data_2L2 # _chem_comp.id 2L2 _chem_comp.name "2-[(4-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H18 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-11-25 _chem_comp.pdbx_modified_date 2014-04-11 _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 242.320 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2L2 _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 4NP3 _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 2L2 CAH CAH C 0 1 N N N 12.289 -5.890 1.243 0.268 1.128 -0.832 CAH 2L2 1 2L2 CAG CAG C 0 1 N N N 12.837 -4.630 0.544 -0.724 1.878 0.058 CAG 2L2 2 2L2 CAO CAO C 0 1 Y N N 11.977 -4.206 -0.506 -2.014 1.104 0.156 CAO 2L2 3 2L2 CAE CAE C 0 1 Y N N 12.502 -3.316 -1.472 -3.147 1.764 0.608 CAE 2L2 4 2L2 CAC CAC C 0 1 Y N N 11.724 -2.860 -2.549 -4.350 1.095 0.718 CAC 2L2 5 2L2 CAD CAD C 0 1 Y N N 10.379 -3.282 -2.657 -4.429 -0.241 0.378 CAD 2L2 6 2L2 CAM CAM C 0 1 Y N N 9.850 -4.158 -1.698 -3.299 -0.905 -0.076 CAM 2L2 7 2L2 NAB NAB N 0 1 N N N 8.548 -4.584 -1.814 -3.376 -2.256 -0.421 NAB 2L2 8 2L2 CAQ CAQ C 0 1 Y N N 10.621 -4.640 -0.608 -2.086 -0.227 -0.189 CAQ 2L2 9 2L2 CAJ CAJ C 0 1 N N N 10.039 -5.549 0.368 -0.887 -0.984 -0.697 CAJ 2L2 10 2L2 NAR NAR N 0 1 N N N 10.865 -5.674 1.601 0.349 -0.267 -0.368 NAR 2L2 11 2L2 CAI CAI C 0 1 N N N 10.324 -6.721 2.516 1.520 -0.945 -0.942 CAI 2L2 12 2L2 CAP CAP C 0 1 Y N N 11.095 -6.711 3.826 2.779 -0.315 -0.405 CAP 2L2 13 2L2 NAL NAL N 0 1 Y N N 10.989 -5.735 4.714 3.563 0.610 -1.039 NAL 2L2 14 2L2 CAF CAF C 0 1 Y N N 11.832 -6.037 5.719 4.585 0.905 -0.208 CAF 2L2 15 2L2 NAK NAK N 0 1 Y N N 12.446 -7.194 5.444 4.450 0.207 0.886 NAK 2L2 16 2L2 CAN CAN C 0 1 Y N N 11.981 -7.617 4.263 3.345 -0.548 0.795 CAN 2L2 17 2L2 CAA CAA C 0 1 N N N 12.435 -8.904 3.543 2.829 -1.494 1.849 CAA 2L2 18 2L2 H1 H1 H 0 1 N N N 12.370 -6.751 0.564 -0.077 1.150 -1.865 H1 2L2 19 2L2 H2 H2 H 0 1 N N N 12.871 -6.086 2.155 1.251 1.594 -0.764 H2 2L2 20 2L2 H3 H3 H 0 1 N N N 13.829 -4.855 0.126 -0.297 1.998 1.054 H3 2L2 21 2L2 H4 H4 H 0 1 N N N 12.926 -3.820 1.283 -0.924 2.859 -0.371 H4 2L2 22 2L2 H5 H5 H 0 1 N N N 13.524 -2.979 -1.379 -3.088 2.809 0.876 H5 2L2 23 2L2 H6 H6 H 0 1 N N N 12.148 -2.195 -3.286 -5.228 1.616 1.071 H6 2L2 24 2L2 H7 H7 H 0 1 N N N 9.763 -2.932 -3.472 -5.368 -0.768 0.465 H7 2L2 25 2L2 H8 H8 H 0 1 N N N 8.329 -5.199 -1.056 -4.219 -2.729 -0.343 H8 2L2 26 2L2 H9 H9 H 0 1 N N N 7.935 -3.794 -1.790 -2.587 -2.721 -0.739 H9 2L2 27 2L2 H10 H10 H 0 1 N N N 9.043 -5.174 0.648 -0.863 -1.971 -0.236 H10 2L2 28 2L2 H11 H11 H 0 1 N N N 9.941 -6.543 -0.092 -0.962 -1.094 -1.778 H11 2L2 29 2L2 H13 H13 H 0 1 N N N 9.262 -6.517 2.716 1.497 -2.000 -0.670 H13 2L2 30 2L2 H14 H14 H 0 1 N N N 10.425 -7.708 2.041 1.500 -0.849 -2.027 H14 2L2 31 2L2 H15 H15 H 0 1 N N N 10.398 -4.931 4.651 3.414 0.983 -1.922 H15 2L2 32 2L2 H16 H16 H 0 1 N N N 11.988 -5.441 6.606 5.383 1.604 -0.414 H16 2L2 33 2L2 H18 H18 H 0 1 N N N 13.196 -9.415 4.150 3.261 -2.483 1.692 H18 2L2 34 2L2 H19 H19 H 0 1 N N N 11.571 -9.570 3.402 3.110 -1.127 2.836 H19 2L2 35 2L2 H20 H20 H 0 1 N N N 12.861 -8.645 2.563 1.743 -1.557 1.780 H20 2L2 36 # 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 2L2 CAD CAC DOUB Y N 1 2L2 CAD CAM SING Y N 2 2L2 CAC CAE SING Y N 3 2L2 NAB CAM SING N N 4 2L2 CAM CAQ DOUB Y N 5 2L2 CAE CAO DOUB Y N 6 2L2 CAQ CAO SING Y N 7 2L2 CAQ CAJ SING N N 8 2L2 CAO CAG SING N N 9 2L2 CAJ NAR SING N N 10 2L2 CAG CAH SING N N 11 2L2 CAH NAR SING N N 12 2L2 NAR CAI SING N N 13 2L2 CAI CAP SING N N 14 2L2 CAA CAN SING N N 15 2L2 CAP CAN DOUB Y N 16 2L2 CAP NAL SING Y N 17 2L2 CAN NAK SING Y N 18 2L2 NAL CAF SING Y N 19 2L2 NAK CAF DOUB Y N 20 2L2 CAH H1 SING N N 21 2L2 CAH H2 SING N N 22 2L2 CAG H3 SING N N 23 2L2 CAG H4 SING N N 24 2L2 CAE H5 SING N N 25 2L2 CAC H6 SING N N 26 2L2 CAD H7 SING N N 27 2L2 NAB H8 SING N N 28 2L2 NAB H9 SING N N 29 2L2 CAJ H10 SING N N 30 2L2 CAJ H11 SING N N 31 2L2 CAI H13 SING N N 32 2L2 CAI H14 SING N N 33 2L2 NAL H15 SING N N 34 2L2 CAF H16 SING N N 35 2L2 CAA H18 SING N N 36 2L2 CAA H19 SING N N 37 2L2 CAA H20 SING N N 38 # 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 2L2 SMILES ACDLabs 12.01 "n1c(c(nc1)CN3Cc2c(cccc2N)CC3)C" 2L2 InChI InChI 1.03 "InChI=1S/C14H18N4/c1-10-14(17-9-16-10)8-18-6-5-11-3-2-4-13(15)12(11)7-18/h2-4,9H,5-8,15H2,1H3,(H,16,17)" 2L2 InChIKey InChI 1.03 IMWCZDDKZOUUNI-UHFFFAOYSA-N 2L2 SMILES_CANONICAL CACTVS 3.385 "Cc1nc[nH]c1CN2CCc3cccc(N)c3C2" 2L2 SMILES CACTVS 3.385 "Cc1nc[nH]c1CN2CCc3cccc(N)c3C2" 2L2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c([nH]cn1)CN2CCc3cccc(c3C2)N" 2L2 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c([nH]cn1)CN2CCc3cccc(c3C2)N" # 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 2L2 "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(4-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-amine" 2L2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(4-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-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 2L2 "Create component" 2013-11-25 RCSB 2L2 "Initial release" 2014-04-16 RCSB #