Showing NP-Card for A-102395 (NP0025075)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:17:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:49:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025075 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | A-102395 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | A-102395 is found in Amycolatopsis sp. SANK 60206. It was first documented in 2007 (Ogata, M., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025075 (A-102395)Mrv1652306192119173D 90 93 0 0 0 0 999 V2000 -2.7261 -2.7651 -4.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3043 -2.0262 -3.4819 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6839 -2.6400 -2.2522 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1797 -2.8241 -1.9998 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8783 -1.6157 -2.3380 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1577 -3.0936 -0.4782 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4070 -2.7739 0.2022 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5471 -1.6395 0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6852 -1.3531 1.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8238 -2.2738 1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8920 -2.0550 2.0404 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6113 -3.3698 0.6967 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4533 -3.6704 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3757 -4.6660 -0.6845 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0445 -2.3504 0.0685 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3260 -1.7643 -1.0473 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8338 -1.6526 -0.7009 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1376 -2.8608 -1.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0801 -2.9983 -0.2638 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0556 -2.0377 -0.6839 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2697 -2.1968 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1637 -0.9894 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0815 -0.9585 0.9040 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8144 -0.0043 -0.8081 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3440 1.2965 -0.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 2.0535 -2.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4714 3.3740 -2.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1999 3.9800 -1.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5442 5.4527 -1.1486 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2740 5.7117 -2.3575 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3230 6.3977 -1.1036 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8132 7.7514 -1.1425 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4448 6.1816 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5019 6.9594 1.0935 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5952 5.0964 0.0549 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7001 4.7096 1.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 3.5786 0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0177 3.1424 1.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 3.8449 2.8009 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4691 1.8870 1.6600 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3514 1.2024 2.5915 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7950 1.6994 2.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7618 0.9466 2.6152 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9345 3.0426 2.6465 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5424 3.2063 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1273 1.8746 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6653 -3.3646 0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -4.6108 0.3960 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4450 -4.9527 1.7205 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6141 -4.4236 -0.4908 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6292 -5.4185 -0.1631 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2357 -0.3943 -1.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2440 -0.3446 -2.7167 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 0.5309 -0.6972 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2982 -2.2917 -5.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3651 -3.7967 -4.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8151 -2.7474 -4.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1909 -3.6183 -2.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6260 -3.6404 -2.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7538 -1.6604 -1.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9253 -4.1523 -0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6932 -0.9731 1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8077 -0.4720 2.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3825 -4.0106 0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7325 -0.7510 -1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7711 -1.4913 0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8318 -2.8560 0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1010 -0.2585 -1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4408 1.6204 -2.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2325 3.9360 -3.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2265 5.6975 -0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3533 6.6856 -2.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7035 6.2757 -1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6568 8.1173 -0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6597 4.5102 -0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6025 5.3522 1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1345 2.9433 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1382 1.3657 0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9554 1.3045 3.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3485 0.1444 2.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0708 3.5091 2.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1205 3.6360 0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4004 1.3274 0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6113 -3.4370 1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4620 -5.4399 0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7343 -5.6159 1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8846 -4.5506 -1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1853 -5.1420 -0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7467 -1.0354 -3.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1140 0.4713 -3.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 2 1 1 0 0 0 0 6 7 1 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 19 50 1 0 0 0 0 10 11 2 0 0 0 0 16 17 1 0 0 0 0 13 14 2 0 0 0 0 19 20 1 0 0 0 0 25 26 2 0 0 0 0 17 52 1 0 0 0 0 26 27 1 0 0 0 0 50 48 1 0 0 0 0 27 28 2 0 0 0 0 52 53 1 0 0 0 0 28 45 1 0 0 0 0 48 47 1 0 0 0 0 45 46 2 0 0 0 0 46 25 1 0 0 0 0 52 54 2 0 0 0 0 28 29 1 0 0 0 0 4 6 1 0 0 0 0 29 31 1 0 0 0 0 17 18 1 0 0 0 0 31 33 1 0 0 0 0 18 19 1 0 0 0 0 33 35 1 0 0 0 0 6 15 1 0 0 0 0 29 30 1 0 0 0 0 21 22 1 0 0 0 0 31 32 1 0 0 0 0 15 16 1 0 0 0 0 33 34 2 0 0 0 0 22 24 1 0 0 0 0 35 36 1 0 0 0 0 16 3 1 0 0 0 0 36 37 2 0 0 0 0 22 23 2 0 0 0 0 37 38 1 0 0 0 0 47 21 2 0 0 0 0 38 40 1 0 0 0 0 48 49 1 0 0 0 0 38 39 2 0 0 0 0 4 5 1 0 0 0 0 40 41 1 0 0 0 0 50 51 1 0 0 0 0 41 42 1 0 0 0 0 21 20 1 0 0 0 0 42 44 1 0 0 0 0 24 25 1 0 0 0 0 42 43 2 0 0 0 0 19 67 1 0 0 0 0 50 87 1 0 0 0 0 48 85 1 0 0 0 0 47 84 1 0 0 0 0 3 58 1 0 0 0 0 4 59 1 0 0 0 0 6 61 1 0 0 0 0 16 65 1 0 0 0 0 5 60 1 0 0 0 0 1 55 1 0 0 0 0 1 56 1 0 0 0 0 1 57 1 0 0 0 0 17 66 1 0 0 0 0 53 89 1 0 0 0 0 53 90 1 0 0 0 0 24 68 1 0 0 0 0 49 86 1 0 0 0 0 51 88 1 0 0 0 0 8 62 1 0 0 0 0 9 63 1 0 0 0 0 12 64 1 0 0 0 0 26 69 1 0 0 0 0 27 70 1 0 0 0 0 45 82 1 0 0 0 0 46 83 1 0 0 0 0 29 71 1 0 0 0 0 31 73 1 0 0 0 0 35 75 1 0 0 0 0 30 72 1 0 0 0 0 32 74 1 0 0 0 0 36 76 1 0 0 0 0 37 77 1 0 0 0 0 40 78 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 44 81 1 0 0 0 0 M END 3D MOL for NP0025075 (A-102395)RDKit 3D 90 93 0 0 0 0 0 0 0 0999 V2000 -2.7261 -2.7651 -4.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3043 -2.0262 -3.4819 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6839 -2.6400 -2.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1797 -2.8241 -1.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8783 -1.6157 -2.3380 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1577 -3.0936 -0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4070 -2.7739 0.2022 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5471 -1.6395 0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6852 -1.3531 1.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8238 -2.2738 1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8920 -2.0550 2.0404 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6113 -3.3698 0.6967 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4533 -3.6704 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3757 -4.6660 -0.6845 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0445 -2.3504 0.0685 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3260 -1.7643 -1.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8338 -1.6526 -0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1376 -2.8608 -1.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0801 -2.9983 -0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0556 -2.0377 -0.6839 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2697 -2.1968 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1637 -0.9894 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0815 -0.9585 0.9040 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8144 -0.0043 -0.8081 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3440 1.2965 -0.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 2.0535 -2.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4714 3.3740 -2.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1999 3.9800 -1.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5442 5.4527 -1.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2740 5.7117 -2.3575 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3230 6.3977 -1.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8132 7.7514 -1.1425 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4448 6.1816 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5019 6.9594 1.0935 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5952 5.0964 0.0549 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7001 4.7096 1.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 3.5786 0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0177 3.1424 1.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 3.8449 2.8009 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4691 1.8870 1.6600 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3514 1.2024 2.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7950 1.6994 2.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7618 0.9466 2.6152 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9345 3.0426 2.6465 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5424 3.2063 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1273 1.8746 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6653 -3.3646 0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -4.6108 0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4450 -4.9527 1.7205 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6141 -4.4236 -0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6292 -5.4185 -0.1631 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2357 -0.3943 -1.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2440 -0.3446 -2.7167 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 0.5309 -0.6972 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2982 -2.2917 -5.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3651 -3.7967 -4.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8151 -2.7474 -4.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1909 -3.6183 -2.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6260 -3.6404 -2.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7538 -1.6604 -1.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9253 -4.1523 -0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6932 -0.9731 1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8077 -0.4720 2.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3825 -4.0106 0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7325 -0.7510 -1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7711 -1.4913 0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8318 -2.8560 0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1010 -0.2585 -1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4408 1.6204 -2.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2325 3.9360 -3.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2265 5.6975 -0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3533 6.6856 -2.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7035 6.2757 -1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6568 8.1173 -0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6597 4.5102 -0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6025 5.3522 1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1345 2.9433 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1382 1.3657 0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9554 1.3045 3.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3485 0.1444 2.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0708 3.5091 2.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1205 3.6360 0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4004 1.3274 0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6113 -3.4370 1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4620 -5.4399 0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7343 -5.6159 1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8846 -4.5506 -1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1853 -5.1420 -0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7467 -1.0354 -3.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1140 0.4713 -3.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 3 2 1 0 3 4 1 0 2 1 1 0 6 7 1 0 7 13 1 0 8 9 2 0 9 10 1 0 10 12 1 0 12 13 1 0 19 50 1 0 10 11 2 0 16 17 1 0 13 14 2 0 19 20 1 0 25 26 2 0 17 52 1 0 26 27 1 0 50 48 1 0 27 28 2 0 52 53 1 0 28 45 1 0 48 47 1 0 45 46 2 0 46 25 1 0 52 54 2 0 28 29 1 0 4 6 1 0 29 31 1 0 17 18 1 0 31 33 1 0 18 19 1 0 33 35 1 0 6 15 1 0 29 30 1 0 21 22 1 0 31 32 1 0 15 16 1 0 33 34 2 0 22 24 1 0 35 36 1 0 16 3 1 0 36 37 2 0 22 23 2 0 37 38 1 0 47 21 2 0 38 40 1 0 48 49 1 0 38 39 2 0 4 5 1 0 40 41 1 0 50 51 1 0 41 42 1 0 21 20 1 0 42 44 1 0 24 25 1 0 42 43 2 0 19 67 1 0 50 87 1 0 48 85 1 0 47 84 1 0 3 58 1 0 4 59 1 0 6 61 1 0 16 65 1 0 5 60 1 0 1 55 1 0 1 56 1 0 1 57 1 0 17 66 1 0 53 89 1 0 53 90 1 0 24 68 1 0 49 86 1 0 51 88 1 0 8 62 1 0 9 63 1 0 12 64 1 0 26 69 1 0 27 70 1 0 45 82 1 0 46 83 1 0 29 71 1 0 31 73 1 0 35 75 1 0 30 72 1 0 32 74 1 0 36 76 1 0 37 77 1 0 40 78 1 0 41 79 1 0 41 80 1 0 44 81 1 0 M END 3D SDF for NP0025075 (A-102395)Mrv1652306192119173D 90 93 0 0 0 0 999 V2000 -2.7261 -2.7651 -4.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3043 -2.0262 -3.4819 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6839 -2.6400 -2.2522 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1797 -2.8241 -1.9998 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8783 -1.6157 -2.3380 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1577 -3.0936 -0.4782 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4070 -2.7739 0.2022 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5471 -1.6395 0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6852 -1.3531 1.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8238 -2.2738 1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8920 -2.0550 2.0404 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6113 -3.3698 0.6967 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4533 -3.6704 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3757 -4.6660 -0.6845 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0445 -2.3504 0.0685 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3260 -1.7643 -1.0473 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8338 -1.6526 -0.7009 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1376 -2.8608 -1.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0801 -2.9983 -0.2638 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0556 -2.0377 -0.6839 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2697 -2.1968 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1637 -0.9894 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0815 -0.9585 0.9040 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8144 -0.0043 -0.8081 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3440 1.2965 -0.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 2.0535 -2.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4714 3.3740 -2.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1999 3.9800 -1.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5442 5.4527 -1.1486 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2740 5.7117 -2.3575 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3230 6.3977 -1.1036 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8132 7.7514 -1.1425 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4448 6.1816 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5019 6.9594 1.0935 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5952 5.0964 0.0549 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7001 4.7096 1.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 3.5786 0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0177 3.1424 1.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 3.8449 2.8009 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4691 1.8870 1.6600 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3514 1.2024 2.5915 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7950 1.6994 2.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7618 0.9466 2.6152 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9345 3.0426 2.6465 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5424 3.2063 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1273 1.8746 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6653 -3.3646 0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -4.6108 0.3960 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4450 -4.9527 1.7205 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6141 -4.4236 -0.4908 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6292 -5.4185 -0.1631 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2357 -0.3943 -1.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2440 -0.3446 -2.7167 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 0.5309 -0.6972 O 0 0 0 0 0 0 0 0 0 0 0 0 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-0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6025 5.3522 1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1345 2.9433 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1382 1.3657 0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9554 1.3045 3.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3485 0.1444 2.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0708 3.5091 2.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1205 3.6360 0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4004 1.3274 0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6113 -3.4370 1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4620 -5.4399 0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7343 -5.6159 1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8846 -4.5506 -1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1853 -5.1420 -0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7467 -1.0354 -3.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1140 0.4713 -3.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 2 1 1 0 0 0 0 6 7 1 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 19 50 1 0 0 0 0 10 11 2 0 0 0 0 16 17 1 0 0 0 0 13 14 2 0 0 0 0 19 20 1 0 0 0 0 25 26 2 0 0 0 0 17 52 1 0 0 0 0 26 27 1 0 0 0 0 50 48 1 0 0 0 0 27 28 2 0 0 0 0 52 53 1 0 0 0 0 28 45 1 0 0 0 0 48 47 1 0 0 0 0 45 46 2 0 0 0 0 46 25 1 0 0 0 0 52 54 2 0 0 0 0 28 29 1 0 0 0 0 4 6 1 0 0 0 0 29 31 1 0 0 0 0 17 18 1 0 0 0 0 31 33 1 0 0 0 0 18 19 1 0 0 0 0 33 35 1 0 0 0 0 6 15 1 0 0 0 0 29 30 1 0 0 0 0 21 22 1 0 0 0 0 31 32 1 0 0 0 0 15 16 1 0 0 0 0 33 34 2 0 0 0 0 22 24 1 0 0 0 0 35 36 1 0 0 0 0 16 3 1 0 0 0 0 36 37 2 0 0 0 0 22 23 2 0 0 0 0 37 38 1 0 0 0 0 47 21 2 0 0 0 0 38 40 1 0 0 0 0 48 49 1 0 0 0 0 38 39 2 0 0 0 0 4 5 1 0 0 0 0 40 41 1 0 0 0 0 50 51 1 0 0 0 0 41 42 1 0 0 0 0 21 20 1 0 0 0 0 42 44 1 0 0 0 0 24 25 1 0 0 0 0 42 43 2 0 0 0 0 19 67 1 0 0 0 0 50 87 1 0 0 0 0 48 85 1 0 0 0 0 47 84 1 0 0 0 0 3 58 1 0 0 0 0 4 59 1 0 0 0 0 6 61 1 0 0 0 0 16 65 1 0 0 0 0 5 60 1 0 0 0 0 1 55 1 0 0 0 0 1 56 1 0 0 0 0 1 57 1 0 0 0 0 17 66 1 0 0 0 0 53 89 1 0 0 0 0 53 90 1 0 0 0 0 24 68 1 0 0 0 0 49 86 1 0 0 0 0 51 88 1 0 0 0 0 8 62 1 0 0 0 0 9 63 1 0 0 0 0 12 64 1 0 0 0 0 26 69 1 0 0 0 0 27 70 1 0 0 0 0 45 82 1 0 0 0 0 46 83 1 0 0 0 0 29 71 1 0 0 0 0 31 73 1 0 0 0 0 35 75 1 0 0 0 0 30 72 1 0 0 0 0 32 74 1 0 0 0 0 36 76 1 0 0 0 0 37 77 1 0 0 0 0 40 78 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 44 81 1 0 0 0 0 M END > <DATABASE_ID> NP0025075 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C([H])([H])N([H])C(=O)C(\[H])=C(/[H])N([H])C(=O)[C@@]([H])(O[H])[C@]([H])(O[H])C1=C([H])C([H])=C(N([H])C(=O)C2=C([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]([H])(C(=O)N([H])[H])[C@]3([H])O[C@@]([H])(N4C([H])=C([H])C(=O)N([H])C4=O)[C@@]([H])(O[H])[C@@]3([H])OC([H])([H])[H])O2)C([H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C31H36N6O17/c1-51-23-22(46)29(37-9-7-17(40)36-31(37)50)53-24(23)25(26(32)47)54-30-20(44)14(38)10-15(52-30)27(48)35-13-4-2-12(3-5-13)19(43)21(45)28(49)33-8-6-16(39)34-11-18(41)42/h2-10,14,19-25,29-30,38,43-46H,11H2,1H3,(H2,32,47)(H,33,49)(H,34,39)(H,35,48)(H,41,42)(H,36,40,50)/b8-6+/t14-,19-,20-,21+,22+,23-,24-,25-,29-,30+/m1/s1 > <INCHI_KEY> VBBNZRFTJQHBFV-IEMDQXLCSA-N > <FORMULA> C31H36N6O17 > <MOLECULAR_WEIGHT> 764.654 > <EXACT_MASS> 764.213693723 > <JCHEM_ACCEPTOR_COUNT> 17 > <JCHEM_ATOM_COUNT> 90 > <JCHEM_AVERAGE_POLARIZABILITY> 72.54886120174976 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 11 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-[(2E)-3-[(2S,3R)-3-{4-[(2R,3R,4R)-2-[(R)-carbamoyl[(2R,3R,4S,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-amido]phenyl}-2,3-dihydroxypropanamido]prop-2-enamido]acetic acid > <ALOGPS_LOGP> -1.09 > <JCHEM_LOGP> -5.631931228999999 > <ALOGPS_LOGS> -2.87 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 9.697519996395036 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.38735565606676 > <JCHEM_PKA_STRONGEST_BASIC> -3.5679558932829467 > <JCHEM_POLAR_SURFACE_AREA> 355.17 > <JCHEM_REFRACTIVITY> 175.0264 > <JCHEM_ROTATABLE_BOND_COUNT> 15 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.03e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> [(2E)-3-[(2S,3R)-3-{4-[(4R,5R,6R)-6-[(R)-carbamoyl[(2R,3R,4S,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]-4,5-dihydroxy-5,6-dihydro-4H-pyran-2-amido]phenyl}-2,3-dihydroxypropanamido]prop-2-enamido]acetic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025075 (A-102395)RDKit 3D 90 93 0 0 0 0 0 0 0 0999 V2000 -2.7261 -2.7651 -4.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3043 -2.0262 -3.4819 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6839 -2.6400 -2.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1797 -2.8241 -1.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8783 -1.6157 -2.3380 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1577 -3.0936 -0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4070 -2.7739 0.2022 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5471 -1.6395 0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6852 -1.3531 1.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8238 -2.2738 1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8920 -2.0550 2.0404 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6113 -3.3698 0.6967 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4533 -3.6704 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3757 -4.6660 -0.6845 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0445 -2.3504 0.0685 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3260 -1.7643 -1.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8338 -1.6526 -0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1376 -2.8608 -1.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0801 -2.9983 -0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0556 -2.0377 -0.6839 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2697 -2.1968 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1637 -0.9894 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0815 -0.9585 0.9040 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8144 -0.0043 -0.8081 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3440 1.2965 -0.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 2.0535 -2.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4714 3.3740 -2.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1999 3.9800 -1.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5442 5.4527 -1.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2740 5.7117 -2.3575 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3230 6.3977 -1.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8132 7.7514 -1.1425 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4448 6.1816 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5019 6.9594 1.0935 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5952 5.0964 0.0549 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7001 4.7096 1.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 3.5786 0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0177 3.1424 1.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 3.8449 2.8009 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4691 1.8870 1.6600 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3514 1.2024 2.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7950 1.6994 2.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7618 0.9466 2.6152 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9345 3.0426 2.6465 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5424 3.2063 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1273 1.8746 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6653 -3.3646 0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -4.6108 0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4450 -4.9527 1.7205 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6141 -4.4236 -0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6292 -5.4185 -0.1631 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2357 -0.3943 -1.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2440 -0.3446 -2.7167 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 0.5309 -0.6972 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2982 -2.2917 -5.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3651 -3.7967 -4.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8151 -2.7474 -4.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1909 -3.6183 -2.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6260 -3.6404 -2.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7538 -1.6604 -1.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9253 -4.1523 -0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6932 -0.9731 1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8077 -0.4720 2.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3825 -4.0106 0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7325 -0.7510 -1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7711 -1.4913 0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8318 -2.8560 0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1010 -0.2585 -1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4408 1.6204 -2.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2325 3.9360 -3.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2265 5.6975 -0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3533 6.6856 -2.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7035 6.2757 -1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6568 8.1173 -0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6597 4.5102 -0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6025 5.3522 1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1345 2.9433 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1382 1.3657 0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9554 1.3045 3.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3485 0.1444 2.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0708 3.5091 2.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1205 3.6360 0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4004 1.3274 0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6113 -3.4370 1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4620 -5.4399 0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7343 -5.6159 1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8846 -4.5506 -1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1853 -5.1420 -0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7467 -1.0354 -3.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1140 0.4713 -3.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 3 2 1 0 3 4 1 0 2 1 1 0 6 7 1 0 7 13 1 0 8 9 2 0 9 10 1 0 10 12 1 0 12 13 1 0 19 50 1 0 10 11 2 0 16 17 1 0 13 14 2 0 19 20 1 0 25 26 2 0 17 52 1 0 26 27 1 0 50 48 1 0 27 28 2 0 52 53 1 0 28 45 1 0 48 47 1 0 45 46 2 0 46 25 1 0 52 54 2 0 28 29 1 0 4 6 1 0 29 31 1 0 17 18 1 0 31 33 1 0 18 19 1 0 33 35 1 0 6 15 1 0 29 30 1 0 21 22 1 0 31 32 1 0 15 16 1 0 33 34 2 0 22 24 1 0 35 36 1 0 16 3 1 0 36 37 2 0 22 23 2 0 37 38 1 0 47 21 2 0 38 40 1 0 48 49 1 0 38 39 2 0 4 5 1 0 40 41 1 0 50 51 1 0 41 42 1 0 21 20 1 0 42 44 1 0 24 25 1 0 42 43 2 0 19 67 1 0 50 87 1 0 48 85 1 0 47 84 1 0 3 58 1 0 4 59 1 0 6 61 1 0 16 65 1 0 5 60 1 0 1 55 1 0 1 56 1 0 1 57 1 0 17 66 1 0 53 89 1 0 53 90 1 0 24 68 1 0 49 86 1 0 51 88 1 0 8 62 1 0 9 63 1 0 12 64 1 0 26 69 1 0 27 70 1 0 45 82 1 0 46 83 1 0 29 71 1 0 31 73 1 0 35 75 1 0 30 72 1 0 32 74 1 0 36 76 1 0 37 77 1 0 40 78 1 0 41 79 1 0 41 80 1 0 44 81 1 0 M END PDB for NP0025075 (A-102395)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -2.726 -2.765 -4.624 0.00 0.00 C+0 HETATM 2 O UNK 0 -2.304 -2.026 -3.482 0.00 0.00 O+0 HETATM 3 C UNK 0 -2.684 -2.640 -2.252 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.180 -2.824 -2.000 0.00 0.00 C+0 HETATM 5 O UNK 0 -4.878 -1.616 -2.338 0.00 0.00 O+0 HETATM 6 C UNK 0 -4.158 -3.094 -0.478 0.00 0.00 C+0 HETATM 7 N UNK 0 -5.407 -2.774 0.202 0.00 0.00 N+0 HETATM 8 C UNK 0 -5.547 -1.640 0.978 0.00 0.00 C+0 HETATM 9 C UNK 0 -6.685 -1.353 1.614 0.00 0.00 C+0 HETATM 10 C UNK 0 -7.824 -2.274 1.483 0.00 0.00 C+0 HETATM 11 O UNK 0 -8.892 -2.055 2.040 0.00 0.00 O+0 HETATM 12 N UNK 0 -7.611 -3.370 0.697 0.00 0.00 N+0 HETATM 13 C UNK 0 -6.453 -3.670 0.033 0.00 0.00 C+0 HETATM 14 O UNK 0 -6.376 -4.666 -0.685 0.00 0.00 O+0 HETATM 15 O UNK 0 -3.045 -2.350 0.069 0.00 0.00 O+0 HETATM 16 C UNK 0 -2.326 -1.764 -1.047 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.834 -1.653 -0.701 0.00 0.00 C+0 HETATM 18 O UNK 0 -0.138 -2.861 -1.025 0.00 0.00 O+0 HETATM 19 C UNK 0 1.080 -2.998 -0.264 0.00 0.00 C+0 HETATM 20 O UNK 0 2.056 -2.038 -0.684 0.00 0.00 O+0 HETATM 21 C UNK 0 3.270 -2.197 -0.031 0.00 0.00 C+0 HETATM 22 C UNK 0 4.164 -0.989 0.094 0.00 0.00 C+0 HETATM 23 O UNK 0 5.082 -0.959 0.904 0.00 0.00 O+0 HETATM 24 N UNK 0 3.814 -0.004 -0.808 0.00 0.00 N+0 HETATM 25 C UNK 0 4.344 1.297 -0.896 0.00 0.00 C+0 HETATM 26 C UNK 0 4.025 2.054 -2.029 0.00 0.00 C+0 HETATM 27 C UNK 0 4.471 3.374 -2.155 0.00 0.00 C+0 HETATM 28 C UNK 0 5.200 3.980 -1.121 0.00 0.00 C+0 HETATM 29 C UNK 0 5.544 5.453 -1.149 0.00 0.00 C+0 HETATM 30 O UNK 0 6.274 5.712 -2.357 0.00 0.00 O+0 HETATM 31 C UNK 0 4.323 6.398 -1.104 0.00 0.00 C+0 HETATM 32 O UNK 0 4.813 7.751 -1.143 0.00 0.00 O+0 HETATM 33 C UNK 0 3.445 6.182 0.142 0.00 0.00 C+0 HETATM 34 O UNK 0 3.502 6.959 1.093 0.00 0.00 O+0 HETATM 35 N UNK 0 2.595 5.096 0.055 0.00 0.00 N+0 HETATM 36 C UNK 0 1.700 4.710 1.021 0.00 0.00 C+0 HETATM 37 C UNK 0 1.000 3.579 0.873 0.00 0.00 C+0 HETATM 38 C UNK 0 0.018 3.142 1.884 0.00 0.00 C+0 HETATM 39 O UNK 0 -0.390 3.845 2.801 0.00 0.00 O+0 HETATM 40 N UNK 0 -0.469 1.887 1.660 0.00 0.00 N+0 HETATM 41 C UNK 0 -1.351 1.202 2.591 0.00 0.00 C+0 HETATM 42 C UNK 0 -2.795 1.699 2.584 0.00 0.00 C+0 HETATM 43 O UNK 0 -3.762 0.947 2.615 0.00 0.00 O+0 HETATM 44 O UNK 0 -2.934 3.043 2.647 0.00 0.00 O+0 HETATM 45 C UNK 0 5.542 3.206 -0.004 0.00 0.00 C+0 HETATM 46 C UNK 0 5.127 1.875 0.102 0.00 0.00 C+0 HETATM 47 C UNK 0 3.665 -3.365 0.504 0.00 0.00 C+0 HETATM 48 C UNK 0 2.854 -4.611 0.396 0.00 0.00 C+0 HETATM 49 O UNK 0 2.445 -4.953 1.720 0.00 0.00 O+0 HETATM 50 C UNK 0 1.614 -4.424 -0.491 0.00 0.00 C+0 HETATM 51 O UNK 0 0.629 -5.418 -0.163 0.00 0.00 O+0 HETATM 52 C UNK 0 -0.236 -0.394 -1.357 0.00 0.00 C+0 HETATM 53 N UNK 0 -0.244 -0.345 -2.717 0.00 0.00 N+0 HETATM 54 O UNK 0 0.238 0.531 -0.697 0.00 0.00 O+0 HETATM 55 H UNK 0 -2.298 -2.292 -5.511 0.00 0.00 H+0 HETATM 56 H UNK 0 -2.365 -3.797 -4.570 0.00 0.00 H+0 HETATM 57 H UNK 0 -3.815 -2.747 -4.718 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.191 -3.618 -2.175 0.00 0.00 H+0 HETATM 59 H UNK 0 -4.626 -3.640 -2.574 0.00 0.00 H+0 HETATM 60 H UNK 0 -5.754 -1.660 -1.912 0.00 0.00 H+0 HETATM 61 H UNK 0 -3.925 -4.152 -0.303 0.00 0.00 H+0 HETATM 62 H UNK 0 -4.693 -0.973 1.068 0.00 0.00 H+0 HETATM 63 H UNK 0 -6.808 -0.472 2.232 0.00 0.00 H+0 HETATM 64 H UNK 0 -8.383 -4.011 0.593 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.732 -0.751 -1.173 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.771 -1.491 0.384 0.00 0.00 H+0 HETATM 67 H UNK 0 0.832 -2.856 0.798 0.00 0.00 H+0 HETATM 68 H UNK 0 3.101 -0.259 -1.482 0.00 0.00 H+0 HETATM 69 H UNK 0 3.441 1.620 -2.837 0.00 0.00 H+0 HETATM 70 H UNK 0 4.232 3.936 -3.056 0.00 0.00 H+0 HETATM 71 H UNK 0 6.226 5.697 -0.325 0.00 0.00 H+0 HETATM 72 H UNK 0 6.353 6.686 -2.401 0.00 0.00 H+0 HETATM 73 H UNK 0 3.704 6.276 -2.000 0.00 0.00 H+0 HETATM 74 H UNK 0 4.657 8.117 -0.245 0.00 0.00 H+0 HETATM 75 H UNK 0 2.660 4.510 -0.770 0.00 0.00 H+0 HETATM 76 H UNK 0 1.603 5.352 1.895 0.00 0.00 H+0 HETATM 77 H UNK 0 1.135 2.943 0.006 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.138 1.366 0.846 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.955 1.305 3.607 0.00 0.00 H+0 HETATM 80 H UNK 0 -1.349 0.144 2.312 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.071 3.509 2.770 0.00 0.00 H+0 HETATM 82 H UNK 0 6.120 3.636 0.813 0.00 0.00 H+0 HETATM 83 H UNK 0 5.400 1.327 1.000 0.00 0.00 H+0 HETATM 84 H UNK 0 4.611 -3.437 1.036 0.00 0.00 H+0 HETATM 85 H UNK 0 3.462 -5.440 0.019 0.00 0.00 H+0 HETATM 86 H UNK 0 1.734 -5.616 1.602 0.00 0.00 H+0 HETATM 87 H UNK 0 1.885 -4.551 -1.547 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.185 -5.142 -0.625 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.747 -1.035 -3.275 0.00 0.00 H+0 HETATM 90 H UNK 0 0.114 0.471 -3.193 0.00 0.00 H+0 CONECT 1 2 55 56 57 CONECT 2 3 1 CONECT 3 2 4 16 58 CONECT 4 3 6 5 59 CONECT 5 4 60 CONECT 6 7 4 15 61 CONECT 7 8 6 13 CONECT 8 7 9 62 CONECT 9 8 10 63 CONECT 10 9 12 11 CONECT 11 10 CONECT 12 10 13 64 CONECT 13 7 12 14 CONECT 14 13 CONECT 15 6 16 CONECT 16 17 15 3 65 CONECT 17 16 52 18 66 CONECT 18 17 19 CONECT 19 50 20 18 67 CONECT 20 19 21 CONECT 21 22 47 20 CONECT 22 21 24 23 CONECT 23 22 CONECT 24 22 25 68 CONECT 25 26 46 24 CONECT 26 25 27 69 CONECT 27 26 28 70 CONECT 28 27 45 29 CONECT 29 28 31 30 71 CONECT 30 29 72 CONECT 31 29 33 32 73 CONECT 32 31 74 CONECT 33 31 35 34 CONECT 34 33 CONECT 35 33 36 75 CONECT 36 35 37 76 CONECT 37 36 38 77 CONECT 38 37 40 39 CONECT 39 38 CONECT 40 38 41 78 CONECT 41 40 42 79 80 CONECT 42 41 44 43 CONECT 43 42 CONECT 44 42 81 CONECT 45 28 46 82 CONECT 46 45 25 83 CONECT 47 48 21 84 CONECT 48 50 47 49 85 CONECT 49 48 86 CONECT 50 19 48 51 87 CONECT 51 50 88 CONECT 52 17 53 54 CONECT 53 52 89 90 CONECT 54 52 CONECT 55 1 CONECT 56 1 CONECT 57 1 CONECT 58 3 CONECT 59 4 CONECT 60 5 CONECT 61 6 CONECT 62 8 CONECT 63 9 CONECT 64 12 CONECT 65 16 CONECT 66 17 CONECT 67 19 CONECT 68 24 CONECT 69 26 CONECT 70 27 CONECT 71 29 CONECT 72 30 CONECT 73 31 CONECT 74 32 CONECT 75 35 CONECT 76 36 CONECT 77 37 CONECT 78 40 CONECT 79 41 CONECT 80 41 CONECT 81 44 CONECT 82 45 CONECT 83 46 CONECT 84 47 CONECT 85 48 CONECT 86 49 CONECT 87 50 CONECT 88 51 CONECT 89 53 CONECT 90 53 MASTER 0 0 0 0 0 0 0 0 90 0 186 0 END SMILES for NP0025075 (A-102395)[H]OC(=O)C([H])([H])N([H])C(=O)C(\[H])=C(/[H])N([H])C(=O)[C@@]([H])(O[H])[C@]([H])(O[H])C1=C([H])C([H])=C(N([H])C(=O)C2=C([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]([H])(C(=O)N([H])[H])[C@]3([H])O[C@@]([H])(N4C([H])=C([H])C(=O)N([H])C4=O)[C@@]([H])(O[H])[C@@]3([H])OC([H])([H])[H])O2)C([H])=C1[H] INCHI for NP0025075 (A-102395)InChI=1S/C31H36N6O17/c1-51-23-22(46)29(37-9-7-17(40)36-31(37)50)53-24(23)25(26(32)47)54-30-20(44)14(38)10-15(52-30)27(48)35-13-4-2-12(3-5-13)19(43)21(45)28(49)33-8-6-16(39)34-11-18(41)42/h2-10,14,19-25,29-30,38,43-46H,11H2,1H3,(H2,32,47)(H,33,49)(H,34,39)(H,35,48)(H,41,42)(H,36,40,50)/b8-6+/t14-,19-,20-,21+,22+,23-,24-,25-,29-,30+/m1/s1 3D Structure for NP0025075 (A-102395) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C31H36N6O17 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 764.6540 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 764.21369 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-[(2E)-3-[(2S,3R)-3-{4-[(2R,3R,4R)-2-[(R)-carbamoyl[(2R,3R,4S,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-amido]phenyl}-2,3-dihydroxypropanamido]prop-2-enamido]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [(2E)-3-[(2S,3R)-3-{4-[(4R,5R,6R)-6-[(R)-carbamoyl[(2R,3R,4S,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]-4,5-dihydroxy-5,6-dihydro-4H-pyran-2-amido]phenyl}-2,3-dihydroxypropanamido]prop-2-enamido]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC(=O)C([H])([H])N([H])C(=O)C(\[H])=C(/[H])N([H])C(=O)[C@@]([H])(O[H])[C@]([H])(O[H])C1=C([H])C([H])=C(N([H])C(=O)C2=C([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]([H])(C(=O)N([H])[H])[C@]3([H])O[C@@]([H])(N4C([H])=C([H])C(=O)N([H])C4=O)[C@@]([H])(O[H])[C@@]3([H])OC([H])([H])[H])O2)C([H])=C1[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C31H36N6O17/c1-51-23-22(46)29(37-9-7-17(40)36-31(37)50)53-24(23)25(26(32)47)54-30-20(44)14(38)10-15(52-30)27(48)35-13-4-2-12(3-5-13)19(43)21(45)28(49)33-8-6-16(39)34-11-18(41)42/h2-10,14,19-25,29-30,38,43-46H,11H2,1H3,(H2,32,47)(H,33,49)(H,34,39)(H,35,48)(H,41,42)(H,36,40,50)/b8-6+/t14-,19-,20-,21+,22+,23-,24-,25-,29-,30+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | VBBNZRFTJQHBFV-IEMDQXLCSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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