data_FXH # _chem_comp.id FXH _chem_comp.name "1-[(dimethylamino)methyl]naphthalen-2-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H15 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-13 _chem_comp.pdbx_modified_date 2020-01-03 _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 201.264 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FXH _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 6HBR _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 FXH C10 C1 C 0 1 Y N N 136.227 -1.444 24.181 0.408 -2.470 -0.104 C10 FXH 1 FXH C13 C2 C 0 1 N N N 134.999 1.014 28.338 -3.213 2.176 -0.070 C13 FXH 2 FXH C15 C3 C 0 1 Y N N 139.557 -1.018 27.467 3.394 1.267 -0.201 C15 FXH 3 FXH C03 C4 C 0 1 Y N N 136.262 0.450 25.606 -0.438 -0.280 0.418 C03 FXH 4 FXH C04 C5 C 0 1 N N N 135.635 1.736 26.069 -1.581 0.619 0.811 C04 FXH 5 FXH C05 C6 C 0 1 Y N N 137.355 -0.045 26.240 0.845 0.255 0.214 C05 FXH 6 FXH C06 C7 C 0 1 Y N N 137.881 -1.224 25.831 1.908 -0.607 -0.154 C06 FXH 7 FXH C07 C8 C 0 1 Y N N 135.691 -0.250 24.581 -0.642 -1.622 0.259 C07 FXH 8 FXH C08 C9 C 0 1 Y N N 137.323 -1.918 24.813 1.661 -1.982 -0.309 C08 FXH 9 FXH C09 C10 C 0 1 Y N N 137.920 0.649 27.263 1.093 1.630 0.368 C09 FXH 10 FXH C11 C11 C 0 1 Y N N 138.982 -1.711 26.434 3.191 -0.069 -0.359 C11 FXH 11 FXH C12 C12 C 0 1 N N N 133.430 2.157 26.899 -2.903 0.020 -1.128 C12 FXH 12 FXH C14 C13 C 0 1 Y N N 139.026 0.152 27.883 2.348 2.114 0.162 C14 FXH 13 FXH N02 N1 N 0 1 N N N 134.590 1.322 26.979 -2.250 1.116 -0.399 N02 FXH 14 FXH O01 O1 O 0 1 N N N 134.563 0.279 23.982 -1.883 -2.139 0.457 O01 FXH 15 FXH H101 H1 H 0 0 N N N 135.780 -2.000 23.371 0.223 -3.527 -0.220 H101 FXH 16 FXH H131 H2 H 0 0 N N N 134.120 0.714 28.927 -2.691 3.006 0.406 H131 FXH 17 FXH H132 H3 H 0 0 N N N 135.729 0.191 28.324 -3.694 2.526 -0.984 H132 FXH 18 FXH H133 H4 H 0 0 N N N 135.459 1.904 28.793 -3.968 1.782 0.611 H133 FXH 19 FXH H151 H5 H 0 0 N N N 140.440 -1.410 27.951 4.381 1.677 -0.358 H151 FXH 20 FXH H041 H6 H 0 0 N N N 136.374 2.365 26.586 -2.293 0.059 1.416 H041 FXH 21 FXH H042 H7 H 0 0 N N N 135.213 2.291 25.218 -1.199 1.462 1.386 H042 FXH 22 FXH H081 H8 H 0 0 N N N 137.756 -2.857 24.503 2.464 -2.649 -0.590 H081 FXH 23 FXH H091 H9 H 0 0 N N N 137.494 1.589 27.582 0.293 2.299 0.648 H091 FXH 24 FXH H111 H10 H 0 0 N N N 139.411 -2.646 26.104 4.011 -0.714 -0.640 H111 FXH 25 FXH H122 H11 H 0 0 N N N 132.670 1.799 27.609 -3.646 -0.452 -0.485 H122 FXH 26 FXH H123 H12 H 0 0 N N N 133.706 3.192 27.149 -3.391 0.415 -2.018 H123 FXH 27 FXH H121 H13 H 0 0 N N N 133.023 2.122 25.878 -2.155 -0.718 -1.420 H121 FXH 28 FXH H141 H14 H 0 0 N N N 139.476 0.691 28.703 2.537 3.171 0.281 H141 FXH 29 FXH H011 H16 H 0 0 N N N 134.344 1.107 24.393 -2.052 -2.418 1.367 H011 FXH 30 # # 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 FXH O01 C07 SING N N 1 FXH C10 C07 DOUB Y N 2 FXH C10 C08 SING Y N 3 FXH C07 C03 SING Y N 4 FXH C08 C06 DOUB Y N 5 FXH C03 C04 SING N N 6 FXH C03 C05 DOUB Y N 7 FXH C06 C05 SING Y N 8 FXH C06 C11 SING Y N 9 FXH C04 N02 SING N N 10 FXH C05 C09 SING Y N 11 FXH C11 C15 DOUB Y N 12 FXH C12 N02 SING N N 13 FXH N02 C13 SING N N 14 FXH C09 C14 DOUB Y N 15 FXH C15 C14 SING Y N 16 FXH C10 H101 SING N N 17 FXH C13 H131 SING N N 18 FXH C13 H132 SING N N 19 FXH C13 H133 SING N N 20 FXH C15 H151 SING N N 21 FXH C04 H041 SING N N 22 FXH C04 H042 SING N N 23 FXH C08 H081 SING N N 24 FXH C09 H091 SING N N 25 FXH C11 H111 SING N N 26 FXH C12 H122 SING N N 27 FXH C12 H123 SING N N 28 FXH C12 H121 SING N N 29 FXH C14 H141 SING N N 30 FXH O01 H011 SING N N 31 # # 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 FXH InChI InChI 1.03 "InChI=1S/C13H15NO/c1-14(2)9-12-11-6-4-3-5-10(11)7-8-13(12)15/h3-8,15H,9H2,1-2H3" FXH InChIKey InChI 1.03 GOHHBFSPKLRUNF-UHFFFAOYSA-N FXH SMILES_CANONICAL CACTVS 3.385 "CN(C)Cc1c(O)ccc2ccccc12" FXH SMILES CACTVS 3.385 "CN(C)Cc1c(O)ccc2ccccc12" FXH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN(C)Cc1c2ccccc2ccc1O" FXH SMILES "OpenEye OEToolkits" 2.0.6 "CN(C)Cc1c2ccccc2ccc1O" # _pdbx_chem_comp_identifier.comp_id FXH _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "1-[(dimethylamino)methyl]naphthalen-2-ol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FXH "Create component" 2018-08-13 RCSB FXH "Initial release" 2020-01-08 RCSB ##