data_QKV # _chem_comp.id QKV _chem_comp.name "(6-bromo-1'H,4H-spiro[1,3-benzodioxine-2,4'-piperidin]-1'-yl)methanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H16 Br N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-02-02 _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 314.175 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QKV _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 3QKV _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 QKV N1 N1 N 0 1 N N N -2.201 -19.683 -37.206 -4.508 0.357 0.440 N1 QKV 1 QKV C4 C4 C 0 1 Y N N -7.032 -21.478 -37.942 0.407 -1.130 0.021 C4 QKV 2 QKV C5 C5 C 0 1 N N N -4.607 -19.513 -37.310 -2.125 0.182 0.978 C5 QKV 3 QKV C6 C6 C 0 1 N N N -3.408 -21.735 -37.513 -3.204 -1.453 -0.571 C6 QKV 4 QKV C8 C8 C 0 1 N N N -2.367 -20.801 -38.132 -4.343 -0.451 -0.775 C8 QKV 5 QKV C10 C10 C 0 1 N N N -6.496 -21.095 -35.516 -0.416 0.955 -1.116 C10 QKV 6 QKV C13 C13 C 0 1 Y N N -7.939 -21.669 -38.983 1.428 -1.885 0.582 C13 QKV 7 QKV C15 C15 C 0 1 Y N N -9.307 -21.683 -38.715 2.717 -1.390 0.612 C15 QKV 8 QKV BR1 BR1 BR 0 0 N N N -11.621 -21.533 -37.046 4.757 0.534 0.123 BR1 QKV 9 QKV C14 C14 C 0 1 Y N N -9.765 -21.510 -37.408 2.991 -0.142 0.083 C14 QKV 10 QKV C3 C3 C 0 1 Y N N -7.488 -21.306 -36.640 0.684 0.122 -0.508 C3 QKV 11 QKV C11 C11 C 0 1 Y N N -8.855 -21.319 -36.369 1.976 0.613 -0.477 C11 QKV 12 QKV O1 O1 O 0 1 N N N -5.684 -21.463 -38.205 -0.858 -1.628 -0.008 O1 QKV 13 QKV C2 C2 C 0 1 N N N -4.737 -21.038 -37.221 -1.913 -0.696 -0.257 C2 QKV 14 QKV O2 O2 O 0 1 N N N -5.158 -21.435 -35.907 -1.553 0.125 -1.372 O2 QKV 15 QKV C9 C9 C 0 1 N N N -3.345 -18.965 -36.649 -3.296 1.135 0.728 C9 QKV 16 QKV C1 C1 C 0 1 N N N -0.859 -19.264 -36.827 -5.682 1.233 0.333 C1 QKV 17 QKV O3 O3 O 0 1 N N N -0.624 -19.597 -35.453 -6.863 0.486 0.635 O3 QKV 18 QKV H5 H5 H 0 1 N N N -4.584 -19.234 -38.374 -2.347 -0.449 1.839 H5 QKV 19 QKV H5A H5A H 0 1 N N N -5.477 -19.066 -36.807 -1.221 0.760 1.173 H5A QKV 20 QKV H6 H6 H 0 1 N N N -3.597 -22.558 -38.218 -3.448 -2.117 0.258 H6 QKV 21 QKV H6A H6A H 0 1 N N N -3.005 -22.122 -36.565 -3.069 -2.040 -1.480 H6A QKV 22 QKV H8 H8 H 0 1 N N N -2.711 -20.439 -39.112 -5.268 -0.989 -0.982 H8 QKV 23 QKV H8A H8A H 0 1 N N N -1.412 -21.329 -38.270 -4.107 0.201 -1.616 H8A QKV 24 QKV H10 H10 H 0 1 N N N -6.518 -20.035 -35.223 -0.694 1.750 -0.424 H10 QKV 25 QKV H10A H10A H 0 0 N N N -6.786 -21.732 -34.667 -0.066 1.392 -2.051 H10A QKV 26 QKV H13 H13 H 0 1 N N N -7.583 -21.806 -39.994 1.214 -2.860 0.995 H13 QKV 27 QKV H15 H15 H 0 1 N N N -10.013 -21.828 -39.519 3.511 -1.977 1.049 H15 QKV 28 QKV H11 H11 H 0 1 N N N -9.208 -21.182 -35.358 2.192 1.587 -0.890 H11 QKV 29 QKV H9 H9 H 0 1 N N N -3.393 -19.118 -35.561 -3.066 1.778 -0.122 H9 QKV 30 QKV H9A H9A H 0 1 N N N -3.250 -17.888 -36.853 -3.460 1.749 1.613 H9A QKV 31 QKV H1 H1 H 0 1 N N N -0.122 -19.779 -37.460 -5.585 2.059 1.039 H1 QKV 32 QKV H1A H1A H 0 1 N N N -0.763 -18.177 -36.962 -5.751 1.628 -0.680 H1A QKV 33 QKV HO3 HO3 H 0 1 N N N 0.252 -19.324 -35.206 -7.679 1.002 0.584 HO3 QKV 34 # 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 QKV C8 N1 SING N N 1 QKV N1 C1 SING N N 2 QKV N1 C9 SING N N 3 QKV C13 C4 DOUB Y N 4 QKV O1 C4 SING N N 5 QKV C4 C3 SING Y N 6 QKV C5 C2 SING N N 7 QKV C5 C9 SING N N 8 QKV C5 H5 SING N N 9 QKV C5 H5A SING N N 10 QKV C8 C6 SING N N 11 QKV C6 C2 SING N N 12 QKV C6 H6 SING N N 13 QKV C6 H6A SING N N 14 QKV C8 H8 SING N N 15 QKV C8 H8A SING N N 16 QKV C3 C10 SING N N 17 QKV O2 C10 SING N N 18 QKV C10 H10 SING N N 19 QKV C10 H10A SING N N 20 QKV C13 C15 SING Y N 21 QKV C13 H13 SING N N 22 QKV C15 C14 DOUB Y N 23 QKV C15 H15 SING N N 24 QKV C14 BR1 SING N N 25 QKV C14 C11 SING Y N 26 QKV C3 C11 DOUB Y N 27 QKV C11 H11 SING N N 28 QKV O1 C2 SING N N 29 QKV C2 O2 SING N N 30 QKV C9 H9 SING N N 31 QKV C9 H9A SING N N 32 QKV C1 O3 SING N N 33 QKV C1 H1 SING N N 34 QKV C1 H1A SING N N 35 QKV O3 HO3 SING N N 36 # 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 QKV SMILES ACDLabs 12.01 "Brc2ccc1OC3(OCc1c2)CCN(CO)CC3" QKV SMILES_CANONICAL CACTVS 3.370 "OCN1CCC2(CC1)OCc3cc(Br)ccc3O2" QKV SMILES CACTVS 3.370 "OCN1CCC2(CC1)OCc3cc(Br)ccc3O2" QKV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc2c(cc1Br)COC3(O2)CCN(CC3)CO" QKV SMILES "OpenEye OEToolkits" 1.7.0 "c1cc2c(cc1Br)COC3(O2)CCN(CC3)CO" QKV InChI InChI 1.03 "InChI=1S/C13H16BrNO3/c14-11-1-2-12-10(7-11)8-17-13(18-12)3-5-15(9-16)6-4-13/h1-2,7,16H,3-6,8-9H2" QKV InChIKey InChI 1.03 VLYIBJZWDPQNBB-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 QKV "SYSTEMATIC NAME" ACDLabs 12.01 "(6-bromo-1'H,4H-spiro[1,3-benzodioxine-2,4'-piperidin]-1'-yl)methanol" QKV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)methanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QKV "Create component" 2011-02-02 RCSB QKV "Modify aromatic_flag" 2011-06-04 RCSB QKV "Modify descriptor" 2011-06-04 RCSB #