Showing NP-Card for EH21A3 (NP0007534)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 04:23:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:57:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0007534 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | EH21A3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | EH21A3 is found in Streptomyces sp. and Streptomyces sp. S6699. It was first documented in 2008 (PMID: 18243703). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0007534 (EH21A3)Mrv1652307012119523D 80 81 0 0 0 0 999 V2000 -4.9054 1.2619 2.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8644 0.3432 2.0087 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0942 0.5312 0.8744 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6788 0.8594 1.1495 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3507 2.3245 0.9705 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9452 2.6062 -0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3039 3.7181 -0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4591 4.1708 -2.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5074 4.5196 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1175 5.7763 0.1718 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6047 4.0858 0.9382 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5066 2.9835 0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8473 3.4538 1.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9495 2.6546 1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2433 3.1372 1.1427 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6967 1.3189 0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8222 0.4599 0.8715 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3902 0.7830 0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2990 1.6252 0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4534 -0.7042 0.6300 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7901 -1.3470 -0.5338 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6791 -1.4874 -1.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3400 -2.7261 -0.1268 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8913 -2.7317 0.3079 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8204 -3.3205 1.5692 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3726 -2.4420 2.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0471 -3.4303 -0.7028 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7871 -3.5657 -1.8748 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1365 -2.5098 -1.0519 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5206 -2.9189 -2.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2025 -2.8271 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9516 -1.9361 0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 -2.3127 1.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2496 -0.6461 -0.0853 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6950 -0.3903 -1.3470 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4477 -0.1770 -2.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8576 0.0808 -3.7680 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6858 -0.2172 -2.4070 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6055 1.2069 1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4320 2.2767 2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4264 1.2267 3.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5456 1.4091 0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 0.2398 0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4833 0.6330 2.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4915 2.5626 1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2361 2.8978 1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1917 1.8612 -1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4623 3.9548 -2.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3299 3.6350 -2.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2886 5.2433 -2.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7572 4.8369 1.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0580 4.5383 1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4865 4.0921 1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7440 0.7984 0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2381 1.1976 0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5273 -1.0658 0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1738 -1.2471 1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8939 -0.7585 -0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1665 -2.4957 -1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1293 -1.4091 -2.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4908 -0.7491 -1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4643 -3.4496 -0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9996 -3.0805 0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5672 -1.6801 0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0626 -1.5961 2.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3617 -2.9513 3.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6521 -2.1538 2.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3276 -4.3995 -0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9494 -4.4929 -2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.4998 -1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1436 -2.1922 -3.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1416 -3.9179 -2.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6252 -2.9755 -2.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3475 -3.9168 0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3767 -3.3991 2.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5968 -2.1320 1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9807 -1.7859 2.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3818 -0.6556 -0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5489 1.0617 -3.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7302 -0.6718 -4.4937 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 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 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 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 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 21 22 1 0 0 0 0 21 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 24 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 2 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 34 3 1 0 0 0 0 19 12 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 3 42 1 6 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 6 47 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 11 51 1 0 0 0 0 13 52 1 0 0 0 0 15 53 1 0 0 0 0 17 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 6 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 1 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 68 1 1 0 0 0 28 69 1 0 0 0 0 29 70 1 6 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 31 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 34 78 1 6 0 0 0 37 79 1 0 0 0 0 37 80 1 0 0 0 0 M END 3D MOL for NP0007534 (EH21A3)RDKit 3D 80 81 0 0 0 0 0 0 0 0999 V2000 -4.9054 1.2619 2.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8644 0.3432 2.0087 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0942 0.5312 0.8744 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6788 0.8594 1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3507 2.3245 0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9452 2.6062 -0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3039 3.7181 -0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4591 4.1708 -2.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5074 4.5196 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1175 5.7763 0.1718 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6047 4.0858 0.9382 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5066 2.9835 0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8473 3.4538 1.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9495 2.6546 1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2433 3.1372 1.1427 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6967 1.3189 0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8222 0.4599 0.8715 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3902 0.7830 0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2990 1.6252 0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4534 -0.7042 0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7901 -1.3470 -0.5338 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6791 -1.4874 -1.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3400 -2.7261 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8913 -2.7317 0.3079 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8204 -3.3205 1.5692 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3726 -2.4420 2.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0471 -3.4303 -0.7028 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7871 -3.5657 -1.8748 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1365 -2.5098 -1.0519 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5206 -2.9189 -2.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2025 -2.8271 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9516 -1.9361 0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 -2.3127 1.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2496 -0.6461 -0.0853 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6950 -0.3903 -1.3470 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4477 -0.1770 -2.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8576 0.0808 -3.7680 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6858 -0.2172 -2.4070 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6055 1.2069 1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4320 2.2767 2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4264 1.2267 3.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5456 1.4091 0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 0.2398 0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4833 0.6330 2.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4915 2.5626 1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2361 2.8978 1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1917 1.8612 -1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4623 3.9548 -2.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3299 3.6350 -2.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2886 5.2433 -2.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7572 4.8369 1.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0580 4.5383 1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4865 4.0921 1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7440 0.7984 0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2381 1.1976 0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5273 -1.0658 0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1738 -1.2471 1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8939 -0.7585 -0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1665 -2.4957 -1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1293 -1.4091 -2.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4908 -0.7491 -1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4643 -3.4496 -0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9996 -3.0805 0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5672 -1.6801 0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0626 -1.5961 2.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3617 -2.9513 3.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6521 -2.1538 2.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3276 -4.3995 -0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9494 -4.4929 -2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.4998 -1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1436 -2.1922 -3.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1416 -3.9179 -2.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6252 -2.9755 -2.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3475 -3.9168 0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3767 -3.3991 2.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5968 -2.1320 1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9807 -1.7859 2.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3818 -0.6556 -0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5489 1.0617 -3.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7302 -0.6718 -4.4937 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 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 24 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 29 31 1 0 31 32 2 0 32 33 1 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 34 3 1 0 19 12 1 0 1 39 1 0 1 40 1 0 1 41 1 0 3 42 1 6 4 43 1 0 4 44 1 0 5 45 1 0 5 46 1 0 6 47 1 0 8 48 1 0 8 49 1 0 8 50 1 0 11 51 1 0 13 52 1 0 15 53 1 0 17 54 1 0 19 55 1 0 20 56 1 0 20 57 1 0 21 58 1 6 22 59 1 0 22 60 1 0 22 61 1 0 23 62 1 0 23 63 1 0 24 64 1 1 26 65 1 0 26 66 1 0 26 67 1 0 27 68 1 1 28 69 1 0 29 70 1 6 30 71 1 0 30 72 1 0 30 73 1 0 31 74 1 0 33 75 1 0 33 76 1 0 33 77 1 0 34 78 1 6 37 79 1 0 37 80 1 0 M END 3D SDF for NP0007534 (EH21A3)Mrv1652307012119523D 80 81 0 0 0 0 999 V2000 -4.9054 1.2619 2.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8644 0.3432 2.0087 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0942 0.5312 0.8744 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6788 0.8594 1.1495 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3507 2.3245 0.9705 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9452 2.6062 -0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3039 3.7181 -0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4591 4.1708 -2.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5074 4.5196 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1175 5.7763 0.1718 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6047 4.0858 0.9382 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5066 2.9835 0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8473 3.4538 1.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9495 2.6546 1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2433 3.1372 1.1427 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6967 1.3189 0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8222 0.4599 0.8715 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3902 0.7830 0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2990 1.6252 0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4534 -0.7042 0.6300 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7901 -1.3470 -0.5338 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6791 -1.4874 -1.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3400 -2.7261 -0.1268 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8913 -2.7317 0.3079 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8204 -3.3205 1.5692 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3726 -2.4420 2.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0471 -3.4303 -0.7028 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7871 -3.5657 -1.8748 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1365 -2.5098 -1.0519 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5206 -2.9189 -2.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2025 -2.8271 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9516 -1.9361 0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 -2.3127 1.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2496 -0.6461 -0.0853 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6950 -0.3903 -1.3470 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4477 -0.1770 -2.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8576 0.0808 -3.7680 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6858 -0.2172 -2.4070 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6055 1.2069 1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4320 2.2767 2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4264 1.2267 3.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5456 1.4091 0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 0.2398 0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4833 0.6330 2.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4915 2.5626 1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2361 2.8978 1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1917 1.8612 -1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4623 3.9548 -2.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3299 3.6350 -2.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2886 5.2433 -2.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7572 4.8369 1.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0580 4.5383 1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4865 4.0921 1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7440 0.7984 0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2381 1.1976 0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5273 -1.0658 0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1738 -1.2471 1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8939 -0.7585 -0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1665 -2.4957 -1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1293 -1.4091 -2.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4908 -0.7491 -1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4643 -3.4496 -0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9996 -3.0805 0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5672 -1.6801 0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0626 -1.5961 2.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3617 -2.9513 3.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6521 -2.1538 2.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3276 -4.3995 -0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9494 -4.4929 -2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.4998 -1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1436 -2.1922 -3.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1416 -3.9179 -2.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6252 -2.9755 -2.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3475 -3.9168 0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3767 -3.3991 2.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5968 -2.1320 1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9807 -1.7859 2.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3818 -0.6556 -0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5489 1.0617 -3.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7302 -0.6718 -4.4937 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 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 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 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 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 21 22 1 0 0 0 0 21 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 24 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 2 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 34 3 1 0 0 0 0 19 12 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 3 42 1 6 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 6 47 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 11 51 1 0 0 0 0 13 52 1 0 0 0 0 15 53 1 0 0 0 0 17 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 6 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 1 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 68 1 1 0 0 0 28 69 1 0 0 0 0 29 70 1 6 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 31 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 34 78 1 6 0 0 0 37 79 1 0 0 0 0 37 80 1 0 0 0 0 M END > <DATABASE_ID> NP0007534 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C(O[H])C2=C([H])C(N([H])C(=O)\C(=C([H])/C([H])([H])C([H])([H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(OC(=O)N([H])[H])\C(=C([H])/[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])[H])C([H])([H])[H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C28H42N2O8/c1-15-10-19-13-20(14-21(31)25(19)33)30-27(34)16(2)8-7-9-22(36-5)26(38-28(29)35)18(4)12-17(3)24(32)23(11-15)37-6/h8,12-15,17,22-24,26,31-33H,7,9-11H2,1-6H3,(H2,29,35)(H,30,34)/b16-8-,18-12-/t15-,17+,22+,23+,24-,26+/m1/s1 > <INCHI_KEY> LQCLDVBADKXMJS-MLTDQWCHSA-N > <FORMULA> C28H42N2O8 > <MOLECULAR_WEIGHT> 534.65 > <EXACT_MASS> 534.29411632 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 80 > <JCHEM_AVERAGE_POLARIZABILITY> 57.51147742945115 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (4Z,8S,9S,10Z,12S,13R,14S,16R)-13,19,20-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl carbamate > <ALOGPS_LOGP> 3.02 > <JCHEM_LOGP> 3.7976137813333324 > <ALOGPS_LOGS> -4.81 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.733504113515561 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.29714524359694 > <JCHEM_PKA_STRONGEST_BASIC> -0.870710961886869 > <JCHEM_POLAR_SURFACE_AREA> 160.57000000000002 > <JCHEM_REFRACTIVITY> 146.46749999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.31e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (4Z,8S,9S,10Z,12S,13R,14S,16R)-13,19,20-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl carbamate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0007534 (EH21A3)RDKit 3D 80 81 0 0 0 0 0 0 0 0999 V2000 -4.9054 1.2619 2.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8644 0.3432 2.0087 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0942 0.5312 0.8744 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6788 0.8594 1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3507 2.3245 0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9452 2.6062 -0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3039 3.7181 -0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4591 4.1708 -2.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5074 4.5196 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1175 5.7763 0.1718 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6047 4.0858 0.9382 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5066 2.9835 0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8473 3.4538 1.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9495 2.6546 1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2433 3.1372 1.1427 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6967 1.3189 0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8222 0.4599 0.8715 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3902 0.7830 0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2990 1.6252 0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4534 -0.7042 0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7901 -1.3470 -0.5338 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6791 -1.4874 -1.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3400 -2.7261 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8913 -2.7317 0.3079 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8204 -3.3205 1.5692 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3726 -2.4420 2.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0471 -3.4303 -0.7028 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7871 -3.5657 -1.8748 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1365 -2.5098 -1.0519 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5206 -2.9189 -2.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2025 -2.8271 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9516 -1.9361 0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 -2.3127 1.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2496 -0.6461 -0.0853 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6950 -0.3903 -1.3470 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4477 -0.1770 -2.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8576 0.0808 -3.7680 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6858 -0.2172 -2.4070 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6055 1.2069 1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4320 2.2767 2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4264 1.2267 3.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5456 1.4091 0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 0.2398 0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4833 0.6330 2.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4915 2.5626 1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2361 2.8978 1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1917 1.8612 -1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4623 3.9548 -2.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3299 3.6350 -2.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2886 5.2433 -2.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7572 4.8369 1.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0580 4.5383 1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4865 4.0921 1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7440 0.7984 0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2381 1.1976 0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5273 -1.0658 0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1738 -1.2471 1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8939 -0.7585 -0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1665 -2.4957 -1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1293 -1.4091 -2.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4908 -0.7491 -1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4643 -3.4496 -0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9996 -3.0805 0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5672 -1.6801 0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0626 -1.5961 2.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3617 -2.9513 3.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6521 -2.1538 2.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3276 -4.3995 -0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9494 -4.4929 -2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.4998 -1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1436 -2.1922 -3.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1416 -3.9179 -2.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6252 -2.9755 -2.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3475 -3.9168 0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3767 -3.3991 2.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5968 -2.1320 1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9807 -1.7859 2.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3818 -0.6556 -0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5489 1.0617 -3.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7302 -0.6718 -4.4937 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 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 24 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 29 31 1 0 31 32 2 0 32 33 1 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 34 3 1 0 19 12 1 0 1 39 1 0 1 40 1 0 1 41 1 0 3 42 1 6 4 43 1 0 4 44 1 0 5 45 1 0 5 46 1 0 6 47 1 0 8 48 1 0 8 49 1 0 8 50 1 0 11 51 1 0 13 52 1 0 15 53 1 0 17 54 1 0 19 55 1 0 20 56 1 0 20 57 1 0 21 58 1 6 22 59 1 0 22 60 1 0 22 61 1 0 23 62 1 0 23 63 1 0 24 64 1 1 26 65 1 0 26 66 1 0 26 67 1 0 27 68 1 1 28 69 1 0 29 70 1 6 30 71 1 0 30 72 1 0 30 73 1 0 31 74 1 0 33 75 1 0 33 76 1 0 33 77 1 0 34 78 1 6 37 79 1 0 37 80 1 0 M END PDB for NP0007534 (EH21A3)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 -4.905 1.262 2.103 0.00 0.00 C+0 HETATM 2 O UNK 0 -3.864 0.343 2.009 0.00 0.00 O+0 HETATM 3 C UNK 0 -3.094 0.531 0.874 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.679 0.859 1.149 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.351 2.325 0.971 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.945 2.606 -0.425 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.304 3.718 -0.745 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.459 4.171 -2.191 0.00 0.00 C+0 HETATM 9 C UNK 0 0.507 4.520 0.150 0.00 0.00 C+0 HETATM 10 O UNK 0 0.118 5.776 0.172 0.00 0.00 O+0 HETATM 11 N UNK 0 1.605 4.086 0.938 0.00 0.00 N+0 HETATM 12 C UNK 0 2.507 2.983 0.892 0.00 0.00 C+0 HETATM 13 C UNK 0 3.847 3.454 1.020 0.00 0.00 C+0 HETATM 14 C UNK 0 4.949 2.655 1.017 0.00 0.00 C+0 HETATM 15 O UNK 0 6.243 3.137 1.143 0.00 0.00 O+0 HETATM 16 C UNK 0 4.697 1.319 0.879 0.00 0.00 C+0 HETATM 17 O UNK 0 5.822 0.460 0.872 0.00 0.00 O+0 HETATM 18 C UNK 0 3.390 0.783 0.748 0.00 0.00 C+0 HETATM 19 C UNK 0 2.299 1.625 0.756 0.00 0.00 C+0 HETATM 20 C UNK 0 3.453 -0.704 0.630 0.00 0.00 C+0 HETATM 21 C UNK 0 2.790 -1.347 -0.534 0.00 0.00 C+0 HETATM 22 C UNK 0 3.679 -1.487 -1.743 0.00 0.00 C+0 HETATM 23 C UNK 0 2.340 -2.726 -0.127 0.00 0.00 C+0 HETATM 24 C UNK 0 0.891 -2.732 0.308 0.00 0.00 C+0 HETATM 25 O UNK 0 0.820 -3.321 1.569 0.00 0.00 O+0 HETATM 26 C UNK 0 0.373 -2.442 2.537 0.00 0.00 C+0 HETATM 27 C UNK 0 0.047 -3.430 -0.703 0.00 0.00 C+0 HETATM 28 O UNK 0 0.787 -3.566 -1.875 0.00 0.00 O+0 HETATM 29 C UNK 0 -1.137 -2.510 -1.052 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.521 -2.919 -2.467 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.203 -2.827 -0.094 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.952 -1.936 0.515 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.500 -2.313 1.865 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.250 -0.646 -0.085 0.00 0.00 C+0 HETATM 35 O UNK 0 -2.695 -0.390 -1.347 0.00 0.00 O+0 HETATM 36 C UNK 0 -3.448 -0.177 -2.503 0.00 0.00 C+0 HETATM 37 N UNK 0 -2.858 0.081 -3.768 0.00 0.00 N+0 HETATM 38 O UNK 0 -4.686 -0.217 -2.407 0.00 0.00 O+0 HETATM 39 H UNK 0 -5.606 1.207 1.238 0.00 0.00 H+0 HETATM 40 H UNK 0 -4.432 2.277 2.042 0.00 0.00 H+0 HETATM 41 H UNK 0 -5.426 1.227 3.059 0.00 0.00 H+0 HETATM 42 H UNK 0 -3.546 1.409 0.327 0.00 0.00 H+0 HETATM 43 H UNK 0 -0.985 0.240 0.559 0.00 0.00 H+0 HETATM 44 H UNK 0 -1.483 0.633 2.233 0.00 0.00 H+0 HETATM 45 H UNK 0 -0.492 2.563 1.623 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.236 2.898 1.292 0.00 0.00 H+0 HETATM 47 H UNK 0 -1.192 1.861 -1.196 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.462 3.955 -2.580 0.00 0.00 H+0 HETATM 49 H UNK 0 0.330 3.635 -2.750 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.289 5.243 -2.298 0.00 0.00 H+0 HETATM 51 H UNK 0 1.757 4.837 1.742 0.00 0.00 H+0 HETATM 52 H UNK 0 4.058 4.538 1.147 0.00 0.00 H+0 HETATM 53 H UNK 0 6.487 4.092 1.246 0.00 0.00 H+0 HETATM 54 H UNK 0 6.744 0.798 0.960 0.00 0.00 H+0 HETATM 55 H UNK 0 1.238 1.198 0.672 0.00 0.00 H+0 HETATM 56 H UNK 0 4.527 -1.066 0.532 0.00 0.00 H+0 HETATM 57 H UNK 0 3.174 -1.247 1.585 0.00 0.00 H+0 HETATM 58 H UNK 0 1.894 -0.759 -0.870 0.00 0.00 H+0 HETATM 59 H UNK 0 4.167 -2.496 -1.743 0.00 0.00 H+0 HETATM 60 H UNK 0 3.129 -1.409 -2.696 0.00 0.00 H+0 HETATM 61 H UNK 0 4.491 -0.749 -1.773 0.00 0.00 H+0 HETATM 62 H UNK 0 2.464 -3.450 -0.942 0.00 0.00 H+0 HETATM 63 H UNK 0 3.000 -3.080 0.704 0.00 0.00 H+0 HETATM 64 H UNK 0 0.567 -1.680 0.412 0.00 0.00 H+0 HETATM 65 H UNK 0 1.063 -1.596 2.595 0.00 0.00 H+0 HETATM 66 H UNK 0 0.362 -2.951 3.529 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.652 -2.154 2.262 0.00 0.00 H+0 HETATM 68 H UNK 0 -0.328 -4.399 -0.317 0.00 0.00 H+0 HETATM 69 H UNK 0 0.949 -4.493 -2.122 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.717 -1.500 -1.002 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.144 -2.192 -3.202 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.142 -3.918 -2.748 0.00 0.00 H+0 HETATM 73 H UNK 0 -2.625 -2.975 -2.542 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.348 -3.917 0.095 0.00 0.00 H+0 HETATM 75 H UNK 0 -3.377 -3.399 2.039 0.00 0.00 H+0 HETATM 76 H UNK 0 -4.597 -2.132 1.898 0.00 0.00 H+0 HETATM 77 H UNK 0 -2.981 -1.786 2.680 0.00 0.00 H+0 HETATM 78 H UNK 0 -4.382 -0.656 -0.286 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.549 1.062 -3.956 0.00 0.00 H+0 HETATM 80 H UNK 0 -2.730 -0.672 -4.494 0.00 0.00 H+0 CONECT 1 2 39 40 41 CONECT 2 1 3 CONECT 3 2 4 34 42 CONECT 4 3 5 43 44 CONECT 5 4 6 45 46 CONECT 6 5 7 47 CONECT 7 6 8 9 CONECT 8 7 48 49 50 CONECT 9 7 10 11 CONECT 10 9 CONECT 11 9 12 51 CONECT 12 11 13 19 CONECT 13 12 14 52 CONECT 14 13 15 16 CONECT 15 14 53 CONECT 16 14 17 18 CONECT 17 16 54 CONECT 18 16 19 20 CONECT 19 18 12 55 CONECT 20 18 21 56 57 CONECT 21 20 22 23 58 CONECT 22 21 59 60 61 CONECT 23 21 24 62 63 CONECT 24 23 25 27 64 CONECT 25 24 26 CONECT 26 25 65 66 67 CONECT 27 24 28 29 68 CONECT 28 27 69 CONECT 29 27 30 31 70 CONECT 30 29 71 72 73 CONECT 31 29 32 74 CONECT 32 31 33 34 CONECT 33 32 75 76 77 CONECT 34 32 35 3 78 CONECT 35 34 36 CONECT 36 35 37 38 CONECT 37 36 79 80 CONECT 38 36 CONECT 39 1 CONECT 40 1 CONECT 41 1 CONECT 42 3 CONECT 43 4 CONECT 44 4 CONECT 45 5 CONECT 46 5 CONECT 47 6 CONECT 48 8 CONECT 49 8 CONECT 50 8 CONECT 51 11 CONECT 52 13 CONECT 53 15 CONECT 54 17 CONECT 55 19 CONECT 56 20 CONECT 57 20 CONECT 58 21 CONECT 59 22 CONECT 60 22 CONECT 61 22 CONECT 62 23 CONECT 63 23 CONECT 64 24 CONECT 65 26 CONECT 66 26 CONECT 67 26 CONECT 68 27 CONECT 69 28 CONECT 70 29 CONECT 71 30 CONECT 72 30 CONECT 73 30 CONECT 74 31 CONECT 75 33 CONECT 76 33 CONECT 77 33 CONECT 78 34 CONECT 79 37 CONECT 80 37 MASTER 0 0 0 0 0 0 0 0 80 0 162 0 END SMILES for NP0007534 (EH21A3)[H]OC1=C(O[H])C2=C([H])C(N([H])C(=O)\C(=C([H])/C([H])([H])C([H])([H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(OC(=O)N([H])[H])\C(=C([H])/[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])[H])C([H])([H])[H])=C1[H] INCHI for NP0007534 (EH21A3)InChI=1S/C28H42N2O8/c1-15-10-19-13-20(14-21(31)25(19)33)30-27(34)16(2)8-7-9-22(36-5)26(38-28(29)35)18(4)12-17(3)24(32)23(11-15)37-6/h8,12-15,17,22-24,26,31-33H,7,9-11H2,1-6H3,(H2,29,35)(H,30,34)/b16-8-,18-12-/t15-,17+,22+,23+,24-,26+/m1/s1 3D Structure for NP0007534 (EH21A3) | 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Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C28H42N2O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 534.6500 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 534.29412 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (4Z,8S,9S,10Z,12S,13R,14S,16R)-13,19,20-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl carbamate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (4Z,8S,9S,10Z,12S,13R,14S,16R)-13,19,20-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl carbamate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CO[C@H]1CC\C=C(C)/C(=O)NC2=CC(O)=C(O)C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)\C=C(C)/[C@@H]1OC(N)=O)=C2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C28H42N2O8/c1-15-10-19-13-20(14-21(31)25(19)33)30-27(34)16(2)8-7-9-22(36-5)26(38-28(29)35)18(4)12-17(3)24(32)23(11-15)37-6/h8,12-15,17,22-24,26,31-33H,7,9-11H2,1-6H3,(H2,29,35)(H,30,34)/b16-8-,18-12-/t15-,17+,22+,23+,24-,26+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | LQCLDVBADKXMJS-MLTDQWCHSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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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