -1.3705 0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4519 -2.4877 -0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2453 1.3659 -1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7188 -2.0425 -0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9768 2.4955 1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9457 1.0750 2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3516 1.5505 3.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6170 1.3538 0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9291 2.5493 0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1997 4.3261 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1123 3.1269 2.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6044 3.0809 -0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6642 4.9810 1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8614 3.7654 1.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0450 4.5176 0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4697 0.3871 -0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7503 1.1796 -0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4358 2.5741 0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5229 2.3946 -1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5035 0.5619 2.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4629 0.2851 1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5361 -0.9347 1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3436 -2.7125 2.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0709 -2.3322 2.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1626 -1.1676 3.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7635 -2.7911 0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2718 -1.4971 -0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0009 -4.0013 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8737 -2.7568 0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1999 -3.0679 -2.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5275 -1.4893 -1.7262 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 1 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 2 0 5 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 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 0 25 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 32 33 1 0 33 2 1 0 14 9 1 0 1 34 1 0 1 35 1 0 1 36 1 0 3 37 1 0 4 38 1 0 4 39 1 0 5 40 1 1 7 41 1 0 7 42 1 0 7 43 1 0 8 44 1 0 10 45 1 0 13 46 1 0 13 47 1 0 13 48 1 0 18 49 1 0 18 50 1 0 19 51 1 6 20 52 1 0 21 53 1 6 22 54 1 0 22 55 1 0 22 56 1 0 25 57 1 6 26 58 1 0 26 59 1 0 26 60 1 0 27 61 1 1 28 62 1 0 29 63 1 1 30 64 1 0 30 65 1 0 30 66 1 0 31 67 1 0 31 68 1 0 32 69 1 0 32 70 1 0 33 71 1 0 33 72 1 0 M END PDB for NP0003736 (4-desmethylepothilone D)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 0.265 -4.534 -1.641 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.068 -3.101 -1.935 0.00 0.00 C+0 HETATM 3 C UNK 0 0.835 -2.360 -2.567 0.00 0.00 C+0 HETATM 4 C UNK 0 0.606 -0.945 -2.898 0.00 0.00 C+0 HETATM 5 C UNK 0 0.978 0.020 -1.836 0.00 0.00 C+0 HETATM 6 C UNK 0 2.199 -0.346 -1.042 0.00 0.00 C+0 HETATM 7 C UNK 0 2.259 -1.544 -0.177 0.00 0.00 C+0 HETATM 8 C UNK 0 3.243 0.456 -1.102 0.00 0.00 C+0 HETATM 9 C UNK 0 4.465 0.108 -0.324 0.00 0.00 C+0 HETATM 10 C UNK 0 5.017 -1.148 -0.365 0.00 0.00 C+0 HETATM 11 S UNK 0 6.338 -0.994 0.703 0.00 0.00 S+0 HETATM 12 C UNK 0 6.121 0.643 1.137 0.00 0.00 C+0 HETATM 13 C UNK 0 6.948 1.489 2.083 0.00 0.00 C+0 HETATM 14 N UNK 0 5.053 0.983 0.447 0.00 0.00 N+0 HETATM 15 O UNK 0 1.110 1.345 -2.316 0.00 0.00 O+0 HETATM 16 C UNK 0 0.986 2.435 -1.491 0.00 0.00 C+0 HETATM 17 O UNK 0 0.934 3.583 -2.001 0.00 0.00 O+0 HETATM 18 C UNK 0 0.910 2.333 -0.031 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.003 3.391 0.562 0.00 0.00 C+0 HETATM 20 O UNK 0 0.284 3.582 1.889 0.00 0.00 O+0 HETATM 21 C UNK 0 -1.461 3.069 0.326 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.312 4.147 0.950 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.844 1.784 0.931 0.00 0.00 C+0 HETATM 24 O UNK 0 -1.257 1.401 1.926 0.00 0.00 O+0 HETATM 25 C UNK 0 -2.937 0.974 0.322 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.002 1.857 -0.283 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.481 0.042 1.371 0.00 0.00 C+0 HETATM 28 O UNK 0 -4.765 -0.394 1.081 0.00 0.00 O+0 HETATM 29 C UNK 0 -2.614 -1.193 1.510 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.065 -1.908 2.764 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.919 -2.111 0.321 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.727 -2.909 -0.085 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.380 -2.562 -1.531 0.00 0.00 C+0 HETATM 34 H UNK 0 -0.163 -4.746 -0.619 0.00 0.00 H+0 HETATM 35 H UNK 0 1.359 -4.688 -1.665 0.00 0.00 H+0 HETATM 36 H UNK 0 -0.207 -5.194 -2.404 0.00 0.00 H+0 HETATM 37 H UNK 0 1.800 -2.814 -2.879 0.00 0.00 H+0 HETATM 38 H UNK 0 1.236 -0.710 -3.804 0.00 0.00 H+0 HETATM 39 H UNK 0 -0.437 -0.764 -3.259 0.00 0.00 H+0 HETATM 40 H UNK 0 0.148 0.060 -1.093 0.00 0.00 H+0 HETATM 41 H UNK 0 1.203 -1.659 0.234 0.00 0.00 H+0 HETATM 42 H UNK 0 2.869 -1.371 0.738 0.00 0.00 H+0 HETATM 43 H UNK 0 2.452 -2.488 -0.681 0.00 0.00 H+0 HETATM 44 H UNK 0 3.245 1.366 -1.701 0.00 0.00 H+0 HETATM 45 H UNK 0 4.719 -2.042 -0.933 0.00 0.00 H+0 HETATM 46 H UNK 0 6.977 2.495 1.619 0.00 0.00 H+0 HETATM 47 H UNK 0 7.946 1.075 2.205 0.00 0.00 H+0 HETATM 48 H UNK 0 6.352 1.551 3.012 0.00 0.00 H+0 HETATM 49 H UNK 0 0.617 1.354 0.366 0.00 0.00 H+0 HETATM 50 H UNK 0 1.929 2.549 0.403 0.00 0.00 H+0 HETATM 51 H UNK 0 0.200 4.326 0.001 0.00 0.00 H+0 HETATM 52 H UNK 0 1.112 3.127 2.192 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.604 3.081 -0.775 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.664 4.981 1.292 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.861 3.765 1.841 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.045 4.518 0.189 0.00 0.00 H+0 HETATM 57 H UNK 0 -2.470 0.387 -0.494 0.00 0.00 H+0 HETATM 58 H UNK 0 -4.750 1.180 -0.749 0.00 0.00 H+0 HETATM 59 H UNK 0 -4.436 2.574 0.412 0.00 0.00 H+0 HETATM 60 H UNK 0 -3.523 2.395 -1.138 0.00 0.00 H+0 HETATM 61 H UNK 0 -3.503 0.562 2.363 0.00 0.00 H+0 HETATM 62 H UNK 0 -5.463 0.285 1.176 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.536 -0.935 1.524 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.344 -2.712 2.967 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.071 -2.332 2.564 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.163 -1.168 3.591 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.764 -2.791 0.629 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.272 -1.497 -0.538 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.001 -4.001 -0.024 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.874 -2.757 0.599 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.200 -3.068 -2.130 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.528 -1.489 -1.726 0.00 0.00 H+0 CONECT 1 2 34 35 36 CONECT 2 1 3 33 CONECT 3 2 4 37 CONECT 4 3 5 38 39 CONECT 5 4 6 15 40 CONECT 6 5 7 8 CONECT 7 6 41 42 43 CONECT 8 6 9 44 CONECT 9 8 10 14 CONECT 10 9 11 45 CONECT 11 10 12 CONECT 12 11 13 14 CONECT 13 12 46 47 48 CONECT 14 12 9 CONECT 15 5 16 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 49 50 CONECT 19 18 20 21 51 CONECT 20 19 52 CONECT 21 19 22 23 53 CONECT 22 21 54 55 56 CONECT 23 21 24 25 CONECT 24 23 CONECT 25 23 26 27 57 CONECT 26 25 58 59 60 CONECT 27 25 28 29 61 CONECT 28 27 62 CONECT 29 27 30 31 63 CONECT 30 29 64 65 66 CONECT 31 29 32 67 68 CONECT 32 31 33 69 70 CONECT 33 32 2 71 72 CONECT 34 1 CONECT 35 1 CONECT 36 1 CONECT 37 3 CONECT 38 4 CONECT 39 4 CONECT 40 5 CONECT 41 7 CONECT 42 7 CONECT 43 7 CONECT 44 8 CONECT 45 10 CONECT 46 13 CONECT 47 13 CONECT 48 13 CONECT 49 18 CONECT 50 18 CONECT 51 19 CONECT 52 20 CONECT 53 21 CONECT 54 22 CONECT 55 22 CONECT 56 22 CONECT 57 25 CONECT 58 26 CONECT 59 26 CONECT 60 26 CONECT 61 27 CONECT 62 28 CONECT 63 29 CONECT 64 30 CONECT 65 30 CONECT 66 30 CONECT 67 31 CONECT 68 31 CONECT 69 32 CONECT 70 32 CONECT 71 33 CONECT 72 33 MASTER 0 0 0 0 0 0 0 0 72 0 146 0 END SMILES for NP0003736 (4-desmethylepothilone D)[H]O[C@@]1([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(C([H])([H])[H])/C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C(=O)[C@@]1([H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0003736 (4-desmethylepothilone D)InChI=1S/C26H39NO5S/c1-15-8-7-9-16(2)25(30)19(5)26(31)18(4)22(28)13-24(29)32-23(11-10-15)17(3)12-21-14-33-20(6)27-21/h10,12,14,16,18-19,22-23,25,28,30H,7-9,11,13H2,1-6H3/b15-10-,17-12+/t16-,18-,19+,22-,23-,25-/m0/s1 3D Structure for NP0003736 (4-desmethylepothilone D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C26H39NO5S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 477.6600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 477.25489 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (4S,5S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,7,9,13-tetramethyl-16-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (4S,5S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,7,9,13-tetramethyl-16-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@H]1CCC\C(C)=C/C[C@H](OC(=O)C[C@H](O)C(C)C(=O)[C@H](C)[C@H]1O)C(\C)=C\C1=CSC(C)=N1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C26H39NO5S/c1-15-8-7-9-16(2)25(30)19(5)26(31)18(4)22(28)13-24(29)32-23(11-10-15)17(3)12-21-14-33-20(6)27-21/h10,12,14,16,18-19,22-23,25,28,30H,7-9,11,13H2,1-6H3/b15-10-,17-12+/t16-,18?,19+,22-,23-,25-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | PPADMZQKLQKZMX-NJBAOKSHSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA005518 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 10213828 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 21592234 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|