Showing NP-Card for Dactylocycline A (NP0005140)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 02:28:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:51:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0005140 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Dactylocycline A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Dactylocycline A is found in Dactylosporangium sp. ATCC 53693. It was first documented in 1992 (PMID: 1490880). Based on a literature review very few articles have been published on Dactylocycline A. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0005140 (Dactylocycline A)Mrv1652307012118003D 88 92 0 0 0 0 999 V2000 -2.4197 7.2664 -1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3901 5.8591 -1.3969 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3785 5.1200 -0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4291 5.7661 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6205 5.0989 0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5178 5.8155 1.3478 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6473 3.7153 0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2813 3.0531 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3013 3.7618 -0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5310 2.9494 -1.7968 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3339 1.5524 -0.4174 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2511 1.4051 -1.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6525 1.2860 -0.0102 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0838 0.0062 -0.0746 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3672 -0.4711 1.3389 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7270 -1.1447 1.4237 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8341 -0.1543 1.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8345 -1.7568 2.7323 N 0 0 2 0 0 0 0 0 0 0 0 0 -5.0415 -2.3629 2.7988 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7018 -2.1906 0.3235 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7630 -3.0777 0.4259 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2272 -4.3482 0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7310 -1.4110 -0.9678 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9653 -2.2701 -1.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1377 -0.2122 -0.9324 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6853 0.8130 0.3339 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4985 -0.2000 -0.4313 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2224 -1.1216 0.5460 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2832 -1.4696 1.5096 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7140 -2.3071 -0.2315 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2051 -3.5210 0.2809 N 0 0 2 0 0 0 0 0 0 0 0 0 0.7975 -3.7186 0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8111 -4.0918 1.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 -2.3228 -0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8751 -3.3745 -0.5505 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8957 -1.0529 -0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0408 -0.8264 -1.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4688 -1.8665 -2.2007 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6381 0.2788 -1.3637 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4853 -0.0909 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1324 1.1386 0.3583 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3298 -0.3792 1.2496 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7145 -1.1294 2.3557 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7483 0.9014 1.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2334 1.3269 2.8536 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6724 1.6308 1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6804 2.9340 1.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6851 3.5646 1.9625 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4900 7.6899 -1.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2933 7.6873 -1.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3421 7.5560 -0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4486 6.8543 0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2833 5.6230 1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6791 0.8306 -2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0864 0.8030 -2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1328 2.3691 -2.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2639 -0.6341 -0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3369 0.3541 2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6418 -1.2450 1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2175 -0.0654 0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7154 -0.3761 1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4683 0.8661 1.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8363 -0.9854 3.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6681 -1.8582 3.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7049 -2.7131 0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0089 -5.1230 0.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5259 -4.3802 1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6097 -4.6623 -0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7891 -1.4157 -1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5176 -1.6217 -2.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6741 -2.9498 -2.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1711 -2.8320 -1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1378 0.2255 1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9722 -0.8441 -1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 0.3036 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6055 -1.3014 2.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3274 -2.2561 -1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5206 -4.7428 -0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3184 -3.0047 -0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3879 -3.5835 1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8972 -4.3453 1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3329 -5.1176 1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5824 -3.5880 2.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8173 -2.2922 -2.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4564 -2.1934 -2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9056 1.7676 -0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4873 -0.6969 2.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4940 3.5265 2.9769 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 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 1 0 0 0 18 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 11 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 1 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 30 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 1 0 0 0 0 37 39 2 0 0 0 0 36 40 2 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 1 0 0 0 42 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 9 3 1 0 0 0 0 25 14 1 0 0 0 0 46 26 1 0 0 0 0 47 7 1 0 0 0 0 42 28 1 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 4 52 1 0 0 0 0 6 53 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 14 57 1 6 0 0 0 15 58 1 0 0 0 0 15 59 1 0 0 0 0 17 60 1 0 0 0 0 17 61 1 0 0 0 0 17 62 1 0 0 0 0 18 63 1 0 0 0 0 19 64 1 0 0 0 0 20 65 1 6 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 23 69 1 6 0 0 0 24 70 1 0 0 0 0 24 71 1 0 0 0 0 24 72 1 0 0 0 0 26 73 1 1 0 0 0 27 74 1 0 0 0 0 27 75 1 0 0 0 0 29 76 1 0 0 0 0 30 77 1 6 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 33 81 1 0 0 0 0 33 82 1 0 0 0 0 33 83 1 0 0 0 0 38 84 1 0 0 0 0 38 85 1 0 0 0 0 41 86 1 0 0 0 0 43 87 1 0 0 0 0 48 88 1 0 0 0 0 M END 3D MOL for NP0005140 (Dactylocycline A)RDKit 3D 88 92 0 0 0 0 0 0 0 0999 V2000 -2.4197 7.2664 -1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3901 5.8591 -1.3969 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3785 5.1200 -0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4291 5.7661 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6205 5.0989 0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5178 5.8155 1.3478 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6473 3.7153 0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2813 3.0531 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3013 3.7618 -0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5310 2.9494 -1.7968 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3339 1.5524 -0.4174 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2511 1.4051 -1.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6525 1.2860 -0.0102 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0838 0.0062 -0.0746 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3672 -0.4711 1.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7270 -1.1447 1.4237 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8341 -0.1543 1.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8345 -1.7568 2.7323 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0415 -2.3629 2.7988 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7018 -2.1906 0.3235 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7630 -3.0777 0.4259 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2272 -4.3482 0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7310 -1.4110 -0.9678 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9653 -2.2701 -1.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1377 -0.2122 -0.9324 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6853 0.8130 0.3339 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4985 -0.2000 -0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2224 -1.1216 0.5460 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2832 -1.4696 1.5096 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7140 -2.3071 -0.2315 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2051 -3.5210 0.2809 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7975 -3.7186 0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8111 -4.0918 1.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 -2.3228 -0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8751 -3.3745 -0.5505 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8957 -1.0529 -0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0408 -0.8264 -1.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4688 -1.8665 -2.2007 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6381 0.2788 -1.3637 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4853 -0.0909 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1324 1.1386 0.3583 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3298 -0.3792 1.2496 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7145 -1.1294 2.3557 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7483 0.9014 1.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2334 1.3269 2.8536 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6724 1.6308 1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6804 2.9340 1.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6851 3.5646 1.9625 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4900 7.6899 -1.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2933 7.6873 -1.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3421 7.5560 -0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4486 6.8543 0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2833 5.6230 1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6791 0.8306 -2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0864 0.8030 -2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1328 2.3691 -2.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2639 -0.6341 -0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3369 0.3541 2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6418 -1.2450 1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2175 -0.0654 0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7154 -0.3761 1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4683 0.8661 1.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8363 -0.9854 3.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6681 -1.8582 3.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7049 -2.7131 0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0089 -5.1230 0.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5259 -4.3802 1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6097 -4.6623 -0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7891 -1.4157 -1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5176 -1.6217 -2.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6741 -2.9498 -2.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1711 -2.8320 -1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1378 0.2255 1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9722 -0.8441 -1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 0.3036 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6055 -1.3014 2.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3274 -2.2561 -1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5206 -4.7428 -0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3184 -3.0047 -0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3879 -3.5835 1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8972 -4.3453 1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3329 -5.1176 1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5824 -3.5880 2.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8173 -2.2922 -2.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4564 -2.1934 -2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9056 1.7676 -0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4873 -0.6969 2.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4940 3.5265 2.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 8 11 1 0 11 12 1 0 11 13 1 1 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 1 18 19 1 0 16 20 1 0 20 21 1 0 21 22 1 0 20 23 1 0 23 24 1 0 23 25 1 0 11 26 1 0 26 27 1 0 27 28 1 0 28 29 1 1 28 30 1 0 30 31 1 0 31 32 1 0 31 33 1 0 30 34 1 0 34 35 2 0 34 36 1 0 36 37 1 0 37 38 1 0 37 39 2 0 36 40 2 0 40 41 1 0 40 42 1 0 42 43 1 1 42 44 1 0 44 45 2 0 44 46 1 0 46 47 2 0 47 48 1 0 9 3 1 0 25 14 1 0 46 26 1 0 47 7 1 0 42 28 1 0 1 49 1 0 1 50 1 0 1 51 1 0 4 52 1 0 6 53 1 0 12 54 1 0 12 55 1 0 12 56 1 0 14 57 1 6 15 58 1 0 15 59 1 0 17 60 1 0 17 61 1 0 17 62 1 0 18 63 1 0 19 64 1 0 20 65 1 6 22 66 1 0 22 67 1 0 22 68 1 0 23 69 1 6 24 70 1 0 24 71 1 0 24 72 1 0 26 73 1 1 27 74 1 0 27 75 1 0 29 76 1 0 30 77 1 6 32 78 1 0 32 79 1 0 32 80 1 0 33 81 1 0 33 82 1 0 33 83 1 0 38 84 1 0 38 85 1 0 41 86 1 0 43 87 1 0 48 88 1 0 M END 3D SDF for NP0005140 (Dactylocycline A)Mrv1652307012118003D 88 92 0 0 0 0 999 V2000 -2.4197 7.2664 -1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3901 5.8591 -1.3969 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3785 5.1200 -0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4291 5.7661 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6205 5.0989 0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5178 5.8155 1.3478 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6473 3.7153 0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2813 3.0531 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3013 3.7618 -0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5310 2.9494 -1.7968 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3339 1.5524 -0.4174 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2511 1.4051 -1.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6525 1.2860 -0.0102 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0838 0.0062 -0.0746 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3672 -0.4711 1.3389 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7270 -1.1447 1.4237 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8341 -0.1543 1.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8345 -1.7568 2.7323 N 0 0 2 0 0 0 0 0 0 0 0 0 -5.0415 -2.3629 2.7988 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7018 -2.1906 0.3235 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7630 -3.0777 0.4259 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2272 -4.3482 0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7310 -1.4110 -0.9678 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9653 -2.2701 -1.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1377 -0.2122 -0.9324 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6853 0.8130 0.3339 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4985 -0.2000 -0.4313 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2224 -1.1216 0.5460 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2832 -1.4696 1.5096 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7140 -2.3071 -0.2315 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2051 -3.5210 0.2809 N 0 0 2 0 0 0 0 0 0 0 0 0 0.7975 -3.7186 0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8111 -4.0918 1.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 -2.3228 -0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8751 -3.3745 -0.5505 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8957 -1.0529 -0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0408 -0.8264 -1.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4688 -1.8665 -2.2007 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6381 0.2788 -1.3637 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4853 -0.0909 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1324 1.1386 0.3583 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3298 -0.3792 1.2496 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7145 -1.1294 2.3557 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7483 0.9014 1.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2334 1.3269 2.8536 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6724 1.6308 1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6804 2.9340 1.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6851 3.5646 1.9625 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4900 7.6899 -1.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2933 7.6873 -1.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3421 7.5560 -0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4486 6.8543 0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2833 5.6230 1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6791 0.8306 -2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0864 0.8030 -2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1328 2.3691 -2.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2639 -0.6341 -0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3369 0.3541 2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6418 -1.2450 1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2175 -0.0654 0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7154 -0.3761 1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4683 0.8661 1.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8363 -0.9854 3.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6681 -1.8582 3.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7049 -2.7131 0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0089 -5.1230 0.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5259 -4.3802 1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6097 -4.6623 -0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7891 -1.4157 -1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5176 -1.6217 -2.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6741 -2.9498 -2.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1711 -2.8320 -1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1378 0.2255 1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9722 -0.8441 -1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 0.3036 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6055 -1.3014 2.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3274 -2.2561 -1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5206 -4.7428 -0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3184 -3.0047 -0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3879 -3.5835 1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8972 -4.3453 1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3329 -5.1176 1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5824 -3.5880 2.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8173 -2.2922 -2.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4564 -2.1934 -2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9056 1.7676 -0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4873 -0.6969 2.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4940 3.5265 2.9769 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 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 1 0 0 0 18 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 11 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 1 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 30 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 1 0 0 0 0 37 39 2 0 0 0 0 36 40 2 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 1 0 0 0 42 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 9 3 1 0 0 0 0 25 14 1 0 0 0 0 46 26 1 0 0 0 0 47 7 1 0 0 0 0 42 28 1 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 4 52 1 0 0 0 0 6 53 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 14 57 1 6 0 0 0 15 58 1 0 0 0 0 15 59 1 0 0 0 0 17 60 1 0 0 0 0 17 61 1 0 0 0 0 17 62 1 0 0 0 0 18 63 1 0 0 0 0 19 64 1 0 0 0 0 20 65 1 6 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 23 69 1 6 0 0 0 24 70 1 0 0 0 0 24 71 1 0 0 0 0 24 72 1 0 0 0 0 26 73 1 1 0 0 0 27 74 1 0 0 0 0 27 75 1 0 0 0 0 29 76 1 0 0 0 0 30 77 1 6 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 33 81 1 0 0 0 0 33 82 1 0 0 0 0 33 83 1 0 0 0 0 38 84 1 0 0 0 0 38 85 1 0 0 0 0 41 86 1 0 0 0 0 43 87 1 0 0 0 0 48 88 1 0 0 0 0 M END > <DATABASE_ID> NP0005140 > <DATABASE_NAME> NP-MRD > <SMILES> [H]ON([H])[C@@]1(C([H])([H])[H])C([H])([H])[C@]([H])(O[C@]2(C3=C(Cl)C(OC([H])([H])[H])=C([H])C(O[H])=C3C(O[H])=C3C(=O)[C@]4(O[H])C(O[H])=C(C(=O)N([H])[H])C(=O)[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@]4(O[H])C([H])([H])[C@]23[H])C([H])([H])[H])O[C@@]([H])(C([H])([H])[H])[C@]1([H])OC([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C31H40ClN3O13/c1-11-26(46-7)28(2,34-44)10-15(47-11)48-29(3)12-9-30(42)23(35(4)5)22(38)18(27(33)41)25(40)31(30,43)24(39)16(12)21(37)17-13(36)8-14(45-6)20(32)19(17)29/h8,11-12,15,23,26,34,36-37,40,42-44H,9-10H2,1-7H3,(H2,33,41)/t11-,12-,15-,23+,26-,28-,29+,30+,31-/m0/s1 > <INCHI_KEY> TUXHICHKDSJQIG-XKPXZWBCSA-N > <FORMULA> C31H40ClN3O13 > <MOLECULAR_WEIGHT> 698.12 > <EXACT_MASS> 697.2249661 > <JCHEM_ACCEPTOR_COUNT> 15 > <JCHEM_ATOM_COUNT> 88 > <JCHEM_AVERAGE_POLARIZABILITY> 68.59643680691318 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 8 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (4S,4aR,5aS,6R,12aS)-7-chloro-4-(dimethylamino)-1,4a,10,11,12a-pentahydroxy-6-{[(2S,4S,5R,6S)-4-(hydroxyamino)-5-methoxy-4,6-dimethyloxan-2-yl]oxy}-8-methoxy-6-methyl-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboxamide > <ALOGPS_LOGP> 0.03 > <JCHEM_LOGP> -3.3136532687040137 > <ALOGPS_LOGS> -3.62 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 5.369619372620748 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.6913194177720867 > <JCHEM_PKA_STRONGEST_BASIC> 6.146583767250813 > <JCHEM_POLAR_SURFACE_AREA> 250.79999999999998 > <JCHEM_REFRACTIVITY> 179.19300000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.69e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (4S,4aR,5aS,6R,12aS)-7-chloro-4-(dimethylamino)-1,4a,10,11,12a-pentahydroxy-6-{[(2S,4S,5R,6S)-4-(hydroxyamino)-5-methoxy-4,6-dimethyloxan-2-yl]oxy}-8-methoxy-6-methyl-3,12-dioxo-5,5a-dihydro-4H-tetracene-2-carboxamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0005140 (Dactylocycline A)RDKit 3D 88 92 0 0 0 0 0 0 0 0999 V2000 -2.4197 7.2664 -1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3901 5.8591 -1.3969 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3785 5.1200 -0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4291 5.7661 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6205 5.0989 0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5178 5.8155 1.3478 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6473 3.7153 0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2813 3.0531 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3013 3.7618 -0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5310 2.9494 -1.7968 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3339 1.5524 -0.4174 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2511 1.4051 -1.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6525 1.2860 -0.0102 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0838 0.0062 -0.0746 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3672 -0.4711 1.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7270 -1.1447 1.4237 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8341 -0.1543 1.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8345 -1.7568 2.7323 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0415 -2.3629 2.7988 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7018 -2.1906 0.3235 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7630 -3.0777 0.4259 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2272 -4.3482 0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7310 -1.4110 -0.9678 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9653 -2.2701 -1.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1377 -0.2122 -0.9324 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6853 0.8130 0.3339 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4985 -0.2000 -0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2224 -1.1216 0.5460 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2832 -1.4696 1.5096 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7140 -2.3071 -0.2315 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2051 -3.5210 0.2809 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7975 -3.7186 0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8111 -4.0918 1.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 -2.3228 -0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8751 -3.3745 -0.5505 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8957 -1.0529 -0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0408 -0.8264 -1.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4688 -1.8665 -2.2007 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6381 0.2788 -1.3637 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4853 -0.0909 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1324 1.1386 0.3583 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3298 -0.3792 1.2496 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7145 -1.1294 2.3557 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7483 0.9014 1.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2334 1.3269 2.8536 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6724 1.6308 1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6804 2.9340 1.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6851 3.5646 1.9625 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4900 7.6899 -1.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2933 7.6873 -1.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3421 7.5560 -0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4486 6.8543 0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2833 5.6230 1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6791 0.8306 -2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0864 0.8030 -2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1328 2.3691 -2.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2639 -0.6341 -0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3369 0.3541 2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6418 -1.2450 1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2175 -0.0654 0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7154 -0.3761 1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4683 0.8661 1.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8363 -0.9854 3.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6681 -1.8582 3.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7049 -2.7131 0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0089 -5.1230 0.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5259 -4.3802 1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6097 -4.6623 -0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7891 -1.4157 -1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5176 -1.6217 -2.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6741 -2.9498 -2.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1711 -2.8320 -1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1378 0.2255 1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9722 -0.8441 -1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 0.3036 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6055 -1.3014 2.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3274 -2.2561 -1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5206 -4.7428 -0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3184 -3.0047 -0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3879 -3.5835 1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8972 -4.3453 1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3329 -5.1176 1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5824 -3.5880 2.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8173 -2.2922 -2.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4564 -2.1934 -2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9056 1.7676 -0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4873 -0.6969 2.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4940 3.5265 2.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 8 11 1 0 11 12 1 0 11 13 1 1 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 1 18 19 1 0 16 20 1 0 20 21 1 0 21 22 1 0 20 23 1 0 23 24 1 0 23 25 1 0 11 26 1 0 26 27 1 0 27 28 1 0 28 29 1 1 28 30 1 0 30 31 1 0 31 32 1 0 31 33 1 0 30 34 1 0 34 35 2 0 34 36 1 0 36 37 1 0 37 38 1 0 37 39 2 0 36 40 2 0 40 41 1 0 40 42 1 0 42 43 1 1 42 44 1 0 44 45 2 0 44 46 1 0 46 47 2 0 47 48 1 0 9 3 1 0 25 14 1 0 46 26 1 0 47 7 1 0 42 28 1 0 1 49 1 0 1 50 1 0 1 51 1 0 4 52 1 0 6 53 1 0 12 54 1 0 12 55 1 0 12 56 1 0 14 57 1 6 15 58 1 0 15 59 1 0 17 60 1 0 17 61 1 0 17 62 1 0 18 63 1 0 19 64 1 0 20 65 1 6 22 66 1 0 22 67 1 0 22 68 1 0 23 69 1 6 24 70 1 0 24 71 1 0 24 72 1 0 26 73 1 1 27 74 1 0 27 75 1 0 29 76 1 0 30 77 1 6 32 78 1 0 32 79 1 0 32 80 1 0 33 81 1 0 33 82 1 0 33 83 1 0 38 84 1 0 38 85 1 0 41 86 1 0 43 87 1 0 48 88 1 0 M END PDB for NP0005140 (Dactylocycline A)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 -2.420 7.266 -1.272 0.00 0.00 C+0 HETATM 2 O UNK 0 -2.390 5.859 -1.397 0.00 0.00 O+0 HETATM 3 C UNK 0 -1.379 5.120 -0.761 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.429 5.766 -0.027 0.00 0.00 C+0 HETATM 5 C UNK 0 0.621 5.099 0.644 0.00 0.00 C+0 HETATM 6 O UNK 0 1.518 5.816 1.348 0.00 0.00 O+0 HETATM 7 C UNK 0 0.647 3.715 0.521 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.281 3.053 -0.201 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.301 3.762 -0.847 0.00 0.00 C+0 HETATM 10 Cl UNK 0 -2.531 2.949 -1.797 0.00 0.00 Cl+0 HETATM 11 C UNK 0 -0.334 1.552 -0.417 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.251 1.405 -1.928 0.00 0.00 C+0 HETATM 13 O UNK 0 -1.653 1.286 -0.010 0.00 0.00 O+0 HETATM 14 C UNK 0 -2.084 0.006 -0.075 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.367 -0.471 1.339 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.727 -1.145 1.424 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.834 -0.154 1.267 0.00 0.00 C+0 HETATM 18 N UNK 0 -3.834 -1.757 2.732 0.00 0.00 N+0 HETATM 19 O UNK 0 -5.042 -2.363 2.799 0.00 0.00 O+0 HETATM 20 C UNK 0 -3.702 -2.191 0.324 0.00 0.00 C+0 HETATM 21 O UNK 0 -4.763 -3.078 0.426 0.00 0.00 O+0 HETATM 22 C UNK 0 -4.227 -4.348 0.629 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.731 -1.411 -0.968 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.965 -2.270 -1.986 0.00 0.00 C+0 HETATM 25 O UNK 0 -3.138 -0.212 -0.932 0.00 0.00 O+0 HETATM 26 C UNK 0 0.685 0.813 0.334 0.00 0.00 C+0 HETATM 27 C UNK 0 1.498 -0.200 -0.431 0.00 0.00 C+0 HETATM 28 C UNK 0 2.222 -1.122 0.546 0.00 0.00 C+0 HETATM 29 O UNK 0 1.283 -1.470 1.510 0.00 0.00 O+0 HETATM 30 C UNK 0 2.714 -2.307 -0.232 0.00 0.00 C+0 HETATM 31 N UNK 0 2.205 -3.521 0.281 0.00 0.00 N+0 HETATM 32 C UNK 0 0.798 -3.719 0.231 0.00 0.00 C+0 HETATM 33 C UNK 0 2.811 -4.092 1.426 0.00 0.00 C+0 HETATM 34 C UNK 0 4.195 -2.323 -0.417 0.00 0.00 C+0 HETATM 35 O UNK 0 4.875 -3.374 -0.551 0.00 0.00 O+0 HETATM 36 C UNK 0 4.896 -1.053 -0.448 0.00 0.00 C+0 HETATM 37 C UNK 0 6.041 -0.826 -1.348 0.00 0.00 C+0 HETATM 38 N UNK 0 6.469 -1.867 -2.201 0.00 0.00 N+0 HETATM 39 O UNK 0 6.638 0.279 -1.364 0.00 0.00 O+0 HETATM 40 C UNK 0 4.485 -0.091 0.361 0.00 0.00 C+0 HETATM 41 O UNK 0 5.132 1.139 0.358 0.00 0.00 O+0 HETATM 42 C UNK 0 3.330 -0.379 1.250 0.00 0.00 C+0 HETATM 43 O UNK 0 3.715 -1.129 2.356 0.00 0.00 O+0 HETATM 44 C UNK 0 2.748 0.901 1.774 0.00 0.00 C+0 HETATM 45 O UNK 0 3.233 1.327 2.854 0.00 0.00 O+0 HETATM 46 C UNK 0 1.672 1.631 1.075 0.00 0.00 C+0 HETATM 47 C UNK 0 1.680 2.934 1.191 0.00 0.00 C+0 HETATM 48 O UNK 0 2.685 3.565 1.962 0.00 0.00 O+0 HETATM 49 H UNK 0 -1.490 7.690 -1.741 0.00 0.00 H+0 HETATM 50 H UNK 0 -3.293 7.687 -1.772 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.342 7.556 -0.187 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.449 6.854 0.070 0.00 0.00 H+0 HETATM 53 H UNK 0 2.283 5.623 1.864 0.00 0.00 H+0 HETATM 54 H UNK 0 0.679 0.831 -2.166 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.086 0.803 -2.332 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.133 2.369 -2.419 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.264 -0.634 -0.448 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.337 0.354 2.051 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.642 -1.245 1.661 0.00 0.00 H+0 HETATM 60 H UNK 0 -5.218 -0.065 0.225 0.00 0.00 H+0 HETATM 61 H UNK 0 -5.715 -0.376 1.904 0.00 0.00 H+0 HETATM 62 H UNK 0 -4.468 0.866 1.561 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.836 -0.985 3.432 0.00 0.00 H+0 HETATM 64 H UNK 0 -5.668 -1.858 3.406 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.705 -2.713 0.428 0.00 0.00 H+0 HETATM 66 H UNK 0 -5.009 -5.123 0.724 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.526 -4.380 1.486 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.610 -4.662 -0.263 0.00 0.00 H+0 HETATM 69 H UNK 0 -4.789 -1.416 -1.308 0.00 0.00 H+0 HETATM 70 H UNK 0 -2.518 -1.622 -2.782 0.00 0.00 H+0 HETATM 71 H UNK 0 -3.674 -2.950 -2.522 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.171 -2.832 -1.456 0.00 0.00 H+0 HETATM 73 H UNK 0 0.138 0.226 1.141 0.00 0.00 H+0 HETATM 74 H UNK 0 0.972 -0.844 -1.114 0.00 0.00 H+0 HETATM 75 H UNK 0 2.322 0.304 -1.008 0.00 0.00 H+0 HETATM 76 H UNK 0 1.605 -1.301 2.434 0.00 0.00 H+0 HETATM 77 H UNK 0 2.327 -2.256 -1.312 0.00 0.00 H+0 HETATM 78 H UNK 0 0.521 -4.743 -0.130 0.00 0.00 H+0 HETATM 79 H UNK 0 0.318 -3.005 -0.465 0.00 0.00 H+0 HETATM 80 H UNK 0 0.388 -3.583 1.277 0.00 0.00 H+0 HETATM 81 H UNK 0 3.897 -4.345 1.308 0.00 0.00 H+0 HETATM 82 H UNK 0 2.333 -5.118 1.554 0.00 0.00 H+0 HETATM 83 H UNK 0 2.582 -3.588 2.387 0.00 0.00 H+0 HETATM 84 H UNK 0 5.817 -2.292 -2.863 0.00 0.00 H+0 HETATM 85 H UNK 0 7.456 -2.193 -2.145 0.00 0.00 H+0 HETATM 86 H UNK 0 4.906 1.768 -0.395 0.00 0.00 H+0 HETATM 87 H UNK 0 4.487 -0.697 2.772 0.00 0.00 H+0 HETATM 88 H UNK 0 2.494 3.527 2.977 0.00 0.00 H+0 CONECT 1 2 49 50 51 CONECT 2 1 3 CONECT 3 2 4 9 CONECT 4 3 5 52 CONECT 5 4 6 7 CONECT 6 5 53 CONECT 7 5 8 47 CONECT 8 7 9 11 CONECT 9 8 10 3 CONECT 10 9 CONECT 11 8 12 13 26 CONECT 12 11 54 55 56 CONECT 13 11 14 CONECT 14 13 15 25 57 CONECT 15 14 16 58 59 CONECT 16 15 17 18 20 CONECT 17 16 60 61 62 CONECT 18 16 19 63 CONECT 19 18 64 CONECT 20 16 21 23 65 CONECT 21 20 22 CONECT 22 21 66 67 68 CONECT 23 20 24 25 69 CONECT 24 23 70 71 72 CONECT 25 23 14 CONECT 26 11 27 46 73 CONECT 27 26 28 74 75 CONECT 28 27 29 30 42 CONECT 29 28 76 CONECT 30 28 31 34 77 CONECT 31 30 32 33 CONECT 32 31 78 79 80 CONECT 33 31 81 82 83 CONECT 34 30 35 36 CONECT 35 34 CONECT 36 34 37 40 CONECT 37 36 38 39 CONECT 38 37 84 85 CONECT 39 37 CONECT 40 36 41 42 CONECT 41 40 86 CONECT 42 40 43 44 28 CONECT 43 42 87 CONECT 44 42 45 46 CONECT 45 44 CONECT 46 44 47 26 CONECT 47 46 48 7 CONECT 48 47 88 CONECT 49 1 CONECT 50 1 CONECT 51 1 CONECT 52 4 CONECT 53 6 CONECT 54 12 CONECT 55 12 CONECT 56 12 CONECT 57 14 CONECT 58 15 CONECT 59 15 CONECT 60 17 CONECT 61 17 CONECT 62 17 CONECT 63 18 CONECT 64 19 CONECT 65 20 CONECT 66 22 CONECT 67 22 CONECT 68 22 CONECT 69 23 CONECT 70 24 CONECT 71 24 CONECT 72 24 CONECT 73 26 CONECT 74 27 CONECT 75 27 CONECT 76 29 CONECT 77 30 CONECT 78 32 CONECT 79 32 CONECT 80 32 CONECT 81 33 CONECT 82 33 CONECT 83 33 CONECT 84 38 CONECT 85 38 CONECT 86 41 CONECT 87 43 CONECT 88 48 MASTER 0 0 0 0 0 0 0 0 88 0 184 0 END SMILES for NP0005140 (Dactylocycline A)[H]ON([H])[C@@]1(C([H])([H])[H])C([H])([H])[C@]([H])(O[C@]2(C3=C(Cl)C(OC([H])([H])[H])=C([H])C(O[H])=C3C(O[H])=C3C(=O)[C@]4(O[H])C(O[H])=C(C(=O)N([H])[H])C(=O)[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@]4(O[H])C([H])([H])[C@]23[H])C([H])([H])[H])O[C@@]([H])(C([H])([H])[H])[C@]1([H])OC([H])([H])[H] INCHI for NP0005140 (Dactylocycline A)InChI=1S/C31H40ClN3O13/c1-11-26(46-7)28(2,34-44)10-15(47-11)48-29(3)12-9-30(42)23(35(4)5)22(38)18(27(33)41)25(40)31(30,43)24(39)16(12)21(37)17-13(36)8-14(45-6)20(32)19(17)29/h8,11-12,15,23,26,34,36-37,40,42-44H,9-10H2,1-7H3,(H2,33,41)/t11-,12-,15-,23+,26-,28-,29+,30+,31-/m0/s1 3D Structure for NP0005140 (Dactylocycline A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C31H40ClN3O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 698.1200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 697.22497 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (4S,4aR,5aS,6R,12aS)-7-chloro-4-(dimethylamino)-1,4a,10,11,12a-pentahydroxy-6-{[(2S,4S,5R,6S)-4-(hydroxyamino)-5-methoxy-4,6-dimethyloxan-2-yl]oxy}-8-methoxy-6-methyl-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (4S,4aR,5aS,6R,12aS)-7-chloro-4-(dimethylamino)-1,4a,10,11,12a-pentahydroxy-6-{[(2S,4S,5R,6S)-4-(hydroxyamino)-5-methoxy-4,6-dimethyloxan-2-yl]oxy}-8-methoxy-6-methyl-3,12-dioxo-5,5a-dihydro-4H-tetracene-2-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CO[C@H]1[C@H](C)O[C@H](C[C@]1(C)NO)O[C@]1(C)[C@H]2C[C@@]3(O)[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C2=C(O)C2=C1C(Cl)=C(OC)C=C2O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C31H40ClN3O13/c1-11-26(46-7)28(2,34-44)10-15(47-11)48-29(3)12-9-30(42)23(35(4)5)22(38)18(27(33)41)25(40)31(30,43)24(39)16(12)21(37)17-13(36)8-14(45-6)20(32)19(17)29/h8,11-12,15,23,26,34,36-37,40,42-44H,9-10H2,1-7H3,(H2,33,41)/t11-,12-,15-,23+,26-,28-,29+,30+,31-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | TUXHICHKDSJQIG-XKPXZWBCSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA017120 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78438319 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 54691827 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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