data_1VF # _chem_comp.id 1VF _chem_comp.name "2-{4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}-4H-chromen-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H20 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-18 _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 348.395 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1VF _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 4L32 _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 1VF CAD CAD C 0 1 N N N 4.717 -38.036 -5.956 5.642 -0.632 0.749 CAD 1VF 1 1VF CAC CAC C 0 1 N N N 4.447 -39.347 -5.186 6.439 -0.176 -0.478 CAC 1VF 2 1VF NAB NAB N 0 1 N N N 4.210 -39.040 -3.762 6.133 1.232 -0.762 NAB 1VF 3 1VF CAA CAA C 0 1 N N N 3.867 -40.280 -2.997 7.003 1.757 -1.823 CAA 1VF 4 1VF CAG CAG C 0 1 N N N 5.603 -38.747 -3.315 4.716 1.410 -1.107 CAG 1VF 5 1VF CAF CAF C 0 1 N N N 6.171 -37.563 -4.001 3.848 1.019 0.094 CAF 1VF 6 1VF NAE NAE N 0 1 N N N 6.072 -37.730 -5.506 4.220 -0.340 0.516 NAE 1VF 7 1VF CAH CAH C 0 1 N N N 7.142 -37.665 -6.329 3.281 -1.292 0.686 CAH 1VF 8 1VF OAI OAI O 0 1 N N N 8.273 -37.444 -5.885 3.613 -2.435 0.932 OAI 1VF 9 1VF CAJ CAJ C 0 1 Y N N 7.039 -37.649 -7.733 1.848 -0.947 0.572 CAJ 1VF 10 1VF CAO CAO C 0 1 Y N N 7.903 -38.391 -8.521 0.963 -1.832 -0.048 CAO 1VF 11 1VF CAN CAN C 0 1 Y N N 7.856 -38.311 -9.908 -0.371 -1.510 -0.153 CAN 1VF 12 1VF CAK CAK C 0 1 Y N N 6.157 -36.768 -8.375 1.378 0.262 1.091 CAK 1VF 13 1VF CAL CAL C 0 1 Y N N 6.108 -36.678 -9.780 0.043 0.584 0.986 CAL 1VF 14 1VF CAM CAM C 0 1 Y N N 6.953 -37.470 -10.561 -0.841 -0.299 0.361 CAM 1VF 15 1VF CAP CAP C 0 1 N N N 6.916 -37.354 -11.967 -2.273 0.047 0.248 CAP 1VF 16 1VF OAZ OAZ O 0 1 N N N 6.149 -36.321 -12.408 -3.100 -0.822 -0.354 OAZ 1VF 17 1VF CAY CAY C 0 1 Y N N 6.044 -36.058 -13.763 -4.420 -0.581 -0.496 CAY 1VF 18 1VF CAX CAX C 0 1 Y N N 5.184 -35.042 -14.184 -5.248 -1.503 -1.125 CAX 1VF 19 1VF CAW CAW C 0 1 Y N N 5.008 -34.788 -15.545 -6.594 -1.238 -1.261 CAW 1VF 20 1VF CAV CAV C 0 1 Y N N 5.698 -35.543 -16.479 -7.135 -0.056 -0.776 CAV 1VF 21 1VF CAU CAU C 0 1 Y N N 6.581 -36.556 -16.046 -6.331 0.871 -0.150 CAU 1VF 22 1VF CAT CAT C 0 1 Y N N 6.747 -36.829 -14.671 -4.968 0.614 -0.006 CAT 1VF 23 1VF CAR CAR C 0 1 N N N 7.618 -37.833 -14.229 -4.070 1.580 0.658 CAR 1VF 24 1VF OAS OAS O 0 1 N N N 8.363 -38.451 -15.017 -4.491 2.635 1.103 OAS 1VF 25 1VF CAQ CAQ C 0 1 N N N 7.706 -38.073 -12.865 -2.702 1.230 0.761 CAQ 1VF 26 1VF H1 H1 H 0 1 N N N 4.007 -37.245 -5.671 5.777 -1.704 0.895 H1 1VF 27 1VF H2 H2 H 0 1 N N N 4.677 -38.190 -7.044 5.988 -0.092 1.630 H2 1VF 28 1VF H3 H3 H 0 1 N N N 3.560 -39.844 -5.607 7.506 -0.283 -0.280 H3 1VF 29 1VF H4 H4 H 0 1 N N N 5.318 -40.012 -5.278 6.166 -0.789 -1.338 H4 1VF 30 1VF H6 H6 H 0 1 N N N 3.696 -40.024 -1.941 6.855 1.176 -2.734 H6 1VF 31 1VF H7 H7 H 0 1 N N N 2.956 -40.730 -3.418 6.754 2.801 -2.014 H7 1VF 32 1VF H8 H8 H 0 1 N N N 4.698 -40.997 -3.070 8.044 1.682 -1.510 H8 1VF 33 1VF H9 H9 H 0 1 N N N 6.236 -39.620 -3.532 4.532 2.453 -1.365 H9 1VF 34 1VF H10 H10 H 0 1 N N N 5.596 -38.559 -2.231 4.466 0.776 -1.958 H10 1VF 35 1VF H11 H11 H 0 1 N N N 7.228 -37.451 -3.717 4.021 1.717 0.913 H11 1VF 36 1VF H12 H12 H 0 1 N N N 5.613 -36.665 -3.698 2.796 1.043 -0.191 H12 1VF 37 1VF H13 H13 H 0 1 N N N 8.625 -39.042 -8.050 1.326 -2.768 -0.445 H13 1VF 38 1VF H14 H14 H 0 1 N N N 8.534 -38.914 -10.494 -1.056 -2.194 -0.633 H14 1VF 39 1VF H15 H15 H 0 1 N N N 5.503 -36.147 -7.781 2.062 0.945 1.574 H15 1VF 40 1VF H16 H16 H 0 1 N N N 5.417 -35.996 -10.253 -0.320 1.518 1.388 H16 1VF 41 1VF H17 H17 H 0 1 N N N 4.653 -34.450 -13.453 -4.838 -2.427 -1.507 H17 1VF 42 1VF H18 H18 H 0 1 N N N 4.337 -34.006 -15.868 -7.234 -1.957 -1.750 H18 1VF 43 1VF H19 H19 H 0 1 N N N 5.561 -35.358 -17.534 -8.191 0.139 -0.890 H19 1VF 44 1VF H20 H20 H 0 1 N N N 7.136 -37.128 -16.775 -6.753 1.791 0.227 H20 1VF 45 1VF H21 H21 H 0 1 N N N 8.391 -38.822 -12.496 -2.003 1.901 1.238 H21 1VF 46 # 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 1VF CAV CAU DOUB Y N 1 1VF CAV CAW SING Y N 2 1VF CAU CAT SING Y N 3 1VF CAW CAX DOUB Y N 4 1VF OAS CAR DOUB N N 5 1VF CAT CAR SING N N 6 1VF CAT CAY DOUB Y N 7 1VF CAR CAQ SING N N 8 1VF CAX CAY SING Y N 9 1VF CAY OAZ SING N N 10 1VF CAQ CAP DOUB N N 11 1VF OAZ CAP SING N N 12 1VF CAP CAM SING N N 13 1VF CAM CAN DOUB Y N 14 1VF CAM CAL SING Y N 15 1VF CAN CAO SING Y N 16 1VF CAL CAK DOUB Y N 17 1VF CAO CAJ DOUB Y N 18 1VF CAK CAJ SING Y N 19 1VF CAJ CAH SING N N 20 1VF CAH OAI DOUB N N 21 1VF CAH NAE SING N N 22 1VF CAD NAE SING N N 23 1VF CAD CAC SING N N 24 1VF NAE CAF SING N N 25 1VF CAC NAB SING N N 26 1VF CAF CAG SING N N 27 1VF NAB CAG SING N N 28 1VF NAB CAA SING N N 29 1VF CAD H1 SING N N 30 1VF CAD H2 SING N N 31 1VF CAC H3 SING N N 32 1VF CAC H4 SING N N 33 1VF CAA H6 SING N N 34 1VF CAA H7 SING N N 35 1VF CAA H8 SING N N 36 1VF CAG H9 SING N N 37 1VF CAG H10 SING N N 38 1VF CAF H11 SING N N 39 1VF CAF H12 SING N N 40 1VF CAO H13 SING N N 41 1VF CAN H14 SING N N 42 1VF CAK H15 SING N N 43 1VF CAL H16 SING N N 44 1VF CAX H17 SING N N 45 1VF CAW H18 SING N N 46 1VF CAV H19 SING N N 47 1VF CAU H20 SING N N 48 1VF CAQ H21 SING N N 49 # 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 1VF SMILES ACDLabs 12.01 "O=C(N1CCN(C)CC1)c4ccc(C=3Oc2ccccc2C(=O)C=3)cc4" 1VF InChI InChI 1.03 "InChI=1S/C21H20N2O3/c1-22-10-12-23(13-11-22)21(25)16-8-6-15(7-9-16)20-14-18(24)17-4-2-3-5-19(17)26-20/h2-9,14H,10-13H2,1H3" 1VF InChIKey InChI 1.03 GCCLEHACQGEQIL-UHFFFAOYSA-N 1VF SMILES_CANONICAL CACTVS 3.370 "CN1CCN(CC1)C(=O)c2ccc(cc2)C3=CC(=O)c4ccccc4O3" 1VF SMILES CACTVS 3.370 "CN1CCN(CC1)C(=O)c2ccc(cc2)C3=CC(=O)c4ccccc4O3" 1VF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN1CCN(CC1)C(=O)c2ccc(cc2)C3=CC(=O)c4ccccc4O3" 1VF SMILES "OpenEye OEToolkits" 1.7.6 "CN1CCN(CC1)C(=O)c2ccc(cc2)C3=CC(=O)c4ccccc4O3" # 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 1VF "SYSTEMATIC NAME" ACDLabs 12.01 "2-{4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}-4H-chromen-4-one" 1VF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[4-(4-methylpiperazin-1-yl)carbonylphenyl]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 1VF "Create component" 2013-06-18 RCSB 1VF "Initial release" 2013-10-30 RCSB #