data_2V7 # _chem_comp.id 2V7 _chem_comp.name "(1S,2S)-1-(6-methoxynaphthalen-2-yl)propane-1,2-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H16 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(6-methoxynaphthalen-2-yl)(oxiran-2-yl)methanol, bound form" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-02-20 _chem_comp.pdbx_modified_date 2021-03-13 _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 232.275 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2V7 _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 4OU1 _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 2V7 C14 C14 C 0 1 N N N -22.663 23.749 -14.476 5.124 0.839 0.626 C14 2V7 1 2V7 C13 C13 C 0 1 N N S -21.697 22.892 -15.321 3.640 0.512 0.806 C13 2V7 2 2V7 O03 O03 O 0 1 N N N -21.387 21.700 -14.597 3.504 -0.795 1.368 O03 2V7 3 2V7 C11 C11 C 0 1 N N S -20.379 23.600 -15.653 2.939 0.558 -0.553 C11 2V7 4 2V7 O02 O02 O 0 1 N N N -19.723 24.011 -14.442 3.608 -0.316 -1.464 O02 2V7 5 2V7 C09 C09 C 0 1 Y N N -19.418 22.915 -16.488 1.506 0.118 -0.394 C09 2V7 6 2V7 C10 C10 C 0 1 Y N N -19.796 22.374 -17.712 0.521 1.054 -0.330 C10 2V7 7 2V7 C05 C05 C 0 1 Y N N -18.845 21.777 -18.560 -0.817 0.647 -0.188 C05 2V7 8 2V7 C06 C06 C 0 1 Y N N -19.266 21.231 -19.764 -1.861 1.586 -0.119 C06 2V7 9 2V7 C01 C01 C 0 1 Y N N -18.341 20.628 -20.596 -3.145 1.158 0.019 C01 2V7 10 2V7 C02 C02 C 0 1 Y N N -16.983 20.564 -20.290 -3.444 -0.206 0.092 C02 2V7 11 2V7 O01 O01 O 0 1 N N N -16.186 19.961 -21.235 -4.736 -0.602 0.229 O01 2V7 12 2V7 C12 C12 C 0 1 N N N -14.800 19.895 -20.944 -5.727 0.426 0.291 C12 2V7 13 2V7 C03 C03 C 0 1 Y N N -16.542 21.095 -19.074 -2.454 -1.145 0.027 C03 2V7 14 2V7 C04 C04 C 0 1 Y N N -17.487 21.697 -18.207 -1.118 -0.736 -0.114 C04 2V7 15 2V7 C07 C07 C 0 1 Y N N -17.101 22.265 -16.998 -0.073 -1.674 -0.184 C07 2V7 16 2V7 C08 C08 C 0 1 Y N N -18.052 22.852 -16.149 1.211 -1.242 -0.322 C08 2V7 17 2V7 H1 H1 H 0 1 N N N -23.582 23.179 -14.278 5.578 0.107 -0.042 H1 2V7 18 2V7 H2 H2 H 0 1 N N N -22.182 24.011 -13.522 5.227 1.835 0.198 H2 2V7 19 2V7 H3 H3 H 0 1 N N N -22.913 24.669 -15.025 5.623 0.806 1.594 H3 2V7 20 2V7 H4 H4 H 0 1 N N N -22.200 22.634 -16.265 3.185 1.244 1.474 H4 2V7 21 2V7 H5 H5 H 0 1 N N N -22.191 21.243 -14.380 3.887 -1.498 0.826 H5 2V7 22 2V7 H6 H6 H 0 1 N N N -20.662 24.519 -16.187 2.965 1.576 -0.941 H6 2V7 23 2V7 H7 H7 H 0 1 N N N -20.344 24.463 -13.883 3.623 -1.241 -1.182 H7 2V7 24 2V7 H8 H8 H 0 1 N N N -20.832 22.413 -18.015 0.765 2.104 -0.387 H8 2V7 25 2V7 H9 H9 H 0 1 N N N -20.307 21.277 -20.049 -1.644 2.642 -0.173 H9 2V7 26 2V7 H10 H10 H 0 1 N N N -18.685 20.189 -21.521 -3.944 1.882 0.072 H10 2V7 27 2V7 H11 H11 H 0 1 N N N -14.275 19.394 -21.771 -6.713 -0.026 0.401 H11 2V7 28 2V7 H12 H12 H 0 1 N N N -14.402 20.913 -20.821 -5.527 1.073 1.145 H12 2V7 29 2V7 H13 H13 H 0 1 N Y N -14.647 19.327 -20.015 -5.697 1.015 -0.626 H13 2V7 30 2V7 H14 H14 H 0 1 N N N -15.498 21.047 -18.800 -2.697 -2.195 0.086 H14 2V7 31 2V7 H15 H15 H 0 1 N N N -16.060 22.254 -16.710 -0.287 -2.731 -0.130 H15 2V7 32 2V7 H16 H16 H 0 1 N N N -17.727 23.268 -15.207 2.011 -1.965 -0.380 H16 2V7 33 # # 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 2V7 O01 C12 SING N N 1 2V7 O01 C02 SING N N 2 2V7 C01 C02 DOUB Y N 3 2V7 C01 C06 SING Y N 4 2V7 C02 C03 SING Y N 5 2V7 C06 C05 DOUB Y N 6 2V7 C03 C04 DOUB Y N 7 2V7 C05 C04 SING Y N 8 2V7 C05 C10 SING Y N 9 2V7 C04 C07 SING Y N 10 2V7 C10 C09 DOUB Y N 11 2V7 C07 C08 DOUB Y N 12 2V7 C09 C08 SING Y N 13 2V7 C09 C11 SING N N 14 2V7 C11 C13 SING N N 15 2V7 C11 O02 SING N N 16 2V7 C13 O03 SING N N 17 2V7 C13 C14 SING N N 18 2V7 C14 H1 SING N N 19 2V7 C14 H2 SING N N 20 2V7 C14 H3 SING N N 21 2V7 C13 H4 SING N N 22 2V7 O03 H5 SING N N 23 2V7 C11 H6 SING N N 24 2V7 O02 H7 SING N N 25 2V7 C10 H8 SING N N 26 2V7 C06 H9 SING N N 27 2V7 C01 H10 SING N N 28 2V7 C12 H11 SING N N 29 2V7 C12 H12 SING N N 30 2V7 C12 H13 SING N N 31 2V7 C03 H14 SING N N 32 2V7 C07 H15 SING N N 33 2V7 C08 H16 SING N N 34 # # 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 2V7 SMILES ACDLabs 12.01 "OC(C)C(O)c1ccc2c(c1)ccc(OC)c2" 2V7 InChI InChI 1.03 "InChI=1S/C14H16O3/c1-9(15)14(16)12-4-3-11-8-13(17-2)6-5-10(11)7-12/h3-9,14-16H,1-2H3/t9-,14+/m0/s1" 2V7 InChIKey InChI 1.03 CWZNIRHUMZESFD-LKFCYVNXSA-N 2V7 SMILES_CANONICAL CACTVS 3.385 "COc1ccc2cc(ccc2c1)[C@H](O)[C@H](C)O" 2V7 SMILES CACTVS 3.385 "COc1ccc2cc(ccc2c1)[CH](O)[CH](C)O" 2V7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H]([C@H](c1ccc2cc(ccc2c1)OC)O)O" 2V7 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C(c1ccc2cc(ccc2c1)OC)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 2V7 "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,2S)-1-(6-methoxynaphthalen-2-yl)propane-1,2-diol" 2V7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1S,2S)-1-(6-methoxynaphthalen-2-yl)propane-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 2V7 "Create component" 2014-02-20 RCSB 2V7 "Initial release" 2014-03-05 RCSB 2V7 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 2V7 _pdbx_chem_comp_synonyms.name "(6-methoxynaphthalen-2-yl)(oxiran-2-yl)methanol, bound form" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##