data_VHD # _chem_comp.id VHD _chem_comp.name "4-(1,3-DIHYDRO-2H-ISOINDOL-2-YLCARBONYL)-6-(1-METHYLETHYL)BENZENE-1,3-DIOL" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H19 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-03-30 _chem_comp.pdbx_modified_date 2011-06-04 _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 297.348 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VHD _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 2XAB _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 VHD C1 C1 C 0 1 N N N 0.743 30.851 48.777 1.843 3.188 -0.291 C1 VHD 1 VHD C2 C2 C 0 1 N N N 0.962 32.251 48.209 2.888 2.328 0.423 C2 VHD 2 VHD C3 C3 C 0 1 N N N -0.172 33.183 48.662 2.789 2.554 1.933 C3 VHD 3 VHD C4 C4 C 0 1 Y N N 2.338 32.766 48.596 2.636 0.874 0.115 C4 VHD 4 VHD C5 C5 C 0 1 Y N N 2.549 33.328 49.866 1.435 0.298 0.462 C5 VHD 5 VHD C6 C6 C 0 1 Y N N 3.826 33.711 50.279 1.200 -1.050 0.178 C6 VHD 6 VHD C7 C7 C 0 1 N N N 4.024 34.374 51.608 -0.084 -1.671 0.547 C7 VHD 7 VHD O8 O8 O 0 1 N N N 4.628 33.798 52.502 -0.102 -2.772 1.062 O8 VHD 8 VHD N9 N9 N 0 1 N N N 3.582 35.669 51.748 -1.240 -1.017 0.314 N9 VHD 9 VHD C10 C10 C 0 1 N N N 3.681 36.448 53.003 -2.583 -1.446 0.718 C10 VHD 10 VHD C11 C11 C 0 1 Y N N 3.450 37.860 52.523 -3.560 -0.402 0.242 C11 VHD 11 VHD C12 C12 C 0 1 Y N N 3.562 39.070 53.208 -4.937 -0.321 0.360 C12 VHD 12 VHD C13 C13 C 0 1 Y N N 3.304 40.265 52.558 -5.616 0.759 -0.172 C13 VHD 13 VHD C14 C14 C 0 1 Y N N 2.933 40.267 51.229 -4.919 1.760 -0.823 C14 VHD 14 VHD C15 C15 C 0 1 Y N N 2.815 39.068 50.535 -3.545 1.679 -0.941 C15 VHD 15 VHD C16 C16 C 0 1 Y N N 3.078 37.863 51.176 -2.864 0.597 -0.408 C16 VHD 16 VHD C17 C17 C 0 1 N N N 3.008 36.457 50.644 -1.394 0.262 -0.386 C17 VHD 17 VHD C18 C18 C 0 1 Y N N 4.915 33.548 49.397 2.191 -1.810 -0.461 C18 VHD 18 VHD O19 O19 O 0 1 N N N 6.167 33.942 49.784 1.971 -3.119 -0.741 O19 VHD 19 VHD C20 C20 C 0 1 Y N N 4.725 32.981 48.145 3.395 -1.219 -0.805 C20 VHD 20 VHD C21 C21 C 0 1 Y N N 3.459 32.586 47.739 3.616 0.121 -0.523 C21 VHD 21 VHD O22 O22 O 0 1 N N N 3.309 32.069 46.486 4.795 0.698 -0.867 O22 VHD 22 VHD H11C H11C H 0 0 N N N 0.690 30.124 47.953 2.025 4.240 -0.069 H11C VHD 23 VHD H12C H12C H 0 0 N N N 1.579 30.590 49.442 1.913 3.027 -1.367 H12C VHD 24 VHD H13C H13C H 0 0 N N N -0.199 30.829 49.345 0.847 2.911 0.054 H13C VHD 25 VHD H2 H2 H 0 1 N N N 0.933 32.217 47.110 3.884 2.605 0.078 H2 VHD 26 VHD H31C H31C H 0 0 N N N -0.058 33.406 49.733 1.793 2.277 2.278 H31C VHD 27 VHD H32C H32C H 0 0 N N N -0.129 34.119 48.086 3.534 1.941 2.441 H32C VHD 28 VHD H33C H33C H 0 0 N N N -1.141 32.691 48.491 2.971 3.606 2.155 H33C VHD 29 VHD H5 H5 H 0 1 N N N 1.711 33.466 50.533 0.675 0.887 0.954 H5 VHD 30 VHD H101 H101 H 0 0 N N N 2.927 36.136 53.741 -2.816 -2.408 0.260 H101 VHD 31 VHD H102 H102 H 0 0 N N N 4.639 36.315 53.527 -2.632 -1.532 1.803 H102 VHD 32 VHD H171 H171 H 0 0 N N N 3.585 36.341 49.715 -0.843 1.041 0.141 H171 VHD 33 VHD H172 H172 H 0 0 N N N 1.989 36.145 50.370 -1.023 0.172 -1.407 H172 VHD 34 VHD H12 H12 H 0 1 N N N 3.851 39.075 54.249 -5.482 -1.102 0.868 H12 VHD 35 VHD H13 H13 H 0 1 N N N 3.393 41.199 53.093 -6.690 0.821 -0.080 H13 VHD 36 VHD H14 H14 H 0 1 N N N 2.734 41.202 50.727 -5.448 2.604 -1.240 H14 VHD 37 VHD H15 H15 H 0 1 N N N 2.519 39.073 49.496 -3.000 2.461 -1.450 H15 VHD 38 VHD H19 H19 H 0 1 N N N 6.722 34.033 49.018 1.573 -3.274 -1.609 H19 VHD 39 VHD H20 H20 H 0 1 N N N 5.568 32.846 47.483 4.161 -1.801 -1.297 H20 VHD 40 VHD H22 H22 H 0 1 N N N 3.274 32.777 45.853 5.475 0.641 -0.182 H22 VHD 41 # 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 VHD C1 C2 SING N N 1 VHD C2 C3 SING N N 2 VHD C2 C4 SING N N 3 VHD C4 C5 SING Y N 4 VHD C4 C21 DOUB Y N 5 VHD C5 C6 DOUB Y N 6 VHD C6 C7 SING N N 7 VHD C6 C18 SING Y N 8 VHD C7 O8 DOUB N N 9 VHD C7 N9 SING N N 10 VHD N9 C10 SING N N 11 VHD N9 C17 SING N N 12 VHD C10 C11 SING N N 13 VHD C11 C12 SING Y N 14 VHD C11 C16 DOUB Y N 15 VHD C12 C13 DOUB Y N 16 VHD C13 C14 SING Y N 17 VHD C14 C15 DOUB Y N 18 VHD C15 C16 SING Y N 19 VHD C16 C17 SING N N 20 VHD C18 O19 SING N N 21 VHD C18 C20 DOUB Y N 22 VHD C20 C21 SING Y N 23 VHD C21 O22 SING N N 24 VHD C1 H11C SING N N 25 VHD C1 H12C SING N N 26 VHD C1 H13C SING N N 27 VHD C2 H2 SING N N 28 VHD C3 H31C SING N N 29 VHD C3 H32C SING N N 30 VHD C3 H33C SING N N 31 VHD C5 H5 SING N N 32 VHD C10 H101 SING N N 33 VHD C10 H102 SING N N 34 VHD C17 H171 SING N N 35 VHD C17 H172 SING N N 36 VHD C12 H12 SING N N 37 VHD C13 H13 SING N N 38 VHD C14 H14 SING N N 39 VHD C15 H15 SING N N 40 VHD O19 H19 SING N N 41 VHD C20 H20 SING N N 42 VHD O22 H22 SING N N 43 # 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 VHD SMILES ACDLabs 10.04 "O=C(c1cc(c(O)cc1O)C(C)C)N3Cc2ccccc2C3" VHD SMILES_CANONICAL CACTVS 3.352 "CC(C)c1cc(c(O)cc1O)C(=O)N2Cc3ccccc3C2" VHD SMILES CACTVS 3.352 "CC(C)c1cc(c(O)cc1O)C(=O)N2Cc3ccccc3C2" VHD SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CC(C)c1cc(c(cc1O)O)C(=O)N2Cc3ccccc3C2" VHD SMILES "OpenEye OEToolkits" 1.6.1 "CC(C)c1cc(c(cc1O)O)C(=O)N2Cc3ccccc3C2" VHD InChI InChI 1.03 "InChI=1S/C18H19NO3/c1-11(2)14-7-15(17(21)8-16(14)20)18(22)19-9-12-5-3-4-6-13(12)10-19/h3-8,11,20-21H,9-10H2,1-2H3" VHD InChIKey InChI 1.03 DPKGPEGXWFTAIR-UHFFFAOYSA-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 VHD "SYSTEMATIC NAME" ACDLabs 10.04 "4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-6-(1-methylethyl)benzene-1,3-diol" VHD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "1,3-dihydroisoindol-2-yl-(2,4-dihydroxy-5-propan-2-yl-phenyl)methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site VHD "Create component" 2010-03-30 EBI VHD "Modify aromatic_flag" 2011-06-04 RCSB VHD "Modify descriptor" 2011-06-04 RCSB #