data_2VG # _chem_comp.id 2VG _chem_comp.name "(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-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 2014-02-24 _chem_comp.pdbx_modified_date 2014-02-28 _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 2VG _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 4OVF _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 2VG CL CL CL 0 0 N N N -14.136 -13.857 44.655 -4.991 -1.140 0.136 CL 2VG 1 2VG C4 C4 C 0 1 Y N N -14.332 -15.626 44.500 -3.555 -0.169 0.040 C4 2VG 2 2VG C3 C3 C 0 1 Y N N -15.420 -16.128 43.791 -2.317 -0.773 0.067 C3 2VG 3 2VG C2 C2 C 0 1 Y N N -15.549 -17.507 43.681 -1.163 0.010 -0.011 C2 2VG 4 2VG C5 C5 C 0 1 Y N N -13.397 -16.488 45.081 -3.661 1.212 -0.069 C5 2VG 5 2VG C6 C6 C 0 1 Y N N -13.542 -17.870 44.960 -2.532 1.998 -0.146 C6 2VG 6 2VG C1 C1 C 0 1 Y N N -14.631 -18.381 44.254 -1.272 1.410 -0.115 C1 2VG 7 2VG N N N 0 1 Y N N -15.030 -19.631 43.972 0.009 1.916 -0.172 N 2VG 8 2VG C7 C7 C 0 1 Y N N -16.165 -19.592 43.248 0.916 0.896 -0.110 C7 2VG 9 2VG C8 C8 C 0 1 Y N N -16.517 -18.263 43.050 0.267 -0.280 -0.013 C8 2VG 10 2VG C12 C12 C 0 1 N N N -17.728 -17.799 42.275 0.939 -1.626 0.073 C12 2VG 11 2VG C11 C11 C 0 1 N N N -18.133 -18.951 41.358 2.397 -1.470 -0.375 C11 2VG 12 2VG C9 C9 C 0 1 N N N -16.955 -20.768 42.711 2.422 1.021 -0.143 C9 2VG 13 2VG C10 C10 C 0 1 N N R -18.282 -20.280 42.111 3.031 -0.290 0.367 C10 2VG 14 2VG C13 C13 C 0 1 N N N -18.854 -21.294 41.160 4.517 -0.282 0.121 C13 2VG 15 2VG O1 O1 O 0 1 N N N -18.163 -22.150 40.627 5.019 -1.132 -0.576 O1 2VG 16 2VG O2 O2 O 0 1 N N N -20.152 -21.247 40.876 5.284 0.670 0.676 O2 2VG 17 2VG H1 H1 H 0 1 N N N -16.143 -15.465 43.340 -2.240 -1.847 0.148 H1 2VG 18 2VG H2 H2 H 0 1 N N N -12.558 -16.082 45.626 -4.637 1.673 -0.095 H2 2VG 19 2VG H3 H3 H 0 1 N N N -12.820 -18.536 45.408 -2.626 3.070 -0.230 H3 2VG 20 2VG H4 H4 H 0 1 N N N -14.557 -20.465 44.256 0.234 2.857 -0.245 H4 2VG 21 2VG H5 H5 H 0 1 N N N -17.478 -16.910 41.678 0.908 -1.986 1.101 H5 2VG 22 2VG H6 H6 H 0 1 N N N -18.550 -17.558 42.965 0.426 -2.334 -0.578 H6 2VG 23 2VG H7 H7 H 0 1 N N N -17.363 -19.070 40.581 2.948 -2.382 -0.145 H7 2VG 24 2VG H8 H8 H 0 1 N N N -19.095 -18.704 40.886 2.430 -1.285 -1.449 H8 2VG 25 2VG H9 H9 H 0 1 N N N -17.163 -21.472 43.530 2.752 1.205 -1.165 H9 2VG 26 2VG H10 H10 H 0 1 N N N -16.368 -21.276 41.932 2.734 1.846 0.497 H10 2VG 27 2VG H11 H11 H 0 1 N N N -18.996 -20.130 42.934 2.840 -0.388 1.436 H11 2VG 28 2VG H12 H12 H 0 1 N N N -20.366 -21.935 40.257 6.233 0.634 0.489 H12 2VG 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 2VG O1 C13 DOUB N N 1 2VG O2 C13 SING N N 2 2VG C13 C10 SING N N 3 2VG C11 C10 SING N N 4 2VG C11 C12 SING N N 5 2VG C10 C9 SING N N 6 2VG C12 C8 SING N N 7 2VG C9 C7 SING N N 8 2VG C8 C7 DOUB Y N 9 2VG C8 C2 SING Y N 10 2VG C7 N SING Y N 11 2VG C2 C3 DOUB Y N 12 2VG C2 C1 SING Y N 13 2VG C3 C4 SING Y N 14 2VG N C1 SING Y N 15 2VG C1 C6 DOUB Y N 16 2VG C4 CL SING N N 17 2VG C4 C5 DOUB Y N 18 2VG C6 C5 SING Y N 19 2VG C3 H1 SING N N 20 2VG C5 H2 SING N N 21 2VG C6 H3 SING N N 22 2VG N H4 SING N N 23 2VG C12 H5 SING N N 24 2VG C12 H6 SING N N 25 2VG C11 H7 SING N N 26 2VG C11 H8 SING N N 27 2VG C9 H9 SING N N 28 2VG C9 H10 SING N N 29 2VG C10 H11 SING N N 30 2VG O2 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 2VG SMILES ACDLabs 12.01 "O=C(O)C3CCc2c1c(ccc(Cl)c1)nc2C3" 2VG InChI InChI 1.03 "InChI=1S/C13H12ClNO2/c14-8-2-4-11-10(6-8)9-3-1-7(13(16)17)5-12(9)15-11/h2,4,6-7,15H,1,3,5H2,(H,16,17)/t7-/m1/s1" 2VG InChIKey InChI 1.03 NXJTUXDOUWMCMQ-SSDOTTSWSA-N 2VG SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@@H]1CCc2c(C1)[nH]c3ccc(Cl)cc23" 2VG SMILES CACTVS 3.385 "OC(=O)[CH]1CCc2c(C1)[nH]c3ccc(Cl)cc23" 2VG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1Cl)c3c([nH]2)C[C@@H](CC3)C(=O)O" 2VG SMILES "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1Cl)c3c([nH]2)CC(CC3)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 2VG "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid" 2VG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-6-chloranyl-2,3,4,9-tetrahydro-1H-carbazole-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 2VG "Create component" 2014-02-24 RCSB 2VG "Initial release" 2014-03-05 RCSB #