data_HMV # _chem_comp.id HMV _chem_comp.name "2-[(9H-carbazol-3-yl)oxy]-N,N-dimethylethan-1-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H18 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-12 _chem_comp.pdbx_modified_date 2019-04-05 _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 254.327 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HMV _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 6E1V _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 HMV C10 C1 C 0 1 Y N N 38.850 37.205 23.542 0.137 0.480 0.324 C10 HMV 1 HMV C13 C2 C 0 1 Y N N 37.484 34.951 24.537 0.484 -2.257 -0.045 C13 HMV 2 HMV C15 C3 C 0 1 N N N 40.814 38.339 24.975 -3.282 -0.805 0.555 C15 HMV 3 HMV C01 C4 C 0 1 Y N N 35.649 36.977 19.143 5.462 1.104 -0.193 C01 HMV 4 HMV C02 C5 C 0 1 Y N N 36.657 37.934 19.348 4.568 2.140 0.031 C02 HMV 5 HMV C03 C6 C 0 1 Y N N 37.438 37.909 20.512 3.219 1.881 0.150 C03 HMV 6 HMV C04 C7 C 0 1 Y N N 37.209 36.919 21.498 2.754 0.572 0.044 C04 HMV 7 HMV C05 C8 C 0 1 Y N N 36.223 35.983 21.299 3.658 -0.477 -0.183 C05 HMV 8 HMV C06 C9 C 0 1 Y N N 35.434 36.000 20.113 5.015 -0.196 -0.299 C06 HMV 9 HMV C07 C10 C 0 1 Y N N 37.810 36.613 22.795 1.414 -0.037 0.119 C07 HMV 10 HMV C08 C11 C 0 1 Y N N 37.151 35.512 23.286 1.592 -1.416 -0.067 C08 HMV 11 HMV C11 C12 C 0 1 Y N N 39.191 36.647 24.781 -0.953 -0.370 0.343 C11 HMV 12 HMV C12 C13 C 0 1 Y N N 38.515 35.536 25.272 -0.776 -1.737 0.154 C12 HMV 13 HMV C16 C14 C 0 1 N N N 42.195 38.524 25.600 -4.597 -0.062 0.797 C16 HMV 14 HMV C18 C15 C 0 1 N N N 42.451 37.622 27.794 -5.119 0.073 -1.563 C18 HMV 15 HMV C19 C16 C 0 1 N N N 42.870 39.946 27.371 -5.990 1.736 -0.034 C19 HMV 16 HMV N09 N1 N 0 1 Y N N 36.203 35.150 22.378 2.944 -1.661 -0.246 N09 HMV 17 HMV N17 N2 N 0 1 N N N 42.060 38.792 27.020 -4.868 0.836 -0.334 N17 HMV 18 HMV O14 O1 O 0 1 N N N 40.225 37.200 25.547 -2.201 0.130 0.547 O14 HMV 19 HMV H1 H1 H 0 1 N N N 39.373 38.072 23.166 -0.001 1.541 0.471 H1 HMV 20 HMV H2 H2 H 0 1 N N N 36.954 34.090 24.916 0.612 -3.320 -0.191 H2 HMV 21 HMV H3 H3 H 0 1 N N N 40.912 38.202 23.888 -3.125 -1.535 1.349 H3 HMV 22 HMV H4 H4 H 0 1 N N N 40.191 39.223 25.178 -3.326 -1.317 -0.406 H4 HMV 23 HMV H5 H5 H 0 1 N N N 35.049 36.998 18.245 6.516 1.317 -0.285 H5 HMV 24 HMV H6 H6 H 0 1 N N N 36.832 38.696 18.602 4.930 3.155 0.112 H6 HMV 25 HMV H7 H7 H 0 1 N N N 38.215 38.645 20.657 2.525 2.690 0.325 H7 HMV 26 HMV H8 H8 H 0 1 N N N 34.667 35.254 19.965 5.719 -0.995 -0.474 H8 HMV 27 HMV H9 H9 H 0 1 N N N 38.790 35.122 26.231 -1.632 -2.395 0.169 H9 HMV 28 HMV H10 H10 H 0 1 N N N 42.787 37.608 25.456 -5.409 -0.782 0.891 H10 HMV 29 HMV H11 H11 H 0 1 N N N 42.705 39.370 25.116 -4.521 0.522 1.714 H11 HMV 30 HMV H12 H12 H 0 1 N N N 42.344 37.839 28.867 -5.982 -0.576 -1.418 H12 HMV 31 HMV H13 H13 H 0 1 N N N 41.806 36.773 27.526 -5.317 0.762 -2.385 H13 HMV 32 HMV H14 H14 H 0 1 N N N 43.499 37.370 27.574 -4.244 -0.533 -1.800 H14 HMV 33 HMV H15 H15 H 0 1 N N N 42.770 40.152 28.447 -5.748 2.339 0.841 H15 HMV 34 HMV H16 H16 H 0 1 N N N 43.924 39.740 27.134 -6.169 2.390 -0.888 H16 HMV 35 HMV H17 H17 H 0 1 N N N 42.530 40.821 26.797 -6.884 1.147 0.166 H17 HMV 36 HMV H18 H18 H 0 1 N N N 35.577 34.378 22.488 3.334 -2.536 -0.395 H18 HMV 37 # # 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 HMV C01 C02 DOUB Y N 1 HMV C01 C06 SING Y N 2 HMV C02 C03 SING Y N 3 HMV C06 C05 DOUB Y N 4 HMV C03 C04 DOUB Y N 5 HMV C05 C04 SING Y N 6 HMV C05 N09 SING Y N 7 HMV C04 C07 SING Y N 8 HMV N09 C08 SING Y N 9 HMV C07 C08 DOUB Y N 10 HMV C07 C10 SING Y N 11 HMV C08 C13 SING Y N 12 HMV C10 C11 DOUB Y N 13 HMV C13 C12 DOUB Y N 14 HMV C11 C12 SING Y N 15 HMV C11 O14 SING N N 16 HMV C15 O14 SING N N 17 HMV C15 C16 SING N N 18 HMV C16 N17 SING N N 19 HMV N17 C19 SING N N 20 HMV N17 C18 SING N N 21 HMV C10 H1 SING N N 22 HMV C13 H2 SING N N 23 HMV C15 H3 SING N N 24 HMV C15 H4 SING N N 25 HMV C01 H5 SING N N 26 HMV C02 H6 SING N N 27 HMV C03 H7 SING N N 28 HMV C06 H8 SING N N 29 HMV C12 H9 SING N N 30 HMV C16 H10 SING N N 31 HMV C16 H11 SING N N 32 HMV C18 H12 SING N N 33 HMV C18 H13 SING N N 34 HMV C18 H14 SING N N 35 HMV C19 H15 SING N N 36 HMV C19 H16 SING N N 37 HMV C19 H17 SING N N 38 HMV N09 H18 SING N N 39 # # 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 HMV SMILES ACDLabs 12.01 "c1c(ccc3c1c2ccccc2n3)OCCN(C)C" HMV InChI InChI 1.03 "InChI=1S/C16H18N2O/c1-18(2)9-10-19-12-7-8-16-14(11-12)13-5-3-4-6-15(13)17-16/h3-8,11,17H,9-10H2,1-2H3" HMV InChIKey InChI 1.03 IIXIJWXGDDCXBA-UHFFFAOYSA-N HMV SMILES_CANONICAL CACTVS 3.385 "CN(C)CCOc1ccc2[nH]c3ccccc3c2c1" HMV SMILES CACTVS 3.385 "CN(C)CCOc1ccc2[nH]c3ccccc3c2c1" HMV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN(C)CCOc1ccc2c(c1)c3ccccc3[nH]2" HMV SMILES "OpenEye OEToolkits" 2.0.6 "CN(C)CCOc1ccc2c(c1)c3ccccc3[nH]2" # # 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 HMV "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(9H-carbazol-3-yl)oxy]-N,N-dimethylethan-1-amine" HMV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(9~{H}-carbazol-3-yloxy)-~{N},~{N}-dimethyl-ethanamine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HMV "Create component" 2018-07-12 RCSB HMV "Initial release" 2019-04-10 RCSB ##