data_4YP # _chem_comp.id 4YP _chem_comp.name "2-amino-5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H25 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms rhodoquinone-2 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-26 _chem_comp.pdbx_modified_date 2020-06-17 _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 303.396 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4YP _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 5C2T _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 4YP CAB C1 C 0 1 N N N -1.777 59.507 -7.831 6.478 1.638 -1.364 CAB 4YP 1 4YP CAO C2 C 0 1 N N N -2.030 60.580 -8.901 5.086 1.246 -0.941 CAO 4YP 2 4YP CAC C3 C 0 1 N N N -1.128 60.624 -10.138 3.890 1.888 -1.595 CAC 4YP 3 4YP CAI C4 C 0 1 N N N -3.182 61.593 -8.726 4.915 0.345 -0.004 CAI 4YP 4 4YP CAK C5 C 0 1 N N N -3.455 62.666 -9.797 3.530 0.039 0.502 CAK 4YP 5 4YP CAM C6 C 0 1 N N N -4.843 63.309 -9.603 3.258 -1.461 0.368 CAM 4YP 6 4YP CAP C7 C 0 1 N N N -5.867 62.892 -10.697 1.872 -1.767 0.875 CAP 4YP 7 4YP CAD C8 C 0 1 N N N -5.985 63.726 -11.980 1.643 -2.004 2.346 CAD 4YP 8 4YP CAJ C9 C 0 1 N N N -6.812 61.703 -10.424 0.867 -1.828 0.038 CAJ 4YP 9 4YP CAL C10 C 0 1 N N N -7.901 61.198 -11.416 -0.496 -2.246 0.525 CAL 4YP 10 4YP CAS C11 C 0 1 N N N -9.236 61.416 -10.918 -1.508 -1.193 0.153 CAS 4YP 11 4YP CAV C12 C 0 1 N N N -9.587 61.228 -9.423 -1.708 -0.020 1.032 CAV 4YP 12 4YP OAH O1 O 0 1 N N N -8.737 60.875 -8.619 -1.057 0.093 2.052 OAH 4YP 13 4YP CAQ C13 C 0 1 N N N -10.271 61.802 -11.780 -2.218 -1.319 -0.974 CAQ 4YP 14 4YP CAE C14 C 0 1 N N N -10.006 61.990 -13.128 -2.005 -2.513 -1.868 CAE 4YP 15 4YP CAU C15 C 0 1 N N N -11.696 62.055 -11.257 -3.212 -0.288 -1.344 CAU 4YP 16 4YP OAG O2 O 0 1 N N N -12.589 62.402 -12.020 -3.856 -0.404 -2.367 OAG 4YP 17 4YP CAR C16 C 0 1 N N N -12.000 61.874 -9.774 -3.421 0.884 -0.466 CAR 4YP 18 4YP NAF N1 N 0 1 N N N -13.229 62.082 -9.297 -4.353 1.854 -0.810 NAF 4YP 19 4YP CAT C17 C 0 1 N N N -11.008 61.475 -8.912 -2.695 1.011 0.672 CAT 4YP 20 4YP OAN O3 O 0 1 N N N -11.303 61.312 -7.578 -2.879 2.088 1.480 OAN 4YP 21 4YP CAA C18 C 0 1 N N N -11.897 60.055 -7.199 -1.786 3.001 1.602 CAA 4YP 22 4YP H1 H1 H 0 1 N N N -2.510 59.619 -7.018 7.004 0.762 -1.742 H1 4YP 23 4YP H2 H2 H 0 1 N N N -1.879 58.509 -8.282 6.420 2.394 -2.147 H2 4YP 24 4YP H3 H3 H 0 1 N N N -0.761 59.625 -7.427 7.017 2.044 -0.507 H3 4YP 25 4YP H4 H4 H 0 1 N N N -0.375 59.825 -10.072 3.343 2.474 -0.857 H4 4YP 26 4YP H5 H5 H 0 1 N N N -1.738 60.479 -11.042 4.224 2.541 -2.402 H5 4YP 27 4YP H6 H6 H 0 1 N N N -0.623 61.600 -10.189 3.238 1.114 -2.000 H6 4YP 28 4YP H7 H7 H 0 1 N N N -3.803 61.549 -7.843 5.768 -0.177 0.404 H7 4YP 29 4YP H8 H8 H 0 1 N N N -3.412 62.199 -10.792 3.453 0.330 1.550 H8 4YP 30 4YP H9 H9 H 0 1 N N N -2.685 63.448 -9.726 2.797 0.595 -0.083 H9 4YP 31 4YP H10 H10 H 0 1 N N N -4.729 64.403 -9.629 3.334 -1.752 -0.679 H10 4YP 32 4YP H11 H11 H 0 1 N N N -5.236 63.005 -8.622 3.990 -2.016 0.954 H11 4YP 33 4YP H12 H12 H 0 1 N N N -5.222 64.518 -11.975 1.318 -3.033 2.502 H12 4YP 34 4YP H13 H13 H 0 1 N N N -5.833 63.076 -12.855 2.570 -1.829 2.891 H13 4YP 35 4YP H14 H14 H 0 1 N N N -6.985 64.181 -12.031 0.874 -1.321 2.708 H14 4YP 36 4YP H15 H15 H 0 1 N N N -6.711 61.186 -9.481 1.015 -1.579 -1.003 H15 4YP 37 4YP H16 H16 H 0 1 N N N -7.757 60.120 -11.582 -0.773 -3.194 0.064 H16 4YP 38 4YP H17 H17 H 0 1 N N N -7.787 61.734 -12.370 -0.475 -2.362 1.609 H17 4YP 39 4YP H18 H18 H 0 1 N N N -8.948 61.767 -13.329 -2.667 -2.444 -2.731 H18 4YP 40 4YP H19 H19 H 0 1 N N N -10.642 61.318 -13.724 -0.969 -2.535 -2.205 H19 4YP 41 4YP H20 H20 H 0 1 N N N -10.219 63.034 -13.401 -2.226 -3.426 -1.313 H20 4YP 42 4YP H21 H21 H 0 1 N N N -13.237 61.916 -8.311 -4.919 1.728 -1.587 H21 4YP 43 4YP H22 H22 H 0 1 N N N -13.501 63.027 -9.478 -4.437 2.657 -0.273 H22 4YP 44 4YP H23 H23 H 0 1 N N N -12.083 60.049 -6.115 -1.599 3.475 0.638 H23 4YP 45 4YP H24 H24 H 0 1 N N N -12.848 59.923 -7.735 -2.032 3.765 2.340 H24 4YP 46 4YP H25 H25 H 0 1 N N N -11.213 59.233 -7.458 -0.895 2.461 1.921 H25 4YP 47 # # 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 4YP CAE CAQ SING N N 1 4YP OAG CAU DOUB N N 2 4YP CAD CAP SING N N 3 4YP CAQ CAU SING N N 4 4YP CAQ CAS DOUB N N 5 4YP CAL CAS SING N N 6 4YP CAL CAJ SING N N 7 4YP CAU CAR SING N N 8 4YP CAS CAV SING N N 9 4YP CAP CAJ DOUB N E 10 4YP CAP CAM SING N N 11 4YP CAC CAO SING N N 12 4YP CAK CAM SING N N 13 4YP CAK CAI SING N N 14 4YP CAR NAF SING N N 15 4YP CAR CAT DOUB N N 16 4YP CAV CAT SING N N 17 4YP CAV OAH DOUB N N 18 4YP CAT OAN SING N N 19 4YP CAO CAI DOUB N N 20 4YP CAO CAB SING N N 21 4YP OAN CAA SING N N 22 4YP CAB H1 SING N N 23 4YP CAB H2 SING N N 24 4YP CAB H3 SING N N 25 4YP CAC H4 SING N N 26 4YP CAC H5 SING N N 27 4YP CAC H6 SING N N 28 4YP CAI H7 SING N N 29 4YP CAK H8 SING N N 30 4YP CAK H9 SING N N 31 4YP CAM H10 SING N N 32 4YP CAM H11 SING N N 33 4YP CAD H12 SING N N 34 4YP CAD H13 SING N N 35 4YP CAD H14 SING N N 36 4YP CAJ H15 SING N N 37 4YP CAL H16 SING N N 38 4YP CAL H17 SING N N 39 4YP CAE H18 SING N N 40 4YP CAE H19 SING N N 41 4YP CAE H20 SING N N 42 4YP NAF H21 SING N N 43 4YP NAF H22 SING N N 44 4YP CAA H23 SING N N 45 4YP CAA H24 SING N N 46 4YP CAA H25 SING N N 47 # # 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 4YP SMILES ACDLabs 12.01 "CC(=[C@H]CCC(=[C@H]CC=1C(C(=C(C(C=1C)=O)N)OC)=O)C)C" 4YP InChI InChI 1.03 "InChI=1S/C18H25NO3/c1-11(2)7-6-8-12(3)9-10-14-13(4)16(20)15(19)18(22-5)17(14)21/h7,9H,6,8,10,19H2,1-5H3/b12-9+" 4YP InChIKey InChI 1.03 WWFOMDYINFXROF-FMIVXFBMSA-N 4YP SMILES_CANONICAL CACTVS 3.385 "COC1=C(N)C(=O)C(=C(C/C=C(C)/CCC=C(C)C)C1=O)C" 4YP SMILES CACTVS 3.385 "COC1=C(N)C(=O)C(=C(CC=C(C)CCC=C(C)C)C1=O)C" 4YP SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC1=C(C(=O)C(=C(C1=O)N)OC)C/C=C(\C)/CCC=C(C)C" 4YP SMILES "OpenEye OEToolkits" 1.9.2 "CC1=C(C(=O)C(=C(C1=O)N)OC)CC=C(C)CCC=C(C)C" # # 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 4YP "SYSTEMATIC NAME" ACDLabs 12.01 "2-amino-5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione" 4YP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-azanyl-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-6-methyl-cyclohexa-2,5-diene-1,4-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4YP "Create component" 2015-06-26 PDBJ 4YP "Initial release" 2015-08-05 RCSB 4YP "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 4YP _pdbx_chem_comp_synonyms.name rhodoquinone-2 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##