Showing NP-Card for EH21A2 (NP0007533)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 04:23:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:57:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0007533 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | EH21A2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | EH21A2 is found in Streptomyces sp. and Streptomyces sp. S6699. It was first documented in 2008 (PMID: 18243703). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0007533 (EH21A2)Mrv1652307012119523D 79 80 0 0 0 0 999 V2000 -3.6190 -3.1473 -0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7053 -2.1290 -0.4645 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6211 -1.3295 0.6525 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2080 -1.2232 1.1525 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4555 -2.5364 1.0224 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0170 -2.6147 -0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8479 -3.5589 -0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7231 -3.9312 -2.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8206 -4.2324 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6827 -5.5401 -0.0233 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8345 -3.6506 0.8237 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4806 -2.3805 0.8681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8936 -2.5570 0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8027 -1.5423 0.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1741 -1.7603 0.9764 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2605 -0.2874 0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8659 -0.0416 0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9847 -1.0942 0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6060 1.4348 0.9492 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9425 1.9514 -0.3351 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4874 1.2054 -1.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4726 1.6417 -0.2159 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6249 2.8169 -0.6401 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4431 3.6307 0.4648 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9322 4.9046 0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6971 2.3071 -1.1820 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9159 2.9481 -2.4022 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8393 2.7165 -0.2753 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1077 2.9159 -1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9035 2.0471 1.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7584 1.0752 1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4798 0.9290 2.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0502 0.0888 0.2110 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4846 -0.0143 0.1208 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1661 0.0137 -1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5812 -0.0846 -1.1715 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5063 0.1308 -2.1428 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3787 -3.8244 0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6674 -2.7985 -0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5761 -3.7471 -1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3381 -1.7085 1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2028 -0.9128 2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6950 -0.4673 0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3844 -2.6012 1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1724 -3.3445 1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3200 -1.8777 -1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1058 -4.9434 -2.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2702 -3.7453 -2.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4078 -3.2117 -2.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1826 -4.4218 1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3416 -3.5741 0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7160 -1.8668 1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9834 0.5526 0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8506 -0.9024 0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1298 1.8253 1.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5676 2.0331 0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1086 3.0149 -0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7316 1.1036 -2.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3666 1.7290 -1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8421 0.1896 -1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2169 1.4022 0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1991 0.7127 -0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1686 3.4039 -1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4093 5.3884 -0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0208 4.9677 0.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5235 5.4851 1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6047 1.2489 -1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8272 3.9175 -2.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5140 3.7838 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0816 2.4546 -2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9900 2.6111 -0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3317 3.9994 -1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2518 2.3149 1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9651 1.5418 3.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5036 -0.1108 2.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5190 1.3427 2.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6740 0.2053 -0.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9932 -0.9709 -1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1780 0.6990 -0.8834 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 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 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 23 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 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 33 3 1 0 0 0 0 18 12 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 3 41 1 1 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 6 46 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 11 50 1 0 0 0 0 13 51 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 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 0 0 0 0 22 62 1 0 0 0 0 23 63 1 6 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 67 1 6 0 0 0 27 68 1 0 0 0 0 28 69 1 1 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 30 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 33 77 1 6 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 M END 3D MOL for NP0007533 (EH21A2)RDKit 3D 79 80 0 0 0 0 0 0 0 0999 V2000 -3.6190 -3.1473 -0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7053 -2.1290 -0.4645 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6211 -1.3295 0.6525 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2080 -1.2232 1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4555 -2.5364 1.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0170 -2.6147 -0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8479 -3.5589 -0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7231 -3.9312 -2.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8206 -4.2324 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6827 -5.5401 -0.0233 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8345 -3.6506 0.8237 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4806 -2.3805 0.8681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8936 -2.5570 0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8027 -1.5423 0.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1741 -1.7603 0.9764 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2605 -0.2874 0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8659 -0.0416 0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9847 -1.0942 0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6060 1.4348 0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9425 1.9514 -0.3351 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4874 1.2054 -1.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4726 1.6417 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6249 2.8169 -0.6401 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4431 3.6307 0.4648 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9322 4.9046 0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6971 2.3071 -1.1820 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9159 2.9481 -2.4022 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8393 2.7165 -0.2753 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1077 2.9159 -1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9035 2.0471 1.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7584 1.0752 1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4798 0.9290 2.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0502 0.0888 0.2110 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4846 -0.0143 0.1208 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1661 0.0137 -1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5812 -0.0846 -1.1715 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5063 0.1308 -2.1428 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3787 -3.8244 0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6674 -2.7985 -0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5761 -3.7471 -1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3381 -1.7085 1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2028 -0.9128 2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6950 -0.4673 0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3844 -2.6012 1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1724 -3.3445 1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3200 -1.8777 -1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1058 -4.9434 -2.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2702 -3.7453 -2.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4078 -3.2117 -2.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1826 -4.4218 1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3416 -3.5741 0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7160 -1.8668 1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9834 0.5526 0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8506 -0.9024 0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1298 1.8253 1.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5676 2.0331 0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1086 3.0149 -0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7316 1.1036 -2.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3666 1.7290 -1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8421 0.1896 -1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2169 1.4022 0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1991 0.7127 -0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1686 3.4039 -1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4093 5.3884 -0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0208 4.9677 0.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5235 5.4851 1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6047 1.2489 -1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8272 3.9175 -2.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5140 3.7838 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0816 2.4546 -2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9900 2.6111 -0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3317 3.9994 -1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2518 2.3149 1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9651 1.5418 3.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5036 -0.1108 2.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5190 1.3427 2.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6740 0.2053 -0.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9932 -0.9709 -1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1780 0.6990 -0.8834 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 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 23 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 28 30 1 0 30 31 2 0 31 32 1 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 35 37 2 0 33 3 1 0 18 12 1 0 1 38 1 0 1 39 1 0 1 40 1 0 3 41 1 1 4 42 1 0 4 43 1 0 5 44 1 0 5 45 1 0 6 46 1 0 8 47 1 0 8 48 1 0 8 49 1 0 11 50 1 0 13 51 1 0 15 52 1 0 16 53 1 0 18 54 1 0 19 55 1 0 19 56 1 0 20 57 1 6 21 58 1 0 21 59 1 0 21 60 1 0 22 61 1 0 22 62 1 0 23 63 1 6 25 64 1 0 25 65 1 0 25 66 1 0 26 67 1 6 27 68 1 0 28 69 1 1 29 70 1 0 29 71 1 0 29 72 1 0 30 73 1 0 32 74 1 0 32 75 1 0 32 76 1 0 33 77 1 6 36 78 1 0 36 79 1 0 M END 3D SDF for NP0007533 (EH21A2)Mrv1652307012119523D 79 80 0 0 0 0 999 V2000 -3.6190 -3.1473 -0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7053 -2.1290 -0.4645 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6211 -1.3295 0.6525 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2080 -1.2232 1.1525 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4555 -2.5364 1.0224 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0170 -2.6147 -0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8479 -3.5589 -0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7231 -3.9312 -2.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8206 -4.2324 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6827 -5.5401 -0.0233 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8345 -3.6506 0.8237 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4806 -2.3805 0.8681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8936 -2.5570 0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8027 -1.5423 0.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1741 -1.7603 0.9764 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2605 -0.2874 0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8659 -0.0416 0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9847 -1.0942 0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6060 1.4348 0.9492 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9425 1.9514 -0.3351 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4874 1.2054 -1.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4726 1.6417 -0.2159 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6249 2.8169 -0.6401 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4431 3.6307 0.4648 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9322 4.9046 0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6971 2.3071 -1.1820 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9159 2.9481 -2.4022 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8393 2.7165 -0.2753 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1077 2.9159 -1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9035 2.0471 1.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7584 1.0752 1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4798 0.9290 2.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0502 0.0888 0.2110 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4846 -0.0143 0.1208 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1661 0.0137 -1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5812 -0.0846 -1.1715 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5063 0.1308 -2.1428 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3787 -3.8244 0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6674 -2.7985 -0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5761 -3.7471 -1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3381 -1.7085 1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2028 -0.9128 2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6950 -0.4673 0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3844 -2.6012 1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1724 -3.3445 1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3200 -1.8777 -1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1058 -4.9434 -2.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2702 -3.7453 -2.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4078 -3.2117 -2.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1826 -4.4218 1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3416 -3.5741 0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7160 -1.8668 1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9834 0.5526 0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8506 -0.9024 0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1298 1.8253 1.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5676 2.0331 0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1086 3.0149 -0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7316 1.1036 -2.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3666 1.7290 -1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8421 0.1896 -1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2169 1.4022 0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1991 0.7127 -0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1686 3.4039 -1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4093 5.3884 -0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0208 4.9677 0.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5235 5.4851 1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6047 1.2489 -1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8272 3.9175 -2.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5140 3.7838 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0816 2.4546 -2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9900 2.6111 -0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3317 3.9994 -1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2518 2.3149 1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9651 1.5418 3.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5036 -0.1108 2.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5190 1.3427 2.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6740 0.2053 -0.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9932 -0.9709 -1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1780 0.6990 -0.8834 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 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 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 23 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 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 33 3 1 0 0 0 0 18 12 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 3 41 1 1 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 6 46 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 11 50 1 0 0 0 0 13 51 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 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 0 0 0 0 22 62 1 0 0 0 0 23 63 1 6 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 67 1 6 0 0 0 27 68 1 0 0 0 0 28 69 1 1 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 30 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 33 77 1 6 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 M END > <DATABASE_ID> NP0007533 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([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/C28H42N2O7/c1-16-10-20-13-21(15-22(31)14-20)30-27(33)17(2)8-7-9-23(35-5)26(37-28(29)34)19(4)12-18(3)25(32)24(11-16)36-6/h8,12-16,18,23-26,31-32H,7,9-11H2,1-6H3,(H2,29,34)(H,30,33)/b17-8-,19-12-/t16-,18+,23+,24+,25-,26+/m1/s1 > <INCHI_KEY> HUXWGTSMSXMDBH-HGHDXDANSA-N > <FORMULA> C28H42N2O7 > <MOLECULAR_WEIGHT> 518.651 > <EXACT_MASS> 518.2992017 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 79 > <JCHEM_AVERAGE_POLARIZABILITY> 56.909817415010686 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (4Z,8S,9S,10Z,12S,13R,14S,16R)-13,20-dihydroxy-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> 3.32 > <JCHEM_LOGP> 4.101179103000001 > <ALOGPS_LOGS> -5.09 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.82595182158278 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.318109577584407 > <JCHEM_PKA_STRONGEST_BASIC> -0.8947836628343023 > <JCHEM_POLAR_SURFACE_AREA> 140.34 > <JCHEM_REFRACTIVITY> 144.48659999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.25e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (4Z,8S,9S,10Z,12S,13R,14S,16R)-13,20-dihydroxy-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 NP0007533 (EH21A2)RDKit 3D 79 80 0 0 0 0 0 0 0 0999 V2000 -3.6190 -3.1473 -0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7053 -2.1290 -0.4645 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6211 -1.3295 0.6525 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2080 -1.2232 1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4555 -2.5364 1.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0170 -2.6147 -0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8479 -3.5589 -0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7231 -3.9312 -2.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8206 -4.2324 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6827 -5.5401 -0.0233 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8345 -3.6506 0.8237 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4806 -2.3805 0.8681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8936 -2.5570 0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8027 -1.5423 0.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1741 -1.7603 0.9764 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2605 -0.2874 0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8659 -0.0416 0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9847 -1.0942 0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6060 1.4348 0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9425 1.9514 -0.3351 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4874 1.2054 -1.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4726 1.6417 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6249 2.8169 -0.6401 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4431 3.6307 0.4648 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9322 4.9046 0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6971 2.3071 -1.1820 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9159 2.9481 -2.4022 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8393 2.7165 -0.2753 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1077 2.9159 -1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9035 2.0471 1.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7584 1.0752 1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4798 0.9290 2.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0502 0.0888 0.2110 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4846 -0.0143 0.1208 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1661 0.0137 -1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5812 -0.0846 -1.1715 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5063 0.1308 -2.1428 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3787 -3.8244 0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6674 -2.7985 -0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5761 -3.7471 -1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3381 -1.7085 1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2028 -0.9128 2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6950 -0.4673 0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3844 -2.6012 1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1724 -3.3445 1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3200 -1.8777 -1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1058 -4.9434 -2.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2702 -3.7453 -2.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4078 -3.2117 -2.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1826 -4.4218 1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3416 -3.5741 0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7160 -1.8668 1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9834 0.5526 0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8506 -0.9024 0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1298 1.8253 1.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5676 2.0331 0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1086 3.0149 -0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7316 1.1036 -2.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3666 1.7290 -1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8421 0.1896 -1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2169 1.4022 0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1991 0.7127 -0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1686 3.4039 -1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4093 5.3884 -0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0208 4.9677 0.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5235 5.4851 1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6047 1.2489 -1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8272 3.9175 -2.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5140 3.7838 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0816 2.4546 -2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9900 2.6111 -0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3317 3.9994 -1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2518 2.3149 1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9651 1.5418 3.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5036 -0.1108 2.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5190 1.3427 2.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6740 0.2053 -0.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9932 -0.9709 -1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1780 0.6990 -0.8834 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 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 23 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 28 30 1 0 30 31 2 0 31 32 1 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 35 37 2 0 33 3 1 0 18 12 1 0 1 38 1 0 1 39 1 0 1 40 1 0 3 41 1 1 4 42 1 0 4 43 1 0 5 44 1 0 5 45 1 0 6 46 1 0 8 47 1 0 8 48 1 0 8 49 1 0 11 50 1 0 13 51 1 0 15 52 1 0 16 53 1 0 18 54 1 0 19 55 1 0 19 56 1 0 20 57 1 6 21 58 1 0 21 59 1 0 21 60 1 0 22 61 1 0 22 62 1 0 23 63 1 6 25 64 1 0 25 65 1 0 25 66 1 0 26 67 1 6 27 68 1 0 28 69 1 1 29 70 1 0 29 71 1 0 29 72 1 0 30 73 1 0 32 74 1 0 32 75 1 0 32 76 1 0 33 77 1 6 36 78 1 0 36 79 1 0 M END PDB for NP0007533 (EH21A2)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 -3.619 -3.147 -0.366 0.00 0.00 C+0 HETATM 2 O UNK 0 -2.705 -2.129 -0.465 0.00 0.00 O+0 HETATM 3 C UNK 0 -2.621 -1.329 0.653 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.208 -1.223 1.153 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.456 -2.536 1.022 0.00 0.00 C+0 HETATM 6 C UNK 0 0.017 -2.615 -0.402 0.00 0.00 C+0 HETATM 7 C UNK 0 0.848 -3.559 -0.814 0.00 0.00 C+0 HETATM 8 C UNK 0 0.723 -3.931 -2.284 0.00 0.00 C+0 HETATM 9 C UNK 0 1.821 -4.232 0.023 0.00 0.00 C+0 HETATM 10 O UNK 0 1.683 -5.540 -0.023 0.00 0.00 O+0 HETATM 11 N UNK 0 2.834 -3.651 0.824 0.00 0.00 N+0 HETATM 12 C UNK 0 3.481 -2.381 0.868 0.00 0.00 C+0 HETATM 13 C UNK 0 4.894 -2.557 0.902 0.00 0.00 C+0 HETATM 14 C UNK 0 5.803 -1.542 0.945 0.00 0.00 C+0 HETATM 15 O UNK 0 7.174 -1.760 0.976 0.00 0.00 O+0 HETATM 16 C UNK 0 5.261 -0.287 0.956 0.00 0.00 C+0 HETATM 17 C UNK 0 3.866 -0.042 0.925 0.00 0.00 C+0 HETATM 18 C UNK 0 2.985 -1.094 0.882 0.00 0.00 C+0 HETATM 19 C UNK 0 3.606 1.435 0.949 0.00 0.00 C+0 HETATM 20 C UNK 0 2.942 1.951 -0.335 0.00 0.00 C+0 HETATM 21 C UNK 0 3.487 1.205 -1.533 0.00 0.00 C+0 HETATM 22 C UNK 0 1.473 1.642 -0.216 0.00 0.00 C+0 HETATM 23 C UNK 0 0.625 2.817 -0.640 0.00 0.00 C+0 HETATM 24 O UNK 0 0.443 3.631 0.465 0.00 0.00 O+0 HETATM 25 C UNK 0 0.932 4.905 0.349 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.697 2.307 -1.182 0.00 0.00 C+0 HETATM 27 O UNK 0 -0.916 2.948 -2.402 0.00 0.00 O+0 HETATM 28 C UNK 0 -1.839 2.716 -0.275 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.108 2.916 -1.021 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.904 2.047 1.013 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.758 1.075 1.232 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.480 0.929 2.554 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.050 0.089 0.211 0.00 0.00 C+0 HETATM 34 O UNK 0 -4.485 -0.014 0.121 0.00 0.00 O+0 HETATM 35 C UNK 0 -5.166 0.014 -1.083 0.00 0.00 C+0 HETATM 36 N UNK 0 -6.581 -0.085 -1.172 0.00 0.00 N+0 HETATM 37 O UNK 0 -4.506 0.131 -2.143 0.00 0.00 O+0 HETATM 38 H UNK 0 -3.379 -3.824 0.473 0.00 0.00 H+0 HETATM 39 H UNK 0 -4.667 -2.799 -0.274 0.00 0.00 H+0 HETATM 40 H UNK 0 -3.576 -3.747 -1.304 0.00 0.00 H+0 HETATM 41 H UNK 0 -3.338 -1.708 1.418 0.00 0.00 H+0 HETATM 42 H UNK 0 -1.203 -0.913 2.226 0.00 0.00 H+0 HETATM 43 H UNK 0 -0.695 -0.467 0.500 0.00 0.00 H+0 HETATM 44 H UNK 0 0.384 -2.601 1.739 0.00 0.00 H+0 HETATM 45 H UNK 0 -1.172 -3.345 1.267 0.00 0.00 H+0 HETATM 46 H UNK 0 -0.320 -1.878 -1.153 0.00 0.00 H+0 HETATM 47 H UNK 0 1.106 -4.943 -2.449 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.270 -3.745 -2.683 0.00 0.00 H+0 HETATM 49 H UNK 0 1.408 -3.212 -2.806 0.00 0.00 H+0 HETATM 50 H UNK 0 3.183 -4.422 1.544 0.00 0.00 H+0 HETATM 51 H UNK 0 5.342 -3.574 0.908 0.00 0.00 H+0 HETATM 52 H UNK 0 7.716 -1.867 1.805 0.00 0.00 H+0 HETATM 53 H UNK 0 5.983 0.553 0.991 0.00 0.00 H+0 HETATM 54 H UNK 0 1.851 -0.902 0.881 0.00 0.00 H+0 HETATM 55 H UNK 0 3.130 1.825 1.868 0.00 0.00 H+0 HETATM 56 H UNK 0 4.568 2.033 0.943 0.00 0.00 H+0 HETATM 57 H UNK 0 3.109 3.015 -0.480 0.00 0.00 H+0 HETATM 58 H UNK 0 2.732 1.104 -2.347 0.00 0.00 H+0 HETATM 59 H UNK 0 4.367 1.729 -1.994 0.00 0.00 H+0 HETATM 60 H UNK 0 3.842 0.190 -1.290 0.00 0.00 H+0 HETATM 61 H UNK 0 1.217 1.402 0.860 0.00 0.00 H+0 HETATM 62 H UNK 0 1.199 0.713 -0.762 0.00 0.00 H+0 HETATM 63 H UNK 0 1.169 3.404 -1.402 0.00 0.00 H+0 HETATM 64 H UNK 0 0.409 5.388 -0.523 0.00 0.00 H+0 HETATM 65 H UNK 0 2.021 4.968 0.303 0.00 0.00 H+0 HETATM 66 H UNK 0 0.524 5.485 1.232 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.605 1.249 -1.378 0.00 0.00 H+0 HETATM 68 H UNK 0 -0.827 3.918 -2.362 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.514 3.784 -0.005 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.082 2.455 -2.053 0.00 0.00 H+0 HETATM 71 H UNK 0 -3.990 2.611 -0.433 0.00 0.00 H+0 HETATM 72 H UNK 0 -3.332 3.999 -1.274 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.252 2.315 1.870 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.965 1.542 3.320 0.00 0.00 H+0 HETATM 75 H UNK 0 -3.504 -0.111 2.893 0.00 0.00 H+0 HETATM 76 H UNK 0 -4.519 1.343 2.467 0.00 0.00 H+0 HETATM 77 H UNK 0 -2.674 0.205 -0.783 0.00 0.00 H+0 HETATM 78 H UNK 0 -6.993 -0.971 -1.536 0.00 0.00 H+0 HETATM 79 H UNK 0 -7.178 0.699 -0.883 0.00 0.00 H+0 CONECT 1 2 38 39 40 CONECT 2 1 3 CONECT 3 2 4 33 41 CONECT 4 3 5 42 43 CONECT 5 4 6 44 45 CONECT 6 5 7 46 CONECT 7 6 8 9 CONECT 8 7 47 48 49 CONECT 9 7 10 11 CONECT 10 9 CONECT 11 9 12 50 CONECT 12 11 13 18 CONECT 13 12 14 51 CONECT 14 13 15 16 CONECT 15 14 52 CONECT 16 14 17 53 CONECT 17 16 18 19 CONECT 18 17 12 54 CONECT 19 17 20 55 56 CONECT 20 19 21 22 57 CONECT 21 20 58 59 60 CONECT 22 20 23 61 62 CONECT 23 22 24 26 63 CONECT 24 23 25 CONECT 25 24 64 65 66 CONECT 26 23 27 28 67 CONECT 27 26 68 CONECT 28 26 29 30 69 CONECT 29 28 70 71 72 CONECT 30 28 31 73 CONECT 31 30 32 33 CONECT 32 31 74 75 76 CONECT 33 31 34 3 77 CONECT 34 33 35 CONECT 35 34 36 37 CONECT 36 35 78 79 CONECT 37 35 CONECT 38 1 CONECT 39 1 CONECT 40 1 CONECT 41 3 CONECT 42 4 CONECT 43 4 CONECT 44 5 CONECT 45 5 CONECT 46 6 CONECT 47 8 CONECT 48 8 CONECT 49 8 CONECT 50 11 CONECT 51 13 CONECT 52 15 CONECT 53 16 CONECT 54 18 CONECT 55 19 CONECT 56 19 CONECT 57 20 CONECT 58 21 CONECT 59 21 CONECT 60 21 CONECT 61 22 CONECT 62 22 CONECT 63 23 CONECT 64 25 CONECT 65 25 CONECT 66 25 CONECT 67 26 CONECT 68 27 CONECT 69 28 CONECT 70 29 CONECT 71 29 CONECT 72 29 CONECT 73 30 CONECT 74 32 CONECT 75 32 CONECT 76 32 CONECT 77 33 CONECT 78 36 CONECT 79 36 MASTER 0 0 0 0 0 0 0 0 79 0 160 0 END SMILES for NP0007533 (EH21A2)[H]OC1=C([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 NP0007533 (EH21A2)InChI=1S/C28H42N2O7/c1-16-10-20-13-21(15-22(31)14-20)30-27(33)17(2)8-7-9-23(35-5)26(37-28(29)34)19(4)12-18(3)25(32)24(11-16)36-6/h8,12-16,18,23-26,31-32H,7,9-11H2,1-6H3,(H2,29,34)(H,30,33)/b17-8-,19-12-/t16-,18+,23+,24+,25-,26+/m1/s1 3D Structure for NP0007533 (EH21A2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C28H42N2O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 518.6510 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 518.29920 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (4Z,8S,9S,10Z,12S,13R,14S,16R)-13,20-dihydroxy-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)-13,20-dihydroxy-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)=CC(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/C28H42N2O7/c1-16-10-20-13-21(15-22(31)14-20)30-27(33)17(2)8-7-9-23(35-5)26(37-28(29)34)19(4)12-18(3)25(32)24(11-16)36-6/h8,12-16,18,23-26,31-32H,7,9-11H2,1-6H3,(H2,29,34)(H,30,33)/b17-8-,19-12-/t16-,18+,23+,24+,25-,26+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | HUXWGTSMSXMDBH-HGHDXDANSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|