data_P6N # _chem_comp.id P6N _chem_comp.name "(2~{S})-2-methyl-3,4-dihydro-2~{H}-naphthalen-1-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H12 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-16 _chem_comp.pdbx_modified_date 2020-04-24 _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 160.212 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P6N _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 6YNQ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 P6N C11 C1 C 0 1 N N N 6.482 -0.407 18.656 -1.001 0.837 0.083 C11 P6N 1 P6N C10 C2 C 0 1 Y N N 5.501 0.531 19.529 0.424 0.454 0.045 C10 P6N 2 P6N C01 C3 C 0 1 N N N 7.941 -2.435 18.418 -3.408 0.205 -0.043 C01 P6N 3 P6N C02 C4 C 0 1 N N S 6.909 -1.697 19.255 -2.012 -0.247 0.391 C02 P6N 4 P6N C03 C5 C 0 1 N N N 7.403 -1.450 20.672 -1.599 -1.496 -0.398 C03 P6N 5 P6N C04 C6 C 0 1 N N N 6.351 -0.821 21.623 -0.245 -1.988 0.105 C04 P6N 6 P6N C05 C7 C 0 1 Y N N 5.459 0.307 20.929 0.787 -0.894 0.051 C05 P6N 7 P6N C06 C8 C 0 1 Y N N 4.608 1.091 21.721 2.126 -1.234 0.010 C06 P6N 8 P6N C07 C9 C 0 1 Y N N 3.827 2.077 21.107 3.096 -0.249 -0.033 C07 P6N 9 P6N C08 C10 C 0 1 Y N N 3.875 2.297 19.703 2.739 1.088 -0.036 C08 P6N 10 P6N C09 C11 C 0 1 Y N N 4.713 1.520 18.894 1.408 1.446 0.002 C09 P6N 11 P6N O12 O1 O 0 1 N N N 6.849 -0.027 17.585 -1.349 1.981 -0.120 O12 P6N 12 P6N H013 H1 H 0 0 N N N 8.212 -3.377 18.916 -3.409 0.403 -1.115 H013 P6N 13 P6N H1 H2 H 0 1 N N N 7.520 -2.653 17.426 -4.130 -0.580 0.182 H1 P6N 14 P6N H012 H3 H 0 0 N N N 8.838 -1.808 18.306 -3.680 1.113 0.495 H012 P6N 15 P6N H021 H4 H 0 0 N N N 6.022 -2.344 19.326 -2.009 -0.464 1.460 H021 P6N 16 P6N H031 H5 H 0 0 N N N 7.718 -2.414 21.098 -2.345 -2.279 -0.257 H031 P6N 17 P6N H032 H6 H 0 0 N N N 8.268 -0.772 20.620 -1.526 -1.250 -1.457 H032 P6N 18 P6N H041 H7 H 0 0 N N N 5.685 -1.619 21.982 -0.349 -2.331 1.134 H041 P6N 19 P6N H042 H8 H 0 0 N N N 6.879 -0.371 22.477 0.086 -2.820 -0.516 H042 P6N 20 P6N H061 H9 H 0 0 N N N 4.556 0.936 22.789 2.417 -2.274 0.012 H061 P6N 21 P6N H071 H10 H 0 0 N N N 3.173 2.685 21.714 4.140 -0.525 -0.064 H071 P6N 22 P6N H081 H11 H 0 0 N N N 3.262 3.067 19.258 3.503 1.851 -0.069 H081 P6N 23 P6N H091 H12 H 0 0 N N N 4.756 1.670 17.825 1.126 2.488 -0.002 H091 P6N 24 # # 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 P6N O12 C11 DOUB N N 1 P6N C01 C02 SING N N 2 P6N C11 C02 SING N N 3 P6N C11 C10 SING N N 4 P6N C09 C10 DOUB Y N 5 P6N C09 C08 SING Y N 6 P6N C02 C03 SING N N 7 P6N C10 C05 SING Y N 8 P6N C08 C07 DOUB Y N 9 P6N C03 C04 SING N N 10 P6N C05 C04 SING N N 11 P6N C05 C06 DOUB Y N 12 P6N C07 C06 SING Y N 13 P6N C01 H013 SING N N 14 P6N C01 H1 SING N N 15 P6N C01 H012 SING N N 16 P6N C02 H021 SING N N 17 P6N C03 H031 SING N N 18 P6N C03 H032 SING N N 19 P6N C04 H041 SING N N 20 P6N C04 H042 SING N N 21 P6N C06 H061 SING N N 22 P6N C07 H071 SING N N 23 P6N C08 H081 SING N N 24 P6N C09 H091 SING N N 25 # # 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 P6N InChI InChI 1.03 "InChI=1S/C11H12O/c1-8-6-7-9-4-2-3-5-10(9)11(8)12/h2-5,8H,6-7H2,1H3/t8-/m0/s1" P6N InChIKey InChI 1.03 GANIBVZSZGNMNB-QMMMGPOBSA-N P6N SMILES_CANONICAL CACTVS 3.385 C[C@H]1CCc2ccccc2C1=O P6N SMILES CACTVS 3.385 C[CH]1CCc2ccccc2C1=O P6N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C[C@H]1CCc2ccccc2C1=O P6N SMILES "OpenEye OEToolkits" 2.0.7 CC1CCc2ccccc2C1=O # _pdbx_chem_comp_identifier.comp_id P6N _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{S})-2-methyl-3,4-dihydro-2~{H}-naphthalen-1-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P6N "Create component" 2020-04-16 PDBE P6N "Initial release" 2020-04-29 RCSB ##