data_2LW
# 
_chem_comp.id                                    2LW 
_chem_comp.name                                  "1-(8-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)ethanone" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H13 Cl N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-11-29 
_chem_comp.pdbx_modified_date                    2013-12-20 
_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                        248.708 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2LW 
_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        4NRA 
_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 
2LW CAH CAH C  0 1 N N N 67.552 40.862 -0.361 -3.179 -0.887 0.849  CAH 2LW 1  
2LW CAG CAG C  0 1 N N N 68.683 41.127 -1.365 -2.371 -1.941 0.085  CAG 2LW 2  
2LW CAM CAM C  0 1 Y N N 69.720 40.101 -1.236 -0.926 -1.506 0.026  CAM 2LW 3  
2LW NAJ NAJ N  0 1 Y N N 70.966 40.147 -1.735 0.152  -2.307 -0.251 NAJ 2LW 4  
2LW CAO CAO C  0 1 Y N N 71.639 39.028 -1.445 1.299  -1.568 -0.221 CAO 2LW 5  
2LW CAE CAE C  0 1 Y N N 72.909 38.692 -1.764 2.633  -1.907 -0.433 CAE 2LW 6  
2LW CAD CAD C  0 1 Y N N 73.435 37.459 -1.344 3.567  -0.892 -0.324 CAD 2LW 7  
2LW CAL CAL C  0 1 Y N N 72.602 36.606 -0.597 3.210  0.412  -0.016 CAL 2LW 8  
2LW CL  CL  CL 0 0 N N N 73.257 35.108 -0.076 4.451  1.621  0.101  CL  2LW 9  
2LW CAF CAF C  0 1 Y N N 71.280 37.009 -0.316 1.893  0.778  0.199  CAF 2LW 10 
2LW CAP CAP C  0 1 Y N N 70.811 38.203 -0.718 0.933  -0.233 0.093  CAP 2LW 11 
2LW CAN CAN C  0 1 Y N N 69.623 38.867 -0.580 -0.507 -0.241 0.244  CAN 2LW 12 
2LW CAI CAI C  0 1 N N N 68.419 38.490 0.034  -1.423 0.909  0.584  CAI 2LW 13 
2LW NAQ NAQ N  0 1 N N N 67.284 39.447 -0.407 -2.807 0.451  0.366  NAQ 2LW 14 
2LW CAK CAK C  0 1 N N N 66.161 39.066 -0.922 -3.705 1.236  -0.262 CAK 2LW 15 
2LW OAB OAB O  0 1 N N N 65.183 39.762 -1.161 -3.380 2.337  -0.654 OAB 2LW 16 
2LW CAA CAA C  0 1 N N N 65.947 37.502 -0.793 -5.114 0.746  -0.476 CAA 2LW 17 
2LW H1  H1  H  0 1 N N N 67.866 41.156 0.651  -4.244 -1.051 0.682  H1  2LW 18 
2LW H2  H2  H  0 1 N N N 66.652 41.428 -0.644 -2.962 -0.962 1.915  H2  2LW 19 
2LW H3  H3  H  0 1 N N N 69.122 42.116 -1.166 -2.443 -2.899 0.599  H3  2LW 20 
2LW H4  H4  H  0 1 N N N 68.275 41.106 -2.386 -2.764 -2.038 -0.927 H4  2LW 21 
2LW H5  H5  H  0 1 N N N 71.341 40.915 -2.254 0.106  -3.258 -0.440 H5  2LW 22 
2LW H6  H6  H  0 1 N N N 73.519 39.371 -2.341 2.926  -2.918 -0.674 H6  2LW 23 
2LW H7  H7  H  0 1 N N N 74.448 37.174 -1.587 4.610  -1.123 -0.482 H7  2LW 24 
2LW H8  H8  H  0 1 N N N 70.630 36.344 0.234  1.619  1.795  0.437  H8  2LW 25 
2LW H9  H9  H  0 1 N N N 68.165 37.461 -0.261 -1.289 1.194  1.627  H9  2LW 26 
2LW H10 H10 H  0 1 N N N 68.535 38.540 1.127  -1.207 1.759  -0.063 H10 2LW 27 
2LW H11 H11 H  0 1 N N N 64.884 37.263 -0.948 -5.576 0.536  0.488  H11 2LW 28 
2LW H12 H12 H  0 1 N N N 66.553 36.985 -1.552 -5.690 1.512  -0.996 H12 2LW 29 
2LW H13 H13 H  0 1 N N N 66.255 37.171 0.210  -5.095 -0.164 -1.076 H13 2LW 30 
# 
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 
2LW CAE CAO DOUB Y N 1  
2LW CAE CAD SING Y N 2  
2LW NAJ CAO SING Y N 3  
2LW NAJ CAM SING Y N 4  
2LW CAO CAP SING Y N 5  
2LW CAG CAM SING N N 6  
2LW CAG CAH SING N N 7  
2LW CAD CAL DOUB Y N 8  
2LW CAM CAN DOUB Y N 9  
2LW OAB CAK DOUB N N 10 
2LW CAK CAA SING N N 11 
2LW CAK NAQ SING N N 12 
2LW CAP CAN SING Y N 13 
2LW CAP CAF DOUB Y N 14 
2LW CAL CAF SING Y N 15 
2LW CAL CL  SING N N 16 
2LW CAN CAI SING N N 17 
2LW NAQ CAH SING N N 18 
2LW NAQ CAI SING N N 19 
2LW CAH H1  SING N N 20 
2LW CAH H2  SING N N 21 
2LW CAG H3  SING N N 22 
2LW CAG H4  SING N N 23 
2LW NAJ H5  SING N N 24 
2LW CAE H6  SING N N 25 
2LW CAD H7  SING N N 26 
2LW CAF H8  SING N N 27 
2LW CAI H9  SING N N 28 
2LW CAI H10 SING N N 29 
2LW CAA H11 SING N N 30 
2LW CAA H12 SING N N 31 
2LW CAA H13 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 
2LW SMILES           ACDLabs              12.01 "Clc2cc1c3c(nc1cc2)CCN(C(=O)C)C3"                                                                 
2LW InChI            InChI                1.03  "InChI=1S/C13H13ClN2O/c1-8(17)16-5-4-13-11(7-16)10-6-9(14)2-3-12(10)15-13/h2-3,6,15H,4-5,7H2,1H3" 
2LW InChIKey         InChI                1.03  SHHTZAIHGFNPTK-UHFFFAOYSA-N                                                                       
2LW SMILES_CANONICAL CACTVS               3.385 "CC(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1"                                                                
2LW SMILES           CACTVS               3.385 "CC(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1"                                                                
2LW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)N1CCc2c(c3cc(ccc3[nH]2)Cl)C1"                                                              
2LW SMILES           "OpenEye OEToolkits" 1.7.6 "CC(=O)N1CCc2c(c3cc(ccc3[nH]2)Cl)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 
2LW "SYSTEMATIC NAME" ACDLabs              12.01 "1-(8-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)ethanone" 
2LW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-(8-chloranyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
2LW "Create component" 2013-11-29 RCSB 
2LW "Initial release"  2013-12-25 RCSB 
# 
