data_NGV # _chem_comp.id NGV _chem_comp.name "METHYL 5,7-DIHYDROXY-2-METHYL-4,6,11-TRIOXO-3,4,6,11-TETRAHYDROTETRACENE-1-CARBOXYLATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H14 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms NOGALAVIKETONE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-03-09 _chem_comp.pdbx_modified_date 2021-03-01 _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 378.332 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NGV _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code 1SJW _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 NGV O17 O17 O 0 1 N N N 9.571 1.669 12.463 ? ? ? O17 NGV 1 NGV C14 C14 C 0 1 N N N 9.697 2.082 13.600 ? ? ? C14 NGV 2 NGV O16 O16 O 0 1 N N N 10.793 2.988 13.856 ? ? ? O16 NGV 3 NGV C15 C15 C 0 1 N N N 11.610 3.530 12.816 ? ? ? C15 NGV 4 NGV C10 C10 C 0 1 N N N 8.896 1.606 14.777 ? ? ? C10 NGV 5 NGV C9 C9 C 0 1 N N N 8.884 2.360 15.956 ? ? ? C9 NGV 6 NGV C13 C13 C 0 1 N N N 9.584 3.688 16.112 ? ? ? C13 NGV 7 NGV C8 C8 C 0 1 N N N 8.188 1.896 17.067 ? ? ? C8 NGV 8 NGV C19 C19 C 0 1 Y N N 8.229 0.366 14.750 ? ? ? C19 NGV 9 NGV C20 C20 C 0 1 Y N N 7.521 -0.062 15.875 ? ? ? C20 NGV 10 NGV C7 C7 C 0 1 N N N 7.516 0.687 17.048 ? ? ? C7 NGV 11 NGV O22 O22 O 0 1 N N N 6.895 0.320 18.089 ? ? ? O22 NGV 12 NGV C11 C11 C 0 1 Y N N 8.190 -0.447 13.597 ? ? ? C11 NGV 13 NGV C18 C18 C 0 1 Y N N 7.478 -1.656 13.567 ? ? ? C18 NGV 14 NGV C17 C17 C 0 1 Y N N 6.789 -2.127 14.685 ? ? ? C17 NGV 15 NGV C5 C5 C 0 1 N N N 6.115 -3.357 14.632 ? ? ? C5 NGV 16 NGV O20 O20 O 0 1 N N N 5.503 -3.764 15.658 ? ? ? O20 NGV 17 NGV C6 C6 C 0 1 Y N N 6.807 -1.355 15.844 ? ? ? C6 NGV 18 NGV O21 O21 O 0 1 N N N 6.171 -1.717 16.957 ? ? ? O21 NGV 19 NGV C12 C12 C 0 1 N N N 7.462 -2.409 12.395 ? ? ? C12 NGV 20 NGV O18 O18 O 0 1 N N N 8.123 -1.944 11.344 ? ? ? O18 NGV 21 NGV C21 C21 C 0 1 Y N N 6.775 -3.617 12.329 ? ? ? C21 NGV 22 NGV C1 C1 C 0 1 Y N N 6.762 -4.361 11.157 ? ? ? C1 NGV 23 NGV C2 C2 C 0 1 Y N N 6.067 -5.560 11.112 ? ? ? C2 NGV 24 NGV C3 C3 C 0 1 Y N N 5.389 -6.061 12.206 ? ? ? C3 NGV 25 NGV C16 C16 C 0 1 Y N N 6.084 -4.102 13.445 ? ? ? C16 NGV 26 NGV C4 C4 C 0 1 Y N N 5.389 -5.312 13.374 ? ? ? C4 NGV 27 NGV O19 O19 O 0 1 N N N 4.727 -5.775 14.423 ? ? ? O19 NGV 28 NGV H151 1H15 H 0 0 N N N 10.932 4.024 12.081 ? ? ? H151 NGV 29 NGV H152 2H15 H 0 0 N N N 12.456 4.229 13.014 ? ? ? H152 NGV 30 NGV H153 3H15 H 0 0 N N N 12.015 2.674 12.228 ? ? ? H153 NGV 31 NGV H131 1H13 H 0 0 N N N 9.216 4.351 15.295 ? ? ? H131 NGV 32 NGV H132 2H13 H 0 0 N N N 9.574 4.289 17.051 ? ? ? H132 NGV 33 NGV H133 3H13 H 0 0 N N N 10.652 3.530 15.834 ? ? ? H133 NGV 34 NGV H81 1H8 H 0 1 N N N 7.463 2.686 17.371 ? ? ? H81 NGV 35 NGV H82 2H8 H 0 1 N N N 8.892 1.883 17.931 ? ? ? H82 NGV 36 NGV H11 H11 H 0 1 N N N 8.733 -0.128 12.691 ? ? ? H11 NGV 37 NGV H21 H21 H 0 1 N N N 5.712 -2.548 16.937 ? ? ? H21 NGV 38 NGV H1 H1 H 0 1 N N N 7.302 -4.001 10.265 ? ? ? H1 NGV 39 NGV H2 H2 H 0 1 N N N 6.053 -6.136 10.172 ? ? ? H2 NGV 40 NGV H3 H3 H 0 1 N N N 4.864 -7.029 12.149 ? ? ? H3 NGV 41 NGV H19 H19 H 0 1 N N N 4.727 -5.262 15.223 ? ? ? H19 NGV 42 # # 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 NGV O17 C14 DOUB N N 1 NGV C14 O16 SING N N 2 NGV C14 C10 SING N N 3 NGV O16 C15 SING N N 4 NGV C15 H151 SING N N 5 NGV C15 H152 SING N N 6 NGV C15 H153 SING N N 7 NGV C10 C9 DOUB N N 8 NGV C10 C19 SING N N 9 NGV C9 C13 SING N N 10 NGV C9 C8 SING N N 11 NGV C13 H131 SING N N 12 NGV C13 H132 SING N N 13 NGV C13 H133 SING N N 14 NGV C8 C7 SING N N 15 NGV C8 H81 SING N N 16 NGV C8 H82 SING N N 17 NGV C19 C20 DOUB Y N 18 NGV C19 C11 SING Y N 19 NGV C20 C7 SING N N 20 NGV C20 C6 SING Y N 21 NGV C7 O22 DOUB N N 22 NGV C11 C18 DOUB Y N 23 NGV C11 H11 SING N N 24 NGV C18 C17 SING Y N 25 NGV C18 C12 SING N N 26 NGV C17 C5 SING N N 27 NGV C17 C6 DOUB Y N 28 NGV C5 O20 DOUB N N 29 NGV C5 C16 SING N N 30 NGV C6 O21 SING N N 31 NGV O21 H21 SING N N 32 NGV C12 O18 DOUB N N 33 NGV C12 C21 SING N N 34 NGV C21 C1 DOUB Y N 35 NGV C21 C16 SING Y N 36 NGV C1 C2 SING Y N 37 NGV C1 H1 SING N N 38 NGV C2 C3 DOUB Y N 39 NGV C2 H2 SING N N 40 NGV C3 C4 SING Y N 41 NGV C3 H3 SING N N 42 NGV C16 C4 DOUB Y N 43 NGV C4 O19 SING N N 44 NGV O19 H19 SING N N 45 # # 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 NGV SMILES ACDLabs 10.04 "O=C1c4c(C(=O)c2c1cccc2O)c(O)c3c(C(=C(C)CC3=O)C(=O)OC)c4" NGV SMILES_CANONICAL CACTVS 3.341 "COC(=O)C1=C(C)CC(=O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc12" NGV SMILES CACTVS 3.341 "COC(=O)C1=C(C)CC(=O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc12" NGV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=C(c2cc3c(c(c2C(=O)C1)O)C(=O)c4c(cccc4O)C3=O)C(=O)OC" NGV SMILES "OpenEye OEToolkits" 1.5.0 "CC1=C(c2cc3c(c(c2C(=O)C1)O)C(=O)c4c(cccc4O)C3=O)C(=O)OC" NGV InChI InChI 1.03 "InChI=1S/C21H14O7/c1-8-6-13(23)16-10(14(8)21(27)28-2)7-11-17(20(16)26)19(25)15-9(18(11)24)4-3-5-12(15)22/h3-5,7,22,26H,6H2,1-2H3" NGV InChIKey InChI 1.03 QHNJNOBWURJIEK-UHFFFAOYSA-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 NGV "SYSTEMATIC NAME" ACDLabs 10.04 "methyl 5,7-dihydroxy-2-methyl-4,6,11-trioxo-3,4,6,11-tetrahydrotetracene-1-carboxylate" NGV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl 5,7-dihydroxy-2-methyl-4,6,11-trioxo-3H-tetracene-1-carboxylate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NGV "Create component" 2004-03-09 RCSB NGV "Modify descriptor" 2011-06-04 RCSB NGV "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id NGV _pdbx_chem_comp_synonyms.name NOGALAVIKETONE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##