Showing NP-Card for A-500359 D (NP0004608)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 02:03:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:49:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0004608 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | A-500359 D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | A-500359 D is found in Streptomyces and Streptomyces griseus. Based on a literature review very few articles have been published on (2S,4R)-4-hydroxy-N-[(2R,6S)-7-hydroxy-2-methyl-3,4,5,6-tetrahydro-2H-azepin-6-yl]-2-[(R)-[(2S,3S,4R,5R)-4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-3-methoxyoxolan-2-yl](C-hydroxycarbonimidoyl)methoxy]-3,4-dihydro-2H-pyran-6-carboximidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0004608 (A-500359 D)Mrv1652306242118083D 73 76 0 0 0 0 999 V2000 -0.8986 0.0767 -1.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8060 -0.7646 -1.3612 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7841 -0.1019 -0.6388 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8599 -0.4958 0.7857 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6031 0.7416 1.6442 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3356 1.1871 1.3445 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4923 1.2870 2.4221 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0248 2.6818 2.7053 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3852 2.9603 2.3222 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1405 3.2720 3.4831 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1085 1.9078 1.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7107 0.6576 1.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4639 -0.3921 0.9026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0121 -1.5669 0.9354 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6505 -0.1747 0.1931 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3700 -1.2398 -0.4953 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5264 -0.9521 -1.9568 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8142 -0.1874 -2.1770 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9226 -1.0771 -2.6288 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6670 -1.7426 -1.5376 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8323 -0.8043 -1.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8940 -1.9899 -0.3693 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6735 -1.4886 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7067 -1.1902 1.3564 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5416 0.3594 2.2918 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6450 1.7556 1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0180 1.4886 1.4907 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3475 2.8503 0.7131 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1067 -1.0054 1.0318 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7224 -1.3191 -0.1738 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1451 -1.0882 -0.0139 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8934 -0.6374 -1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2558 -0.4219 -0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8618 -0.6569 0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1018 -0.4650 0.5310 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0891 -1.1022 1.3487 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7798 -1.3052 1.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0462 -1.7269 2.1052 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1671 -0.3409 -1.1837 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1864 -0.8074 -2.4745 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1234 -0.4236 -2.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4694 0.8352 -2.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3874 0.6585 -1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5646 0.9776 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0632 -1.2181 1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7967 0.5125 2.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0921 0.9603 3.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1772 2.9691 3.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6871 3.3753 2.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4789 3.9088 1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5390 3.9047 3.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0278 2.2066 1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0556 0.7778 0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7547 -2.1626 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6370 -0.4241 -2.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5562 -1.9377 -2.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5951 0.5322 -3.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0636 0.3337 -1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6409 -0.4331 -3.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5906 -1.8379 -3.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2081 -2.6729 -1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3484 0.1701 -0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4167 -0.6374 -2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4252 -1.2248 -0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3307 -2.7127 0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7879 1.7048 0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2832 1.0400 2.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6028 -2.3736 -0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4501 -0.4455 -2.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8771 -0.0658 -1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4662 -1.3083 2.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7435 0.6053 -1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3458 -1.7756 -2.5341 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 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 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 2 0 0 0 0 12 25 1 0 0 0 0 5 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 4 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 30 39 1 0 0 0 0 39 40 1 0 0 0 0 39 3 1 0 0 0 0 25 7 1 0 0 0 0 37 31 1 0 0 0 0 23 16 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 3 44 1 1 0 0 0 4 45 1 6 0 0 0 5 46 1 1 0 0 0 7 47 1 1 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 9 50 1 6 0 0 0 10 51 1 0 0 0 0 11 52 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 6 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 20 61 1 6 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 22 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 30 68 1 6 0 0 0 32 69 1 0 0 0 0 33 70 1 0 0 0 0 36 71 1 0 0 0 0 39 72 1 6 0 0 0 40 73 1 0 0 0 0 M END 3D MOL for NP0004608 (A-500359 D)RDKit 3D 73 76 0 0 0 0 0 0 0 0999 V2000 -0.8986 0.0767 -1.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8060 -0.7646 -1.3612 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7841 -0.1019 -0.6388 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8599 -0.4958 0.7857 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6031 0.7416 1.6442 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3356 1.1871 1.3445 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4923 1.2870 2.4221 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0248 2.6818 2.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3852 2.9603 2.3222 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1405 3.2720 3.4831 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1085 1.9078 1.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7107 0.6576 1.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4639 -0.3921 0.9026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0121 -1.5669 0.9354 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6505 -0.1747 0.1931 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3700 -1.2398 -0.4953 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5264 -0.9521 -1.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8142 -0.1874 -2.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9226 -1.0771 -2.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6670 -1.7426 -1.5376 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8323 -0.8043 -1.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8940 -1.9899 -0.3693 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6735 -1.4886 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7067 -1.1902 1.3564 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5416 0.3594 2.2918 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6450 1.7556 1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0180 1.4886 1.4907 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3475 2.8503 0.7131 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1067 -1.0054 1.0318 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7224 -1.3191 -0.1738 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1451 -1.0882 -0.0139 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8934 -0.6374 -1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2558 -0.4219 -0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8618 -0.6569 0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1018 -0.4650 0.5310 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0891 -1.1022 1.3487 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7798 -1.3052 1.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0462 -1.7269 2.1052 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1671 -0.3409 -1.1837 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1864 -0.8074 -2.4745 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1234 -0.4236 -2.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4694 0.8352 -2.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3874 0.6585 -1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5646 0.9776 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0632 -1.2181 1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7967 0.5125 2.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0921 0.9603 3.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1772 2.9691 3.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6871 3.3753 2.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4789 3.9088 1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5390 3.9047 3.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0278 2.2066 1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0556 0.7778 0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7547 -2.1626 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6370 -0.4241 -2.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5562 -1.9377 -2.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5951 0.5322 -3.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0636 0.3337 -1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6409 -0.4331 -3.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5906 -1.8379 -3.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2081 -2.6729 -1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3484 0.1701 -0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4167 -0.6374 -2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4252 -1.2248 -0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3307 -2.7127 0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7879 1.7048 0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2832 1.0400 2.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6028 -2.3736 -0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4501 -0.4455 -2.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8771 -0.0658 -1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4662 -1.3083 2.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7435 0.6053 -1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3458 -1.7756 -2.5341 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 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 2 0 12 25 1 0 5 26 1 0 26 27 1 0 26 28 2 0 4 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 34 36 1 0 36 37 1 0 37 38 2 0 30 39 1 0 39 40 1 0 39 3 1 0 25 7 1 0 37 31 1 0 23 16 1 0 1 41 1 0 1 42 1 0 1 43 1 0 3 44 1 1 4 45 1 6 5 46 1 1 7 47 1 1 8 48 1 0 8 49 1 0 9 50 1 6 10 51 1 0 11 52 1 0 15 53 1 0 16 54 1 6 17 55 1 0 17 56 1 0 18 57 1 0 18 58 1 0 19 59 1 0 19 60 1 0 20 61 1 6 21 62 1 0 21 63 1 0 21 64 1 0 22 65 1 0 27 66 1 0 27 67 1 0 30 68 1 6 32 69 1 0 33 70 1 0 36 71 1 0 39 72 1 6 40 73 1 0 M END 3D SDF for NP0004608 (A-500359 D)Mrv1652306242118083D 73 76 0 0 0 0 999 V2000 -0.8986 0.0767 -1.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8060 -0.7646 -1.3612 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7841 -0.1019 -0.6388 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8599 -0.4958 0.7857 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6031 0.7416 1.6442 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3356 1.1871 1.3445 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4923 1.2870 2.4221 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0248 2.6818 2.7053 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3852 2.9603 2.3222 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1405 3.2720 3.4831 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1085 1.9078 1.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7107 0.6576 1.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4639 -0.3921 0.9026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0121 -1.5669 0.9354 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6505 -0.1747 0.1931 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3700 -1.2398 -0.4953 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5264 -0.9521 -1.9568 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8142 -0.1874 -2.1770 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9226 -1.0771 -2.6288 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6670 -1.7426 -1.5376 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8323 -0.8043 -1.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8940 -1.9899 -0.3693 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6735 -1.4886 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7067 -1.1902 1.3564 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5416 0.3594 2.2918 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6450 1.7556 1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0180 1.4886 1.4907 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3475 2.8503 0.7131 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1067 -1.0054 1.0318 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7224 -1.3191 -0.1738 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1451 -1.0882 -0.0139 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8934 -0.6374 -1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2558 -0.4219 -0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8618 -0.6569 0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1018 -0.4650 0.5310 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0891 -1.1022 1.3487 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7798 -1.3052 1.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0462 -1.7269 2.1052 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1671 -0.3409 -1.1837 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1864 -0.8074 -2.4745 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1234 -0.4236 -2.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4694 0.8352 -2.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3874 0.6585 -1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5646 0.9776 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0632 -1.2181 1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7967 0.5125 2.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0921 0.9603 3.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1772 2.9691 3.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6871 3.3753 2.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4789 3.9088 1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5390 3.9047 3.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0278 2.2066 1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0556 0.7778 0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7547 -2.1626 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6370 -0.4241 -2.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5562 -1.9377 -2.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5951 0.5322 -3.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0636 0.3337 -1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6409 -0.4331 -3.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5906 -1.8379 -3.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2081 -2.6729 -1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3484 0.1701 -0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4167 -0.6374 -2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4252 -1.2248 -0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3307 -2.7127 0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7879 1.7048 0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2832 1.0400 2.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6028 -2.3736 -0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4501 -0.4455 -2.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8771 -0.0658 -1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4662 -1.3083 2.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7435 0.6053 -1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3458 -1.7756 -2.5341 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 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 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 2 0 0 0 0 12 25 1 0 0 0 0 5 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 4 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 30 39 1 0 0 0 0 39 40 1 0 0 0 0 39 3 1 0 0 0 0 25 7 1 0 0 0 0 37 31 1 0 0 0 0 23 16 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 3 44 1 1 0 0 0 4 45 1 6 0 0 0 5 46 1 1 0 0 0 7 47 1 1 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 9 50 1 6 0 0 0 10 51 1 0 0 0 0 11 52 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 6 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 20 61 1 6 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 22 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 30 68 1 6 0 0 0 32 69 1 0 0 0 0 33 70 1 0 0 0 0 36 71 1 0 0 0 0 39 72 1 6 0 0 0 40 73 1 0 0 0 0 M END > <DATABASE_ID> NP0004608 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])[C@@]([H])(O[C@]([H])([C@@]([H])(O[C@@]2([H])OC(=C([H])[C@]([H])(O[H])C2([H])[H])C(=O)N([H])[C@]2([H])C(=O)N([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C(=O)N([H])[H])[C@@]1([H])OC([H])([H])[H])N1C([H])=C([H])C(=O)N([H])C1=O > <INCHI_IDENTIFIER> InChI=1S/C24H33N5O11/c1-10-4-3-5-12(21(34)26-10)27-22(35)13-8-11(30)9-15(38-13)39-19(20(25)33)18-17(37-2)16(32)23(40-18)29-7-6-14(31)28-24(29)36/h6-8,10-12,15-19,23,30,32H,3-5,9H2,1-2H3,(H2,25,33)(H,26,34)(H,27,35)(H,28,31,36)/t10-,11+,12+,15-,16-,17+,18+,19-,23-/m1/s1 > <INCHI_KEY> KMZLQNUZDFXWBQ-FMNIZJBPSA-N > <FORMULA> C24H33N5O11 > <MOLECULAR_WEIGHT> 567.552 > <EXACT_MASS> 567.217656903 > <JCHEM_ACCEPTOR_COUNT> 11 > <JCHEM_ATOM_COUNT> 73 > <JCHEM_AVERAGE_POLARIZABILITY> 55.55215242637071 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,4R)-2-[(R)-carbamoyl[(2S,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]-4-hydroxy-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide > <ALOGPS_LOGP> -1.01 > <JCHEM_LOGP> -2.9097652823333338 > <ALOGPS_LOGS> -1.98 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.8870875471041 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.69843050262946 > <JCHEM_PKA_STRONGEST_BASIC> -1.0957564196402978 > <JCHEM_POLAR_SURFACE_AREA> 228.07999999999996 > <JCHEM_REFRACTIVITY> 131.92839999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.98e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> (4R,6S)-6-[(R)-carbamoyl[(2S,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]-4-hydroxy-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-5,6-dihydro-4H-pyran-2-carboxamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0004608 (A-500359 D)RDKit 3D 73 76 0 0 0 0 0 0 0 0999 V2000 -0.8986 0.0767 -1.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8060 -0.7646 -1.3612 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7841 -0.1019 -0.6388 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8599 -0.4958 0.7857 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6031 0.7416 1.6442 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3356 1.1871 1.3445 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4923 1.2870 2.4221 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0248 2.6818 2.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3852 2.9603 2.3222 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1405 3.2720 3.4831 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1085 1.9078 1.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7107 0.6576 1.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4639 -0.3921 0.9026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0121 -1.5669 0.9354 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6505 -0.1747 0.1931 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3700 -1.2398 -0.4953 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5264 -0.9521 -1.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8142 -0.1874 -2.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9226 -1.0771 -2.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6670 -1.7426 -1.5376 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8323 -0.8043 -1.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8940 -1.9899 -0.3693 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6735 -1.4886 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7067 -1.1902 1.3564 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5416 0.3594 2.2918 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6450 1.7556 1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0180 1.4886 1.4907 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3475 2.8503 0.7131 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1067 -1.0054 1.0318 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7224 -1.3191 -0.1738 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1451 -1.0882 -0.0139 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8934 -0.6374 -1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2558 -0.4219 -0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8618 -0.6569 0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1018 -0.4650 0.5310 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0891 -1.1022 1.3487 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7798 -1.3052 1.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0462 -1.7269 2.1052 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1671 -0.3409 -1.1837 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1864 -0.8074 -2.4745 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1234 -0.4236 -2.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4694 0.8352 -2.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3874 0.6585 -1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5646 0.9776 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0632 -1.2181 1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7967 0.5125 2.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0921 0.9603 3.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1772 2.9691 3.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6871 3.3753 2.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4789 3.9088 1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5390 3.9047 3.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0278 2.2066 1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0556 0.7778 0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7547 -2.1626 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6370 -0.4241 -2.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5562 -1.9377 -2.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5951 0.5322 -3.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0636 0.3337 -1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6409 -0.4331 -3.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5906 -1.8379 -3.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2081 -2.6729 -1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3484 0.1701 -0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4167 -0.6374 -2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4252 -1.2248 -0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3307 -2.7127 0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7879 1.7048 0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2832 1.0400 2.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6028 -2.3736 -0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4501 -0.4455 -2.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8771 -0.0658 -1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4662 -1.3083 2.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7435 0.6053 -1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3458 -1.7756 -2.5341 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 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 2 0 12 25 1 0 5 26 1 0 26 27 1 0 26 28 2 0 4 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 34 36 1 0 36 37 1 0 37 38 2 0 30 39 1 0 39 40 1 0 39 3 1 0 25 7 1 0 37 31 1 0 23 16 1 0 1 41 1 0 1 42 1 0 1 43 1 0 3 44 1 1 4 45 1 6 5 46 1 1 7 47 1 1 8 48 1 0 8 49 1 0 9 50 1 6 10 51 1 0 11 52 1 0 15 53 1 0 16 54 1 6 17 55 1 0 17 56 1 0 18 57 1 0 18 58 1 0 19 59 1 0 19 60 1 0 20 61 1 6 21 62 1 0 21 63 1 0 21 64 1 0 22 65 1 0 27 66 1 0 27 67 1 0 30 68 1 6 32 69 1 0 33 70 1 0 36 71 1 0 39 72 1 6 40 73 1 0 M END PDB for NP0004608 (A-500359 D)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 -0.899 0.077 -1.960 0.00 0.00 C+0 HETATM 2 O UNK 0 -1.806 -0.765 -1.361 0.00 0.00 O+0 HETATM 3 C UNK 0 -2.784 -0.102 -0.639 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.860 -0.496 0.786 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.603 0.742 1.644 0.00 0.00 C+0 HETATM 6 O UNK 0 -1.336 1.187 1.345 0.00 0.00 O+0 HETATM 7 C UNK 0 -0.492 1.287 2.422 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.025 2.682 2.705 0.00 0.00 C+0 HETATM 9 C UNK 0 1.385 2.960 2.322 0.00 0.00 C+0 HETATM 10 O UNK 0 2.140 3.272 3.483 0.00 0.00 O+0 HETATM 11 C UNK 0 2.108 1.908 1.631 0.00 0.00 C+0 HETATM 12 C UNK 0 1.711 0.658 1.612 0.00 0.00 C+0 HETATM 13 C UNK 0 2.464 -0.392 0.903 0.00 0.00 C+0 HETATM 14 O UNK 0 2.012 -1.567 0.935 0.00 0.00 O+0 HETATM 15 N UNK 0 3.651 -0.175 0.193 0.00 0.00 N+0 HETATM 16 C UNK 0 4.370 -1.240 -0.495 0.00 0.00 C+0 HETATM 17 C UNK 0 4.526 -0.952 -1.957 0.00 0.00 C+0 HETATM 18 C UNK 0 5.814 -0.187 -2.177 0.00 0.00 C+0 HETATM 19 C UNK 0 6.923 -1.077 -2.629 0.00 0.00 C+0 HETATM 20 C UNK 0 7.667 -1.743 -1.538 0.00 0.00 C+0 HETATM 21 C UNK 0 8.832 -0.804 -1.164 0.00 0.00 C+0 HETATM 22 N UNK 0 6.894 -1.990 -0.369 0.00 0.00 N+0 HETATM 23 C UNK 0 5.673 -1.489 0.123 0.00 0.00 C+0 HETATM 24 O UNK 0 5.707 -1.190 1.356 0.00 0.00 O+0 HETATM 25 O UNK 0 0.542 0.359 2.292 0.00 0.00 O+0 HETATM 26 C UNK 0 -3.645 1.756 1.252 0.00 0.00 C+0 HETATM 27 N UNK 0 -5.018 1.489 1.491 0.00 0.00 N+0 HETATM 28 O UNK 0 -3.348 2.850 0.713 0.00 0.00 O+0 HETATM 29 O UNK 0 -4.107 -1.005 1.032 0.00 0.00 O+0 HETATM 30 C UNK 0 -4.722 -1.319 -0.174 0.00 0.00 C+0 HETATM 31 N UNK 0 -6.145 -1.088 -0.014 0.00 0.00 N+0 HETATM 32 C UNK 0 -6.893 -0.637 -1.050 0.00 0.00 C+0 HETATM 33 C UNK 0 -8.256 -0.422 -0.866 0.00 0.00 C+0 HETATM 34 C UNK 0 -8.862 -0.657 0.347 0.00 0.00 C+0 HETATM 35 O UNK 0 -10.102 -0.465 0.531 0.00 0.00 O+0 HETATM 36 N UNK 0 -8.089 -1.102 1.349 0.00 0.00 N+0 HETATM 37 C UNK 0 -6.780 -1.305 1.158 0.00 0.00 C+0 HETATM 38 O UNK 0 -6.046 -1.727 2.105 0.00 0.00 O+0 HETATM 39 C UNK 0 -4.167 -0.341 -1.184 0.00 0.00 C+0 HETATM 40 O UNK 0 -4.186 -0.807 -2.474 0.00 0.00 O+0 HETATM 41 H UNK 0 -0.123 -0.424 -2.535 0.00 0.00 H+0 HETATM 42 H UNK 0 -1.469 0.835 -2.562 0.00 0.00 H+0 HETATM 43 H UNK 0 -0.387 0.659 -1.167 0.00 0.00 H+0 HETATM 44 H UNK 0 -2.565 0.978 -0.731 0.00 0.00 H+0 HETATM 45 H UNK 0 -2.063 -1.218 1.093 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.797 0.513 2.687 0.00 0.00 H+0 HETATM 47 H UNK 0 -1.092 0.960 3.320 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.177 2.969 3.765 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.687 3.375 2.114 0.00 0.00 H+0 HETATM 50 H UNK 0 1.479 3.909 1.707 0.00 0.00 H+0 HETATM 51 H UNK 0 1.539 3.905 3.983 0.00 0.00 H+0 HETATM 52 H UNK 0 3.028 2.207 1.111 0.00 0.00 H+0 HETATM 53 H UNK 0 4.056 0.778 0.141 0.00 0.00 H+0 HETATM 54 H UNK 0 3.755 -2.163 -0.336 0.00 0.00 H+0 HETATM 55 H UNK 0 3.637 -0.424 -2.312 0.00 0.00 H+0 HETATM 56 H UNK 0 4.556 -1.938 -2.483 0.00 0.00 H+0 HETATM 57 H UNK 0 5.595 0.532 -3.009 0.00 0.00 H+0 HETATM 58 H UNK 0 6.064 0.334 -1.254 0.00 0.00 H+0 HETATM 59 H UNK 0 7.641 -0.433 -3.210 0.00 0.00 H+0 HETATM 60 H UNK 0 6.591 -1.838 -3.371 0.00 0.00 H+0 HETATM 61 H UNK 0 8.208 -2.673 -1.892 0.00 0.00 H+0 HETATM 62 H UNK 0 8.348 0.170 -0.907 0.00 0.00 H+0 HETATM 63 H UNK 0 9.417 -0.637 -2.083 0.00 0.00 H+0 HETATM 64 H UNK 0 9.425 -1.225 -0.341 0.00 0.00 H+0 HETATM 65 H UNK 0 7.331 -2.713 0.287 0.00 0.00 H+0 HETATM 66 H UNK 0 -5.788 1.705 0.829 0.00 0.00 H+0 HETATM 67 H UNK 0 -5.283 1.040 2.398 0.00 0.00 H+0 HETATM 68 H UNK 0 -4.603 -2.374 -0.476 0.00 0.00 H+0 HETATM 69 H UNK 0 -6.450 -0.446 -2.007 0.00 0.00 H+0 HETATM 70 H UNK 0 -8.877 -0.066 -1.667 0.00 0.00 H+0 HETATM 71 H UNK 0 -8.466 -1.308 2.309 0.00 0.00 H+0 HETATM 72 H UNK 0 -4.744 0.605 -1.144 0.00 0.00 H+0 HETATM 73 H UNK 0 -4.346 -1.776 -2.534 0.00 0.00 H+0 CONECT 1 2 41 42 43 CONECT 2 1 3 CONECT 3 2 4 39 44 CONECT 4 3 5 29 45 CONECT 5 4 6 26 46 CONECT 6 5 7 CONECT 7 6 8 25 47 CONECT 8 7 9 48 49 CONECT 9 8 10 11 50 CONECT 10 9 51 CONECT 11 9 12 52 CONECT 12 11 13 25 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 53 CONECT 16 15 17 23 54 CONECT 17 16 18 55 56 CONECT 18 17 19 57 58 CONECT 19 18 20 59 60 CONECT 20 19 21 22 61 CONECT 21 20 62 63 64 CONECT 22 20 23 65 CONECT 23 22 24 16 CONECT 24 23 CONECT 25 12 7 CONECT 26 5 27 28 CONECT 27 26 66 67 CONECT 28 26 CONECT 29 4 30 CONECT 30 29 31 39 68 CONECT 31 30 32 37 CONECT 32 31 33 69 CONECT 33 32 34 70 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 71 CONECT 37 36 38 31 CONECT 38 37 CONECT 39 30 40 3 72 CONECT 40 39 73 CONECT 41 1 CONECT 42 1 CONECT 43 1 CONECT 44 3 CONECT 45 4 CONECT 46 5 CONECT 47 7 CONECT 48 8 CONECT 49 8 CONECT 50 9 CONECT 51 10 CONECT 52 11 CONECT 53 15 CONECT 54 16 CONECT 55 17 CONECT 56 17 CONECT 57 18 CONECT 58 18 CONECT 59 19 CONECT 60 19 CONECT 61 20 CONECT 62 21 CONECT 63 21 CONECT 64 21 CONECT 65 22 CONECT 66 27 CONECT 67 27 CONECT 68 30 CONECT 69 32 CONECT 70 33 CONECT 71 36 CONECT 72 39 CONECT 73 40 MASTER 0 0 0 0 0 0 0 0 73 0 152 0 END SMILES for NP0004608 (A-500359 D)[H]O[C@@]1([H])[C@@]([H])(O[C@]([H])([C@@]([H])(O[C@@]2([H])OC(=C([H])[C@]([H])(O[H])C2([H])[H])C(=O)N([H])[C@]2([H])C(=O)N([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C(=O)N([H])[H])[C@@]1([H])OC([H])([H])[H])N1C([H])=C([H])C(=O)N([H])C1=O INCHI for NP0004608 (A-500359 D)InChI=1S/C24H33N5O11/c1-10-4-3-5-12(21(34)26-10)27-22(35)13-8-11(30)9-15(38-13)39-19(20(25)33)18-17(37-2)16(32)23(40-18)29-7-6-14(31)28-24(29)36/h6-8,10-12,15-19,23,30,32H,3-5,9H2,1-2H3,(H2,25,33)(H,26,34)(H,27,35)(H,28,31,36)/t10-,11+,12+,15-,16-,17+,18+,19-,23-/m1/s1 3D Structure for NP0004608 (A-500359 D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C24H33N5O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 567.5520 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 567.21766 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,4R)-2-[(R)-carbamoyl[(2S,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]-4-hydroxy-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (4R,6S)-6-[(R)-carbamoyl[(2S,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]-4-hydroxy-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-5,6-dihydro-4H-pyran-2-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CO[C@H]1[C@@H](O)[C@@H](O[C@@H]1[C@@H](O[C@@H]1C[C@@H](O)C=C(O1)C(=O)N[C@H]1CCC[C@@H](C)NC1=O)C(N)=O)N1C=CC(=O)NC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C24H33N5O11/c1-10-4-3-5-12(21(34)26-10)27-22(35)13-8-11(30)9-15(38-13)39-19(20(25)33)18-17(37-2)16(32)23(40-18)29-7-6-14(31)28-24(29)36/h6-8,10-12,15-19,23,30,32H,3-5,9H2,1-2H3,(H2,25,33)(H,26,34)(H,27,35)(H,28,31,36)/t10-,11+,12+,15-,16-,17+,18+,19-,23-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | KMZLQNUZDFXWBQ-FMNIZJBPSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA024715 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8568608 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10393166 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |