data_PVP
# 
_chem_comp.id                                    PVP 
_chem_comp.name                                  "2-{4-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]piperazin-1-yl}ethanol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H20 Cl N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-01-10 
_chem_comp.pdbx_modified_date                    2013-12-06 
_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                        333.816 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PVP 
_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        4IKR 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
PVP CL  CL  CL 0 0 N N N -4.066 -3.966  17.100 0.248  -3.647 -0.040 CL  PVP 1  
PVP C8  C8  C  0 1 Y N N -3.266 -4.836  15.782 -0.725 -2.209 -0.034 C8  PVP 2  
PVP C9  C9  C  0 1 Y N N -3.348 -4.286  14.510 -2.103 -2.286 -0.120 C9  PVP 3  
PVP C16 C16 C  0 1 N N N -4.026 -2.984  14.198 -2.785 -3.626 -0.227 C16 PVP 4  
PVP N3  N3  N  0 1 Y N N -2.723 -4.904  13.518 -2.816 -1.171 -0.107 N3  PVP 5  
PVP C6  C6  C  0 1 Y N N -2.109 -6.091  13.736 -2.229 0.013  -0.013 C6  PVP 6  
PVP C5  C5  C  0 1 Y N N -1.440 -6.768  12.633 -3.067 1.237  -0.002 C5  PVP 7  
PVP N23 N23 N  0 1 Y N N -1.204 -6.052  11.508 -2.490 2.428  0.087  N23 PVP 8  
PVP C1  C1  C  0 1 Y N N -0.547 -6.641  10.499 -3.197 3.539  0.095  C1  PVP 9  
PVP C2  C2  C  0 1 Y N N -0.168 -7.984  10.563 -4.577 3.503  0.011  C2  PVP 10 
PVP C3  C3  C  0 1 Y N N -0.434 -8.726  11.698 -5.221 2.278  -0.083 C3  PVP 11 
PVP C4  C4  C  0 1 Y N N -1.055 -8.096  12.762 -4.452 1.127  -0.089 C4  PVP 12 
PVP N2  N2  N  0 1 Y N N -2.031 -6.644  14.951 -0.911 0.131  0.072  N2  PVP 13 
PVP C7  C7  C  0 1 Y N N -2.599 -6.048  15.998 -0.133 -0.945 0.065  C7  PVP 14 
PVP N4  N4  N  0 1 N N N -2.401 -6.721  17.210 1.244  -0.819 0.159  N4  PVP 15 
PVP C13 C13 C  0 1 N N N -2.260 -8.175  17.155 1.801  -0.210 -1.057 C13 PVP 16 
PVP C12 C12 C  0 1 N N N -2.224 -8.854  18.531 3.327  -0.161 -0.946 C12 PVP 17 
PVP N5  N5  N  0 1 N N N -2.560 -7.967  19.654 3.704  0.611  0.246  N5  PVP 18 
PVP C11 C11 C  0 1 N N N -3.064 -6.611  19.476 3.147  0.002  1.462  C11 PVP 19 
PVP C10 C10 C  0 1 N N N -2.161 -5.955  18.444 1.621  -0.047 1.351  C10 PVP 20 
PVP C14 C14 C  0 1 N N N -2.387 -8.450  21.025 5.164  0.745  0.346  C14 PVP 21 
PVP C15 C15 C  0 1 N N N -3.530 -9.429  21.294 5.650  1.786  -0.664 C15 PVP 22 
PVP O1  O1  O  0 1 N N N -3.150 -10.778 20.972 5.118  3.068  -0.320 O1  PVP 23 
PVP H1  H1  H  0 1 N N N -3.885 -2.742  13.134 -3.011 -3.999 0.772  H1  PVP 24 
PVP H2  H2  H  0 1 N N N -5.101 -3.069  14.415 -3.711 -3.518 -0.792 H2  PVP 25 
PVP H3  H3  H  0 1 N N N -3.590 -2.186  14.817 -2.127 -4.329 -0.738 H3  PVP 26 
PVP H4  H4  H  0 1 N N N -0.306 -6.065  9.618  -2.692 4.491  0.168  H4  PVP 27 
PVP H5  H5  H  0 1 N N N 0.334  -8.443  9.724  -5.148 4.420  0.019  H5  PVP 28 
PVP H6  H6  H  0 1 N N N -0.164 -9.770  11.753 -6.298 2.224  -0.149 H6  PVP 29 
PVP H7  H7  H  0 1 N N N -1.238 -8.631  13.682 -4.920 0.156  -0.166 H7  PVP 30 
PVP H8  H8  H  0 1 N N N -3.111 -8.583  16.591 1.518  -0.806 -1.924 H8  PVP 31 
PVP H9  H9  H  0 1 N N N -1.324 -8.412  16.629 1.412  0.802  -1.168 H9  PVP 32 
PVP H10 H10 H  0 1 N N N -2.943 -9.686  18.523 3.718  -1.175 -0.862 H10 PVP 33 
PVP H11 H11 H  0 1 N N N -1.210 -9.247  18.694 3.741  0.316  -1.834 H11 PVP 34 
PVP H13 H13 H  0 1 N N N -3.020 -6.060  20.427 3.536  -1.010 1.573  H13 PVP 35 
PVP H14 H14 H  0 1 N N N -4.102 -6.635  19.114 3.430  0.598  2.330  H14 PVP 36 
PVP H15 H15 H  0 1 N N N -1.106 -6.026  18.748 1.230  0.967  1.267  H15 PVP 37 
PVP H16 H16 H  0 1 N N N -2.432 -4.898  18.305 1.207  -0.524 2.240  H16 PVP 38 
PVP H17 H17 H  0 1 N N N -1.418 -8.961  21.127 5.431  1.063  1.354  H17 PVP 39 
PVP H18 H18 H  0 1 N N N -2.434 -7.609  21.732 5.632  -0.216 0.132  H18 PVP 40 
PVP H19 H19 H  0 1 N N N -4.397 -9.145  20.680 6.740  1.829  -0.645 H19 PVP 41 
PVP H20 H20 H  0 1 N N N -3.802 -9.378  22.359 5.314  1.509  -1.663 H20 PVP 42 
PVP H21 H21 H  0 1 N N N -3.877 -11.363 21.148 5.386  3.778  -0.919 H21 PVP 43 
# 
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 
PVP C1  C2  DOUB Y N 1  
PVP C1  N23 SING Y N 2  
PVP C2  C3  SING Y N 3  
PVP N23 C5  DOUB Y N 4  
PVP C3  C4  DOUB Y N 5  
PVP C5  C4  SING Y N 6  
PVP C5  C6  SING N N 7  
PVP N3  C6  DOUB Y N 8  
PVP N3  C9  SING Y N 9  
PVP C6  N2  SING Y N 10 
PVP C16 C9  SING N N 11 
PVP C9  C8  DOUB Y N 12 
PVP N2  C7  DOUB Y N 13 
PVP C8  C7  SING Y N 14 
PVP C8  CL  SING N N 15 
PVP C7  N4  SING N N 16 
PVP C13 N4  SING N N 17 
PVP C13 C12 SING N N 18 
PVP N4  C10 SING N N 19 
PVP C10 C11 SING N N 20 
PVP C12 N5  SING N N 21 
PVP C11 N5  SING N N 22 
PVP N5  C14 SING N N 23 
PVP O1  C15 SING N N 24 
PVP C14 C15 SING N N 25 
PVP C16 H1  SING N N 26 
PVP C16 H2  SING N N 27 
PVP C16 H3  SING N N 28 
PVP C1  H4  SING N N 29 
PVP C2  H5  SING N N 30 
PVP C3  H6  SING N N 31 
PVP C4  H7  SING N N 32 
PVP C13 H8  SING N N 33 
PVP C13 H9  SING N N 34 
PVP C12 H10 SING N N 35 
PVP C12 H11 SING N N 36 
PVP C11 H13 SING N N 37 
PVP C11 H14 SING N N 38 
PVP C10 H15 SING N N 39 
PVP C10 H16 SING N N 40 
PVP C14 H17 SING N N 41 
PVP C14 H18 SING N N 42 
PVP C15 H19 SING N N 43 
PVP C15 H20 SING N N 44 
PVP O1  H21 SING N N 45 
# 
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 
PVP SMILES           ACDLabs              12.01 "Clc2c(nc(nc2N1CCN(CCO)CC1)c3ncccc3)C"                                                                           
PVP InChI            InChI                1.03  "InChI=1S/C16H20ClN5O/c1-12-14(17)16(22-8-6-21(7-9-22)10-11-23)20-15(19-12)13-4-2-3-5-18-13/h2-5,23H,6-11H2,1H3" 
PVP InChIKey         InChI                1.03  NLGYGVCRRXIJRR-UHFFFAOYSA-N                                                                                      
PVP SMILES_CANONICAL CACTVS               3.370 "Cc1nc(nc(N2CCN(CCO)CC2)c1Cl)c3ccccn3"                                                                           
PVP SMILES           CACTVS               3.370 "Cc1nc(nc(N2CCN(CCO)CC2)c1Cl)c3ccccn3"                                                                           
PVP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(c(nc(n1)c2ccccn2)N3CCN(CC3)CCO)Cl"                                                                         
PVP SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1c(c(nc(n1)c2ccccn2)N3CCN(CC3)CCO)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 
PVP "SYSTEMATIC NAME" ACDLabs              12.01 "2-{4-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]piperazin-1-yl}ethanol"   
PVP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[4-(5-chloranyl-6-methyl-2-pyridin-2-yl-pyrimidin-4-yl)piperazin-1-yl]ethanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
PVP "Create component" 2013-01-10 PDBJ 
PVP "Initial release"  2013-12-11 RCSB 
# 
