data_Y6M # _chem_comp.id Y6M _chem_comp.name "(2R)-1,2,3,4-tetrahydroquinoline-2,7-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 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 2014-03-24 _chem_comp.pdbx_modified_date 2014-03-28 _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 165.189 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Y6M _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 4CUU _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 Y6M C01 C01 C 0 1 N N N 14.665 40.414 29.019 2.377 -0.954 -0.398 C01 Y6M 1 Y6M C02 C02 C 0 1 N N N 13.353 41.081 28.708 1.202 -1.787 0.112 C02 Y6M 2 Y6M C03 C03 C 0 1 Y N N 12.664 41.794 29.905 -0.074 -0.989 0.056 C03 Y6M 3 Y6M C04 C04 C 0 1 Y N N 11.391 42.370 29.734 -1.285 -1.661 0.055 C04 Y6M 4 Y6M C05 C05 C 0 1 Y N N 10.771 43.010 30.820 -2.473 -0.960 0.007 C05 Y6M 5 Y6M C06 C06 C 0 1 Y N N 11.418 43.074 32.072 -2.461 0.427 -0.040 C06 Y6M 6 Y6M C07 C07 C 0 1 Y N N 12.673 42.498 32.252 -1.253 1.106 -0.039 C07 Y6M 7 Y6M C08 C08 C 0 1 Y N N 13.293 41.858 31.158 -0.059 0.397 0.007 C08 Y6M 8 Y6M N09 N09 N 0 1 N N N 14.591 41.262 31.324 1.150 1.102 -0.001 N09 Y6M 9 Y6M C10 C10 C 0 1 N N R 14.960 40.197 30.476 2.389 0.390 0.342 C10 Y6M 10 Y6M O11 O11 O 0 1 N N N 16.373 40.040 30.620 3.519 1.160 -0.072 O11 Y6M 11 Y6M O12 O12 O 0 1 N N N 10.786 43.713 33.148 -3.631 1.118 -0.087 O12 Y6M 12 Y6M H01 H01 H 0 1 N N N 14.670 39.432 28.524 3.310 -1.484 -0.206 H01 Y6M 13 Y6M H01A H01A H 0 0 N N N 15.468 41.039 28.602 2.266 -0.781 -1.468 H01A Y6M 14 Y6M H02 H02 H 0 1 N N N 13.532 41.832 27.924 1.096 -2.678 -0.507 H02 Y6M 15 Y6M H02A H02A H 0 0 N N N 12.664 40.312 28.329 1.393 -2.089 1.142 H02A Y6M 16 Y6M H04 H04 H 0 1 N N N 10.895 42.320 28.776 -1.300 -2.740 0.091 H04 Y6M 17 Y6M H05 H05 H 0 1 N N N 9.795 43.455 30.696 -3.414 -1.491 0.005 H05 Y6M 18 Y6M H07 H07 H 0 1 N N N 13.164 42.540 33.213 -1.240 2.185 -0.075 H07 Y6M 19 Y6M HN09 HN09 H 0 0 N N N 15.267 41.988 31.196 1.170 2.044 -0.230 HN09 Y6M 20 Y6M HO12 HO12 H 0 0 N N N 11.346 43.672 33.914 -3.987 1.347 0.782 HO12 Y6M 21 Y6M HC10 HC10 H 0 0 N N N 14.455 39.275 30.799 2.432 0.220 1.418 HC10 Y6M 22 Y6M HO11 HO11 H 0 0 N N N 16.585 39.901 31.536 3.586 2.024 0.358 HO11 Y6M 23 # 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 Y6M C01 C02 SING N N 1 Y6M C01 C10 SING N N 2 Y6M C02 C03 SING N N 3 Y6M C03 C04 DOUB Y N 4 Y6M C03 C08 SING Y N 5 Y6M C04 C05 SING Y N 6 Y6M C05 C06 DOUB Y N 7 Y6M C06 C07 SING Y N 8 Y6M C06 O12 SING N N 9 Y6M C07 C08 DOUB Y N 10 Y6M C08 N09 SING N N 11 Y6M N09 C10 SING N N 12 Y6M C10 O11 SING N N 13 Y6M C01 H01 SING N N 14 Y6M C01 H01A SING N N 15 Y6M C02 H02 SING N N 16 Y6M C02 H02A SING N N 17 Y6M C04 H04 SING N N 18 Y6M C05 H05 SING N N 19 Y6M C07 H07 SING N N 20 Y6M N09 HN09 SING N N 21 Y6M O12 HO12 SING N N 22 Y6M C10 HC10 SING N N 23 Y6M O11 HO11 SING N N 24 # 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 Y6M SMILES ACDLabs 12.01 "Oc1ccc2c(c1)NC(O)CC2" Y6M InChI InChI 1.03 "InChI=1S/C9H11NO2/c11-7-3-1-6-2-4-9(12)10-8(6)5-7/h1,3,5,9-12H,2,4H2" Y6M InChIKey InChI 1.03 PZQZHZIVKKFGLF-UHFFFAOYSA-N Y6M SMILES_CANONICAL CACTVS 3.385 "O[C@@H]1CCc2ccc(O)cc2N1" Y6M SMILES CACTVS 3.385 "O[CH]1CCc2ccc(O)cc2N1" Y6M SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1O)NC(CC2)O" Y6M SMILES "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1O)NC(CC2)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 Y6M "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-1,2,3,4-tetrahydroquinoline-2,7-diol" Y6M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 1,2,3,4-tetrahydroquinoline-2,7-diol # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Y6M "Create component" 2014-03-24 EBI Y6M "Initial release" 2014-04-02 RCSB #