data_GWV # _chem_comp.id GWV _chem_comp.name "~{N},~{N}-dimethyl-4-[(propan-2-ylamino)methyl]aniline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H20 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-01 _chem_comp.pdbx_modified_date 2018-07-13 _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 192.301 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GWV _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 5QIE _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 GWV N1 N1 N 0 1 N N N 28.476 9.992 27.037 -3.694 0.008 0.282 N1 GWV 1 GWV C4 C1 C 0 1 Y N N 28.183 13.298 29.686 0.370 0.015 -0.622 C4 GWV 2 GWV C5 C2 C 0 1 Y N N 27.322 13.184 28.632 -0.338 -1.173 -0.636 C5 GWV 3 GWV C6 C3 C 0 1 Y N N 27.374 12.097 27.765 -1.686 -1.179 -0.337 C6 GWV 4 GWV C7 C4 C 0 1 Y N N 28.303 11.087 27.957 -2.331 0.011 -0.021 C7 GWV 5 GWV C8 C5 C 0 1 Y N N 29.170 11.163 29.066 -1.617 1.202 -0.008 C8 GWV 6 GWV C10 C6 C 0 1 N N N 27.358 9.222 26.447 -4.374 1.264 0.608 C10 GWV 7 GWV C11 C7 C 0 1 N N N 29.712 9.160 27.159 -4.446 -1.249 0.267 C11 GWV 8 GWV C9 C8 C 0 1 Y N N 29.113 12.269 29.919 -0.269 1.201 -0.308 C9 GWV 9 GWV C3 C9 C 0 1 N N N 28.156 14.550 30.541 1.843 0.017 -0.943 C3 GWV 10 GWV N N2 N 0 1 N N N 29.347 15.412 30.238 2.613 -0.179 0.292 N GWV 11 GWV C1 C10 C 0 1 N N N 29.317 16.236 28.988 4.056 -0.184 0.017 C1 GWV 12 GWV C2 C11 C 0 1 N N N 29.591 15.297 27.806 4.576 1.255 -0.001 C2 GWV 13 GWV C C12 C 0 1 N N N 28.009 17.002 28.704 4.781 -0.974 1.108 C GWV 14 GWV H1 H1 H 0 1 N N N 26.584 13.955 28.468 0.164 -2.097 -0.882 H1 GWV 15 GWV H2 H2 H 0 1 N N N 26.685 12.040 26.936 -2.238 -2.107 -0.348 H2 GWV 16 GWV H3 H3 H 0 1 N N N 29.877 10.369 29.256 -2.115 2.128 0.237 H3 GWV 17 GWV H4 H4 H 0 1 N N N 26.468 9.865 26.373 -5.427 1.066 0.809 H4 GWV 18 GWV H5 H5 H 0 1 N N N 27.643 8.873 25.443 -3.913 1.708 1.490 H5 GWV 19 GWV H6 H6 H 0 1 N N N 27.132 8.356 27.086 -4.288 1.953 -0.232 H6 GWV 20 GWV H7 H7 H 0 1 N N N 30.519 9.764 27.600 -4.412 -1.705 1.256 H7 GWV 21 GWV H8 H8 H 0 1 N N N 29.508 8.293 27.805 -5.482 -1.050 -0.006 H8 GWV 22 GWV H9 H9 H 0 1 N N N 30.019 8.811 26.162 -4.003 -1.928 -0.462 H9 GWV 23 GWV H10 H10 H 0 1 N N N 29.786 12.334 30.761 0.288 2.126 -0.294 H10 GWV 24 GWV H11 H11 H 0 1 N N N 27.236 15.114 30.329 2.063 -0.791 -1.641 H11 GWV 25 GWV H12 H12 H 0 1 N N N 28.175 14.265 31.603 2.115 0.971 -1.393 H12 GWV 26 GWV H13 H13 H 0 1 N N N 30.143 14.810 30.178 2.332 -1.027 0.763 H13 GWV 27 GWV H15 H15 H 0 1 N N N 30.135 16.970 29.035 4.240 -0.648 -0.951 H15 GWV 28 GWV H16 H16 H 0 1 N N N 30.522 14.739 27.988 4.060 1.819 -0.778 H16 GWV 29 GWV H17 H17 H 0 1 N N N 28.755 14.590 27.698 4.392 1.720 0.968 H17 GWV 30 GWV H18 H18 H 0 1 N N N 29.692 15.888 26.884 5.647 1.253 -0.205 H18 GWV 31 GWV H19 H19 H 0 1 N N N 27.793 17.683 29.541 4.411 -1.999 1.121 H19 GWV 32 GWV H20 H20 H 0 1 N N N 28.119 17.584 27.777 5.852 -0.977 0.904 H20 GWV 33 GWV H21 H21 H 0 1 N N N 27.182 16.286 28.591 4.597 -0.509 2.077 H21 GWV 34 # 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 GWV C10 N1 SING N N 1 GWV N1 C11 SING N N 2 GWV N1 C7 SING N N 3 GWV C6 C7 DOUB Y N 4 GWV C6 C5 SING Y N 5 GWV C2 C1 SING N N 6 GWV C7 C8 SING Y N 7 GWV C5 C4 DOUB Y N 8 GWV C C1 SING N N 9 GWV C1 N SING N N 10 GWV C8 C9 DOUB Y N 11 GWV C4 C9 SING Y N 12 GWV C4 C3 SING N N 13 GWV N C3 SING N N 14 GWV C5 H1 SING N N 15 GWV C6 H2 SING N N 16 GWV C8 H3 SING N N 17 GWV C10 H4 SING N N 18 GWV C10 H5 SING N N 19 GWV C10 H6 SING N N 20 GWV C11 H7 SING N N 21 GWV C11 H8 SING N N 22 GWV C11 H9 SING N N 23 GWV C9 H10 SING N N 24 GWV C3 H11 SING N N 25 GWV C3 H12 SING N N 26 GWV N H13 SING N N 27 GWV C1 H15 SING N N 28 GWV C2 H16 SING N N 29 GWV C2 H17 SING N N 30 GWV C2 H18 SING N N 31 GWV C H19 SING N N 32 GWV C H20 SING N N 33 GWV C H21 SING N N 34 # 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 GWV InChI InChI 1.03 "InChI=1S/C12H20N2/c1-10(2)13-9-11-5-7-12(8-6-11)14(3)4/h5-8,10,13H,9H2,1-4H3" GWV InChIKey InChI 1.03 NZXPKDJRJFKEIC-UHFFFAOYSA-N GWV SMILES_CANONICAL CACTVS 3.385 "CC(C)NCc1ccc(cc1)N(C)C" GWV SMILES CACTVS 3.385 "CC(C)NCc1ccc(cc1)N(C)C" GWV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)NCc1ccc(cc1)N(C)C" GWV SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)NCc1ccc(cc1)N(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 GWV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N},~{N}-dimethyl-4-[(propan-2-ylamino)methyl]aniline" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GWV "Create component" 2018-06-01 RCSB GWV "Initial release" 2018-07-18 RCSB #