data_1X1
# 
_chem_comp.id                                    1X1 
_chem_comp.name                                  "3,4-dihydroisoquinoline-2(1H)-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H11 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-07-22 
_chem_comp.pdbx_modified_date                    2013-08-02 
_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                        177.200 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1X1 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4KTC 
_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 
1X1 C30 C30 C 0 1 N N N 52.052 41.702 107.081 2.591  0.236  0.193  C30 1X1 1  
1X1 N31 N31 N 0 1 N N N 51.020 42.312 107.758 1.408  -0.044 -0.389 N31 1X1 2  
1X1 O32 O32 O 0 1 N N N 53.034 42.322 106.671 3.386  -0.655 0.412  O32 1X1 3  
1X1 C33 C33 C 0 1 N N N 50.942 43.775 107.954 0.428  1.010  -0.673 C33 1X1 4  
1X1 C34 C34 C 0 1 Y N N 49.674 44.262 108.665 -0.949 0.546  -0.270 C34 1X1 5  
1X1 C35 C35 C 0 1 Y N N 48.610 43.372 108.937 -1.218 -0.763 0.058  C35 1X1 6  
1X1 C36 C36 C 0 1 N N N 48.770 41.934 108.520 -0.161 -1.836 0.074  C36 1X1 7  
1X1 C37 C37 C 0 1 N N N 50.231 41.569 108.745 1.049  -1.420 -0.771 C37 1X1 8  
1X1 C38 C38 C 0 1 Y N N 49.549 45.612 109.044 -1.967 1.490  -0.237 C38 1X1 9  
1X1 C39 C39 C 0 1 Y N N 48.371 46.035 109.699 -3.249 1.125  0.116  C39 1X1 10 
1X1 C40 C40 C 0 1 Y N N 47.320 45.133 109.978 -3.523 -0.192 0.436  C40 1X1 11 
1X1 C41 C41 C 0 1 Y N N 47.432 43.784 109.598 -2.513 -1.130 0.407  C41 1X1 12 
1X1 H28 H28 H 0 1 N N N 51.811 44.087 108.552 0.688  1.907  -0.112 H28 1X1 13 
1X1 H29 H29 H 0 1 N N N 50.986 44.255 106.965 0.437  1.236  -1.740 H29 1X1 14 
1X1 H30 H30 H 0 1 N N N 48.510 41.817 107.458 0.161  -2.011 1.100  H30 1X1 15 
1X1 H31 H31 H 0 1 N N N 48.121 41.289 109.130 -0.582 -2.756 -0.331 H31 1X1 16 
1X1 H32 H32 H 0 1 N N N 50.375 40.487 108.606 0.793  -1.454 -1.829 H32 1X1 17 
1X1 H33 H33 H 0 1 N N N 50.538 41.852 109.763 1.888  -2.088 -0.572 H33 1X1 18 
1X1 H34 H34 H 0 1 N N N 50.343 46.315 108.837 -1.752 2.518  -0.489 H34 1X1 19 
1X1 H35 H35 H 0 1 N N N 48.272 47.070 109.993 -4.036 1.864  0.141  H35 1X1 20 
1X1 H36 H36 H 0 1 N N N 46.431 45.480 110.483 -4.526 -0.485 0.710  H36 1X1 21 
1X1 H37 H37 H 0 1 N N N 46.638 43.082 109.806 -2.729 -2.158 0.657  H37 1X1 22 
1X1 OXT OXT O 0 1 N Y N ?      ?      ?       2.893  1.506  0.525  OXT 1X1 23 
1X1 HXT HXT H 0 1 N Y N ?      ?      ?       3.753  1.658  0.940  HXT 1X1 24 
# 
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 
1X1 O32 C30 DOUB N N 1  
1X1 C30 N31 SING N N 2  
1X1 N31 C33 SING N N 3  
1X1 N31 C37 SING N N 4  
1X1 C33 C34 SING N N 5  
1X1 C36 C37 SING N N 6  
1X1 C36 C35 SING N N 7  
1X1 C34 C35 DOUB Y N 8  
1X1 C34 C38 SING Y N 9  
1X1 C35 C41 SING Y N 10 
1X1 C38 C39 DOUB Y N 11 
1X1 C41 C40 DOUB Y N 12 
1X1 C39 C40 SING Y N 13 
1X1 C33 H28 SING N N 14 
1X1 C33 H29 SING N N 15 
1X1 C36 H30 SING N N 16 
1X1 C36 H31 SING N N 17 
1X1 C37 H32 SING N N 18 
1X1 C37 H33 SING N N 19 
1X1 C38 H34 SING N N 20 
1X1 C39 H35 SING N N 21 
1X1 C40 H36 SING N N 22 
1X1 C41 H37 SING N N 23 
1X1 C30 OXT SING N N 24 
1X1 OXT HXT SING N N 25 
# 
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 
1X1 SMILES           ACDLabs              12.01 "O=C(O)N2Cc1c(cccc1)CC2"                                                       
1X1 InChI            InChI                1.03  "InChI=1S/C10H11NO2/c12-10(13)11-6-5-8-3-1-2-4-9(8)7-11/h1-4H,5-7H2,(H,12,13)" 
1X1 InChIKey         InChI                1.03  DLPDBBPTTGBGRX-UHFFFAOYSA-N                                                    
1X1 SMILES_CANONICAL CACTVS               3.385 "OC(=O)N1CCc2ccccc2C1"                                                         
1X1 SMILES           CACTVS               3.385 "OC(=O)N1CCc2ccccc2C1"                                                         
1X1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)CCN(C2)C(=O)O"                                                     
1X1 SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)CCN(C2)C(=O)O"                                                     
# 
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 
1X1 "SYSTEMATIC NAME" ACDLabs              12.01 "3,4-dihydroisoquinoline-2(1H)-carboxylic acid" 
1X1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3,4-dihydro-1H-isoquinoline-2-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1X1 "Create component" 2013-07-22 RCSB 
1X1 "Initial release"  2013-08-07 RCSB 
# 
