data_4T7 # _chem_comp.id 4T7 _chem_comp.name "(1R)-1-(naphthalen-2-yl)ethane-1,2-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H12 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-05-21 _chem_comp.pdbx_modified_date 2015-06-12 _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 188.222 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4T7 _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 4ZXW _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 4T7 CAI C1 C 0 1 Y N N -23.799 20.189 -3.246 -0.000 0.874 0.389 CAI 4T7 1 4T7 CAM C2 C 0 1 Y N N -23.457 20.472 -4.576 -1.358 0.578 0.179 CAM 4T7 2 4T7 CAG C3 C 0 1 Y N N -22.259 21.121 -4.867 -2.348 1.568 0.304 CAG 4T7 3 4T7 CAD C4 C 0 1 Y N N -21.893 21.378 -6.195 -3.653 1.245 0.092 CAD 4T7 4 4T7 CAC C5 C 0 1 Y N N -22.723 20.981 -7.245 -4.025 -0.054 -0.247 CAC 4T7 5 4T7 CAF C6 C 0 1 Y N N -23.922 20.325 -6.954 -3.094 -1.038 -0.377 CAF 4T7 6 4T7 CAL C7 C 0 1 Y N N -24.277 20.054 -5.620 -1.736 -0.743 -0.166 CAL 4T7 7 4T7 CAH C8 C 0 1 Y N N -25.471 19.396 -5.314 -0.746 -1.732 -0.292 CAH 4T7 8 4T7 CAE C9 C 0 1 Y N N -25.812 19.155 -3.985 0.559 -1.410 -0.081 CAE 4T7 9 4T7 CAK C10 C 0 1 Y N N -24.988 19.525 -2.921 0.931 -0.111 0.259 CAK 4T7 10 4T7 CAN C11 C 0 1 N N R -25.392 19.240 -1.548 2.387 0.211 0.478 CAN 4T7 11 4T7 OAB O1 O 0 1 N N N -24.326 18.776 -0.680 3.036 -0.908 1.085 OAB 4T7 12 4T7 CAJ C12 C 0 1 N N N -26.035 20.456 -0.855 3.050 0.518 -0.867 CAJ 4T7 13 4T7 OAA O2 O 0 1 N N N -26.426 20.135 0.494 4.399 0.936 -0.648 OAA 4T7 14 4T7 H1 H1 H 0 1 N N N -23.130 20.490 -2.454 0.303 1.877 0.648 H1 4T7 15 4T7 H2 H2 H 0 1 N N N -21.607 21.428 -4.063 -2.075 2.579 0.566 H2 4T7 16 4T7 H3 H3 H 0 1 N N N -20.964 21.886 -6.407 -4.412 2.007 0.189 H3 4T7 17 4T7 H4 H4 H 0 1 N N N -22.442 21.178 -8.269 -5.068 -0.284 -0.409 H4 4T7 18 4T7 H5 H5 H 0 1 N N N -24.579 20.025 -7.757 -3.397 -2.041 -0.640 H5 4T7 19 4T7 H6 H6 H 0 1 N N N -26.129 19.074 -6.107 -1.020 -2.744 -0.554 H6 4T7 20 4T7 H7 H7 H 0 1 N N N -26.749 18.663 -3.770 1.318 -2.172 -0.178 H7 4T7 21 4T7 H8 H8 H 0 1 N N N -26.161 18.454 -1.584 2.472 1.079 1.132 H8 4T7 22 4T7 H9 H9 H 0 1 N N N -24.673 18.615 0.190 2.999 -1.717 0.557 H9 4T7 23 4T7 H10 H10 H 0 1 N N N -25.309 21.282 -0.832 3.043 -0.378 -1.488 H10 4T7 24 4T7 H11 H11 H 0 1 N N N -26.925 20.765 -1.423 2.500 1.313 -1.370 H11 4T7 25 4T7 H12 H12 H 0 1 N N N -26.819 20.898 0.900 4.881 1.148 -1.459 H12 4T7 26 # 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 4T7 CAC CAF DOUB Y N 1 4T7 CAC CAD SING Y N 2 4T7 CAF CAL SING Y N 3 4T7 CAD CAG DOUB Y N 4 4T7 CAL CAH DOUB Y N 5 4T7 CAL CAM SING Y N 6 4T7 CAH CAE SING Y N 7 4T7 CAG CAM SING Y N 8 4T7 CAM CAI DOUB Y N 9 4T7 CAE CAK DOUB Y N 10 4T7 CAI CAK SING Y N 11 4T7 CAK CAN SING N N 12 4T7 CAN CAJ SING N N 13 4T7 CAN OAB SING N N 14 4T7 CAJ OAA SING N N 15 4T7 CAI H1 SING N N 16 4T7 CAG H2 SING N N 17 4T7 CAD H3 SING N N 18 4T7 CAC H4 SING N N 19 4T7 CAF H5 SING N N 20 4T7 CAH H6 SING N N 21 4T7 CAE H7 SING N N 22 4T7 CAN H8 SING N N 23 4T7 OAB H9 SING N N 24 4T7 CAJ H10 SING N N 25 4T7 CAJ H11 SING N N 26 4T7 OAA H12 SING N N 27 # 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 4T7 SMILES ACDLabs 12.01 "c1c(ccc2c1cccc2)C(CO)O" 4T7 InChI InChI 1.03 "InChI=1S/C12H12O2/c13-8-12(14)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-14H,8H2/t12-/m0/s1" 4T7 InChIKey InChI 1.03 QFNOPZNUHSDHKZ-LBPRGKRZSA-N 4T7 SMILES_CANONICAL CACTVS 3.385 "OC[C@H](O)c1ccc2ccccc2c1" 4T7 SMILES CACTVS 3.385 "OC[CH](O)c1ccc2ccccc2c1" 4T7 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc2cc(ccc2c1)[C@H](CO)O" 4T7 SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc2cc(ccc2c1)C(CO)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 4T7 "SYSTEMATIC NAME" ACDLabs 12.01 "(1R)-1-(naphthalen-2-yl)ethane-1,2-diol" 4T7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(1R)-1-naphthalen-2-ylethane-1,2-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 4T7 "Create component" 2015-05-21 RCSB 4T7 "Initial release" 2015-06-17 RCSB #