data_1V3 # _chem_comp.id 1V3 _chem_comp.name 6-chloro-2-phenyl-4H-chromen-4-one _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H9 Cl O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-14 _chem_comp.pdbx_modified_date 2013-10-25 _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 256.684 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1V3 _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 4L2F _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 1V3 CAB CAB C 0 1 N N N -7.347 -38.234 12.988 0.965 1.469 0.004 CAB 1V3 1 1V3 CAD CAD C 0 1 N N N -7.330 -37.773 14.307 -0.425 1.727 0.004 CAD 1V3 2 1V3 OAI OAI O 0 1 N N N -7.937 -38.333 15.221 -0.859 2.867 0.005 OAI 1V3 3 1V3 CAC CAC C 0 1 Y N N -6.468 -36.731 14.579 -1.332 0.561 0.002 CAC 1V3 4 1V3 CAG CAG C 0 1 Y N N -6.159 -36.450 15.900 -2.716 0.719 0.002 CAG 1V3 5 1V3 CAK CAK C 0 1 Y N N -5.217 -35.418 16.136 -3.528 -0.396 -0.001 CAK 1V3 6 1V3 CL1 CL1 CL 0 0 N N N -4.821 -35.018 17.628 -5.254 -0.208 -0.002 CL1 1V3 7 1V3 CAL CAL C 0 1 Y N N -4.579 -34.683 15.120 -2.971 -1.667 -0.002 CAL 1V3 8 1V3 CAJ CAJ C 0 1 Y N N -4.859 -34.999 13.786 -1.602 -1.835 -0.001 CAJ 1V3 9 1V3 CAF CAF C 0 1 Y N N -5.771 -36.020 13.541 -0.767 -0.725 0.001 CAF 1V3 10 1V3 OAE OAE O 0 1 N N N -6.000 -36.339 12.237 0.575 -0.868 0.002 OAE 1V3 11 1V3 CAA CAA C 0 1 N N N -6.682 -37.518 11.957 1.409 0.183 -0.003 CAA 1V3 12 1V3 CAH CAH C 0 1 Y N N -6.631 -37.887 10.578 2.864 -0.067 -0.001 CAH 1V3 13 1V3 CAN CAN C 0 1 Y N N -7.436 -38.890 10.003 3.352 -1.375 0.005 CAN 1V3 14 1V3 CAP CAP C 0 1 Y N N -7.300 -39.237 8.656 4.713 -1.601 0.006 CAP 1V3 15 1V3 CAR CAR C 0 1 Y N N -6.390 -38.579 7.826 5.594 -0.534 0.001 CAR 1V3 16 1V3 CAQ CAQ C 0 1 Y N N -5.585 -37.573 8.368 5.117 0.765 -0.006 CAQ 1V3 17 1V3 CAO CAO C 0 1 Y N N -5.695 -37.242 9.735 3.759 1.005 -0.012 CAO 1V3 18 1V3 H1 H1 H 0 1 N N N -7.873 -39.147 12.749 1.671 2.287 0.005 H1 1V3 19 1V3 H2 H2 H 0 1 N N N -6.616 -36.993 16.714 -3.150 1.708 0.003 H2 1V3 20 1V3 H3 H3 H 0 1 N N N -3.887 -33.891 15.365 -3.616 -2.533 -0.004 H3 1V3 21 1V3 H4 H4 H 0 1 N N N -4.383 -34.468 12.975 -1.180 -2.829 -0.002 H4 1V3 22 1V3 H5 H5 H 0 1 N N N -8.169 -39.398 10.612 2.665 -2.209 0.010 H5 1V3 23 1V3 H6 H6 H 0 1 N N N -7.911 -40.029 8.249 5.091 -2.612 0.011 H6 1V3 24 1V3 H7 H7 H 0 1 N N N -6.309 -38.843 6.782 6.658 -0.716 0.005 H7 1V3 25 1V3 H8 H8 H 0 1 N N N -4.879 -37.049 7.741 5.811 1.593 -0.010 H8 1V3 26 1V3 H9 H9 H 0 1 N N N -5.051 -36.480 10.147 3.389 2.020 -0.017 H9 1V3 27 # 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 1V3 CAR CAQ DOUB Y N 1 1V3 CAR CAP SING Y N 2 1V3 CAQ CAO SING Y N 3 1V3 CAP CAN DOUB Y N 4 1V3 CAO CAH DOUB Y N 5 1V3 CAN CAH SING Y N 6 1V3 CAH CAA SING N N 7 1V3 CAA OAE SING N N 8 1V3 CAA CAB DOUB N N 9 1V3 OAE CAF SING N N 10 1V3 CAB CAD SING N N 11 1V3 CAF CAJ DOUB Y N 12 1V3 CAF CAC SING Y N 13 1V3 CAJ CAL SING Y N 14 1V3 CAD CAC SING N N 15 1V3 CAD OAI DOUB N N 16 1V3 CAC CAG DOUB Y N 17 1V3 CAL CAK DOUB Y N 18 1V3 CAG CAK SING Y N 19 1V3 CAK CL1 SING N N 20 1V3 CAB H1 SING N N 21 1V3 CAG H2 SING N N 22 1V3 CAL H3 SING N N 23 1V3 CAJ H4 SING N N 24 1V3 CAN H5 SING N N 25 1V3 CAP H6 SING N N 26 1V3 CAR H7 SING N N 27 1V3 CAQ H8 SING N N 28 1V3 CAO H9 SING N N 29 # 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 1V3 SMILES ACDLabs 12.01 "Clc2ccc1OC(=CC(=O)c1c2)c3ccccc3" 1V3 InChI InChI 1.03 "InChI=1S/C15H9ClO2/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-9H" 1V3 InChIKey InChI 1.03 IFNDLWHUYFSXBK-UHFFFAOYSA-N 1V3 SMILES_CANONICAL CACTVS 3.370 "Clc1ccc2OC(=CC(=O)c2c1)c3ccccc3" 1V3 SMILES CACTVS 3.370 "Clc1ccc2OC(=CC(=O)c2c1)c3ccccc3" 1V3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C2=CC(=O)c3cc(ccc3O2)Cl" 1V3 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C2=CC(=O)c3cc(ccc3O2)Cl" # 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 1V3 "SYSTEMATIC NAME" ACDLabs 12.01 6-chloro-2-phenyl-4H-chromen-4-one 1V3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 6-chloranyl-2-phenyl-chromen-4-one # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1V3 "Create component" 2013-06-14 RCSB 1V3 "Initial release" 2013-10-30 RCSB #