Showing NP-Card for Zincphyrin (NP0022934)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 08:05:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:40:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0022934 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Zincphyrin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Zincphyrin is found in Streptomyces. It was first documented in 1993 (PMID: 8436554). Based on a literature review very few articles have been published on zinc(2+) ion 3-[10,14,19-tris(2-carboxyethyl)-5,9,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]Tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaen-4-yl]propanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0022934 (Zincphyrin)Mrv1652307042108123D 87 90 0 0 0 0 999 V2000 -3.3768 -4.1745 -2.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9767 -3.0063 -1.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7607 -2.0111 -1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1817 -1.6908 -1.2531 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0576 -2.6365 -1.9320 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2844 -3.9395 -1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8032 -4.1633 -0.1540 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0157 -4.9362 -1.9026 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 -1.1143 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2210 0.0560 0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5493 1.2544 0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2227 1.3980 0.5601 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9150 2.6895 0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4334 3.0796 0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5034 2.2472 0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7317 0.9355 0.5517 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8483 0.6332 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4207 -0.6470 -0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5608 -1.7926 -0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3371 -1.8416 -1.1438 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8187 -3.0310 -0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4693 -3.5612 -0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6491 -2.7966 -0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6630 -1.6625 -0.1348 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7400 -3.7304 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6597 -5.0853 0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8306 -2.9503 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0839 -3.3308 0.8914 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1330 -2.4832 2.1529 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3412 -2.8079 2.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -3.7450 2.5364 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 -2.1255 4.0784 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3278 1.7513 -0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5306 1.9252 -1.6924 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8162 1.9433 -0.9432 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9228 2.1232 -1.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6780 2.2607 -3.1127 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2332 2.1404 -1.4693 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4993 2.7627 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7049 4.1691 -0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1911 3.4621 0.8502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1841 4.9134 1.0779 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4227 5.6197 1.4199 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0677 5.1778 2.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5314 4.3120 3.4128 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2796 5.7107 3.0895 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1569 2.6205 0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6344 2.8359 0.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Zn 0 2 0 0 0 15 0 0 0 0 0 0 -3.7198 -5.0374 -1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3809 -4.5354 -2.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9294 -3.8425 -3.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6036 -1.4684 -0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2616 -0.6888 -1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9041 -2.7964 -3.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0973 -2.0981 -1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7860 -5.9248 -1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2268 0.0025 0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 4.0993 1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1480 0.2712 1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4713 -0.8049 -0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8780 -1.1021 -1.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6638 -4.5942 -1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5940 -5.6161 0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5660 -4.8763 1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7470 -5.5743 0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9543 -3.0369 0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0696 -4.3930 1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2314 -1.4003 1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2492 -2.6360 2.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6512 -1.8050 4.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4502 2.8116 -2.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5132 1.0446 -2.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8093 2.8493 -0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0012 1.0292 -0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9444 2.7525 -1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5137 4.2328 -2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7447 4.4361 -0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0582 4.8765 -0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6851 5.4464 0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4320 5.0726 1.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0941 6.7264 1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1179 5.7917 0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7073 5.5384 3.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0244 2.6867 1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0763 2.0381 0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9528 3.7674 0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 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 21 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 17 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 33 39 1 0 0 0 0 39 40 1 0 0 0 0 13 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 41 47 2 0 0 0 0 47 48 1 0 0 0 0 23 2 1 0 0 0 0 24 9 1 0 0 0 0 47 11 1 0 0 0 0 39 15 2 0 0 0 0 27 19 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 4 53 1 0 0 0 0 4 54 1 0 0 0 0 5 55 1 0 0 0 0 5 56 1 0 0 0 0 8 57 1 0 0 0 0 10 58 1 0 0 0 0 14 59 1 0 0 0 0 16 60 1 0 0 0 0 18 61 1 0 0 0 0 20 62 1 0 0 0 0 22 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 32 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 38 76 1 0 0 0 0 40 77 1 0 0 0 0 40 78 1 0 0 0 0 40 79 1 0 0 0 0 42 80 1 0 0 0 0 42 81 1 0 0 0 0 43 82 1 0 0 0 0 43 83 1 0 0 0 0 46 84 1 0 0 0 0 48 85 1 0 0 0 0 48 86 1 0 0 0 0 48 87 1 0 0 0 0 M CHG 1 49 2 M END 3D MOL for NP0022934 (Zincphyrin)RDKit 3D 87 90 0 0 0 0 0 0 0 0999 V2000 -3.3768 -4.1745 -2.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9767 -3.0063 -1.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7607 -2.0111 -1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1817 -1.6908 -1.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0576 -2.6365 -1.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2844 -3.9395 -1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8032 -4.1633 -0.1540 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0157 -4.9362 -1.9026 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 -1.1143 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2210 0.0560 0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5493 1.2544 0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2227 1.3980 0.5601 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9150 2.6895 0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4334 3.0796 0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5034 2.2472 0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7317 0.9355 0.5517 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8483 0.6332 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4207 -0.6470 -0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5608 -1.7926 -0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3371 -1.8416 -1.1438 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8187 -3.0310 -0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4693 -3.5612 -0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6491 -2.7966 -0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6630 -1.6625 -0.1348 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7400 -3.7304 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6597 -5.0853 0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8306 -2.9503 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0839 -3.3308 0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1330 -2.4832 2.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3412 -2.8079 2.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -3.7450 2.5364 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 -2.1255 4.0784 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3278 1.7513 -0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5306 1.9252 -1.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8162 1.9433 -0.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9228 2.1232 -1.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6780 2.2607 -3.1127 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2332 2.1404 -1.4693 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4993 2.7627 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7049 4.1691 -0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1911 3.4621 0.8502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1841 4.9134 1.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4227 5.6197 1.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0677 5.1778 2.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5314 4.3120 3.4128 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2796 5.7107 3.0895 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1569 2.6205 0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6344 2.8359 0.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Zn 0 0 0 0 0 15 0 0 0 0 0 0 -3.7198 -5.0374 -1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3809 -4.5354 -2.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9294 -3.8425 -3.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6036 -1.4684 -0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2616 -0.6888 -1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9041 -2.7964 -3.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0973 -2.0981 -1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7860 -5.9248 -1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2268 0.0025 0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 4.0993 1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1480 0.2712 1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4713 -0.8049 -0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8780 -1.1021 -1.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6638 -4.5942 -1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5940 -5.6161 0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5660 -4.8763 1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7470 -5.5743 0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9543 -3.0369 0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0696 -4.3930 1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2314 -1.4003 1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2492 -2.6360 2.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6512 -1.8050 4.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4502 2.8116 -2.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5132 1.0446 -2.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8093 2.8493 -0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0012 1.0292 -0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9444 2.7525 -1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5137 4.2328 -2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7447 4.4361 -0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0582 4.8765 -0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6851 5.4464 0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4320 5.0726 1.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0941 6.7264 1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1179 5.7917 0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7073 5.5384 3.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0244 2.6867 1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0763 2.0381 0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9528 3.7674 0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 3 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 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 21 25 1 0 25 26 1 0 25 27 2 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 17 33 2 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 33 39 1 0 39 40 1 0 13 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 41 47 2 0 47 48 1 0 23 2 1 0 24 9 1 0 47 11 1 0 39 15 2 0 27 19 1 0 1 50 1 0 1 51 1 0 1 52 1 0 4 53 1 0 4 54 1 0 5 55 1 0 5 56 1 0 8 57 1 0 10 58 1 0 14 59 1 0 16 60 1 0 18 61 1 0 20 62 1 0 22 63 1 0 26 64 1 0 26 65 1 0 26 66 1 0 28 67 1 0 28 68 1 0 29 69 1 0 29 70 1 0 32 71 1 0 34 72 1 0 34 73 1 0 35 74 1 0 35 75 1 0 38 76 1 0 40 77 1 0 40 78 1 0 40 79 1 0 42 80 1 0 42 81 1 0 43 82 1 0 43 83 1 0 46 84 1 0 48 85 1 0 48 86 1 0 48 87 1 0 M CHG 1 49 2 M END 3D SDF for NP0022934 (Zincphyrin)Mrv1652307042108123D 87 90 0 0 0 0 999 V2000 -3.3768 -4.1745 -2.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9767 -3.0063 -1.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7607 -2.0111 -1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1817 -1.6908 -1.2531 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0576 -2.6365 -1.9320 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2844 -3.9395 -1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8032 -4.1633 -0.1540 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0157 -4.9362 -1.9026 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 -1.1143 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2210 0.0560 0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5493 1.2544 0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2227 1.3980 0.5601 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9150 2.6895 0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4334 3.0796 0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5034 2.2472 0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7317 0.9355 0.5517 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8483 0.6332 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4207 -0.6470 -0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5608 -1.7926 -0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3371 -1.8416 -1.1438 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8187 -3.0310 -0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4693 -3.5612 -0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6491 -2.7966 -0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6630 -1.6625 -0.1348 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7400 -3.7304 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6597 -5.0853 0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8306 -2.9503 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0839 -3.3308 0.8914 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1330 -2.4832 2.1529 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3412 -2.8079 2.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -3.7450 2.5364 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 -2.1255 4.0784 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3278 1.7513 -0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5306 1.9252 -1.6924 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8162 1.9433 -0.9432 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9228 2.1232 -1.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6780 2.2607 -3.1127 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2332 2.1404 -1.4693 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4993 2.7627 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7049 4.1691 -0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1911 3.4621 0.8502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1841 4.9134 1.0779 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4227 5.6197 1.4199 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0677 5.1778 2.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5314 4.3120 3.4128 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2796 5.7107 3.0895 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1569 2.6205 0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6344 2.8359 0.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Zn 0 2 0 0 0 15 0 0 0 0 0 0 -3.7198 -5.0374 -1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3809 -4.5354 -2.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9294 -3.8425 -3.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6036 -1.4684 -0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2616 -0.6888 -1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9041 -2.7964 -3.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0973 -2.0981 -1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7860 -5.9248 -1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2268 0.0025 0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 4.0993 1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1480 0.2712 1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4713 -0.8049 -0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8780 -1.1021 -1.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6638 -4.5942 -1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5940 -5.6161 0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5660 -4.8763 1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7470 -5.5743 0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9543 -3.0369 0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0696 -4.3930 1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2314 -1.4003 1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2492 -2.6360 2.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6512 -1.8050 4.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4502 2.8116 -2.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5132 1.0446 -2.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8093 2.8493 -0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0012 1.0292 -0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9444 2.7525 -1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5137 4.2328 -2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7447 4.4361 -0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0582 4.8765 -0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6851 5.4464 0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4320 5.0726 1.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0941 6.7264 1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1179 5.7917 0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7073 5.5384 3.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0244 2.6867 1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0763 2.0381 0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9528 3.7674 0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 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 21 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 17 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 33 39 1 0 0 0 0 39 40 1 0 0 0 0 13 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 41 47 2 0 0 0 0 47 48 1 0 0 0 0 23 2 1 0 0 0 0 24 9 1 0 0 0 0 47 11 1 0 0 0 0 39 15 2 0 0 0 0 27 19 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 4 53 1 0 0 0 0 4 54 1 0 0 0 0 5 55 1 0 0 0 0 5 56 1 0 0 0 0 8 57 1 0 0 0 0 10 58 1 0 0 0 0 14 59 1 0 0 0 0 16 60 1 0 0 0 0 18 61 1 0 0 0 0 20 62 1 0 0 0 0 22 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 32 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 38 76 1 0 0 0 0 40 77 1 0 0 0 0 40 78 1 0 0 0 0 40 79 1 0 0 0 0 42 80 1 0 0 0 0 42 81 1 0 0 0 0 43 82 1 0 0 0 0 43 83 1 0 0 0 0 46 84 1 0 0 0 0 48 85 1 0 0 0 0 48 86 1 0 0 0 0 48 87 1 0 0 0 0 M CHG 1 49 2 M END > <DATABASE_ID> NP0022934 > <DATABASE_NAME> NP-MRD > <SMILES> [Zn++].[H]OC(=O)C([H])([H])C([H])([H])C1=C(C2=N\C\1=C([H])/C1=N/C(=C([H])\C3=C(C(=C(N3[H])\C([H])=C3/N([H])/C(=C\2/[H])C(=C3C([H])([H])C([H])([H])C(=O)O[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)O[H])C([H])([H])[H])/C(=C1C([H])([H])[H])C([H])([H])C([H])([H])C(=O)O[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C36H38N4O8.Zn/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29;/h13-16,38,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48);/q;+2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; > <INCHI_KEY> CLECSKMXEYBKMO-RGGAHWMASA-N > <FORMULA> C36H38N4O8Zn > <MOLECULAR_WEIGHT> 720.1 > <EXACT_MASS> 718.197009 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 87 > <JCHEM_AVERAGE_POLARIZABILITY> 73.1329748290409 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 2 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> zinc(2+) ion 3-[10,14,19-tris(2-carboxyethyl)-5,9,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaen-4-yl]propanoic acid > <ALOGPS_LOGP> 2.53 > <JCHEM_LOGP> 5.239823205026806 > <ALOGPS_LOGS> -4.33 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> -4 > <JCHEM_PKA> 3.819893088517334 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.4193955832555525 > <JCHEM_PKA_STRONGEST_BASIC> 5.113859562506114 > <JCHEM_POLAR_SURFACE_AREA> 206.55999999999995 > <JCHEM_REFRACTIVITY> 176.2558000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 12 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.07e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> zinc(2+) ion 3-[10,14,19-tris(2-carboxyethyl)-5,9,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaen-4-yl]propanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0022934 (Zincphyrin)RDKit 3D 87 90 0 0 0 0 0 0 0 0999 V2000 -3.3768 -4.1745 -2.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9767 -3.0063 -1.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7607 -2.0111 -1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1817 -1.6908 -1.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0576 -2.6365 -1.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2844 -3.9395 -1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8032 -4.1633 -0.1540 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0157 -4.9362 -1.9026 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 -1.1143 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2210 0.0560 0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5493 1.2544 0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2227 1.3980 0.5601 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9150 2.6895 0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4334 3.0796 0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5034 2.2472 0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7317 0.9355 0.5517 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8483 0.6332 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4207 -0.6470 -0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5608 -1.7926 -0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3371 -1.8416 -1.1438 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8187 -3.0310 -0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4693 -3.5612 -0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6491 -2.7966 -0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6630 -1.6625 -0.1348 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7400 -3.7304 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6597 -5.0853 0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8306 -2.9503 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0839 -3.3308 0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1330 -2.4832 2.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3412 -2.8079 2.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -3.7450 2.5364 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 -2.1255 4.0784 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3278 1.7513 -0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5306 1.9252 -1.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8162 1.9433 -0.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9228 2.1232 -1.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6780 2.2607 -3.1127 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2332 2.1404 -1.4693 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4993 2.7627 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7049 4.1691 -0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1911 3.4621 0.8502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1841 4.9134 1.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4227 5.6197 1.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0677 5.1778 2.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5314 4.3120 3.4128 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2796 5.7107 3.0895 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1569 2.6205 0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6344 2.8359 0.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Zn 0 0 0 0 0 15 0 0 0 0 0 0 -3.7198 -5.0374 -1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3809 -4.5354 -2.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9294 -3.8425 -3.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6036 -1.4684 -0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2616 -0.6888 -1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9041 -2.7964 -3.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0973 -2.0981 -1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7860 -5.9248 -1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2268 0.0025 0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 4.0993 1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1480 0.2712 1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4713 -0.8049 -0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8780 -1.1021 -1.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6638 -4.5942 -1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5940 -5.6161 0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5660 -4.8763 1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7470 -5.5743 0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9543 -3.0369 0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0696 -4.3930 1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2314 -1.4003 1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2492 -2.6360 2.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6512 -1.8050 4.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4502 2.8116 -2.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5132 1.0446 -2.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8093 2.8493 -0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0012 1.0292 -0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9444 2.7525 -1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5137 4.2328 -2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7447 4.4361 -0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0582 4.8765 -0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6851 5.4464 0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4320 5.0726 1.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0941 6.7264 1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1179 5.7917 0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7073 5.5384 3.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0244 2.6867 1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0763 2.0381 0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9528 3.7674 0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 3 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 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 21 25 1 0 25 26 1 0 25 27 2 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 17 33 2 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 33 39 1 0 39 40 1 0 13 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 41 47 2 0 47 48 1 0 23 2 1 0 24 9 1 0 47 11 1 0 39 15 2 0 27 19 1 0 1 50 1 0 1 51 1 0 1 52 1 0 4 53 1 0 4 54 1 0 5 55 1 0 5 56 1 0 8 57 1 0 10 58 1 0 14 59 1 0 16 60 1 0 18 61 1 0 20 62 1 0 22 63 1 0 26 64 1 0 26 65 1 0 26 66 1 0 28 67 1 0 28 68 1 0 29 69 1 0 29 70 1 0 32 71 1 0 34 72 1 0 34 73 1 0 35 74 1 0 35 75 1 0 38 76 1 0 40 77 1 0 40 78 1 0 40 79 1 0 42 80 1 0 42 81 1 0 43 82 1 0 43 83 1 0 46 84 1 0 48 85 1 0 48 86 1 0 48 87 1 0 M CHG 1 49 2 M END PDB for NP0022934 (Zincphyrin)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -3.377 -4.175 -2.237 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.977 -3.006 -1.373 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.761 -2.011 -1.015 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.182 -1.691 -1.253 0.00 0.00 C+0 HETATM 5 C UNK 0 -6.058 -2.636 -1.932 0.00 0.00 C+0 HETATM 6 C UNK 0 -6.284 -3.939 -1.290 0.00 0.00 C+0 HETATM 7 O UNK 0 -5.803 -4.163 -0.154 0.00 0.00 O+0 HETATM 8 O UNK 0 -7.016 -4.936 -1.903 0.00 0.00 O+0 HETATM 9 C UNK 0 -2.858 -1.114 -0.181 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.221 0.056 0.449 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.549 1.254 0.571 0.00 0.00 C+0 HETATM 12 N UNK 0 -1.223 1.398 0.560 0.00 0.00 N+0 HETATM 13 C UNK 0 -0.915 2.689 0.721 0.00 0.00 C+0 HETATM 14 C UNK 0 0.433 3.080 0.738 0.00 0.00 C+0 HETATM 15 C UNK 0 1.503 2.247 0.345 0.00 0.00 C+0 HETATM 16 N UNK 0 1.732 0.936 0.552 0.00 0.00 N+0 HETATM 17 C UNK 0 2.848 0.633 -0.165 0.00 0.00 C+0 HETATM 18 C UNK 0 3.421 -0.647 -0.435 0.00 0.00 C+0 HETATM 19 C UNK 0 2.561 -1.793 -0.568 0.00 0.00 C+0 HETATM 20 N UNK 0 1.337 -1.842 -1.144 0.00 0.00 N+0 HETATM 21 C UNK 0 0.819 -3.031 -0.775 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.469 -3.561 -0.948 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.649 -2.797 -0.822 0.00 0.00 C+0 HETATM 24 N UNK 0 -1.663 -1.663 -0.135 0.00 0.00 N+0 HETATM 25 C UNK 0 1.740 -3.730 0.020 0.00 0.00 C+0 HETATM 26 C UNK 0 1.660 -5.085 0.655 0.00 0.00 C+0 HETATM 27 C UNK 0 2.831 -2.950 0.146 0.00 0.00 C+0 HETATM 28 C UNK 0 4.084 -3.331 0.891 0.00 0.00 C+0 HETATM 29 C UNK 0 4.133 -2.483 2.153 0.00 0.00 C+0 HETATM 30 C UNK 0 5.341 -2.808 2.927 0.00 0.00 C+0 HETATM 31 O UNK 0 6.098 -3.745 2.536 0.00 0.00 O+0 HETATM 32 O UNK 0 5.692 -2.126 4.078 0.00 0.00 O+0 HETATM 33 C UNK 0 3.328 1.751 -0.805 0.00 0.00 C+0 HETATM 34 C UNK 0 4.531 1.925 -1.692 0.00 0.00 C+0 HETATM 35 C UNK 0 5.816 1.943 -0.943 0.00 0.00 C+0 HETATM 36 C UNK 0 6.923 2.123 -1.900 0.00 0.00 C+0 HETATM 37 O UNK 0 6.678 2.261 -3.113 0.00 0.00 O+0 HETATM 38 O UNK 0 8.233 2.140 -1.469 0.00 0.00 O+0 HETATM 39 C UNK 0 2.499 2.763 -0.496 0.00 0.00 C+0 HETATM 40 C UNK 0 2.705 4.169 -0.998 0.00 0.00 C+0 HETATM 41 C UNK 0 -2.191 3.462 0.850 0.00 0.00 C+0 HETATM 42 C UNK 0 -2.184 4.913 1.078 0.00 0.00 C+0 HETATM 43 C UNK 0 -3.423 5.620 1.420 0.00 0.00 C+0 HETATM 44 C UNK 0 -4.068 5.178 2.684 0.00 0.00 C+0 HETATM 45 O UNK 0 -3.531 4.312 3.413 0.00 0.00 O+0 HETATM 46 O UNK 0 -5.280 5.711 3.090 0.00 0.00 O+0 HETATM 47 C UNK 0 -3.157 2.620 0.760 0.00 0.00 C+0 HETATM 48 C UNK 0 -4.634 2.836 0.790 0.00 0.00 C+0 HETATM 49 Zn UNK 0 0.000 0.000 0.000 0.00 0.00 Zn+2 HETATM 50 H UNK 0 -3.720 -5.037 -1.673 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.381 -4.535 -2.688 0.00 0.00 H+0 HETATM 52 H UNK 0 -3.929 -3.842 -3.095 0.00 0.00 H+0 HETATM 53 H UNK 0 -5.604 -1.468 -0.229 0.00 0.00 H+0 HETATM 54 H UNK 0 -5.262 -0.689 -1.805 0.00 0.00 H+0 HETATM 55 H UNK 0 -5.904 -2.796 -3.022 0.00 0.00 H+0 HETATM 56 H UNK 0 -7.097 -2.098 -1.958 0.00 0.00 H+0 HETATM 57 H UNK 0 -6.786 -5.925 -1.734 0.00 0.00 H+0 HETATM 58 H UNK 0 -4.227 0.003 0.950 0.00 0.00 H+0 HETATM 59 H UNK 0 0.595 4.099 1.066 0.00 0.00 H+0 HETATM 60 H UNK 0 1.148 0.271 1.227 0.00 0.00 H+0 HETATM 61 H UNK 0 4.471 -0.805 -0.537 0.00 0.00 H+0 HETATM 62 H UNK 0 0.878 -1.102 -1.835 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.664 -4.594 -1.168 0.00 0.00 H+0 HETATM 64 H UNK 0 2.594 -5.616 0.453 0.00 0.00 H+0 HETATM 65 H UNK 0 1.566 -4.876 1.752 0.00 0.00 H+0 HETATM 66 H UNK 0 0.747 -5.574 0.321 0.00 0.00 H+0 HETATM 67 H UNK 0 4.954 -3.037 0.254 0.00 0.00 H+0 HETATM 68 H UNK 0 4.070 -4.393 1.122 0.00 0.00 H+0 HETATM 69 H UNK 0 4.231 -1.400 1.857 0.00 0.00 H+0 HETATM 70 H UNK 0 3.249 -2.636 2.788 0.00 0.00 H+0 HETATM 71 H UNK 0 6.651 -1.805 4.172 0.00 0.00 H+0 HETATM 72 H UNK 0 4.450 2.812 -2.316 0.00 0.00 H+0 HETATM 73 H UNK 0 4.513 1.045 -2.379 0.00 0.00 H+0 HETATM 74 H UNK 0 5.809 2.849 -0.289 0.00 0.00 H+0 HETATM 75 H UNK 0 6.001 1.029 -0.337 0.00 0.00 H+0 HETATM 76 H UNK 0 8.944 2.753 -1.860 0.00 0.00 H+0 HETATM 77 H UNK 0 2.514 4.233 -2.093 0.00 0.00 H+0 HETATM 78 H UNK 0 3.745 4.436 -0.721 0.00 0.00 H+0 HETATM 79 H UNK 0 2.058 4.877 -0.435 0.00 0.00 H+0 HETATM 80 H UNK 0 -1.685 5.446 0.208 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.432 5.073 1.928 0.00 0.00 H+0 HETATM 82 H UNK 0 -3.094 6.726 1.634 0.00 0.00 H+0 HETATM 83 H UNK 0 -4.118 5.792 0.582 0.00 0.00 H+0 HETATM 84 H UNK 0 -5.707 5.538 3.971 0.00 0.00 H+0 HETATM 85 H UNK 0 -5.024 2.687 1.802 0.00 0.00 H+0 HETATM 86 H UNK 0 -5.076 2.038 0.091 0.00 0.00 H+0 HETATM 87 H UNK 0 -4.953 3.767 0.319 0.00 0.00 H+0 CONECT 1 2 50 51 52 CONECT 2 1 3 23 CONECT 3 2 4 9 CONECT 4 3 5 53 54 CONECT 5 4 6 55 56 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 57 CONECT 9 3 10 24 CONECT 10 9 11 58 CONECT 11 10 12 47 CONECT 12 11 13 CONECT 13 12 14 41 CONECT 14 13 15 59 CONECT 15 14 16 39 CONECT 16 15 17 60 CONECT 17 16 18 33 CONECT 18 17 19 61 CONECT 19 18 20 27 CONECT 20 19 21 62 CONECT 21 20 22 25 CONECT 22 21 23 63 CONECT 23 22 24 2 CONECT 24 23 9 CONECT 25 21 26 27 CONECT 26 25 64 65 66 CONECT 27 25 28 19 CONECT 28 27 29 67 68 CONECT 29 28 30 69 70 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 71 CONECT 33 17 34 39 CONECT 34 33 35 72 73 CONECT 35 34 36 74 75 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 76 CONECT 39 33 40 15 CONECT 40 39 77 78 79 CONECT 41 13 42 47 CONECT 42 41 43 80 81 CONECT 43 42 44 82 83 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 84 CONECT 47 41 48 11 CONECT 48 47 85 86 87 CONECT 50 1 CONECT 51 1 CONECT 52 1 CONECT 53 4 CONECT 54 4 CONECT 55 5 CONECT 56 5 CONECT 57 8 CONECT 58 10 CONECT 59 14 CONECT 60 16 CONECT 61 18 CONECT 62 20 CONECT 63 22 CONECT 64 26 CONECT 65 26 CONECT 66 26 CONECT 67 28 CONECT 68 28 CONECT 69 29 CONECT 70 29 CONECT 71 32 CONECT 72 34 CONECT 73 34 CONECT 74 35 CONECT 75 35 CONECT 76 38 CONECT 77 40 CONECT 78 40 CONECT 79 40 CONECT 80 42 CONECT 81 42 CONECT 82 43 CONECT 83 43 CONECT 84 46 CONECT 85 48 CONECT 86 48 CONECT 87 48 MASTER 0 0 0 0 0 0 0 0 87 0 180 0 END SMILES for NP0022934 (Zincphyrin)[Zn++].[H]OC(=O)C([H])([H])C([H])([H])C1=C(C2=N\C\1=C([H])/C1=N/C(=C([H])\C3=C(C(=C(N3[H])\C([H])=C3/N([H])/C(=C\2/[H])C(=C3C([H])([H])C([H])([H])C(=O)O[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)O[H])C([H])([H])[H])/C(=C1C([H])([H])[H])C([H])([H])C([H])([H])C(=O)O[H])C([H])([H])[H] INCHI for NP0022934 (Zincphyrin)InChI=1S/C36H38N4O8.Zn/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29;/h13-16,38,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48);/q;+2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; 3D Structure for NP0022934 (Zincphyrin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C36H38N4O8Zn | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 720.1000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 718.19701 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | zinc(2+) ion 3-[10,14,19-tris(2-carboxyethyl)-5,9,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaen-4-yl]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | zinc(2+) ion 3-[10,14,19-tris(2-carboxyethyl)-5,9,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaen-4-yl]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [Zn++].CC1=C(CCC(O)=O)/C2=C/C3=C(CCC(O)=O)C(C)=C(N3)\C=C3/N=C(\C=C4/N=C(\C=C\1/N\2)C(C)=C4CCC(O)=O)C(C)=C3CCC(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C36H38N4O8.Zn/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29;/h13-16,38,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48);/q;+2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | CLECSKMXEYBKMO-RGGAHWMASA-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 | NPA020616 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8185673 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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