data_2L1 # _chem_comp.id 2L1 _chem_comp.name "2-[(4-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H17 N3" _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 227.305 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2L1 _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 4NP2 _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 2L1 CAH CAH C 0 1 N N N 12.373 -5.819 1.422 -0.674 1.947 -0.908 CAH 2L1 1 2L1 CAG CAG C 0 1 N N N 12.832 -4.592 0.583 -1.875 1.988 0.038 CAG 2L1 2 2L1 CAN CAN C 0 1 Y N N 11.845 -4.246 -0.398 -2.503 0.621 0.132 CAN 2L1 3 2L1 CAD CAD C 0 1 Y N N 12.215 -3.335 -1.408 -3.789 0.518 0.640 CAD 2L1 4 2L1 CAB CAB C 0 1 Y N N 11.293 -2.941 -2.388 -4.399 -0.716 0.748 CAB 2L1 5 2L1 CAC CAC C 0 1 Y N N 9.999 -3.458 -2.378 -3.725 -1.854 0.347 CAC 2L1 6 2L1 CAE CAE C 0 1 Y N N 9.613 -4.374 -1.384 -2.446 -1.752 -0.162 CAE 2L1 7 2L1 CAO CAO C 0 1 Y N N 10.520 -4.767 -0.381 -1.832 -0.513 -0.273 CAO 2L1 8 2L1 CAI CAI C 0 1 N N N 10.073 -5.704 0.607 -0.439 -0.451 -0.843 CAI 2L1 9 2L1 NAQ NAQ N 0 1 N N N 10.943 -5.692 1.813 0.195 0.828 -0.511 NAQ 2L1 10 2L1 CAJ CAJ C 0 1 N N N 10.569 -6.769 2.760 1.517 0.940 -1.142 CAJ 2L1 11 2L1 CAP CAP C 0 1 Y N N 11.385 -6.672 4.070 2.489 0.028 -0.437 CAP 2L1 12 2L1 NAL NAL N 0 1 Y N N 11.350 -5.658 4.929 2.960 -1.173 -0.896 NAL 2L1 13 2L1 CAF CAF C 0 1 Y N N 12.209 -5.944 5.922 3.804 -1.655 0.042 CAF 2L1 14 2L1 NAK NAK N 0 1 Y N N 12.772 -7.141 5.676 3.859 -0.806 1.032 NAK 2L1 15 2L1 CAM CAM C 0 1 Y N N 12.259 -7.573 4.526 3.064 0.241 0.762 CAM 2L1 16 2L1 CAA CAA C 0 1 N N N 12.623 -8.897 3.852 2.850 1.442 1.646 CAA 2L1 17 2L1 H1 H1 H 0 1 N N N 12.503 -6.733 0.824 -1.020 1.797 -1.931 H1 2L1 18 2L1 H2 H2 H 0 1 N N N 12.990 -5.885 2.330 -0.120 2.883 -0.842 H2 2L1 19 2L1 H3 H3 H 0 1 N N N 13.776 -4.836 0.074 -1.544 2.303 1.028 H3 2L1 20 2L1 H4 H4 H 0 1 N N N 12.989 -3.735 1.254 -2.610 2.698 -0.341 H4 2L1 21 2L1 H5 H5 H 0 1 N N N 13.219 -2.937 -1.427 -4.315 1.407 0.954 H5 2L1 22 2L1 H6 H6 H 0 1 N N N 11.586 -2.236 -3.152 -5.400 -0.792 1.146 H6 2L1 23 2L1 H7 H7 H 0 1 N N N 9.291 -3.154 -3.135 -4.198 -2.821 0.432 H7 2L1 24 2L1 H8 H8 H 0 1 N N N 8.612 -4.780 -1.390 -1.920 -2.642 -0.475 H8 2L1 25 2L1 H9 H9 H 0 1 N N N 9.047 -5.444 0.906 0.156 -1.266 -0.430 H9 2L1 26 2L1 H10 H10 H 0 1 N N N 10.083 -6.714 0.171 -0.488 -0.558 -1.927 H10 2L1 27 2L1 H12 H12 H 0 1 N N N 9.498 -6.682 2.997 1.445 0.652 -2.191 H12 2L1 28 2L1 H13 H13 H 0 1 N N N 10.762 -7.744 2.289 1.868 1.969 -1.071 H13 2L1 29 2L1 H14 H14 H 0 1 N N N 10.788 -4.834 4.851 2.731 -1.598 -1.737 H14 2L1 30 2L1 H15 H15 H 0 1 N N N 12.414 -5.316 6.777 4.344 -2.588 -0.017 H15 2L1 31 2L1 H17 H17 H 0 1 N N N 13.368 -9.428 4.463 2.073 1.221 2.377 H17 2L1 32 2L1 H18 H18 H 0 1 N N N 11.721 -9.518 3.753 3.779 1.682 2.164 H18 2L1 33 2L1 H19 H19 H 0 1 N N N 13.042 -8.698 2.855 2.544 2.292 1.036 H19 2L1 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 2L1 CAB CAC DOUB Y N 1 2L1 CAB CAD SING Y N 2 2L1 CAC CAE SING Y N 3 2L1 CAD CAN DOUB Y N 4 2L1 CAE CAO DOUB Y N 5 2L1 CAN CAO SING Y N 6 2L1 CAN CAG SING N N 7 2L1 CAO CAI SING N N 8 2L1 CAG CAH SING N N 9 2L1 CAI NAQ SING N N 10 2L1 CAH NAQ SING N N 11 2L1 NAQ CAJ SING N N 12 2L1 CAJ CAP SING N N 13 2L1 CAA CAM SING N N 14 2L1 CAP CAM DOUB Y N 15 2L1 CAP NAL SING Y N 16 2L1 CAM NAK SING Y N 17 2L1 NAL CAF SING Y N 18 2L1 NAK CAF DOUB Y N 19 2L1 CAH H1 SING N N 20 2L1 CAH H2 SING N N 21 2L1 CAG H3 SING N N 22 2L1 CAG H4 SING N N 23 2L1 CAD H5 SING N N 24 2L1 CAB H6 SING N N 25 2L1 CAC H7 SING N N 26 2L1 CAE H8 SING N N 27 2L1 CAI H9 SING N N 28 2L1 CAI H10 SING N N 29 2L1 CAJ H12 SING N N 30 2L1 CAJ H13 SING N N 31 2L1 NAL H14 SING N N 32 2L1 CAF H15 SING N N 33 2L1 CAA H17 SING N N 34 2L1 CAA H18 SING N N 35 2L1 CAA H19 SING N N 36 # 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 2L1 SMILES ACDLabs 12.01 "n1c(c(nc1)CN3Cc2c(cccc2)CC3)C" 2L1 InChI InChI 1.03 "InChI=1S/C14H17N3/c1-11-14(16-10-15-11)9-17-7-6-12-4-2-3-5-13(12)8-17/h2-5,10H,6-9H2,1H3,(H,15,16)" 2L1 InChIKey InChI 1.03 YMDNLKUYUOOVMM-UHFFFAOYSA-N 2L1 SMILES_CANONICAL CACTVS 3.385 "Cc1nc[nH]c1CN2CCc3ccccc3C2" 2L1 SMILES CACTVS 3.385 "Cc1nc[nH]c1CN2CCc3ccccc3C2" 2L1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c([nH]cn1)CN2CCc3ccccc3C2" 2L1 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c([nH]cn1)CN2CCc3ccccc3C2" # 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 2L1 "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(4-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline" 2L1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(4-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2L1 "Create component" 2013-11-25 RCSB 2L1 "Initial release" 2014-04-16 RCSB #