Showing NP-Card for Hemiactinomycin (NP0331439)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2023-01-12 20:09:17 UTC | |||||||||||||||
Updated at | 2024-05-11 14:58:38 UTC | |||||||||||||||
NP-MRD ID | NP0331439 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | Hemiactinomycin | |||||||||||||||
Description | Not Available | |||||||||||||||
Structure | MOL for NP0331439 (Hemiactinomycin)Mrv1652301122321092D 48 51 0 0 0 0 999 V2000 5.2094 -0.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8905 -1.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3899 -2.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2083 -1.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5272 -1.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0278 -0.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4980 0.1521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2880 -0.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3061 -0.9104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7077 -2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7100 0.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 0.7874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8916 -0.0776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3921 0.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0732 -0.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5726 -0.8385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2548 -0.2860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7553 0.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9369 0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6180 -0.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 0.9230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 0.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5739 1.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1314 2.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7564 1.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5748 1.7881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8938 2.5489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7122 2.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0311 3.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8495 3.5182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3490 2.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0300 2.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5295 1.4441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2105 0.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0005 0.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2116 1.9965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1673 2.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6668 2.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4863 3.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1684 4.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5317 4.0707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3943 3.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0743 1.1314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4364 -0.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8356 -0.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9358 -1.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5737 0.4748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3910 -0.7343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 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 2 0 0 0 0 1 6 1 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 5 9 1 0 0 0 0 4 10 1 0 0 0 0 1 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 21 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 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 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 14 34 1 0 0 0 0 34 35 1 0 0 0 0 32 36 2 0 0 0 0 31 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 30 40 1 0 0 0 0 29 41 2 0 0 0 0 27 42 1 0 0 0 0 26 43 2 0 0 0 0 18 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 17 47 1 0 0 0 0 13 48 1 0 0 0 0 M END 3D SDF for NP0331439 (Hemiactinomycin)Mrv1652301122321092D 48 51 0 0 0 0 999 V2000 5.2094 -0.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8905 -1.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3899 -2.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2083 -1.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5272 -1.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0278 -0.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4980 0.1521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2880 -0.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3061 -0.9104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7077 -2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7100 0.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 0.7874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8916 -0.0776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3921 0.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0732 -0.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5726 -0.8385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2548 -0.2860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7553 0.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9369 0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6180 -0.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 0.9230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 0.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5739 1.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1314 2.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7564 1.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5748 1.7881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8938 2.5489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7122 2.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0311 3.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8495 3.5182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3490 2.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0300 2.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5295 1.4441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2105 0.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0005 0.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2116 1.9965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1673 2.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6668 2.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4863 3.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1684 4.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5317 4.0707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3943 3.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0743 1.1314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4364 -0.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8356 -0.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9358 -1.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5737 0.4748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3910 -0.7343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 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 2 0 0 0 0 1 6 1 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 5 9 1 0 0 0 0 4 10 1 0 0 0 0 1 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 21 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 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 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 14 34 1 0 0 0 0 34 35 1 0 0 0 0 32 36 2 0 0 0 0 31 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 30 40 1 0 0 0 0 29 41 2 0 0 0 0 27 42 1 0 0 0 0 26 43 2 0 0 0 0 18 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 17 47 1 0 0 0 0 13 48 1 0 0 0 0 M END > <DATABASE_ID> NP0331439 > <DATABASE_NAME> NP-MRD > <SMILES> [H]N(C1C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C2CCCN2C(=O)C(N([H])C1=O)C(C)C)C(=O)C1=CC=C(C)C2=C1N=CO2 > <INCHI_IDENTIFIER> InChI=1S/C32H44N6O8/c1-16(2)23-31(43)38-13-9-10-21(38)30(42)36(7)14-22(39)37(8)26(17(3)4)32(44)46-19(6)24(29(41)34-23)35-28(40)20-12-11-18(5)27-25(20)33-15-45-27/h11-12,15-17,19,21,23-24,26H,9-10,13-14H2,1-8H3,(H,34,41)(H,35,40) > <INCHI_KEY> RULATXHPXHXCPF-UHFFFAOYSA-N > <FORMULA> C32H44N6O8 > <MOLECULAR_WEIGHT> 640.738 > <EXACT_MASS> 640.322062401 $$$$ PDB for NP0331439 (Hemiactinomycin)HEADER PROTEIN 12-JAN-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 12-JAN-23 0 HETATM 1 C UNK 0 9.724 -1.176 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 9.129 -2.596 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 10.061 -3.822 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 11.589 -3.628 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 12.184 -2.207 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 11.252 -0.982 0.000 0.00 0.00 C+0 HETATM 7 N UNK 0 12.130 0.284 0.000 0.00 0.00 N+0 HETATM 8 C UNK 0 13.604 -0.160 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 13.638 -1.699 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 12.521 -4.853 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 8.792 0.050 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 9.387 1.470 0.000 0.00 0.00 O+0 HETATM 13 N UNK 0 7.264 -0.145 0.000 0.00 0.00 N+0 HETATM 14 C UNK 0 6.332 1.081 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 5.737 -0.339 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 6.669 -1.565 0.000 0.00 0.00 O+0 HETATM 17 N UNK 0 4.209 -0.534 0.000 0.00 0.00 N+0 HETATM 18 C UNK 0 3.277 0.692 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 1.749 0.497 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 1.154 -0.923 0.000 0.00 0.00 O+0 HETATM 21 N UNK 0 0.817 1.723 0.000 0.00 0.00 N+0 HETATM 22 C UNK 0 -0.718 1.850 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.071 3.349 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 0.245 4.148 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 1.412 3.143 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 2.940 3.338 0.000 0.00 0.00 C+0 HETATM 27 N UNK 0 3.535 4.758 0.000 0.00 0.00 N+0 HETATM 28 C UNK 0 5.063 4.953 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 5.658 6.373 0.000 0.00 0.00 C+0 HETATM 30 N UNK 0 7.186 6.567 0.000 0.00 0.00 N+0 HETATM 31 C UNK 0 8.118 5.342 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 7.523 3.921 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 8.455 2.696 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 7.860 1.275 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 9.334 0.832 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 5.995 3.727 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 9.646 5.536 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 10.578 4.310 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 10.241 6.956 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 7.781 7.988 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 4.726 7.599 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 2.603 5.984 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 3.872 2.112 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 2.681 -0.728 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 1.560 -1.784 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 3.614 -1.954 0.000 0.00 0.00 C+0 HETATM 47 H UNK 0 4.804 0.886 0.000 0.00 0.00 H+0 HETATM 48 H UNK 0 8.197 -1.371 0.000 0.00 0.00 H+0 CONECT 1 2 6 11 CONECT 2 1 3 CONECT 3 2 4 CONECT 4 3 5 10 CONECT 5 4 6 9 CONECT 6 5 1 7 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 5 CONECT 10 4 CONECT 11 1 12 13 CONECT 12 11 CONECT 13 11 14 48 CONECT 14 13 15 34 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 47 CONECT 18 17 19 44 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 25 CONECT 22 21 23 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 21 26 CONECT 26 25 27 43 CONECT 27 26 28 42 CONECT 28 27 29 CONECT 29 28 30 41 CONECT 30 29 31 40 CONECT 31 30 32 37 CONECT 32 31 33 36 CONECT 33 32 34 CONECT 34 33 14 35 CONECT 35 34 CONECT 36 32 CONECT 37 31 38 39 CONECT 38 37 CONECT 39 37 CONECT 40 30 CONECT 41 29 CONECT 42 27 CONECT 43 26 CONECT 44 18 45 46 CONECT 45 44 CONECT 46 44 CONECT 47 17 CONECT 48 13 MASTER 0 0 0 0 0 0 0 0 48 0 102 0 END SMILES for NP0331439 (Hemiactinomycin)[H]N(C1C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C2CCCN2C(=O)C(N([H])C1=O)C(C)C)C(=O)C1=CC=C(C)C2=C1N=CO2 INCHI for NP0331439 (Hemiactinomycin)InChI=1S/C32H44N6O8/c1-16(2)23-31(43)38-13-9-10-21(38)30(42)36(7)14-22(39)37(8)26(17(3)4)32(44)46-19(6)24(29(41)34-23)35-28(40)20-12-11-18(5)27-25(20)33-15-45-27/h11-12,15-17,19,21,23-24,26H,9-10,13-14H2,1-8H3,(H,34,41)(H,35,40) 3D Structure for NP0331439 (Hemiactinomycin) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C32H44N6O8 | |||||||||||||||
Average Mass | 640.7380 Da | |||||||||||||||
Monoisotopic Mass | 640.32206 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | [H]N(C1C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C2CCCN2C(=O)C(N([H])C1=O)C(C)C)C(=O)C1=CC=C(C)C2=C1N=CO2 | |||||||||||||||
InChI Identifier | InChI=1S/C32H44N6O8/c1-16(2)23-31(43)38-13-9-10-21(38)30(42)36(7)14-22(39)37(8)26(17(3)4)32(44)46-19(6)24(29(41)34-23)35-28(40)20-12-11-18(5)27-25(20)33-15-45-27/h11-12,15-17,19,21,23-24,26H,9-10,13-14H2,1-8H3,(H,34,41)(H,35,40) | |||||||||||||||
InChI Key | RULATXHPXHXCPF-UHFFFAOYSA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
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Predicted Spectra | ||||||||||||||||
Not Available | ||||||||||||||||
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Species | ||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||
Classification | Not classified | |||||||||||||||
Physical Properties | ||||||||||||||||
State | Not Available | |||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||
External Links | Not Available | |||||||||||||||
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General References |
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