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 
# 
