data_4XG
# 
_chem_comp.id                                    4XG 
_chem_comp.name                                  "2-[3-(dimethylamino)propyl]-1,2,3,4-tetrahydroisoquinolin-8-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H23 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-06-17 
_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                        233.353 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4XG 
_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        5BZP 
_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 
4XG CAK C1  C 0 1 N N N 12.104 -6.244 0.971  0.020  1.101  -0.694 CAK 4XG 1  
4XG CAH C2  C 0 1 N N N 12.646 -4.913 0.442  -1.108 1.917  -0.062 CAH 4XG 2  
4XG CAN C3  C 0 1 Y N N 11.827 -4.396 -0.591 -2.356 1.078  0.039  CAN 4XG 3  
4XG CAF C4  C 0 1 Y N N 12.378 -3.480 -1.489 -3.569 1.719  0.244  CAF 4XG 4  
4XG CAD C5  C 0 1 Y N N 11.612 -2.941 -2.511 -4.738 0.991  0.347  CAD 4XG 5  
4XG CAE C6  C 0 1 Y N N 10.275 -3.264 -2.658 -4.703 -0.386 0.246  CAE 4XG 6  
4XG CAM C7  C 0 1 Y N N 9.726  -4.184 -1.754 -3.493 -1.031 0.039  CAM 4XG 7  
4XG NAC N1  N 0 1 N N N 8.433  -4.520 -1.877 -3.455 -2.424 -0.063 NAC 4XG 8  
4XG CAO C8  C 0 1 Y N N 10.473 -4.757 -0.702 -2.315 -0.295 -0.067 CAO 4XG 9  
4XG CAL C9  C 0 1 N N N 9.861  -5.684 0.200  -1.025 -1.036 -0.302 CAL 4XG 10 
4XG NAQ N2  N 0 1 N N N 10.687 -6.136 1.361  0.124  -0.183 0.019  NAQ 4XG 11 
4XG CAJ C10 C 0 1 N N N 10.266 -7.470 1.882  1.388  -0.860 -0.298 CAJ 4XG 12 
4XG CAG C11 C 0 1 N N N 10.216 -7.531 3.424  2.557  -0.042 0.253  CAG 4XG 13 
4XG CAI C12 C 0 1 N N N 11.484 -8.138 4.066  3.874  -0.747 -0.077 CAI 4XG 14 
4XG NAP N3  N 0 1 N N N 12.256 -7.228 4.968  4.997  0.038  0.452  NAP 4XG 15 
4XG CAB C13 C 0 1 N N N 11.711 -5.878 5.222  6.254  -0.716 0.366  CAB 4XG 16 
4XG CAA C14 C 0 1 N N N 12.587 -7.885 6.242  5.109  1.329  -0.240 CAA 4XG 17 
4XG H1  H1  H 0 1 N N N 12.201 -7.007 0.184  -0.204 0.919  -1.745 H1  4XG 18 
4XG H2  H2  H 0 1 N N N 12.694 -6.546 1.849  0.961  1.644  -0.609 H2  4XG 19 
4XG H3  H3  H 0 1 N N N 13.661 -5.071 0.049  -0.807 2.239  0.935  H3  4XG 20 
4XG H4  H4  H 0 1 N N N 12.681 -4.187 1.268  -1.311 2.792  -0.679 H4  4XG 21 
4XG H5  H5  H 0 1 N N N 13.413 -3.188 -1.386 -3.599 2.795  0.324  H5  4XG 22 
4XG H6  H6  H 0 1 N N N 12.069 -2.254 -3.208 -5.678 1.498  0.506  H6  4XG 23 
4XG H7  H7  H 0 1 N N N 9.676  -2.823 -3.441 -5.615 -0.958 0.328  H7  4XG 24 
4XG H8  H8  H 0 1 N N N 8.190  -5.180 -1.166 -4.274 -2.938 0.010  H8  4XG 25 
4XG H9  H9  H 0 1 N N N 7.866  -3.702 -1.780 -2.610 -2.877 -0.208 H9  4XG 26 
4XG H10 H10 H 0 1 N N N 8.954  -5.209 0.601  -1.000 -1.925 0.329  H10 4XG 27 
4XG H11 H11 H 0 1 N N N 9.582  -6.577 -0.378 -0.968 -1.337 -1.349 H11 4XG 28 
4XG H13 H13 H 0 1 N N N 9.264  -7.698 1.490  1.393  -1.851 0.155  H13 4XG 29 
4XG H14 H14 H 0 1 N N N 10.980 -8.226 1.525  1.489  -0.954 -1.379 H14 4XG 30 
4XG H15 H15 H 0 1 N N N 10.089 -6.508 3.808  2.553  0.950  -0.200 H15 4XG 31 
4XG H16 H16 H 0 1 N N N 9.351  -8.143 3.719  2.457  0.052  1.334  H16 4XG 32 
4XG H17 H17 H 0 1 N N N 11.178 -9.016 4.654  3.879  -1.739 0.376  H17 4XG 33 
4XG H18 H18 H 0 1 N N N 12.154 -8.456 3.254  3.975  -0.842 -1.158 H18 4XG 34 
4XG H20 H20 H 0 1 N N N 12.385 -5.331 5.898  6.460  -0.961 -0.676 H20 4XG 35 
4XG H21 H21 H 0 1 N N N 11.625 -5.332 4.271  7.069  -0.111 0.765  H21 4XG 36 
4XG H22 H22 H 0 1 N N N 10.717 -5.965 5.686  6.167  -1.635 0.946  H22 4XG 37 
4XG H23 H23 H 0 1 N N N 13.153 -7.189 6.878  4.189  1.897  -0.101 H23 4XG 38 
4XG H24 H24 H 0 1 N N N 11.659 -8.179 6.755  5.948  1.890  0.172  H24 4XG 39 
4XG H25 H25 H 0 1 N N N 13.196 -8.780 6.046  5.273  1.158  -1.304 H25 4XG 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 
4XG CAE CAD DOUB Y N 1  
4XG CAE CAM SING Y N 2  
4XG CAD CAF SING Y N 3  
4XG NAC CAM SING N N 4  
4XG CAM CAO DOUB Y N 5  
4XG CAF CAN DOUB Y N 6  
4XG CAO CAN SING Y N 7  
4XG CAO CAL SING N N 8  
4XG CAN CAH SING N N 9  
4XG CAL NAQ SING N N 10 
4XG CAH CAK SING N N 11 
4XG CAK NAQ SING N N 12 
4XG NAQ CAJ SING N N 13 
4XG CAJ CAG SING N N 14 
4XG CAG CAI SING N N 15 
4XG CAI NAP SING N N 16 
4XG NAP CAB SING N N 17 
4XG NAP CAA SING N N 18 
4XG CAK H1  SING N N 19 
4XG CAK H2  SING N N 20 
4XG CAH H3  SING N N 21 
4XG CAH H4  SING N N 22 
4XG CAF H5  SING N N 23 
4XG CAD H6  SING N N 24 
4XG CAE H7  SING N N 25 
4XG NAC H8  SING N N 26 
4XG NAC H9  SING N N 27 
4XG CAL H10 SING N N 28 
4XG CAL H11 SING N N 29 
4XG CAJ H13 SING N N 30 
4XG CAJ H14 SING N N 31 
4XG CAG H15 SING N N 32 
4XG CAG H16 SING N N 33 
4XG CAI H17 SING N N 34 
4XG CAI H18 SING N N 35 
4XG CAB H20 SING N N 36 
4XG CAB H21 SING N N 37 
4XG CAB H22 SING N N 38 
4XG CAA H23 SING N N 39 
4XG CAA H24 SING N N 40 
4XG CAA H25 SING N N 41 
# 
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 
4XG SMILES           ACDLabs              12.01 "C1N(Cc2c(C1)cccc2N)CCCN(C)C"                                                                  
4XG InChI            InChI                1.03  "InChI=1S/C14H23N3/c1-16(2)8-4-9-17-10-7-12-5-3-6-14(15)13(12)11-17/h3,5-6H,4,7-11,15H2,1-2H3" 
4XG InChIKey         InChI                1.03  HWRKGGXCPROGGI-UHFFFAOYSA-N                                                                    
4XG SMILES_CANONICAL CACTVS               3.385 "CN(C)CCCN1CCc2cccc(N)c2C1"                                                                    
4XG SMILES           CACTVS               3.385 "CN(C)CCCN1CCc2cccc(N)c2C1"                                                                    
4XG SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN(C)CCCN1CCc2cccc(c2C1)N"                                                                    
4XG SMILES           "OpenEye OEToolkits" 1.9.2 "CN(C)CCCN1CCc2cccc(c2C1)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 
4XG "SYSTEMATIC NAME" ACDLabs              12.01 "2-[3-(dimethylamino)propyl]-1,2,3,4-tetrahydroisoquinolin-8-amine" 
4XG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[3-(dimethylamino)propyl]-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 
4XG "Create component" 2015-06-17 RCSB 
4XG "Initial release"  2016-06-29 RCSB 
# 
