data_4X3 # _chem_comp.id 4X3 _chem_comp.name 2-ethyl-1,2,3,4-tetrahydroisoquinolin-5-amine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H16 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-16 _chem_comp.pdbx_modified_date 2016-06-24 _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 176.258 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4X3 _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 5BZF _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 4X3 CAH C1 C 0 1 N N N 10.092 -6.559 0.706 1.310 1.510 0.561 CAH 4X3 1 4X3 CAG C2 C 0 1 N N N 9.274 -5.565 0.146 -0.085 1.727 -0.025 CAG 4X3 2 4X3 CAL C3 C 0 1 Y N N 10.069 -4.801 -0.619 -0.862 0.435 0.005 CAL 4X3 3 4X3 CAJ C4 C 0 1 Y N N 9.493 -4.163 -1.628 -2.246 0.489 -0.144 CAJ 4X3 4 4X3 NAB N1 N 0 1 N N N 8.258 -4.369 -1.685 -2.881 1.721 -0.309 NAB 4X3 5 4X3 CAD C5 C 0 1 Y N N 10.155 -3.385 -2.482 -2.995 -0.679 -0.128 CAD 4X3 6 4X3 CAC C6 C 0 1 Y N N 11.485 -3.275 -2.296 -2.363 -1.896 0.036 CAC 4X3 7 4X3 CAE C7 C 0 1 Y N N 12.110 -3.882 -1.253 -0.991 -1.946 0.185 CAE 4X3 8 4X3 CAK C8 C 0 1 Y N N 11.400 -4.667 -0.397 -0.237 -0.781 0.172 CAK 4X3 9 4X3 CAI C9 C 0 1 N N N 12.003 -5.312 0.645 1.255 -0.891 0.348 CAI 4X3 10 4X3 NAM N2 N 0 1 N N N 11.043 -5.903 1.525 1.916 0.340 -0.095 NAM 4X3 11 4X3 CAF C10 C 0 1 N N N 11.622 -6.836 2.423 3.361 0.283 0.160 CAF 4X3 12 4X3 CAA C11 C 0 1 N N N 12.514 -6.061 3.306 3.995 -0.788 -0.730 CAA 4X3 13 4X3 H1 H1 H 0 1 N N N 9.486 -7.250 1.311 1.925 2.391 0.379 H1 4X3 14 4X3 H2 H2 H 0 1 N N N 10.603 -7.120 -0.090 1.237 1.330 1.634 H2 4X3 15 4X3 H3 H3 H 0 1 N N N 8.815 -4.959 0.941 -0.611 2.479 0.563 H3 4X3 16 4X3 H4 H4 H 0 1 N N N 8.484 -6.024 -0.467 0.004 2.070 -1.055 H4 4X3 17 4X3 H5 H5 H 0 1 N N N 7.987 -4.983 -0.944 -2.359 2.539 -0.321 H5 4X3 18 4X3 H6 H6 H 0 1 N N N 7.771 -3.501 -1.593 -3.845 1.760 -0.413 H6 4X3 19 4X3 H7 H7 H 0 1 N N N 9.651 -2.867 -3.285 -4.068 -0.637 -0.243 H7 4X3 20 4X3 H8 H8 H 0 1 N N N 12.068 -2.691 -2.992 -2.941 -2.808 0.047 H8 4X3 21 4X3 H9 H9 H 0 1 N N N 13.170 -3.742 -1.103 -0.501 -2.900 0.313 H9 4X3 22 4X3 H10 H10 H 0 1 N N N 12.656 -6.103 0.246 1.480 -1.061 1.401 H10 4X3 23 4X3 H11 H11 H 0 1 N N N 12.608 -4.588 1.211 1.626 -1.730 -0.239 H11 4X3 24 4X3 H13 H13 H 0 1 N N N 10.838 -7.333 3.014 3.809 1.252 -0.062 H13 4X3 25 4X3 H14 H14 H 0 1 N N N 12.198 -7.592 1.868 3.536 0.034 1.207 H14 4X3 26 4X3 H15 H15 H 0 1 N N N 12.994 -6.738 4.028 3.821 -0.539 -1.777 H15 4X3 27 4X3 H16 H16 H 0 1 N N N 13.286 -5.563 2.701 5.067 -0.831 -0.541 H16 4X3 28 4X3 H17 H17 H 0 1 N N N 11.927 -5.304 3.847 3.548 -1.757 -0.508 H17 4X3 29 # 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 4X3 CAD CAC DOUB Y N 1 4X3 CAD CAJ SING Y N 2 4X3 CAC CAE SING Y N 3 4X3 NAB CAJ SING N N 4 4X3 CAJ CAL DOUB Y N 5 4X3 CAE CAK DOUB Y N 6 4X3 CAL CAK SING Y N 7 4X3 CAL CAG SING N N 8 4X3 CAK CAI SING N N 9 4X3 CAG CAH SING N N 10 4X3 CAI NAM SING N N 11 4X3 CAH NAM SING N N 12 4X3 NAM CAF SING N N 13 4X3 CAF CAA SING N N 14 4X3 CAH H1 SING N N 15 4X3 CAH H2 SING N N 16 4X3 CAG H3 SING N N 17 4X3 CAG H4 SING N N 18 4X3 NAB H5 SING N N 19 4X3 NAB H6 SING N N 20 4X3 CAD H7 SING N N 21 4X3 CAC H8 SING N N 22 4X3 CAE H9 SING N N 23 4X3 CAI H10 SING N N 24 4X3 CAI H11 SING N N 25 4X3 CAF H13 SING N N 26 4X3 CAF H14 SING N N 27 4X3 CAA H15 SING N N 28 4X3 CAA H16 SING N N 29 4X3 CAA H17 SING N N 30 # 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 4X3 SMILES ACDLabs 12.01 "C1N(Cc2c(C1)c(N)ccc2)CC" 4X3 InChI InChI 1.03 "InChI=1S/C11H16N2/c1-2-13-7-6-10-9(8-13)4-3-5-11(10)12/h3-5H,2,6-8,12H2,1H3" 4X3 InChIKey InChI 1.03 BQEJAFIVZNAXGW-UHFFFAOYSA-N 4X3 SMILES_CANONICAL CACTVS 3.385 "CCN1CCc2c(N)cccc2C1" 4X3 SMILES CACTVS 3.385 "CCN1CCc2c(N)cccc2C1" 4X3 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCN1CCc2c(cccc2N)C1" 4X3 SMILES "OpenEye OEToolkits" 1.9.2 "CCN1CCc2c(cccc2N)C1" # 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 4X3 "SYSTEMATIC NAME" ACDLabs 12.01 2-ethyl-1,2,3,4-tetrahydroisoquinolin-5-amine 4X3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 2-ethyl-3,4-dihydro-1H-isoquinolin-5-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 4X3 "Create component" 2015-06-16 RCSB 4X3 "Initial release" 2016-06-29 RCSB #