Showing NP-Card for Lynamicin G (NP0013117)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 22:34:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:13:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0013117 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Lynamicin G | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Lynamicin G is found in Streptomyces. Based on a literature review very few articles have been published on 2,5-dimethyl 3,4-bis(5-chloro-1H-indol-3-yl)-1-methyl-1H-pyrrole-2,5-dicarboxylate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0013117 (Lynamicin G)Mrv1652306242119333D 53 57 0 0 0 0 999 V2000 3.2965 -3.6869 1.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3174 -2.8063 1.2401 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9862 -3.1631 1.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6745 -4.3535 1.2238 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 -2.2192 0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2424 -0.8937 0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5041 -0.2127 0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7123 -0.4718 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6682 0.3612 0.1243 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1270 1.1904 1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6666 2.2452 1.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9034 2.9743 2.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5759 2.6632 2.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5860 3.5732 3.9874 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 1.6058 2.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8005 0.8706 1.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9482 -0.3647 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1656 1.0115 -0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0286 1.9115 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0017 3.0928 -0.5340 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1282 2.9946 -1.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7605 3.9630 -2.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1647 3.6626 -3.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6944 2.3912 -3.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8639 2.0241 -4.7283 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3131 1.4173 -2.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5945 1.7237 -1.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8914 -1.3749 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2825 -1.2072 -0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7174 -0.0834 -0.9056 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2370 -2.2121 -0.5033 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5775 -2.0187 -0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2943 -2.5117 0.2851 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8665 -3.8272 0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0231 -3.1502 2.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8095 -4.1525 0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8091 -4.4454 2.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8300 -1.2638 -0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6666 0.3886 -0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7017 2.5322 1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3049 3.7997 3.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0358 1.3403 2.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6372 1.6527 0.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5705 3.9197 -0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1696 4.9620 -2.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4658 4.4038 -4.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7227 0.4309 -2.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7342 -2.5656 -1.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8293 -0.9636 -1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2347 -2.4946 -0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7869 -4.1844 1.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2107 -4.5233 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8660 -3.9556 0.0737 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 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 6 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 17 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 28 33 1 0 0 0 0 33 34 1 0 0 0 0 33 5 1 0 0 0 0 16 7 1 0 0 0 0 27 18 1 0 0 0 0 16 10 1 0 0 0 0 27 21 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 15 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 26 47 1 0 0 0 0 32 48 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 34 51 1 0 0 0 0 34 52 1 0 0 0 0 34 53 1 0 0 0 0 M END 3D MOL for NP0013117 (Lynamicin G)RDKit 3D 53 57 0 0 0 0 0 0 0 0999 V2000 3.2965 -3.6869 1.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3174 -2.8063 1.2401 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9862 -3.1631 1.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6745 -4.3535 1.2238 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 -2.2192 0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2424 -0.8937 0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5041 -0.2127 0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7123 -0.4718 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6682 0.3612 0.1243 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1270 1.1904 1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6666 2.2452 1.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9034 2.9743 2.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5759 2.6632 2.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5860 3.5732 3.9874 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 1.6058 2.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8005 0.8706 1.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9482 -0.3647 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1656 1.0115 -0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0286 1.9115 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0017 3.0928 -0.5340 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1282 2.9946 -1.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7605 3.9630 -2.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1647 3.6626 -3.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6944 2.3912 -3.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8639 2.0241 -4.7283 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3131 1.4173 -2.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5945 1.7237 -1.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8914 -1.3749 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2825 -1.2072 -0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7174 -0.0834 -0.9056 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2370 -2.2121 -0.5033 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5775 -2.0187 -0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2943 -2.5117 0.2851 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8665 -3.8272 0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0231 -3.1502 2.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8095 -4.1525 0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8091 -4.4454 2.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8300 -1.2638 -0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6666 0.3886 -0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7017 2.5322 1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3049 3.7997 3.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0358 1.3403 2.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6372 1.6527 0.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5705 3.9197 -0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1696 4.9620 -2.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4658 4.4038 -4.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7227 0.4309 -2.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7342 -2.5656 -1.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8293 -0.9636 -1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2347 -2.4946 -0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7869 -4.1844 1.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2107 -4.5233 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8660 -3.9556 0.0737 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 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 6 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 17 28 2 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 28 33 1 0 33 34 1 0 33 5 1 0 16 7 1 0 27 18 1 0 16 10 1 0 27 21 1 0 1 35 1 0 1 36 1 0 1 37 1 0 8 38 1 0 9 39 1 0 11 40 1 0 12 41 1 0 15 42 1 0 19 43 1 0 20 44 1 0 22 45 1 0 23 46 1 0 26 47 1 0 32 48 1 0 32 49 1 0 32 50 1 0 34 51 1 0 34 52 1 0 34 53 1 0 M END 3D SDF for NP0013117 (Lynamicin G)Mrv1652306242119333D 53 57 0 0 0 0 999 V2000 3.2965 -3.6869 1.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3174 -2.8063 1.2401 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9862 -3.1631 1.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6745 -4.3535 1.2238 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 -2.2192 0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2424 -0.8937 0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5041 -0.2127 0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7123 -0.4718 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6682 0.3612 0.1243 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1270 1.1904 1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6666 2.2452 1.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9034 2.9743 2.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5759 2.6632 2.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5860 3.5732 3.9874 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 1.6058 2.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8005 0.8706 1.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9482 -0.3647 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1656 1.0115 -0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0286 1.9115 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0017 3.0928 -0.5340 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1282 2.9946 -1.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7605 3.9630 -2.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1647 3.6626 -3.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6944 2.3912 -3.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8639 2.0241 -4.7283 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3131 1.4173 -2.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5945 1.7237 -1.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8914 -1.3749 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2825 -1.2072 -0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7174 -0.0834 -0.9056 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2370 -2.2121 -0.5033 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5775 -2.0187 -0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2943 -2.5117 0.2851 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8665 -3.8272 0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0231 -3.1502 2.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8095 -4.1525 0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8091 -4.4454 2.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8300 -1.2638 -0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6666 0.3886 -0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7017 2.5322 1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3049 3.7997 3.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0358 1.3403 2.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6372 1.6527 0.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5705 3.9197 -0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1696 4.9620 -2.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4658 4.4038 -4.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7227 0.4309 -2.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7342 -2.5656 -1.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8293 -0.9636 -1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2347 -2.4946 -0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7869 -4.1844 1.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2107 -4.5233 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8660 -3.9556 0.0737 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 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 6 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 17 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 28 33 1 0 0 0 0 33 34 1 0 0 0 0 33 5 1 0 0 0 0 16 7 1 0 0 0 0 27 18 1 0 0 0 0 16 10 1 0 0 0 0 27 21 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 15 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 26 47 1 0 0 0 0 32 48 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 34 51 1 0 0 0 0 34 52 1 0 0 0 0 34 53 1 0 0 0 0 M END > <DATABASE_ID> NP0013117 > <DATABASE_NAME> NP-MRD > <SMILES> [H]N1C([H])=C(C2=C([H])C(Cl)=C([H])C([H])=C12)C1=C(N(C(C(=O)OC([H])([H])[H])=C1C1=C([H])N([H])C2=C([H])C([H])=C(Cl)C([H])=C12)C([H])([H])[H])C(=O)OC([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C25H19Cl2N3O4/c1-30-22(24(31)33-2)20(16-10-28-18-6-4-12(26)8-14(16)18)21(23(30)25(32)34-3)17-11-29-19-7-5-13(27)9-15(17)19/h4-11,28-29H,1-3H3 > <INCHI_KEY> HDSWTZRUKHSYDF-UHFFFAOYSA-N > <FORMULA> C25H19Cl2N3O4 > <MOLECULAR_WEIGHT> 496.34 > <EXACT_MASS> 495.0752615 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 53 > <JCHEM_AVERAGE_POLARIZABILITY> 50.21310126161349 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2,5-dimethyl 3,4-bis(5-chloro-1H-indol-3-yl)-1-methyl-1H-pyrrole-2,5-dicarboxylate > <ALOGPS_LOGP> 5.47 > <JCHEM_LOGP> 5.8238262323333325 > <ALOGPS_LOGS> -6.03 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 15.285426590958163 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.676773199174765 > <JCHEM_PKA_STRONGEST_BASIC> -6.846850648100805 > <JCHEM_POLAR_SURFACE_AREA> 89.11000000000001 > <JCHEM_REFRACTIVITY> 131.57410000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.65e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> 2,5-dimethyl 3,4-bis(5-chloro-1H-indol-3-yl)-1-methylpyrrole-2,5-dicarboxylate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0013117 (Lynamicin G)RDKit 3D 53 57 0 0 0 0 0 0 0 0999 V2000 3.2965 -3.6869 1.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3174 -2.8063 1.2401 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9862 -3.1631 1.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6745 -4.3535 1.2238 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 -2.2192 0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2424 -0.8937 0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5041 -0.2127 0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7123 -0.4718 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6682 0.3612 0.1243 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1270 1.1904 1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6666 2.2452 1.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9034 2.9743 2.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5759 2.6632 2.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5860 3.5732 3.9874 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 1.6058 2.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8005 0.8706 1.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9482 -0.3647 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1656 1.0115 -0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0286 1.9115 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0017 3.0928 -0.5340 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1282 2.9946 -1.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7605 3.9630 -2.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1647 3.6626 -3.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6944 2.3912 -3.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8639 2.0241 -4.7283 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3131 1.4173 -2.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5945 1.7237 -1.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8914 -1.3749 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2825 -1.2072 -0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7174 -0.0834 -0.9056 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2370 -2.2121 -0.5033 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5775 -2.0187 -0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2943 -2.5117 0.2851 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8665 -3.8272 0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0231 -3.1502 2.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8095 -4.1525 0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8091 -4.4454 2.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8300 -1.2638 -0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6666 0.3886 -0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7017 2.5322 1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3049 3.7997 3.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0358 1.3403 2.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6372 1.6527 0.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5705 3.9197 -0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1696 4.9620 -2.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4658 4.4038 -4.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7227 0.4309 -2.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7342 -2.5656 -1.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8293 -0.9636 -1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2347 -2.4946 -0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7869 -4.1844 1.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2107 -4.5233 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8660 -3.9556 0.0737 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 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 6 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 17 28 2 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 28 33 1 0 33 34 1 0 33 5 1 0 16 7 1 0 27 18 1 0 16 10 1 0 27 21 1 0 1 35 1 0 1 36 1 0 1 37 1 0 8 38 1 0 9 39 1 0 11 40 1 0 12 41 1 0 15 42 1 0 19 43 1 0 20 44 1 0 22 45 1 0 23 46 1 0 26 47 1 0 32 48 1 0 32 49 1 0 32 50 1 0 34 51 1 0 34 52 1 0 34 53 1 0 M END PDB for NP0013117 (Lynamicin G)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 3.297 -3.687 1.698 0.00 0.00 C+0 HETATM 2 O UNK 0 2.317 -2.806 1.240 0.00 0.00 O+0 HETATM 3 C UNK 0 0.986 -3.163 1.004 0.00 0.00 C+0 HETATM 4 O UNK 0 0.675 -4.354 1.224 0.00 0.00 O+0 HETATM 5 C UNK 0 -0.001 -2.219 0.528 0.00 0.00 C+0 HETATM 6 C UNK 0 0.242 -0.894 0.260 0.00 0.00 C+0 HETATM 7 C UNK 0 1.504 -0.213 0.399 0.00 0.00 C+0 HETATM 8 C UNK 0 2.712 -0.472 -0.254 0.00 0.00 C+0 HETATM 9 N UNK 0 3.668 0.361 0.124 0.00 0.00 N+0 HETATM 10 C UNK 0 3.127 1.190 1.031 0.00 0.00 C+0 HETATM 11 C UNK 0 3.667 2.245 1.749 0.00 0.00 C+0 HETATM 12 C UNK 0 2.903 2.974 2.648 0.00 0.00 C+0 HETATM 13 C UNK 0 1.576 2.663 2.852 0.00 0.00 C+0 HETATM 14 Cl UNK 0 0.586 3.573 3.987 0.00 0.00 Cl+0 HETATM 15 C UNK 0 1.067 1.606 2.121 0.00 0.00 C+0 HETATM 16 C UNK 0 1.801 0.871 1.227 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.948 -0.365 -0.162 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.166 1.012 -0.555 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.029 1.912 0.064 0.00 0.00 C+0 HETATM 20 N UNK 0 -2.002 3.093 -0.534 0.00 0.00 N+0 HETATM 21 C UNK 0 -1.128 2.995 -1.550 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.761 3.963 -2.461 0.00 0.00 C+0 HETATM 23 C UNK 0 0.165 3.663 -3.444 0.00 0.00 C+0 HETATM 24 C UNK 0 0.694 2.391 -3.480 0.00 0.00 C+0 HETATM 25 Cl UNK 0 1.864 2.024 -4.728 0.00 0.00 Cl+0 HETATM 26 C UNK 0 0.313 1.417 -2.550 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.595 1.724 -1.591 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.891 -1.375 -0.142 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.283 -1.207 -0.521 0.00 0.00 C+0 HETATM 30 O UNK 0 -3.717 -0.083 -0.906 0.00 0.00 O+0 HETATM 31 O UNK 0 -4.237 -2.212 -0.503 0.00 0.00 O+0 HETATM 32 C UNK 0 -5.577 -2.019 -0.877 0.00 0.00 C+0 HETATM 33 N UNK 0 -1.294 -2.512 0.285 0.00 0.00 N+0 HETATM 34 C UNK 0 -1.867 -3.827 0.469 0.00 0.00 C+0 HETATM 35 H UNK 0 4.023 -3.150 2.346 0.00 0.00 H+0 HETATM 36 H UNK 0 3.809 -4.152 0.815 0.00 0.00 H+0 HETATM 37 H UNK 0 2.809 -4.445 2.331 0.00 0.00 H+0 HETATM 38 H UNK 0 2.830 -1.264 -0.979 0.00 0.00 H+0 HETATM 39 H UNK 0 4.667 0.389 -0.207 0.00 0.00 H+0 HETATM 40 H UNK 0 4.702 2.532 1.629 0.00 0.00 H+0 HETATM 41 H UNK 0 3.305 3.800 3.217 0.00 0.00 H+0 HETATM 42 H UNK 0 0.036 1.340 2.259 0.00 0.00 H+0 HETATM 43 H UNK 0 -2.637 1.653 0.929 0.00 0.00 H+0 HETATM 44 H UNK 0 -2.571 3.920 -0.238 0.00 0.00 H+0 HETATM 45 H UNK 0 -1.170 4.962 -2.442 0.00 0.00 H+0 HETATM 46 H UNK 0 0.466 4.404 -4.165 0.00 0.00 H+0 HETATM 47 H UNK 0 0.723 0.431 -2.576 0.00 0.00 H+0 HETATM 48 H UNK 0 -5.734 -2.566 -1.831 0.00 0.00 H+0 HETATM 49 H UNK 0 -5.829 -0.964 -1.075 0.00 0.00 H+0 HETATM 50 H UNK 0 -6.235 -2.495 -0.125 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.787 -4.184 1.515 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.211 -4.523 -0.127 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.866 -3.956 0.074 0.00 0.00 H+0 CONECT 1 2 35 36 37 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 33 CONECT 6 5 7 17 CONECT 7 6 8 16 CONECT 8 7 9 38 CONECT 9 8 10 39 CONECT 10 9 11 16 CONECT 11 10 12 40 CONECT 12 11 13 41 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 42 CONECT 16 15 7 10 CONECT 17 6 18 28 CONECT 18 17 19 27 CONECT 19 18 20 43 CONECT 20 19 21 44 CONECT 21 20 22 27 CONECT 22 21 23 45 CONECT 23 22 24 46 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 47 CONECT 27 26 18 21 CONECT 28 17 29 33 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 CONECT 32 31 48 49 50 CONECT 33 28 34 5 CONECT 34 33 51 52 53 CONECT 35 1 CONECT 36 1 CONECT 37 1 CONECT 38 8 CONECT 39 9 CONECT 40 11 CONECT 41 12 CONECT 42 15 CONECT 43 19 CONECT 44 20 CONECT 45 22 CONECT 46 23 CONECT 47 26 CONECT 48 32 CONECT 49 32 CONECT 50 32 CONECT 51 34 CONECT 52 34 CONECT 53 34 MASTER 0 0 0 0 0 0 0 0 53 0 114 0 END SMILES for NP0013117 (Lynamicin G)[H]N1C([H])=C(C2=C([H])C(Cl)=C([H])C([H])=C12)C1=C(N(C(C(=O)OC([H])([H])[H])=C1C1=C([H])N([H])C2=C([H])C([H])=C(Cl)C([H])=C12)C([H])([H])[H])C(=O)OC([H])([H])[H] INCHI for NP0013117 (Lynamicin G)InChI=1S/C25H19Cl2N3O4/c1-30-22(24(31)33-2)20(16-10-28-18-6-4-12(26)8-14(16)18)21(23(30)25(32)34-3)17-11-29-19-7-5-13(27)9-15(17)19/h4-11,28-29H,1-3H3 3D Structure for NP0013117 (Lynamicin G) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C25H19Cl2N3O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 496.3400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 495.07526 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2,5-dimethyl 3,4-bis(5-chloro-1H-indol-3-yl)-1-methyl-1H-pyrrole-2,5-dicarboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 2,5-dimethyl 3,4-bis(5-chloro-1H-indol-3-yl)-1-methylpyrrole-2,5-dicarboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC(=O)C1=C(C2=CNC3=C2C=C(Cl)C=C3)C(C2=CNC3=C2C=C(Cl)C=C3)=C(N1C)C(=O)OC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C25H19Cl2N3O4/c1-30-22(24(31)33-2)20(16-10-28-18-6-4-12(26)8-14(16)18)21(23(30)25(32)34-3)17-11-29-19-7-5-13(27)9-15(17)19/h4-11,28-29H,1-3H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | HDSWTZRUKHSYDF-UHFFFAOYSA-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 | NPA011378 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 58114436 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 118712025 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |