data_4VM # _chem_comp.id 4VM _chem_comp.name "1-{5-[2-fluoro-5-(hydroxymethyl)phenyl]pyridin-2-yl}-N-(quinolin-6-ylmethyl)piperidine-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H27 F N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-05 _chem_comp.pdbx_modified_date 2016-05-13 _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 470.538 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4VM _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 5BNS _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 4VM C1 C1 C 0 1 Y N N 10.850 -6.615 61.503 -5.991 3.128 0.383 C1 4VM 1 4VM C2 C2 C 0 1 Y N N 10.819 -5.208 61.388 -6.081 1.848 -0.194 C2 4VM 2 4VM C3 C3 C 0 1 Y N N 11.957 -4.418 61.092 -4.931 1.123 -0.549 C3 4VM 3 4VM C7 C4 C 0 1 Y N N 9.569 -4.558 61.542 -7.361 1.284 -0.419 C7 4VM 4 4VM C8 C5 C 0 1 Y N N 8.508 -6.581 61.881 -8.378 3.161 0.456 C8 4VM 5 4VM C9 C6 C 0 1 N N N 13.118 -2.209 60.851 -3.825 -0.889 -1.485 C9 4VM 6 4VM C10 C7 C 0 1 N N N 13.259 -0.183 62.227 -2.305 -2.493 -0.461 C10 4VM 7 4VM C11 C8 C 0 1 N N N 13.549 0.381 63.609 -1.863 -3.338 0.707 C11 4VM 8 4VM C12 C9 C 0 1 N N N 12.481 1.408 64.025 -1.541 -2.433 1.900 C12 4VM 9 4VM C13 C10 C 0 1 N N N 12.828 2.011 65.387 -0.381 -1.505 1.531 C13 4VM 10 4VM C14 C11 C 0 1 N N N 15.211 1.660 65.029 0.524 -3.150 -0.001 C14 4VM 11 4VM C15 C12 C 0 1 N N N 14.944 1.029 63.656 -0.609 -4.127 0.322 C15 4VM 12 4VM C16 C13 C 0 1 Y N N 14.328 4.006 65.395 1.904 -1.499 0.958 C16 4VM 13 4VM C19 C14 C 0 1 Y N N 14.769 6.715 65.618 4.090 0.068 0.514 C19 4VM 14 4VM C20 C15 C 0 1 Y N N 15.778 5.797 65.338 3.615 -0.828 -0.439 C20 4VM 15 4VM C21 C16 C 0 1 Y N N 15.024 8.178 65.748 5.284 0.903 0.232 C21 4VM 16 4VM C22 C17 C 0 1 Y N N 14.241 9.085 65.028 6.448 0.315 -0.259 C22 4VM 17 4VM C24 C18 C 0 1 Y N N 15.349 10.930 66.065 7.512 2.461 -0.295 C24 4VM 18 4VM C27 C19 C 0 1 N N N 13.558 11.405 64.354 8.815 0.461 -1.051 C27 4VM 19 4VM F F1 F 0 1 N N N 16.776 7.865 67.290 4.116 2.858 0.923 F 4VM 20 4VM C26 C20 C 0 1 Y N N 15.968 8.707 66.619 5.243 2.280 0.452 C26 4VM 21 4VM C25 C21 C 0 1 Y N N 16.133 10.059 66.801 6.359 3.052 0.186 C25 4VM 22 4VM C23 C22 C 0 1 Y N N 14.400 10.459 65.165 7.555 1.097 -0.520 C23 4VM 23 4VM O1 O1 O 0 1 N N N 12.519 11.990 65.127 8.779 0.455 -2.480 O1 4VM 24 4VM C18 C23 C 0 1 Y N N 13.488 6.205 65.764 3.427 0.171 1.742 C18 4VM 25 4VM C17 C24 C 0 1 Y N N 13.244 4.853 65.646 2.320 -0.626 1.959 C17 4VM 26 4VM N3 N1 N 0 1 Y N N 15.584 4.470 65.230 2.555 -1.572 -0.193 N3 4VM 27 4VM N2 N2 N 0 1 N N N 14.163 2.627 65.375 0.795 -2.308 1.172 N2 4VM 28 4VM O O2 O 0 1 N N N 12.922 0.536 61.293 -1.679 -2.520 -1.499 O 4VM 29 4VM N1 N3 N 0 1 N N N 13.418 -1.505 62.091 -3.395 -1.709 -0.350 N1 4VM 30 4VM C4 C25 C 0 1 Y N N 11.874 -3.050 60.974 -5.060 -0.112 -1.105 C4 4VM 31 4VM C5 C26 C 0 1 Y N N 10.625 -2.435 61.095 -6.318 -0.669 -1.327 C5 4VM 32 4VM C6 C27 C 0 1 Y N N 9.501 -3.155 61.376 -7.452 0.005 -0.996 C6 4VM 33 4VM N N4 N 0 1 Y N N 8.417 -5.259 61.799 -8.458 1.969 -0.082 N 4VM 34 4VM C C28 C 0 1 Y N N 9.694 -7.298 61.742 -7.152 3.773 0.703 C 4VM 35 4VM H1 H1 H 0 1 N N N 11.784 -7.147 61.402 -5.031 3.586 0.573 H1 4VM 36 4VM H2 H2 H 0 1 N N N 12.913 -4.902 60.956 -3.951 1.545 -0.382 H2 4VM 37 4VM H3 H3 H 0 1 N N N 7.602 -7.138 62.068 -9.288 3.683 0.714 H3 4VM 38 4VM H4 H4 H 0 1 N N N 13.966 -2.862 60.598 -3.029 -0.195 -1.755 H4 4VM 39 4VM H5 H5 H 0 1 N N N 12.971 -1.471 60.049 -4.049 -1.533 -2.336 H5 4VM 40 4VM H6 H6 H 0 1 N N N 13.530 -0.447 64.333 -2.660 -4.030 0.978 H6 4VM 41 4VM H7 H7 H 0 1 N N N 12.436 2.210 63.274 -2.418 -1.837 2.152 H7 4VM 42 4VM H8 H8 H 0 1 N N N 11.503 0.909 64.087 -1.259 -3.046 2.756 H8 4VM 43 4VM H9 H9 H 0 1 N N N 12.082 2.779 65.640 -0.669 -0.883 0.684 H9 4VM 44 4VM H10 H10 H 0 1 N N N 12.807 1.216 66.147 -0.140 -0.870 2.384 H10 4VM 45 4VM H11 H11 H 0 1 N N N 15.235 0.867 65.791 1.423 -3.709 -0.262 H11 4VM 46 4VM H12 H12 H 0 1 N N N 16.183 2.175 65.005 0.232 -2.520 -0.841 H12 4VM 47 4VM H13 H13 H 0 1 N N N 15.705 0.259 63.460 -0.312 -4.767 1.153 H13 4VM 48 4VM H14 H14 H 0 1 N N N 15.004 1.810 62.883 -0.820 -4.741 -0.554 H14 4VM 49 4VM H15 H15 H 0 1 N N N 16.780 6.174 65.199 4.120 -0.915 -1.390 H15 4VM 50 4VM H16 H16 H 0 1 N N N 13.492 8.708 64.347 6.484 -0.750 -0.435 H16 4VM 51 4VM H17 H17 H 0 1 N N N 15.477 11.995 66.192 8.382 3.068 -0.501 H17 4VM 52 4VM H18 H18 H 0 1 N N N 13.109 10.851 63.516 9.680 1.031 -0.712 H18 4VM 53 4VM H19 H19 H 0 1 N N N 14.202 12.206 63.961 8.888 -0.562 -0.685 H19 4VM 54 4VM H20 H20 H 0 1 N N N 16.861 10.435 67.505 6.332 4.118 0.361 H20 4VM 55 4VM H21 H21 H 0 1 N N N 12.011 12.579 64.582 9.560 0.060 -2.891 H21 4VM 56 4VM H22 H22 H 0 1 N N N 12.669 6.877 65.973 3.772 0.858 2.501 H22 4VM 57 4VM H23 H23 H 0 1 N N N 12.243 4.459 65.745 1.784 -0.572 2.895 H23 4VM 58 4VM H24 H24 H 0 1 N N N 13.756 -2.031 62.872 -3.896 -1.689 0.480 H24 4VM 59 4VM H25 H25 H 0 1 N N N 10.548 -1.366 60.963 -6.393 -1.652 -1.769 H25 4VM 60 4VM H26 H26 H 0 1 N N N 8.551 -2.650 61.473 -8.420 -0.442 -1.174 H26 4VM 61 4VM H27 H27 H 0 1 N N N 9.698 -8.375 61.822 -7.118 4.755 1.152 H27 4VM 62 # 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 4VM C9 C4 SING N N 1 4VM C9 N1 SING N N 2 4VM C4 C3 DOUB Y N 3 4VM C4 C5 SING Y N 4 4VM C3 C2 SING Y N 5 4VM C5 C6 DOUB Y N 6 4VM O C10 DOUB N N 7 4VM C6 C7 SING Y N 8 4VM C2 C1 DOUB Y N 9 4VM C2 C7 SING Y N 10 4VM C1 C SING Y N 11 4VM C7 N DOUB Y N 12 4VM C C8 DOUB Y N 13 4VM N C8 SING Y N 14 4VM N1 C10 SING N N 15 4VM C10 C11 SING N N 16 4VM C11 C15 SING N N 17 4VM C11 C12 SING N N 18 4VM C15 C14 SING N N 19 4VM C12 C13 SING N N 20 4VM C27 O1 SING N N 21 4VM C27 C23 SING N N 22 4VM C22 C23 DOUB Y N 23 4VM C22 C21 SING Y N 24 4VM C14 N2 SING N N 25 4VM C23 C24 SING Y N 26 4VM N3 C20 DOUB Y N 27 4VM N3 C16 SING Y N 28 4VM C20 C19 SING Y N 29 4VM N2 C13 SING N N 30 4VM N2 C16 SING N N 31 4VM C16 C17 DOUB Y N 32 4VM C19 C21 SING N N 33 4VM C19 C18 DOUB Y N 34 4VM C17 C18 SING Y N 35 4VM C21 C26 DOUB Y N 36 4VM C24 C25 DOUB Y N 37 4VM C26 C25 SING Y N 38 4VM C26 F SING N N 39 4VM C1 H1 SING N N 40 4VM C3 H2 SING N N 41 4VM C8 H3 SING N N 42 4VM C9 H4 SING N N 43 4VM C9 H5 SING N N 44 4VM C11 H6 SING N N 45 4VM C12 H7 SING N N 46 4VM C12 H8 SING N N 47 4VM C13 H9 SING N N 48 4VM C13 H10 SING N N 49 4VM C14 H11 SING N N 50 4VM C14 H12 SING N N 51 4VM C15 H13 SING N N 52 4VM C15 H14 SING N N 53 4VM C20 H15 SING N N 54 4VM C22 H16 SING N N 55 4VM C24 H17 SING N N 56 4VM C27 H18 SING N N 57 4VM C27 H19 SING N N 58 4VM C25 H20 SING N N 59 4VM O1 H21 SING N N 60 4VM C18 H22 SING N N 61 4VM C17 H23 SING N N 62 4VM N1 H24 SING N N 63 4VM C5 H25 SING N N 64 4VM C6 H26 SING N N 65 4VM C H27 SING N N 66 # 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 4VM SMILES ACDLabs 12.01 "c1ccnc5c1cc(CNC(C2CCN(CC2)c4ccc(c3c(F)ccc(c3)CO)cn4)=O)cc5" 4VM InChI InChI 1.03 "InChI=1S/C28H27FN4O2/c29-25-6-3-20(18-34)15-24(25)23-5-8-27(31-17-23)33-12-9-21(10-13-33)28(35)32-16-19-4-7-26-22(14-19)2-1-11-30-26/h1-8,11,14-15,17,21,34H,9-10,12-13,16,18H2,(H,32,35)" 4VM InChIKey InChI 1.03 JBDGRQUVRNHGJF-UHFFFAOYSA-N 4VM SMILES_CANONICAL CACTVS 3.385 "OCc1ccc(F)c(c1)c2ccc(nc2)N3CCC(CC3)C(=O)NCc4ccc5ncccc5c4" 4VM SMILES CACTVS 3.385 "OCc1ccc(F)c(c1)c2ccc(nc2)N3CCC(CC3)C(=O)NCc4ccc5ncccc5c4" 4VM SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc2cc(ccc2nc1)CNC(=O)C3CCN(CC3)c4ccc(cn4)c5cc(ccc5F)CO" 4VM SMILES "OpenEye OEToolkits" 1.9.2 "c1cc2cc(ccc2nc1)CNC(=O)C3CCN(CC3)c4ccc(cn4)c5cc(ccc5F)CO" # 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 4VM "SYSTEMATIC NAME" ACDLabs 12.01 "1-{5-[2-fluoro-5-(hydroxymethyl)phenyl]pyridin-2-yl}-N-(quinolin-6-ylmethyl)piperidine-4-carboxamide" 4VM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-[5-[2-fluoranyl-5-(hydroxymethyl)phenyl]pyridin-2-yl]-N-(quinolin-6-ylmethyl)piperidine-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4VM "Create component" 2015-06-05 RCSB 4VM "Initial release" 2016-05-18 RCSB #