data_ETB # _chem_comp.id ETB _chem_comp.name "Ethyl Coenzyme A" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H34 N7 O16 P3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-{[3-(methylamino)-3-oxopropyl]amino}-4-oxobutyl dihydrogen diphosphate" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-11-27 _chem_comp.pdbx_modified_date 2021-03-13 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 721.443 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ETB _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3B30 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal ETB N1A N1A N 0 1 Y N N -23.285 -42.844 -40.695 7.544 -5.226 1.546 N1A ETB 1 ETB C2A C2A C 0 1 Y N N -22.555 -41.913 -40.055 7.629 -4.047 2.135 C2A ETB 2 ETB N3A N3A N 0 1 Y N N -23.116 -41.018 -39.234 6.893 -3.019 1.767 N3A ETB 3 ETB C4A C4A C 0 1 Y N N -24.412 -41.045 -39.000 6.022 -3.132 0.769 C4A ETB 4 ETB C5A C5A C 0 1 Y N N -25.184 -41.965 -39.638 5.895 -4.366 0.110 C5A ETB 5 ETB C6A C6A C 0 1 Y N N -24.613 -42.886 -40.521 6.701 -5.434 0.540 C6A ETB 6 ETB N6A N6A N 0 1 N N N -25.330 -43.703 -41.255 6.620 -6.673 -0.071 N6A ETB 7 ETB N7A N7A N 0 1 Y N N -26.414 -41.732 -39.263 4.953 -4.210 -0.851 N7A ETB 8 ETB C8A C8A C 0 1 Y N N -26.450 -40.705 -38.426 4.505 -2.989 -0.824 C8A ETB 9 ETB N9A N9A N 0 1 Y N N -25.204 -40.264 -38.265 5.134 -2.283 0.158 N9A ETB 10 ETB C1B C1B C 0 1 N N R -24.755 -39.113 -37.519 4.903 -0.878 0.500 C1B ETB 11 ETB C2B C2B C 0 1 N N R -25.191 -37.813 -38.145 5.876 0.033 -0.282 C2B ETB 12 ETB O2B O2B O 0 1 N N N -24.489 -37.502 -39.267 6.990 0.393 0.536 O2B ETB 13 ETB C3B C3B C 0 1 N N S -25.058 -36.863 -36.987 5.030 1.279 -0.625 C3B ETB 14 ETB O3B O3B O 0 1 N N N -23.735 -36.535 -36.883 5.597 2.448 -0.029 O3B ETB 15 ETB P3B P3B P 0 1 N N N -23.185 -35.128 -36.818 6.065 3.729 -0.885 P3B ETB 16 ETB O7A O7A O 0 1 N N N -23.247 -34.772 -38.124 7.026 3.302 -1.926 O7A ETB 17 ETB O8A O8A O 0 1 N N N -24.034 -34.276 -36.109 4.782 4.407 -1.582 O8A ETB 18 ETB O9A O9A O 0 1 N N N -21.865 -35.213 -36.308 6.772 4.797 0.091 O9A ETB 19 ETB C4B C4B C 0 1 N N R -25.373 -37.766 -35.848 3.646 0.975 -0.010 C4B ETB 20 ETB O4B O4B O 0 1 N N N -25.318 -39.069 -36.269 3.587 -0.466 0.071 O4B ETB 21 ETB C5B C5B C 0 1 N N N -26.737 -37.427 -35.325 2.532 1.505 -0.915 C5B ETB 22 ETB O5B O5B O 0 1 N N N -27.092 -38.225 -34.279 1.268 1.318 -0.275 O5B ETB 23 ETB P1A P1A P 0 1 N N R -28.176 -37.832 -33.247 -0.127 1.761 -0.944 P1A ETB 24 ETB O1A O1A O 0 1 N N N -28.126 -38.959 -32.341 -0.391 0.884 -2.268 O1A ETB 25 ETB O2A O2A O 0 1 N N N -29.460 -37.645 -33.870 -0.068 3.195 -1.306 O2A ETB 26 ETB O3A O3A O 0 1 N N N -27.874 -36.445 -32.620 -1.325 1.522 0.105 O3A ETB 27 ETB P2A P2A P 0 1 N N R -26.702 -35.960 -31.763 -2.854 2.019 0.190 P2A ETB 28 ETB O4A O4A O 0 1 N N N -26.394 -34.736 -32.337 -3.494 1.874 -1.137 O4A ETB 29 ETB O5A O5A O 0 1 N N N -25.725 -36.936 -31.702 -2.892 3.565 0.638 O5A ETB 30 ETB O6A O6A O 0 1 N N N -27.278 -35.751 -30.349 -3.649 1.128 1.269 O6A ETB 31 ETB CBP CBP C 0 1 N N N -28.556 -36.132 -28.416 -5.484 0.264 2.584 CBP ETB 32 ETB CCP CCP C 0 1 N N N -27.777 -36.767 -29.567 -5.054 1.254 1.499 CCP ETB 33 ETB CDP CDP C 0 1 N N N -28.862 -37.226 -27.460 -5.168 -1.161 2.127 CDP ETB 34 ETB CEP CEP C 0 1 N N N -27.851 -35.050 -27.642 -4.726 0.565 3.878 CEP ETB 35 ETB CAP CAP C 0 1 N N R -29.793 -35.467 -29.000 -6.988 0.399 2.830 CAP ETB 36 ETB OAP OAP O 0 1 N N N -30.500 -36.331 -29.777 -7.267 1.688 3.381 OAP ETB 37 ETB C9P C9P C 0 1 N N N -30.630 -34.864 -27.918 -7.727 0.240 1.526 C9P ETB 38 ETB O9P O9P O 0 1 N N N -31.556 -35.676 -27.402 -8.262 1.199 1.011 O9P ETB 39 ETB N8P N8P N 0 1 N N N -30.360 -33.646 -27.507 -7.793 -0.968 0.932 N8P ETB 40 ETB C7P C7P C 0 1 N N N -31.150 -32.864 -26.613 -8.420 -1.103 -0.385 C7P ETB 41 ETB C6P C6P C 0 1 N N N -30.997 -33.153 -25.136 -8.363 -2.566 -0.830 C6P ETB 42 ETB C5P C5P C 0 1 N N N -31.937 -32.313 -24.302 -9.008 -2.705 -2.184 C5P ETB 43 ETB O5P O5P O 0 1 N N N -33.164 -32.203 -24.519 -9.467 -1.730 -2.740 O5P ETB 44 ETB N4P N4P N 0 1 N N N -31.349 -31.669 -23.357 -9.073 -3.913 -2.779 N4P ETB 45 ETB C3P C3P C 0 1 N N N -31.969 -31.433 -22.091 -9.700 -4.048 -4.096 C3P ETB 46 ETB H2A H2A H 0 1 N N N -21.486 -41.887 -40.208 8.327 -3.921 2.949 H2A ETB 47 ETB H6A1 1H6A H 0 0 N N N -25.512 -43.281 -42.143 7.182 -7.402 0.235 H6A1 ETB 48 ETB H6A2 2H6A H 0 0 N N N -24.828 -44.558 -41.389 6.001 -6.812 -0.804 H6A2 ETB 49 ETB H8A H8A H 0 1 N N N -27.334 -40.298 -37.957 3.747 -2.592 -1.484 H8A ETB 50 ETB H1B H1B H 0 1 N N N -23.660 -39.218 -37.496 5.017 -0.725 1.573 H1B ETB 51 ETB H2B H2B H 0 1 N N N -26.211 -37.811 -38.556 6.213 -0.462 -1.193 H2B ETB 52 ETB HO2B HO2B H 0 0 N N N -25.084 -37.429 -40.004 7.522 -0.359 0.830 HO2B ETB 53 ETB H3B H3B H 0 1 N N N -25.668 -35.950 -37.053 4.951 1.402 -1.705 H3B ETB 54 ETB HO8A HO8A H 0 0 N N N -24.227 -34.655 -35.260 4.110 4.711 -0.958 HO8A ETB 55 ETB HO9A HO9A H 0 0 N N N -21.247 -35.232 -37.029 7.080 5.596 -0.357 HO9A ETB 56 ETB H4B H4B H 0 1 N N N -24.639 -37.635 -35.039 3.568 1.416 0.984 H4B ETB 57 ETB H5B1 1H5B H 0 0 N N N -26.734 -36.381 -34.985 2.691 2.567 -1.103 H5B1 ETB 58 ETB H5B2 2H5B H 0 0 N N N -27.463 -37.582 -36.136 2.544 0.963 -1.861 H5B2 ETB 59 ETB HO1A HO1A H 0 0 N N N -28.115 -39.767 -32.840 -0.442 -0.068 -2.106 HO1A ETB 60 ETB HO5A HO5A H 0 0 N N N -25.445 -37.160 -32.582 -2.489 3.734 1.500 HO5A ETB 61 ETB HCP1 1HCP H 0 0 N N N -28.442 -37.409 -30.163 -5.279 2.270 1.824 HCP1 ETB 62 ETB HCP2 2HCP H 0 0 N N N -26.957 -37.389 -29.178 -5.594 1.040 0.577 HCP2 ETB 63 ETB HDP1 1HDP H 0 0 N N N -28.938 -38.179 -28.004 -5.559 -1.871 2.856 HDP1 ETB 64 ETB HDP2 2HDP H 0 0 N N N -28.059 -37.294 -26.712 -5.632 -1.344 1.158 HDP2 ETB 65 ETB HDP3 3HDP H 0 0 N N N -29.817 -37.015 -26.956 -4.089 -1.285 2.043 HDP3 ETB 66 ETB HEP1 1HEP H 0 0 N N N -27.679 -35.389 -26.610 -3.667 0.353 3.737 HEP1 ETB 67 ETB HEP2 2HEP H 0 0 N N N -26.886 -34.827 -28.120 -4.855 1.616 4.139 HEP2 ETB 68 ETB HEP3 3HEP H 0 0 N N N -28.473 -34.143 -27.631 -5.118 -0.059 4.682 HEP3 ETB 69 ETB HAP HAP H 0 1 N N N -29.467 -34.647 -29.657 -7.313 -0.372 3.528 HAP ETB 70 ETB HOAP HOAP H 0 0 N N N -30.665 -35.934 -30.624 -7.003 2.424 2.812 HOAP ETB 71 ETB HN8P HN8P H 0 0 N N N -29.521 -33.227 -27.854 -7.425 -1.747 1.376 HN8P ETB 72 ETB H7P1 1H7P H 0 0 N N N -30.868 -31.812 -26.768 -9.459 -0.781 -0.328 H7P1 ETB 73 ETB H7P2 2H7P H 0 0 N N N -32.194 -33.113 -26.853 -7.887 -0.483 -1.107 H7P2 ETB 74 ETB H6P1 1H6P H 0 0 N N N -31.221 -34.215 -24.959 -7.323 -2.888 -0.887 H6P1 ETB 75 ETB H6P2 2H6P H 0 0 N N N -29.965 -32.909 -24.843 -8.896 -3.185 -0.108 H6P2 ETB 76 ETB HN4P HN4P H 0 0 N N N -30.425 -31.321 -23.513 -8.706 -4.693 -2.334 HN4P ETB 77 ETB H3P1 1H3P H 0 0 N N N -31.197 -31.372 -21.310 -10.740 -3.726 -4.038 H3P1 ETB 78 ETB H3P2 2H3P H 0 0 N N N -32.528 -30.487 -22.128 -9.167 -3.428 -4.817 H3P2 ETB 79 ETB H3P3 3H3P H 0 0 N N N -32.659 -32.259 -21.861 -9.660 -5.090 -4.412 H3P3 ETB 80 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ETB N6A C6A SING N N 1 ETB N1A C6A DOUB Y N 2 ETB N1A C2A SING Y N 3 ETB C6A C5A SING Y N 4 ETB C2A N3A DOUB Y N 5 ETB C5A N7A SING Y N 6 ETB C5A C4A DOUB Y N 7 ETB O2B C2B SING N N 8 ETB N7A C8A DOUB Y N 9 ETB N3A C4A SING Y N 10 ETB C4A N9A SING Y N 11 ETB C8A N9A SING Y N 12 ETB N9A C1B SING N N 13 ETB C2B C1B SING N N 14 ETB C2B C3B SING N N 15 ETB O7A P3B DOUB N N 16 ETB C1B O4B SING N N 17 ETB C3B O3B SING N N 18 ETB C3B C4B SING N N 19 ETB O3B P3B SING N N 20 ETB P3B O9A SING N N 21 ETB P3B O8A SING N N 22 ETB O4B C4B SING N N 23 ETB C4B C5B SING N N 24 ETB C5B O5B SING N N 25 ETB O5B P1A SING N N 26 ETB O2A P1A DOUB N N 27 ETB P1A O3A SING N N 28 ETB P1A O1A SING N N 29 ETB O3A P2A SING N N 30 ETB O4A P2A DOUB N N 31 ETB P2A O5A SING N N 32 ETB P2A O6A SING N N 33 ETB O6A CCP SING N N 34 ETB OAP CAP SING N N 35 ETB CCP CBP SING N N 36 ETB CAP CBP SING N N 37 ETB CAP C9P SING N N 38 ETB CBP CEP SING N N 39 ETB CBP CDP SING N N 40 ETB C9P N8P SING N N 41 ETB C9P O9P DOUB N N 42 ETB N8P C7P SING N N 43 ETB C7P C6P SING N N 44 ETB C6P C5P SING N N 45 ETB O5P C5P DOUB N N 46 ETB C5P N4P SING N N 47 ETB N4P C3P SING N N 48 ETB C2A H2A SING N N 49 ETB N6A H6A1 SING N N 50 ETB N6A H6A2 SING N N 51 ETB C8A H8A SING N N 52 ETB C1B H1B SING N N 53 ETB C2B H2B SING N N 54 ETB O2B HO2B SING N N 55 ETB C3B H3B SING N N 56 ETB O8A HO8A SING N N 57 ETB O9A HO9A SING N N 58 ETB C4B H4B SING N N 59 ETB C5B H5B1 SING N N 60 ETB C5B H5B2 SING N N 61 ETB O1A HO1A SING N N 62 ETB O5A HO5A SING N N 63 ETB CCP HCP1 SING N N 64 ETB CCP HCP2 SING N N 65 ETB CDP HDP1 SING N N 66 ETB CDP HDP2 SING N N 67 ETB CDP HDP3 SING N N 68 ETB CEP HEP1 SING N N 69 ETB CEP HEP2 SING N N 70 ETB CEP HEP3 SING N N 71 ETB CAP HAP SING N N 72 ETB OAP HOAP SING N N 73 ETB N8P HN8P SING N N 74 ETB C7P H7P1 SING N N 75 ETB C7P H7P2 SING N N 76 ETB C6P H6P1 SING N N 77 ETB C6P H6P2 SING N N 78 ETB N4P HN4P SING N N 79 ETB C3P H3P1 SING N N 80 ETB C3P H3P2 SING N N 81 ETB C3P H3P3 SING N N 82 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ETB SMILES ACDLabs 10.04 "O=C(NC)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O" ETB SMILES_CANONICAL CACTVS 3.341 "CNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23" ETB SMILES CACTVS 3.341 "CNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23" ETB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NC)O" ETB SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NC)O" ETB InChI InChI 1.03 "InChI=1S/C20H34N7O16P3/c1-20(2,15(30)18(31)23-5-4-11(28)22-3)7-40-46(37,38)43-45(35,36)39-6-10-14(42-44(32,33)34)13(29)19(41-10)27-9-26-12-16(21)24-8-25-17(12)27/h8-10,13-15,19,29-30H,4-7H2,1-3H3,(H,22,28)(H,23,31)(H,35,36)(H,37,38)(H2,21,24,25)(H2,32,33,34)/t10-,13-,14-,15+,19-/m1/s1" ETB InChIKey InChI 1.03 SJVFOTSCUDUYRA-BUQKYKDUSA-N # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier ETB "SYSTEMATIC NAME" ACDLabs 10.04 "[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-{[3-(methylamino)-3-oxopropyl]amino}-4-oxobutyl dihydrogen diphosphate (non-preferred name)" ETB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methyl [hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-[(3-methylamino-3-oxo-propyl)amino]-4-oxo-butoxy]phosphoryl] hydrogen phosphate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ETB "Create component" 2007-11-27 RCSB ETB "Modify aromatic_flag" 2011-06-04 RCSB ETB "Modify descriptor" 2011-06-04 RCSB ETB "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ETB _pdbx_chem_comp_synonyms.name "[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-{[3-(methylamino)-3-oxopropyl]amino}-4-oxobutyl dihydrogen diphosphate" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##