data_4X8 # _chem_comp.id 4X8 _chem_comp.name "2-[(4-amino-3-methylpyridin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H20 N4" _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 268.357 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4X8 _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 5BZM _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 4X8 CAJ C1 C 0 1 N N N 12.259 -5.964 1.057 -0.303 1.322 -0.720 CAJ 4X8 1 4X8 CAI C2 C 0 1 N N N 12.845 -4.781 0.283 -1.233 1.865 0.365 CAI 4X8 2 4X8 CAQ C3 C 0 1 Y N N 11.986 -4.312 -0.733 -2.503 1.054 0.408 CAQ 4X8 3 4X8 CAG C4 C 0 1 Y N N 12.513 -3.452 -1.706 -3.606 1.588 1.058 CAG 4X8 4 4X8 CAD C5 C 0 1 Y N N 11.714 -2.945 -2.737 -4.790 0.879 1.126 CAD 4X8 5 4X8 CAF C6 C 0 1 Y N N 10.353 -3.263 -2.834 -4.879 -0.370 0.545 CAF 4X8 6 4X8 CAO C7 C 0 1 Y N N 9.846 -4.149 -1.851 -3.779 -0.907 -0.107 CAO 4X8 7 4X8 NAC N1 N 0 1 N N N 8.549 -4.500 -1.875 -3.866 -2.171 -0.696 NAC 4X8 8 4X8 CAS C8 C 0 1 Y N N 10.619 -4.662 -0.780 -2.586 -0.190 -0.177 CAS 4X8 9 4X8 CAL C9 C 0 1 N N N 10.048 -5.555 0.202 -1.420 -0.806 -0.904 CAL 4X8 10 4X8 NAT N2 N 0 1 N N N 10.852 -5.731 1.446 -0.171 -0.132 -0.536 NAT 4X8 11 4X8 CAK C10 C 0 1 N N N 10.324 -6.779 2.380 0.960 -0.660 -1.311 CAK 4X8 12 4X8 CAR C11 C 0 1 Y N N 11.087 -6.897 3.577 2.249 -0.109 -0.756 CAR 4X8 13 4X8 NAM N3 N 0 1 Y N N 11.044 -5.876 4.452 2.730 1.025 -1.229 NAM 4X8 14 4X8 CAE C12 C 0 1 Y N N 11.778 -5.878 5.658 3.854 1.549 -0.777 CAE 4X8 15 4X8 CAH C13 C 0 1 Y N N 12.568 -6.973 5.984 4.576 0.923 0.217 CAH 4X8 16 4X8 CAN C14 C 0 1 Y N N 12.617 -8.034 5.087 4.103 -0.279 0.744 CAN 4X8 17 4X8 NAB N4 N 0 1 N N N 13.358 -9.105 5.362 4.801 -0.942 1.748 NAB 4X8 18 4X8 CAP C15 C 0 1 Y N N 11.886 -8.022 3.881 2.908 -0.795 0.242 CAP 4X8 19 4X8 CAA C16 C 0 1 N N N 11.965 -9.117 3.004 2.348 -2.087 0.780 CAA 4X8 20 4X8 H1 H1 H 0 1 N N N 12.308 -6.862 0.423 -0.726 1.530 -1.702 H1 4X8 21 4X8 H2 H2 H 0 1 N N N 12.857 -6.124 1.966 0.677 1.793 -0.635 H2 4X8 22 4X8 H3 H3 H 0 1 N N N 13.793 -5.097 -0.177 -0.734 1.807 1.332 H3 4X8 23 4X8 H4 H4 H 0 1 N N N 13.036 -3.959 0.989 -1.477 2.905 0.146 H4 4X8 24 4X8 H5 H5 H 0 1 N N N 13.556 -3.175 -1.659 -3.539 2.565 1.514 H5 4X8 25 4X8 H6 H6 H 0 1 N N N 12.157 -2.293 -3.475 -5.645 1.302 1.633 H6 4X8 26 4X8 H7 H7 H 0 1 N N N 9.726 -2.856 -3.614 -5.803 -0.928 0.598 H7 4X8 27 4X8 H8 H8 H 0 1 N N N 8.358 -5.125 -1.118 -4.696 -2.671 -0.648 H8 4X8 28 4X8 H9 H9 H 0 1 N N N 7.981 -3.682 -1.783 -3.098 -2.547 -1.152 H9 4X8 29 4X8 H10 H10 H 0 1 N N N 9.062 -5.160 0.488 -1.350 -1.862 -0.642 H10 4X8 30 4X8 H11 H11 H 0 1 N N N 9.926 -6.543 -0.267 -1.576 -0.712 -1.979 H11 4X8 31 4X8 H13 H13 H 0 1 N N N 9.289 -6.519 2.649 0.971 -1.747 -1.243 H13 4X8 32 4X8 H14 H14 H 0 1 N N N 10.336 -7.749 1.861 0.857 -0.361 -2.354 H14 4X8 33 4X8 H15 H15 H 0 1 N N N 11.725 -5.030 6.325 4.213 2.480 -1.191 H15 4X8 34 4X8 H16 H16 H 0 1 N N N 13.128 -6.999 6.907 5.496 1.356 0.582 H16 4X8 35 4X8 H17 H17 H 0 1 N N N 13.817 -8.977 6.241 5.629 -0.570 2.091 H17 4X8 36 4X8 H18 H18 H 0 1 N N N 12.771 -9.913 5.408 4.460 -1.777 2.106 H18 4X8 37 4X8 H19 H19 H 0 1 N N N 12.790 -8.960 2.294 2.742 -2.922 0.201 H19 4X8 38 4X8 H20 H20 H 0 1 N N N 12.148 -10.036 3.580 2.637 -2.201 1.824 H20 4X8 39 4X8 H21 H21 H 0 1 N N N 11.019 -9.213 2.451 1.261 -2.072 0.702 H21 4X8 40 # 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 4X8 CAF CAD DOUB Y N 1 4X8 CAF CAO SING Y N 2 4X8 CAD CAG SING Y N 3 4X8 NAC CAO SING N N 4 4X8 CAO CAS DOUB Y N 5 4X8 CAG CAQ DOUB Y N 6 4X8 CAS CAQ SING Y N 7 4X8 CAS CAL SING N N 8 4X8 CAQ CAI SING N N 9 4X8 CAL NAT SING N N 10 4X8 CAI CAJ SING N N 11 4X8 CAJ NAT SING N N 12 4X8 NAT CAK SING N N 13 4X8 CAK CAR SING N N 14 4X8 CAA CAP SING N N 15 4X8 CAR CAP DOUB Y N 16 4X8 CAR NAM SING Y N 17 4X8 CAP CAN SING Y N 18 4X8 NAM CAE DOUB Y N 19 4X8 CAN NAB SING N N 20 4X8 CAN CAH DOUB Y N 21 4X8 CAE CAH SING Y N 22 4X8 CAJ H1 SING N N 23 4X8 CAJ H2 SING N N 24 4X8 CAI H3 SING N N 25 4X8 CAI H4 SING N N 26 4X8 CAG H5 SING N N 27 4X8 CAD H6 SING N N 28 4X8 CAF H7 SING N N 29 4X8 NAC H8 SING N N 30 4X8 NAC H9 SING N N 31 4X8 CAL H10 SING N N 32 4X8 CAL H11 SING N N 33 4X8 CAK H13 SING N N 34 4X8 CAK H14 SING N N 35 4X8 CAE H15 SING N N 36 4X8 CAH H16 SING N N 37 4X8 NAB H17 SING N N 38 4X8 NAB H18 SING N N 39 4X8 CAA H19 SING N N 40 4X8 CAA H20 SING N N 41 4X8 CAA H21 SING N N 42 # 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 4X8 SMILES ACDLabs 12.01 "C1N(Cc2c(C1)cccc2N)Cc3c(c(ccn3)N)C" 4X8 InChI InChI 1.03 "InChI=1S/C16H20N4/c1-11-14(17)5-7-19-16(11)10-20-8-6-12-3-2-4-15(18)13(12)9-20/h2-5,7H,6,8-10,18H2,1H3,(H2,17,19)" 4X8 InChIKey InChI 1.03 HNIXXQJEZDAUFJ-UHFFFAOYSA-N 4X8 SMILES_CANONICAL CACTVS 3.385 "Cc1c(N)ccnc1CN2CCc3cccc(N)c3C2" 4X8 SMILES CACTVS 3.385 "Cc1c(N)ccnc1CN2CCc3cccc(N)c3C2" 4X8 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c(ccnc1CN2CCc3cccc(c3C2)N)N" 4X8 SMILES "OpenEye OEToolkits" 1.9.2 "Cc1c(ccnc1CN2CCc3cccc(c3C2)N)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 4X8 "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(4-amino-3-methylpyridin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-amine" 4X8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[(4-azanyl-3-methyl-pyridin-2-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 4X8 "Create component" 2015-06-16 RCSB 4X8 "Initial release" 2016-06-29 RCSB #