Showing NP-Card for Novamethymycin (NP0003948)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 01:29:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:47:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003948 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Novamethymycin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Novamethymycin is found in Streptomyces venezuelae. It was first documented in 2001 (PMID: 11720530). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0003948 (Novamethymycin)Mrv1652307012117493D 77 78 0 0 0 0 999 V2000 0.2170 -3.2021 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1035 -2.0599 -0.9425 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3857 -2.2861 -1.6077 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2017 -1.0656 -1.9291 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5921 -0.4619 -3.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6388 -1.3547 -2.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8990 -2.6069 -2.3119 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7448 -0.4473 -2.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1296 0.2000 -1.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5791 0.1586 0.3190 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2821 -1.1862 0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6737 0.6144 1.1363 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4977 1.1968 0.6049 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1027 2.4893 1.1902 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7716 2.2781 2.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0530 3.4039 1.2614 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5280 0.7992 1.4848 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2214 0.5552 1.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3451 1.4163 1.8921 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6363 -0.7504 1.1243 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2819 -1.2065 2.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0883 -0.7536 -0.1894 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4622 -0.7710 0.1277 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1811 0.2471 -0.4972 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9770 -0.3742 -1.4386 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0273 0.4116 -1.8483 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7409 -0.1348 -3.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9932 0.4499 -0.6513 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3249 1.3077 0.3693 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9951 1.1775 1.6570 N 0 0 1 0 0 0 0 0 0 0 0 0 4.9454 -0.1472 2.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3627 1.6351 1.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8738 1.0560 0.5341 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2479 2.3396 0.5502 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2043 -4.1302 -0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2344 -3.1579 0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5786 -3.3669 0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7305 -2.0783 -1.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2042 -2.8448 -2.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0428 -2.9655 -1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9980 -0.3347 -1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9874 -1.0504 -4.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8841 0.5997 -3.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5167 -0.6230 -3.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3259 -0.2875 -3.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0070 0.8811 -1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6839 -1.8711 0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7802 -1.0346 1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2522 -1.6775 1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4730 0.0829 0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1305 1.5852 -0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8188 2.8540 0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5482 1.3510 3.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8787 2.5027 2.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3839 3.0972 3.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1565 4.1361 0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4382 -1.5523 1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3242 -1.3226 1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2848 -0.4417 3.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0829 -2.1381 2.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0613 0.1087 -0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4157 0.8386 -1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6645 1.4489 -2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 -0.6736 -2.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0919 0.6992 -3.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1383 -0.8568 -3.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1013 -0.5979 -0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9415 0.8441 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5413 2.3772 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2896 -0.8299 1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7188 -0.1468 3.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9755 -0.6046 2.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7666 1.5720 2.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9604 0.9361 0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3925 2.6806 1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7154 0.5859 1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7478 2.4772 -0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 1 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 29 33 1 0 0 0 0 33 34 1 0 0 0 0 22 2 1 0 0 0 0 33 24 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 38 1 6 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 4 41 1 1 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 6 0 0 0 14 52 1 6 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 20 57 1 6 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 61 1 6 0 0 0 24 62 1 6 0 0 0 26 63 1 6 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 0 0 0 0 28 68 1 0 0 0 0 29 69 1 6 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 33 76 1 1 0 0 0 34 77 1 0 0 0 0 M END 3D MOL for NP0003948 (Novamethymycin)RDKit 3D 77 78 0 0 0 0 0 0 0 0999 V2000 0.2170 -3.2021 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1035 -2.0599 -0.9425 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3857 -2.2861 -1.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2017 -1.0656 -1.9291 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5921 -0.4619 -3.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6388 -1.3547 -2.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8990 -2.6069 -2.3119 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7448 -0.4473 -2.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1296 0.2000 -1.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5791 0.1586 0.3190 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2821 -1.1862 0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6737 0.6144 1.1363 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4977 1.1968 0.6049 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1027 2.4893 1.1902 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7716 2.2781 2.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0530 3.4039 1.2614 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5280 0.7992 1.4848 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2214 0.5552 1.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3451 1.4163 1.8921 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6363 -0.7504 1.1243 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2819 -1.2065 2.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0883 -0.7536 -0.1894 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4622 -0.7710 0.1277 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1811 0.2471 -0.4972 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9770 -0.3742 -1.4386 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0273 0.4116 -1.8483 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7409 -0.1348 -3.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9932 0.4499 -0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3249 1.3077 0.3693 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9951 1.1775 1.6570 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9454 -0.1472 2.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3627 1.6351 1.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8738 1.0560 0.5341 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2479 2.3396 0.5502 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2043 -4.1302 -0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2344 -3.1579 0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5786 -3.3669 0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7305 -2.0783 -1.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2042 -2.8448 -2.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0428 -2.9655 -1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9980 -0.3347 -1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9874 -1.0504 -4.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8841 0.5997 -3.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5167 -0.6230 -3.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3259 -0.2875 -3.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0070 0.8811 -1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6839 -1.8711 0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7802 -1.0346 1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2522 -1.6775 1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4730 0.0829 0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1305 1.5852 -0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8188 2.8540 0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5482 1.3510 3.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8787 2.5027 2.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3839 3.0972 3.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1565 4.1361 0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4382 -1.5523 1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3242 -1.3226 1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2848 -0.4417 3.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0829 -2.1381 2.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0613 0.1087 -0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4157 0.8386 -1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6645 1.4489 -2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 -0.6736 -2.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0919 0.6992 -3.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1383 -0.8568 -3.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1013 -0.5979 -0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9415 0.8441 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5413 2.3772 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2896 -0.8299 1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7188 -0.1468 3.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9755 -0.6046 2.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7666 1.5720 2.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9604 0.9361 0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3925 2.6806 1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7154 0.5859 1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7478 2.4772 -0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 1 1 10 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 13 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 29 33 1 0 33 34 1 0 22 2 1 0 33 24 1 0 1 35 1 0 1 36 1 0 1 37 1 0 2 38 1 6 3 39 1 0 3 40 1 0 4 41 1 1 5 42 1 0 5 43 1 0 5 44 1 0 8 45 1 0 9 46 1 0 11 47 1 0 11 48 1 0 11 49 1 0 12 50 1 0 13 51 1 6 14 52 1 6 15 53 1 0 15 54 1 0 15 55 1 0 16 56 1 0 20 57 1 6 21 58 1 0 21 59 1 0 21 60 1 0 22 61 1 6 24 62 1 6 26 63 1 6 27 64 1 0 27 65 1 0 27 66 1 0 28 67 1 0 28 68 1 0 29 69 1 6 31 70 1 0 31 71 1 0 31 72 1 0 32 73 1 0 32 74 1 0 32 75 1 0 33 76 1 1 34 77 1 0 M END 3D SDF for NP0003948 (Novamethymycin)Mrv1652307012117493D 77 78 0 0 0 0 999 V2000 0.2170 -3.2021 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1035 -2.0599 -0.9425 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3857 -2.2861 -1.6077 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2017 -1.0656 -1.9291 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5921 -0.4619 -3.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6388 -1.3547 -2.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8990 -2.6069 -2.3119 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7448 -0.4473 -2.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1296 0.2000 -1.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5791 0.1586 0.3190 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2821 -1.1862 0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6737 0.6144 1.1363 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4977 1.1968 0.6049 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1027 2.4893 1.1902 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7716 2.2781 2.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0530 3.4039 1.2614 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5280 0.7992 1.4848 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2214 0.5552 1.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3451 1.4163 1.8921 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6363 -0.7504 1.1243 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2819 -1.2065 2.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0883 -0.7536 -0.1894 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4622 -0.7710 0.1277 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1811 0.2471 -0.4972 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9770 -0.3742 -1.4386 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0273 0.4116 -1.8483 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7409 -0.1348 -3.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9932 0.4499 -0.6513 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3249 1.3077 0.3693 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9951 1.1775 1.6570 N 0 0 1 0 0 0 0 0 0 0 0 0 4.9454 -0.1472 2.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3627 1.6351 1.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8738 1.0560 0.5341 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2479 2.3396 0.5502 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2043 -4.1302 -0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2344 -3.1579 0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5786 -3.3669 0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7305 -2.0783 -1.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2042 -2.8448 -2.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0428 -2.9655 -1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9980 -0.3347 -1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9874 -1.0504 -4.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8841 0.5997 -3.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5167 -0.6230 -3.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3259 -0.2875 -3.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0070 0.8811 -1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6839 -1.8711 0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7802 -1.0346 1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2522 -1.6775 1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4730 0.0829 0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1305 1.5852 -0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8188 2.8540 0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5482 1.3510 3.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8787 2.5027 2.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3839 3.0972 3.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1565 4.1361 0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4382 -1.5523 1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3242 -1.3226 1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2848 -0.4417 3.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0829 -2.1381 2.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0613 0.1087 -0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4157 0.8386 -1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6645 1.4489 -2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 -0.6736 -2.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0919 0.6992 -3.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1383 -0.8568 -3.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1013 -0.5979 -0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9415 0.8441 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5413 2.3772 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2896 -0.8299 1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7188 -0.1468 3.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9755 -0.6046 2.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7666 1.5720 2.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9604 0.9361 0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3925 2.6806 1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7154 0.5859 1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7478 2.4772 -0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 1 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 29 33 1 0 0 0 0 33 34 1 0 0 0 0 22 2 1 0 0 0 0 33 24 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 38 1 6 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 4 41 1 1 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 6 0 0 0 14 52 1 6 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 20 57 1 6 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 61 1 6 0 0 0 24 62 1 6 0 0 0 26 63 1 6 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 0 0 0 0 28 68 1 0 0 0 0 29 69 1 6 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 33 76 1 1 0 0 0 34 77 1 0 0 0 0 M END > <DATABASE_ID> NP0003948 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@@]2([H])O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C(=O)\C([H])=C([H])/[C@@]1(O[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C25H43NO8/c1-13-11-14(2)21(33-24-20(29)18(26(7)8)12-15(3)32-24)16(4)23(30)34-22(17(5)27)25(6,31)10-9-19(13)28/h9-10,13-18,20-22,24,27,29,31H,11-12H2,1-8H3/b10-9-/t13-,14+,15-,16-,17-,18+,20-,21+,22-,24+,25+/m1/s1 > <INCHI_KEY> HYJMTIGQCJGKFQ-QMTNFHPDSA-N > <FORMULA> C25H43NO8 > <MOLECULAR_WEIGHT> 485.618 > <EXACT_MASS> 485.298867349 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 77 > <JCHEM_AVERAGE_POLARIZABILITY> 52.58160361714653 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3R,4S,5S,7R,9Z,11S,12R)-4-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-11-hydroxy-12-[(1R)-1-hydroxyethyl]-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione > <ALOGPS_LOGP> 1.32 > <JCHEM_LOGP> 2.1232081813333332 > <ALOGPS_LOGS> -2.57 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA> 13.553289363013285 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.742516928662976 > <JCHEM_PKA_STRONGEST_BASIC> 8.380994733498728 > <JCHEM_POLAR_SURFACE_AREA> 125.76000000000002 > <JCHEM_REFRACTIVITY> 127.11219999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.30e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> (3R,4S,5S,7R,9Z,11S,12R)-4-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-11-hydroxy-12-[(1R)-1-hydroxyethyl]-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0003948 (Novamethymycin)RDKit 3D 77 78 0 0 0 0 0 0 0 0999 V2000 0.2170 -3.2021 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1035 -2.0599 -0.9425 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3857 -2.2861 -1.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2017 -1.0656 -1.9291 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5921 -0.4619 -3.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6388 -1.3547 -2.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8990 -2.6069 -2.3119 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7448 -0.4473 -2.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1296 0.2000 -1.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5791 0.1586 0.3190 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2821 -1.1862 0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6737 0.6144 1.1363 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4977 1.1968 0.6049 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1027 2.4893 1.1902 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7716 2.2781 2.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0530 3.4039 1.2614 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5280 0.7992 1.4848 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2214 0.5552 1.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3451 1.4163 1.8921 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6363 -0.7504 1.1243 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2819 -1.2065 2.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0883 -0.7536 -0.1894 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4622 -0.7710 0.1277 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1811 0.2471 -0.4972 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9770 -0.3742 -1.4386 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0273 0.4116 -1.8483 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7409 -0.1348 -3.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9932 0.4499 -0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3249 1.3077 0.3693 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9951 1.1775 1.6570 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9454 -0.1472 2.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3627 1.6351 1.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8738 1.0560 0.5341 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2479 2.3396 0.5502 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2043 -4.1302 -0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2344 -3.1579 0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5786 -3.3669 0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7305 -2.0783 -1.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2042 -2.8448 -2.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0428 -2.9655 -1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9980 -0.3347 -1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9874 -1.0504 -4.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8841 0.5997 -3.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5167 -0.6230 -3.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3259 -0.2875 -3.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0070 0.8811 -1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6839 -1.8711 0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7802 -1.0346 1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2522 -1.6775 1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4730 0.0829 0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1305 1.5852 -0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8188 2.8540 0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5482 1.3510 3.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8787 2.5027 2.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3839 3.0972 3.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1565 4.1361 0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4382 -1.5523 1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3242 -1.3226 1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2848 -0.4417 3.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0829 -2.1381 2.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0613 0.1087 -0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4157 0.8386 -1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6645 1.4489 -2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 -0.6736 -2.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0919 0.6992 -3.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1383 -0.8568 -3.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1013 -0.5979 -0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9415 0.8441 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5413 2.3772 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2896 -0.8299 1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7188 -0.1468 3.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9755 -0.6046 2.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7666 1.5720 2.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9604 0.9361 0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3925 2.6806 1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7154 0.5859 1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7478 2.4772 -0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 1 1 10 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 13 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 29 33 1 0 33 34 1 0 22 2 1 0 33 24 1 0 1 35 1 0 1 36 1 0 1 37 1 0 2 38 1 6 3 39 1 0 3 40 1 0 4 41 1 1 5 42 1 0 5 43 1 0 5 44 1 0 8 45 1 0 9 46 1 0 11 47 1 0 11 48 1 0 11 49 1 0 12 50 1 0 13 51 1 6 14 52 1 6 15 53 1 0 15 54 1 0 15 55 1 0 16 56 1 0 20 57 1 6 21 58 1 0 21 59 1 0 21 60 1 0 22 61 1 6 24 62 1 6 26 63 1 6 27 64 1 0 27 65 1 0 27 66 1 0 28 67 1 0 28 68 1 0 29 69 1 6 31 70 1 0 31 71 1 0 31 72 1 0 32 73 1 0 32 74 1 0 32 75 1 0 33 76 1 1 34 77 1 0 M END PDB for NP0003948 (Novamethymycin)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 0.217 -3.202 -0.001 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.104 -2.060 -0.943 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.386 -2.286 -1.608 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.202 -1.066 -1.929 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.592 -0.462 -3.212 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.639 -1.355 -2.113 0.00 0.00 C+0 HETATM 7 O UNK 0 -3.899 -2.607 -2.312 0.00 0.00 O+0 HETATM 8 C UNK 0 -4.745 -0.447 -2.105 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.130 0.200 -1.027 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.579 0.159 0.319 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.282 -1.186 0.897 0.00 0.00 C+0 HETATM 12 O UNK 0 -5.674 0.614 1.136 0.00 0.00 O+0 HETATM 13 C UNK 0 -3.498 1.197 0.605 0.00 0.00 C+0 HETATM 14 C UNK 0 -4.103 2.489 1.190 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.772 2.278 2.506 0.00 0.00 C+0 HETATM 16 O UNK 0 -3.053 3.404 1.261 0.00 0.00 O+0 HETATM 17 O UNK 0 -2.528 0.799 1.485 0.00 0.00 O+0 HETATM 18 C UNK 0 -1.221 0.555 1.518 0.00 0.00 C+0 HETATM 19 O UNK 0 -0.345 1.416 1.892 0.00 0.00 O+0 HETATM 20 C UNK 0 -0.636 -0.750 1.124 0.00 0.00 C+0 HETATM 21 C UNK 0 0.282 -1.206 2.267 0.00 0.00 C+0 HETATM 22 C UNK 0 0.088 -0.754 -0.189 0.00 0.00 C+0 HETATM 23 O UNK 0 1.462 -0.771 0.128 0.00 0.00 O+0 HETATM 24 C UNK 0 2.181 0.247 -0.497 0.00 0.00 C+0 HETATM 25 O UNK 0 2.977 -0.374 -1.439 0.00 0.00 O+0 HETATM 26 C UNK 0 4.027 0.412 -1.848 0.00 0.00 C+0 HETATM 27 C UNK 0 4.741 -0.135 -3.039 0.00 0.00 C+0 HETATM 28 C UNK 0 4.993 0.450 -0.651 0.00 0.00 C+0 HETATM 29 C UNK 0 4.325 1.308 0.369 0.00 0.00 C+0 HETATM 30 N UNK 0 4.995 1.178 1.657 0.00 0.00 N+0 HETATM 31 C UNK 0 4.945 -0.147 2.196 0.00 0.00 C+0 HETATM 32 C UNK 0 6.363 1.635 1.609 0.00 0.00 C+0 HETATM 33 C UNK 0 2.874 1.056 0.534 0.00 0.00 C+0 HETATM 34 O UNK 0 2.248 2.340 0.550 0.00 0.00 O+0 HETATM 35 H UNK 0 0.204 -4.130 -0.648 0.00 0.00 H+0 HETATM 36 H UNK 0 1.234 -3.158 0.417 0.00 0.00 H+0 HETATM 37 H UNK 0 -0.579 -3.367 0.750 0.00 0.00 H+0 HETATM 38 H UNK 0 0.731 -2.078 -1.705 0.00 0.00 H+0 HETATM 39 H UNK 0 -1.204 -2.845 -2.576 0.00 0.00 H+0 HETATM 40 H UNK 0 -2.043 -2.966 -1.026 0.00 0.00 H+0 HETATM 41 H UNK 0 -1.998 -0.335 -1.174 0.00 0.00 H+0 HETATM 42 H UNK 0 -1.987 -1.050 -4.056 0.00 0.00 H+0 HETATM 43 H UNK 0 -1.884 0.600 -3.317 0.00 0.00 H+0 HETATM 44 H UNK 0 -0.517 -0.623 -3.136 0.00 0.00 H+0 HETATM 45 H UNK 0 -5.326 -0.288 -3.068 0.00 0.00 H+0 HETATM 46 H UNK 0 -6.007 0.881 -1.230 0.00 0.00 H+0 HETATM 47 H UNK 0 -3.684 -1.871 0.328 0.00 0.00 H+0 HETATM 48 H UNK 0 -3.780 -1.035 1.881 0.00 0.00 H+0 HETATM 49 H UNK 0 -5.252 -1.678 1.147 0.00 0.00 H+0 HETATM 50 H UNK 0 -6.473 0.083 0.971 0.00 0.00 H+0 HETATM 51 H UNK 0 -3.131 1.585 -0.397 0.00 0.00 H+0 HETATM 52 H UNK 0 -4.819 2.854 0.430 0.00 0.00 H+0 HETATM 53 H UNK 0 -4.548 1.351 3.028 0.00 0.00 H+0 HETATM 54 H UNK 0 -5.879 2.503 2.470 0.00 0.00 H+0 HETATM 55 H UNK 0 -4.384 3.097 3.186 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.156 4.136 0.607 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.438 -1.552 1.093 0.00 0.00 H+0 HETATM 58 H UNK 0 1.324 -1.323 1.956 0.00 0.00 H+0 HETATM 59 H UNK 0 0.285 -0.442 3.079 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.083 -2.138 2.754 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.061 0.109 -0.834 0.00 0.00 H+0 HETATM 62 H UNK 0 1.416 0.839 -1.092 0.00 0.00 H+0 HETATM 63 H UNK 0 3.664 1.449 -2.076 0.00 0.00 H+0 HETATM 64 H UNK 0 5.661 -0.674 -2.701 0.00 0.00 H+0 HETATM 65 H UNK 0 5.092 0.699 -3.705 0.00 0.00 H+0 HETATM 66 H UNK 0 4.138 -0.857 -3.626 0.00 0.00 H+0 HETATM 67 H UNK 0 5.101 -0.598 -0.307 0.00 0.00 H+0 HETATM 68 H UNK 0 5.941 0.844 -1.011 0.00 0.00 H+0 HETATM 69 H UNK 0 4.541 2.377 0.060 0.00 0.00 H+0 HETATM 70 H UNK 0 4.290 -0.830 1.644 0.00 0.00 H+0 HETATM 71 H UNK 0 4.719 -0.147 3.302 0.00 0.00 H+0 HETATM 72 H UNK 0 5.976 -0.605 2.129 0.00 0.00 H+0 HETATM 73 H UNK 0 6.767 1.572 2.641 0.00 0.00 H+0 HETATM 74 H UNK 0 6.960 0.936 0.999 0.00 0.00 H+0 HETATM 75 H UNK 0 6.393 2.681 1.234 0.00 0.00 H+0 HETATM 76 H UNK 0 2.715 0.586 1.548 0.00 0.00 H+0 HETATM 77 H UNK 0 1.748 2.477 -0.305 0.00 0.00 H+0 CONECT 1 2 35 36 37 CONECT 2 1 3 22 38 CONECT 3 2 4 39 40 CONECT 4 3 5 6 41 CONECT 5 4 42 43 44 CONECT 6 4 7 8 CONECT 7 6 CONECT 8 6 9 45 CONECT 9 8 10 46 CONECT 10 9 11 12 13 CONECT 11 10 47 48 49 CONECT 12 10 50 CONECT 13 10 14 17 51 CONECT 14 13 15 16 52 CONECT 15 14 53 54 55 CONECT 16 14 56 CONECT 17 13 18 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 22 57 CONECT 21 20 58 59 60 CONECT 22 20 23 2 61 CONECT 23 22 24 CONECT 24 23 25 33 62 CONECT 25 24 26 CONECT 26 25 27 28 63 CONECT 27 26 64 65 66 CONECT 28 26 29 67 68 CONECT 29 28 30 33 69 CONECT 30 29 31 32 CONECT 31 30 70 71 72 CONECT 32 30 73 74 75 CONECT 33 29 34 24 76 CONECT 34 33 77 CONECT 35 1 CONECT 36 1 CONECT 37 1 CONECT 38 2 CONECT 39 3 CONECT 40 3 CONECT 41 4 CONECT 42 5 CONECT 43 5 CONECT 44 5 CONECT 45 8 CONECT 46 9 CONECT 47 11 CONECT 48 11 CONECT 49 11 CONECT 50 12 CONECT 51 13 CONECT 52 14 CONECT 53 15 CONECT 54 15 CONECT 55 15 CONECT 56 16 CONECT 57 20 CONECT 58 21 CONECT 59 21 CONECT 60 21 CONECT 61 22 CONECT 62 24 CONECT 63 26 CONECT 64 27 CONECT 65 27 CONECT 66 27 CONECT 67 28 CONECT 68 28 CONECT 69 29 CONECT 70 31 CONECT 71 31 CONECT 72 31 CONECT 73 32 CONECT 74 32 CONECT 75 32 CONECT 76 33 CONECT 77 34 MASTER 0 0 0 0 0 0 0 0 77 0 156 0 END SMILES for NP0003948 (Novamethymycin)[H]O[C@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@@]2([H])O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C(=O)\C([H])=C([H])/[C@@]1(O[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0003948 (Novamethymycin)InChI=1S/C25H43NO8/c1-13-11-14(2)21(33-24-20(29)18(26(7)8)12-15(3)32-24)16(4)23(30)34-22(17(5)27)25(6,31)10-9-19(13)28/h9-10,13-18,20-22,24,27,29,31H,11-12H2,1-8H3/b10-9-/t13-,14+,15-,16-,17-,18+,20-,21+,22-,24+,25+/m1/s1 3D Structure for NP0003948 (Novamethymycin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C25H43NO8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 485.6180 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 485.29887 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3R,4S,5S,7R,9Z,11S,12R)-4-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-11-hydroxy-12-[(1R)-1-hydroxyethyl]-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3R,4S,5S,7R,9Z,11S,12R)-4-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-11-hydroxy-12-[(1R)-1-hydroxyethyl]-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@@H](O)[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C/[C@]1(C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C25H43NO8/c1-13-11-14(2)21(33-24-20(29)18(26(7)8)12-15(3)32-24)16(4)23(30)34-22(17(5)27)25(6,31)10-9-19(13)28/h9-10,13-18,20-22,24,27,29,31H,11-12H2,1-8H3/b10-9-/t13-,14+,15-,16-,17-,18+,20-,21+,22-,24+,25+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | HYJMTIGQCJGKFQ-QMTNFHPDSA-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 | NPA001292 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 58134374 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|