data_JGT # _chem_comp.id JGT _chem_comp.name "~{N}-(2-bromanyl-4-methyl-naphthalen-1-yl)-4,5-dihydro-1~{H}-imidazol-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H14 Br N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-25 _chem_comp.pdbx_modified_date 2019-03-22 _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 304.185 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JGT _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 6QSW _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 JGT C2 C1 C 0 1 Y N N 45.508 -2.774 12.966 0.112 1.129 0.148 C2 JGT 1 JGT C3 C2 C 0 1 Y N N 45.955 -1.601 12.360 0.301 -0.192 0.494 C3 JGT 2 JGT C13 C3 C 0 1 Y N N 46.472 -3.031 8.945 3.915 -0.563 -0.313 C13 JGT 3 JGT C15 C4 C 0 1 Y N N 46.941 -1.922 8.239 4.106 -1.868 0.026 C15 JGT 4 JGT C17 C5 C 0 1 Y N N 47.058 -0.700 8.913 3.059 -2.641 0.522 C17 JGT 5 JGT C19 C6 C 0 1 Y N N 46.734 -0.582 10.269 1.814 -2.114 0.682 C19 JGT 6 JGT C23 C7 C 0 1 N N N 45.273 0.631 12.878 -1.763 -1.368 0.141 C23 JGT 7 JGT C25 C8 C 0 1 N N N 43.578 1.899 12.113 -3.658 -2.439 -0.614 C25 JGT 8 JGT C28 C9 C 0 1 N N N 44.510 2.789 12.993 -3.007 -1.610 -1.738 C28 JGT 9 JGT BR1 BR1 BR 0 0 N N N 45.085 -2.867 14.747 -1.597 1.913 0.349 BR1 JGT 10 JGT C4 C10 C 0 1 Y N N 46.276 -1.702 10.995 1.578 -0.773 0.342 C4 JGT 11 JGT C5 C11 C 0 1 Y N N 46.148 -2.934 10.312 2.643 0.015 -0.162 C5 JGT 12 JGT C6 C12 C 0 1 Y N N 45.697 -4.080 10.981 2.409 1.358 -0.502 C6 JGT 13 JGT C7 C13 C 0 1 Y N N 45.371 -3.980 12.321 1.168 1.894 -0.340 C7 JGT 14 JGT C9 C14 C 0 1 N N N 45.524 -5.446 10.302 3.533 2.207 -1.038 C9 JGT 15 JGT N21 N1 N 0 1 N N N 46.043 -0.442 13.110 -0.763 -0.950 0.989 N21 JGT 16 JGT N24 N2 N 0 1 N N N 44.189 0.567 12.206 -2.773 -2.202 0.538 N24 JGT 17 JGT N31 N3 N 0 1 N N N 45.573 1.836 13.294 -1.833 -1.001 -1.097 N31 JGT 18 JGT H1 H1 H 0 1 N N N 46.356 -3.976 8.436 4.736 0.024 -0.695 H1 JGT 19 JGT H2 H2 H 0 1 N N N 47.208 -2.005 7.196 5.085 -2.310 -0.091 H2 JGT 20 JGT H3 H3 H 0 1 N N N 47.406 0.169 8.375 3.237 -3.674 0.784 H3 JGT 21 JGT H4 H4 H 0 1 N N N 46.835 0.373 10.763 1.011 -2.725 1.066 H4 JGT 22 JGT H5 H5 H 0 1 N N N 43.564 2.253 11.072 -4.665 -2.077 -0.406 H5 JGT 23 JGT H6 H6 H 0 1 N N N 44.889 3.658 12.435 -2.701 -2.256 -2.561 H6 JGT 24 JGT H7 H7 H 0 1 N N N 45.011 -4.845 12.858 0.997 2.928 -0.604 H7 JGT 25 JGT H8 H8 H 0 1 N N N 46.458 -6.020 10.389 3.561 2.127 -2.125 H8 JGT 26 JGT H9 H9 H 0 1 N N N 44.708 -5.998 10.791 3.371 3.247 -0.754 H9 JGT 27 JGT H10 H10 H 0 1 N N N 45.282 -5.299 9.239 4.479 1.860 -0.624 H10 JGT 28 JGT H11 H11 H 0 1 N N N 46.708 -0.403 13.856 -0.796 -1.181 1.930 H11 JGT 29 JGT H12 H12 H 0 1 N N N 43.812 -0.267 11.803 -2.885 -2.574 1.427 H12 JGT 30 JGT H13 H13 H 0 1 N N N 44.001 3.133 13.906 -3.693 -0.839 -2.091 H13 JGT 31 JGT H14 H14 H 0 1 N N N 42.553 1.890 12.511 -3.675 -3.498 -0.874 H14 JGT 32 # # 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 JGT C15 C17 DOUB Y N 1 JGT C15 C13 SING Y N 2 JGT C17 C19 SING Y N 3 JGT C13 C5 DOUB Y N 4 JGT C19 C4 DOUB Y N 5 JGT C9 C6 SING N N 6 JGT C5 C6 SING Y N 7 JGT C5 C4 SING Y N 8 JGT C6 C7 DOUB Y N 9 JGT C4 C3 SING Y N 10 JGT C25 N24 SING N N 11 JGT C25 C28 SING N N 12 JGT N24 C23 SING N N 13 JGT C7 C2 SING Y N 14 JGT C3 C2 DOUB Y N 15 JGT C3 N21 SING N N 16 JGT C23 N21 SING N N 17 JGT C23 N31 DOUB N N 18 JGT C2 BR1 SING N N 19 JGT C28 N31 SING N N 20 JGT C13 H1 SING N N 21 JGT C15 H2 SING N N 22 JGT C17 H3 SING N N 23 JGT C19 H4 SING N N 24 JGT C25 H5 SING N N 25 JGT C28 H6 SING N N 26 JGT C7 H7 SING N N 27 JGT C9 H8 SING N N 28 JGT C9 H9 SING N N 29 JGT C9 H10 SING N N 30 JGT N21 H11 SING N N 31 JGT N24 H12 SING N N 32 JGT C28 H13 SING N N 33 JGT C25 H14 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 JGT InChI InChI 1.03 "InChI=1S/C14H14BrN3/c1-9-8-12(15)13(18-14-16-6-7-17-14)11-5-3-2-4-10(9)11/h2-5,8H,6-7H2,1H3,(H2,16,17,18)" JGT InChIKey InChI 1.03 UYAOIRISFNRFCT-UHFFFAOYSA-N JGT SMILES_CANONICAL CACTVS 3.385 "Cc1cc(Br)c(NC2=NCCN2)c3ccccc13" JGT SMILES CACTVS 3.385 "Cc1cc(Br)c(NC2=NCCN2)c3ccccc13" JGT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(c(c2c1cccc2)NC3=NCCN3)Br" JGT SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(c(c2c1cccc2)NC3=NCCN3)Br" # _pdbx_chem_comp_identifier.comp_id JGT _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 "~{N}-(2-bromanyl-4-methyl-naphthalen-1-yl)-4,5-dihydro-1~{H}-imidazol-2-amine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JGT "Create component" 2019-02-25 RCSB JGT "Initial release" 2019-03-27 RCSB ##