data_NDH # _chem_comp.id NDH _chem_comp.name "(1R, 2S)-CIS 1,2 DIHYDROXY-1,2-DIHYDRONAPHTHALENE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H10 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(1R,2S)-1,2-DIHYDRONAPHTHALENE-1,2-DIOL" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-11-11 _chem_comp.pdbx_modified_date 2020-06-17 _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 162.185 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NDH _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1O7P _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 NDH OH2 OH2 O 0 1 N N N 11.701 53.010 78.858 -1.374 -2.097 -0.199 OH2 NDH 1 NDH C1 C1 C 0 1 N N R 12.946 52.639 79.542 -1.083 -0.784 -0.683 C1 NDH 2 NDH C2 C2 C 0 1 N N S 12.970 53.589 80.785 -2.051 0.214 -0.052 C2 NDH 3 NDH OH1 OH1 O 0 1 N N N 11.748 54.371 80.692 -2.069 0.021 1.364 OH1 NDH 4 NDH C3 C3 C 0 1 N N N 13.104 52.827 82.105 -1.631 1.625 -0.353 C3 NDH 5 NDH C4 C4 C 0 1 N N N 13.438 51.503 82.141 -0.349 1.959 -0.416 C4 NDH 6 NDH C4A C4A C 0 1 Y N N 13.908 50.746 80.879 0.683 0.924 -0.195 C4A NDH 7 NDH C8A C8A C 0 1 Y N N 13.696 51.298 79.588 0.333 -0.421 -0.323 C8A NDH 8 NDH C8 C8 C 0 1 Y N N 14.096 50.638 78.441 1.282 -1.400 -0.120 C8 NDH 9 NDH C5 C5 C 0 1 Y N N 14.578 49.521 80.978 1.989 1.275 0.136 C5 NDH 10 NDH C6 C6 C 0 1 Y N N 15.003 48.875 79.821 2.931 0.286 0.337 C6 NDH 11 NDH C7 C7 C 0 1 Y N N 14.759 49.422 78.560 2.579 -1.046 0.210 C7 NDH 12 NDH HH2 HH2 H 0 1 N N N 11.214 52.191 78.590 -2.288 -2.291 -0.450 HH2 NDH 13 NDH H1 H1 H 0 1 N N N 13.708 52.667 78.749 -1.198 -0.764 -1.767 H1 NDH 14 NDH H2 H2 H 0 1 N N N 13.855 54.242 80.780 -3.052 0.045 -0.450 H2 NDH 15 NDH HH1 HH1 H 0 1 N N N 10.970 53.762 80.633 -2.698 0.661 1.725 HH1 NDH 16 NDH H3 H3 H 0 1 N N N 12.933 53.341 83.018 -2.385 2.380 -0.521 H3 NDH 17 NDH H4 H4 H 0 1 N N N 13.373 50.979 83.062 -0.062 2.978 -0.626 H4 NDH 18 NDH H8 H8 H 0 1 N N N 13.900 51.053 77.484 1.014 -2.441 -0.218 H8 NDH 19 NDH H5 H5 H 0 1 N N N 14.761 49.088 81.930 2.264 2.315 0.235 H5 NDH 20 NDH H6 H6 H 0 1 N N N 15.521 47.952 79.898 3.946 0.552 0.594 H6 NDH 21 NDH H7 H7 H 0 1 N N N 15.081 48.908 77.689 3.321 -1.815 0.369 H7 NDH 22 # # 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 NDH OH2 C1 SING N N 1 NDH OH2 HH2 SING N N 2 NDH C1 C2 SING N N 3 NDH C1 C8A SING N N 4 NDH C1 H1 SING N N 5 NDH C2 OH1 SING N N 6 NDH C2 C3 SING N N 7 NDH C2 H2 SING N N 8 NDH OH1 HH1 SING N N 9 NDH C3 C4 DOUB N N 10 NDH C3 H3 SING N N 11 NDH C4 C4A SING N N 12 NDH C4 H4 SING N N 13 NDH C4A C8A DOUB Y N 14 NDH C4A C5 SING Y N 15 NDH C8A C8 SING Y N 16 NDH C8 C7 DOUB Y N 17 NDH C8 H8 SING N N 18 NDH C5 C6 DOUB Y N 19 NDH C5 H5 SING N N 20 NDH C6 C7 SING Y N 21 NDH C6 H6 SING N N 22 NDH C7 H7 SING N N 23 # # 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 NDH SMILES ACDLabs 10.04 "OC2C=Cc1c(cccc1)C2O" NDH SMILES_CANONICAL CACTVS 3.341 O[C@H]1C=Cc2ccccc2[C@H]1O NDH SMILES CACTVS 3.341 O[CH]1C=Cc2ccccc2[CH]1O NDH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)C=C[C@@H]([C@@H]2O)O" NDH SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)C=CC(C2O)O" NDH InChI InChI 1.03 "InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10+/m0/s1" NDH InChIKey InChI 1.03 QPUHWUSUBHNZCG-VHSXEESVSA-N # # 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 NDH "SYSTEMATIC NAME" ACDLabs 10.04 "(1R,2S)-1,2-dihydronaphthalene-1,2-diol" NDH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1R,2S)-1,2-dihydronaphthalene-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 NDH "Create component" 2002-11-11 EBI NDH "Modify descriptor" 2011-06-04 RCSB NDH "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id NDH _pdbx_chem_comp_synonyms.name "(1R,2S)-1,2-DIHYDRONAPHTHALENE-1,2-DIOL" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##