data_2J2 # _chem_comp.id 2J2 _chem_comp.name "(1R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H12 Cl N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-10-24 _chem_comp.pdbx_modified_date 2013-11-01 _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 249.693 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2J2 _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 4N9A _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 2J2 C4 C4 C 0 1 Y N N 10.889 -6.400 -11.255 1.290 0.048 0.370 C4 2J2 1 2J2 C5 C5 C 0 1 Y N N 10.651 -5.630 -10.016 0.382 -0.916 0.103 C5 2J2 2 2J2 C6 C6 C 0 1 N N N 11.356 -5.895 -8.718 0.723 -2.366 -0.130 C6 2J2 3 2J2 C7 C7 C 0 1 N N N 11.948 -7.305 -8.760 2.144 -2.623 0.386 C7 2J2 4 2J2 C8 C8 C 0 1 N N N 12.694 -7.631 -10.063 3.088 -1.557 -0.179 C8 2J2 5 2J2 C10 C10 C 0 1 N N N 11.101 -8.788 -11.598 3.523 0.888 -0.253 C10 2J2 6 2J2 O1 O1 O 0 1 N N N 9.904 -8.873 -11.388 4.865 0.868 -0.295 O1 2J2 7 2J2 O O O 0 1 N N N 11.736 -9.855 -12.062 2.914 1.780 -0.794 O 2J2 8 2J2 C9 C9 C 0 1 N N R 11.856 -7.517 -11.343 2.776 -0.204 0.469 C9 2J2 9 2J2 C2 C2 C 0 1 Y N N 9.631 -4.641 -10.397 -0.920 -0.284 0.091 C2 2J2 10 2J2 C1 C1 C 0 1 Y N N 8.975 -3.633 -9.710 -2.211 -0.776 -0.128 C1 2J2 11 2J2 N N N 0 1 Y N N 10.105 -5.929 -12.255 0.654 1.250 0.536 N 2J2 12 2J2 C3 C3 C 0 1 Y N N 9.345 -4.904 -11.828 -0.692 1.089 0.368 C3 2J2 13 2J2 C11 C11 C 0 1 Y N N 8.405 -4.100 -12.466 -1.755 1.987 0.434 C11 2J2 14 2J2 C12 C12 C 0 1 Y N N 7.758 -3.098 -11.749 -3.023 1.481 0.207 C12 2J2 15 2J2 C C C 0 1 Y N N 8.031 -2.871 -10.402 -3.247 0.139 -0.060 C 2J2 16 2J2 CL CL CL 0 0 N N N 7.129 -1.548 -9.613 -4.872 -0.406 -0.333 CL 2J2 17 2J2 H1 H1 H 0 1 N N N 12.162 -5.159 -8.578 0.018 -2.999 0.408 H1 2J2 18 2J2 H2 H2 H 0 1 N N N 10.641 -5.819 -7.886 0.673 -2.587 -1.196 H2 2J2 19 2J2 H3 H3 H 0 1 N N N 11.128 -8.028 -8.641 2.150 -2.573 1.475 H3 2J2 20 2J2 H4 H4 H 0 1 N N N 12.653 -7.409 -7.922 2.475 -3.610 0.065 H4 2J2 21 2J2 H5 H5 H 0 1 N N N 13.068 -8.663 -9.992 4.120 -1.834 0.037 H5 2J2 22 2J2 H6 H6 H 0 1 N N N 13.544 -6.939 -10.150 2.949 -1.484 -1.257 H6 2J2 23 2J2 H7 H7 H 0 1 N N N 9.605 -9.748 -11.606 5.299 1.590 -0.770 H7 2J2 24 2J2 H8 H8 H 0 1 N N N 12.537 -7.335 -12.187 3.075 -0.220 1.517 H8 2J2 25 2J2 H9 H9 H 0 1 N N N 9.187 -3.442 -8.669 -2.390 -1.820 -0.341 H9 2J2 26 2J2 H10 H10 H 0 1 N N N 10.093 -6.294 -13.186 1.094 2.091 0.737 H10 2J2 27 2J2 H11 H11 H 0 1 N N N 8.179 -4.253 -13.511 -1.596 3.033 0.652 H11 2J2 28 2J2 H12 H12 H 0 1 N N N 7.026 -2.481 -12.249 -3.868 2.152 0.250 H12 2J2 29 # 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 2J2 C11 C3 DOUB Y N 1 2J2 C11 C12 SING Y N 2 2J2 N C3 SING Y N 3 2J2 N C4 SING Y N 4 2J2 O C10 DOUB N N 5 2J2 C3 C2 SING Y N 6 2J2 C12 C DOUB Y N 7 2J2 C10 O1 SING N N 8 2J2 C10 C9 SING N N 9 2J2 C9 C4 SING N N 10 2J2 C9 C8 SING N N 11 2J2 C4 C5 DOUB Y N 12 2J2 C C1 SING Y N 13 2J2 C CL SING N N 14 2J2 C2 C5 SING Y N 15 2J2 C2 C1 DOUB Y N 16 2J2 C8 C7 SING N N 17 2J2 C5 C6 SING N N 18 2J2 C7 C6 SING N N 19 2J2 C6 H1 SING N N 20 2J2 C6 H2 SING N N 21 2J2 C7 H3 SING N N 22 2J2 C7 H4 SING N N 23 2J2 C8 H5 SING N N 24 2J2 C8 H6 SING N N 25 2J2 O1 H7 SING N N 26 2J2 C9 H8 SING N N 27 2J2 C1 H9 SING N N 28 2J2 N H10 SING N N 29 2J2 C11 H11 SING N N 30 2J2 C12 H12 SING N N 31 # 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 2J2 SMILES ACDLabs 12.01 "O=C(O)C3c2c(c1c(ccc(Cl)c1)n2)CCC3" 2J2 InChI InChI 1.03 "InChI=1S/C13H12ClNO2/c14-7-4-5-11-10(6-7)8-2-1-3-9(13(16)17)12(8)15-11/h4-6,9,15H,1-3H2,(H,16,17)/t9-/m1/s1" 2J2 InChIKey InChI 1.03 KBAOXJSNMBNBHM-SECBINFHSA-N 2J2 SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@@H]1CCCc2c1[nH]c3ccc(Cl)cc23" 2J2 SMILES CACTVS 3.385 "OC(=O)[CH]1CCCc2c1[nH]c3ccc(Cl)cc23" 2J2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1Cl)c3c([nH]2)[C@@H](CCC3)C(=O)O" 2J2 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1Cl)c3c([nH]2)C(CCC3)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 2J2 "SYSTEMATIC NAME" ACDLabs 12.01 "(1R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic acid" 2J2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1R)-6-chloranyl-2,3,4,9-tetrahydro-1H-carbazole-1-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 2J2 "Create component" 2013-10-24 RCSB 2J2 "Initial release" 2013-11-06 RCSB #