data_MLG
# 
_chem_comp.id                                    MLG 
_chem_comp.name                                  N-[3-(2,4-DICHLOROPHENOXY)PROPYL]-N-METHYL-N-PROP-2-YNYLAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H15 Cl2 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         N-METHYL-N-PROPARGYL-3-(2,4-DICHLOROPHENOXY)PROPYLAMINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-10-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        272.170 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MLG 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
MLG C06  C06  C  0 1 Y N N 56.341 12.165 146.255 -1.096 0.014  -1.520 C06  MLG 1  
MLG C05  C05  C  0 1 Y N N 57.685 11.849 145.924 -1.706 -0.026 -2.758 C05  MLG 2  
MLG C04  C04  C  0 1 Y N N 58.659 12.901 145.851 -0.938 -0.032 -3.909 C04  MLG 3  
MLG CL08 CL08 CL 0 0 N N N 60.310 12.512 145.447 -1.708 -0.084 -5.465 CL08 MLG 4  
MLG C03  C03  C  0 1 Y N N 58.294 14.248 146.104 0.441  0.003  -3.823 C03  MLG 5  
MLG C02  C02  C  0 1 Y N N 56.925 14.577 146.442 1.056  0.050  -2.585 C02  MLG 6  
MLG CL07 CL07 CL 0 0 N N N 56.531 16.271 146.735 2.788  0.095  -2.476 CL07 MLG 7  
MLG C01  C01  C  0 1 Y N N 55.951 13.529 146.517 0.287  0.050  -1.430 C01  MLG 8  
MLG O09  O09  O  0 1 N N N 54.626 13.809 146.832 0.889  0.090  -0.211 O09  MLG 9  
MLG C11  C11  C  0 1 N N N 52.530 13.497 147.823 0.459  0.130  2.166  C11  MLG 10 
MLG C10  C10  C  0 1 N N N 53.950 12.912 147.677 -0.153 0.086  0.764  C10  MLG 11 
MLG C12  C12  C  0 1 N N N 51.548 12.577 148.780 -0.657 0.126  3.211  C12  MLG 12 
MLG N13  N13  N  0 1 N N R 50.299 12.498 148.227 -0.069 0.168  4.556  N13  MLG 13 
MLG C17  C17  C  0 1 N N N 49.556 11.636 149.178 0.650  -1.097 4.743  C17  MLG 14 
MLG C14  C14  C  0 1 N N N 49.675 13.841 148.175 -1.188 0.161  5.507  C14  MLG 15 
MLG C15  C15  C  0 1 N N N 48.479 13.819 147.493 -0.665 0.203  6.882  C15  MLG 16 
MLG C16  C16  C  0 1 N N N 47.674 14.975 147.294 -0.247 0.237  7.979  C16  MLG 17 
MLG H06  H06  H  0 1 N N N 55.599 11.350 146.308 -1.696 0.018  -0.622 H06  MLG 18 
MLG H05  H05  H  0 1 N N N 57.968 10.801 145.726 -2.783 -0.054 -2.828 H05  MLG 19 
MLG H03  H03  H  0 1 N N N 59.067 15.031 146.038 1.039  -0.000 -4.722 H03  MLG 20 
MLG H111 1H11 H  0 0 N N N 52.569 14.549 148.188 1.097  -0.740 2.311  H111 MLG 21 
MLG H112 2H11 H  0 0 N N N 52.065 13.667 146.823 1.053  1.038  2.273  H112 MLG 22 
MLG H101 1H10 H  0 0 N N N 53.969 11.855 147.322 -0.748 -0.821 0.657  H101 MLG 23 
MLG H102 2H10 H  0 0 N N N 54.466 12.729 148.648 -0.791 0.958  0.619  H102 MLG 24 
MLG H121 1H12 H  0 0 N N N 51.982 11.569 148.978 -1.252 -0.781 3.103  H121 MLG 25 
MLG H122 2H12 H  0 0 N N N 51.517 12.950 149.830 -1.295 0.997  3.066  H122 MLG 26 
MLG H171 1H17 H  0 0 N N N 48.538 11.571 148.727 1.107  -1.113 5.732  H171 MLG 27 
MLG H172 2H17 H  0 0 N N N 50.035 10.649 149.380 -0.047 -1.929 4.652  H172 MLG 28 
MLG H173 3H17 H  0 0 N N N 49.572 11.991 150.234 1.426  -1.189 3.983  H173 MLG 29 
MLG H141 1H14 H  0 0 N N N 49.553 14.273 149.195 -1.819 1.033  5.332  H141 MLG 30 
MLG H142 2H14 H  0 0 N N N 50.373 14.598 147.747 -1.776 -0.745 5.370  H142 MLG 31 
MLG H16  H16  H  0 1 N N N 47.057 15.860 147.141 0.126  0.267  8.960  H16  MLG 32 
# 
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 
MLG C06 C05  SING Y N 1  
MLG C06 C01  DOUB Y N 2  
MLG C06 H06  SING N N 3  
MLG C05 C04  DOUB Y N 4  
MLG C05 H05  SING N N 5  
MLG C04 CL08 SING N N 6  
MLG C04 C03  SING Y N 7  
MLG C03 C02  DOUB Y N 8  
MLG C03 H03  SING N N 9  
MLG C02 CL07 SING N N 10 
MLG C02 C01  SING Y N 11 
MLG C01 O09  SING N N 12 
MLG O09 C10  SING N N 13 
MLG C11 C10  SING N N 14 
MLG C11 C12  SING N N 15 
MLG C11 H111 SING N N 16 
MLG C11 H112 SING N N 17 
MLG C10 H101 SING N N 18 
MLG C10 H102 SING N N 19 
MLG C12 N13  SING N N 20 
MLG C12 H121 SING N N 21 
MLG C12 H122 SING N N 22 
MLG N13 C17  SING N N 23 
MLG N13 C14  SING N N 24 
MLG C17 H171 SING N N 25 
MLG C17 H172 SING N N 26 
MLG C17 H173 SING N N 27 
MLG C14 C15  SING N N 28 
MLG C14 H141 SING N N 29 
MLG C14 H142 SING N N 30 
MLG C15 C16  TRIP N N 31 
MLG C16 H16  SING N N 32 
# 
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 
MLG SMILES           ACDLabs              10.04 Clc1cc(Cl)ccc1OCCCN(CC#C)C                                                               
MLG InChI            InChI                1.02b InChI=1/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3 
MLG InChIKey         InChI                1.02b BTFHLQRNAMSNLC-UHFFFAOYAI                                                                
MLG SMILES_CANONICAL CACTVS               3.341 CN(CCCOc1ccc(Cl)cc1Cl)CC#C                                                               
MLG SMILES           CACTVS               3.341 CN(CCCOc1ccc(Cl)cc1Cl)CC#C                                                               
MLG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[N@](CCCOc1ccc(cc1Cl)Cl)CC#C                                                            
MLG SMILES           "OpenEye OEToolkits" 1.5.0 CN(CCCOc1ccc(cc1Cl)Cl)CC#C                                                               
# 
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 
MLG "SYSTEMATIC NAME" ACDLabs              10.04 N-[3-(2,4-dichlorophenoxy)propyl]-N-methylprop-2-yn-1-amine  
MLG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[3-(2,4-dichlorophenoxy)propyl]-N-methyl-prop-2-yn-1-amine 
# 
