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 #