data_3VF # _chem_comp.id 3VF _chem_comp.name "N-[(2-cyanopyrimidin-4-yl)methyl]-3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-4-methoxybenzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H20 Cl2 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-11-13 _chem_comp.pdbx_modified_date 2015-01-09 _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 483.347 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3VF _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 4WX4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 3VF C1 C1 C 0 1 Y N N -6.550 -2.773 18.734 4.912 0.711 -0.998 C1 3VF 1 3VF C2 C2 C 0 1 Y N N -7.374 -3.132 19.809 5.681 0.185 -2.028 C2 3VF 2 3VF C3 C3 C 0 1 Y N N -7.376 -2.329 20.970 7.009 -0.123 -1.772 C3 3VF 3 3VF C11 C4 C 0 1 Y N N -11.343 -4.883 13.372 -1.178 -3.222 0.283 C11 3VF 4 3VF C12 C5 C 0 1 Y N N -10.088 -5.198 12.841 -1.771 -2.057 -0.236 C12 3VF 5 3VF C13 C6 C 0 1 Y N N -8.937 -5.045 13.580 -0.965 -0.989 -0.634 C13 3VF 6 3VF C14 C7 C 0 1 Y N N -9.009 -4.506 14.883 0.418 -1.085 -0.513 C14 3VF 7 3VF C15 C8 C 0 1 Y N N -10.240 -4.129 15.354 0.997 -2.250 0.006 C15 3VF 8 3VF C16 C9 C 0 1 Y N N -11.423 -4.333 14.622 0.204 -3.304 0.398 C16 3VF 9 3VF C17 C10 C 0 1 N N N -10.024 -5.720 11.404 -3.231 -1.966 -0.360 C17 3VF 10 3VF C18 C11 C 0 1 N N N -9.456 -7.147 11.104 -3.856 -0.777 -1.044 C18 3VF 11 3VF C20 C12 C 0 1 Y N N -7.936 -6.977 10.843 -3.516 0.477 -0.281 C20 3VF 12 3VF C22 C13 C 0 1 N N N -7.743 -4.374 15.631 1.276 0.041 -0.932 C22 3VF 13 3VF C23 C14 C 0 1 Y N N -6.982 -7.531 11.674 -3.842 1.714 -0.804 C23 3VF 14 3VF C24 C15 C 0 1 Y N N -5.648 -7.363 11.370 -3.530 2.866 -0.104 C24 3VF 15 3VF C25 C16 C 0 1 Y N N -5.207 -6.620 10.286 -2.892 2.780 1.120 C25 3VF 16 3VF C26 C17 C 0 1 Y N N -6.184 -6.079 9.467 -2.566 1.541 1.644 C26 3VF 17 3VF C27 C18 C 0 1 Y N N -7.545 -6.236 9.732 -2.883 0.390 0.945 C27 3VF 18 3VF C30 C19 C 0 1 N N N -13.698 -5.006 13.184 -1.284 -5.409 1.200 C30 3VF 19 3VF N4 N1 N 0 1 Y N N -6.576 -1.246 21.050 7.500 0.091 -0.564 N4 3VF 20 3VF C5 C20 C 0 1 Y N N -5.768 -0.980 19.920 6.738 0.595 0.397 C5 3VF 21 3VF N6 N2 N 0 1 Y N N -5.784 -1.700 18.818 5.465 0.900 0.186 N6 3VF 22 3VF C7 C21 C 0 1 N N N -6.434 -3.572 17.481 3.466 1.066 -1.231 C7 3VF 23 3VF N8 N3 N 0 1 N N N -7.741 -3.690 16.789 2.615 -0.051 -0.815 N8 3VF 24 3VF C9 C22 C 0 1 N N N -4.968 0.208 20.097 7.304 0.814 1.694 C9 3VF 25 3VF N10 N4 N 0 1 N N N -4.782 0.955 21.038 7.752 0.988 2.724 N10 3VF 26 3VF O19 O1 O 0 1 N N N -10.349 -4.980 10.491 -3.934 -2.847 0.087 O19 3VF 27 3VF O21 O2 O 0 1 N N N -12.410 -5.099 12.553 -1.954 -4.260 0.676 O21 3VF 28 3VF CL1 CL1 CL 0 0 N N N -4.438 -8.086 12.401 -3.939 4.420 -0.762 CL1 3VF 29 3VF CL2 CL2 CL 0 0 N N N -5.687 -5.155 8.078 -1.771 1.432 3.183 CL2 3VF 30 3VF C31 C23 C 0 1 N N N -9.742 -8.085 12.274 -3.317 -0.667 -2.471 C31 3VF 31 3VF C32 C24 C 0 1 N N N -10.165 -7.685 9.816 -5.376 -0.953 -1.085 C32 3VF 32 3VF O33 O3 O 0 1 N N N -6.690 -4.845 15.178 0.774 1.053 -1.383 O33 3VF 33 3VF H1 H1 H 0 1 N N N -7.999 -4.011 19.750 5.254 0.020 -3.006 H1 3VF 34 3VF H2 H2 H 0 1 N N N -8.021 -2.583 21.798 7.635 -0.533 -2.551 H2 3VF 35 3VF H3 H3 H 0 1 N N N -7.983 -5.336 13.165 -1.413 -0.091 -1.034 H3 3VF 36 3VF H4 H4 H 0 1 N N N -10.303 -3.658 16.324 2.071 -2.321 0.099 H4 3VF 37 3VF H5 H5 H 0 1 N N N -12.380 -4.060 15.040 0.658 -4.199 0.798 H5 3VF 38 3VF H6 H6 H 0 1 N N N -7.277 -8.089 12.551 -4.341 1.782 -1.760 H6 3VF 39 3VF H7 H7 H 0 1 N N N -4.155 -6.471 10.090 -2.648 3.679 1.667 H7 3VF 40 3VF H8 H8 H 0 1 N N N -8.284 -5.789 9.084 -2.629 -0.577 1.354 H8 3VF 41 3VF H9 H9 H 0 1 N N N -14.486 -5.196 12.440 -0.613 -5.814 0.443 H9 3VF 42 3VF H10 H10 H 0 1 N N N -13.766 -5.752 13.989 -0.708 -5.123 2.080 H10 3VF 43 3VF H11 H11 H 0 1 N N N -13.828 -3.998 13.606 -2.020 -6.164 1.476 H11 3VF 44 3VF H12 H12 H 0 1 N N N -6.070 -4.579 17.732 3.212 1.952 -0.650 H12 3VF 45 3VF H13 H13 H 0 1 N N N -5.716 -3.080 16.808 3.308 1.269 -2.290 H13 3VF 46 3VF H14 H14 H 0 1 N N N -8.575 -3.283 17.163 3.016 -0.858 -0.455 H14 3VF 47 3VF H17 H17 H 0 1 N N N -9.244 -7.706 13.179 -3.667 -1.516 -3.058 H17 3VF 48 3VF H18 H18 H 0 1 N N N -10.827 -8.135 12.447 -3.672 0.259 -2.924 H18 3VF 49 3VF H19 H19 H 0 1 N N N -9.362 -9.090 12.039 -2.227 -0.666 -2.449 H19 3VF 50 3VF H20 H20 H 0 1 N N N -11.241 -7.802 10.011 -5.769 -0.950 -0.068 H20 3VF 51 3VF H21 H21 H 0 1 N N N -10.017 -6.972 8.991 -5.821 -0.133 -1.649 H21 3VF 52 3VF H22 H22 H 0 1 N N N -9.734 -8.659 9.540 -5.619 -1.900 -1.566 H22 3VF 53 # 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 3VF CL2 C26 SING N N 1 3VF C26 C27 DOUB Y N 2 3VF C26 C25 SING Y N 3 3VF C27 C20 SING Y N 4 3VF C32 C18 SING N N 5 3VF C25 C24 DOUB Y N 6 3VF O19 C17 DOUB N N 7 3VF C20 C18 SING N N 8 3VF C20 C23 DOUB Y N 9 3VF C18 C17 SING N N 10 3VF C18 C31 SING N N 11 3VF C24 C23 SING Y N 12 3VF C24 CL1 SING N N 13 3VF C17 C12 SING N N 14 3VF O21 C30 SING N N 15 3VF O21 C11 SING N N 16 3VF C12 C11 DOUB Y N 17 3VF C12 C13 SING Y N 18 3VF C11 C16 SING Y N 19 3VF C13 C14 DOUB Y N 20 3VF C16 C15 DOUB Y N 21 3VF C14 C15 SING Y N 22 3VF C14 C22 SING N N 23 3VF O33 C22 DOUB N N 24 3VF C22 N8 SING N N 25 3VF N8 C7 SING N N 26 3VF C7 C1 SING N N 27 3VF C1 N6 DOUB Y N 28 3VF C1 C2 SING Y N 29 3VF N6 C5 SING Y N 30 3VF C2 C3 DOUB Y N 31 3VF C5 C9 SING N N 32 3VF C5 N4 DOUB Y N 33 3VF C9 N10 TRIP N N 34 3VF C3 N4 SING Y N 35 3VF C2 H1 SING N N 36 3VF C3 H2 SING N N 37 3VF C13 H3 SING N N 38 3VF C15 H4 SING N N 39 3VF C16 H5 SING N N 40 3VF C23 H6 SING N N 41 3VF C25 H7 SING N N 42 3VF C27 H8 SING N N 43 3VF C30 H9 SING N N 44 3VF C30 H10 SING N N 45 3VF C30 H11 SING N N 46 3VF C7 H12 SING N N 47 3VF C7 H13 SING N N 48 3VF N8 H14 SING N N 49 3VF C31 H17 SING N N 50 3VF C31 H18 SING N N 51 3VF C31 H19 SING N N 52 3VF C32 H20 SING N N 53 3VF C32 H21 SING N N 54 3VF C32 H22 SING N N 55 # 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 3VF SMILES ACDLabs 12.01 "N#Cc1nc(ccn1)CNC(=O)c3ccc(OC)c(C(=O)C(c2cc(Cl)cc(Cl)c2)(C)C)c3" 3VF InChI InChI 1.03 "InChI=1S/C24H20Cl2N4O3/c1-24(2,15-9-16(25)11-17(26)10-15)22(31)19-8-14(4-5-20(19)33-3)23(32)29-13-18-6-7-28-21(12-27)30-18/h4-11H,13H2,1-3H3,(H,29,32)" 3VF InChIKey InChI 1.03 WCQQOAFZCDVMEP-UHFFFAOYSA-N 3VF SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1C(=O)C(C)(C)c2cc(Cl)cc(Cl)c2)C(=O)NCc3ccnc(n3)C#N" 3VF SMILES CACTVS 3.385 "COc1ccc(cc1C(=O)C(C)(C)c2cc(Cl)cc(Cl)c2)C(=O)NCc3ccnc(n3)C#N" 3VF SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)(c1cc(cc(c1)Cl)Cl)C(=O)c2cc(ccc2OC)C(=O)NCc3ccnc(n3)C#N" 3VF SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)(c1cc(cc(c1)Cl)Cl)C(=O)c2cc(ccc2OC)C(=O)NCc3ccnc(n3)C#N" # 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 3VF "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2-cyanopyrimidin-4-yl)methyl]-3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-4-methoxybenzamide" 3VF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-[2-[3,5-bis(chloranyl)phenyl]-2-methyl-propanoyl]-N-[(2-cyanopyrimidin-4-yl)methyl]-4-methoxy-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3VF "Create component" 2014-11-13 EBI 3VF "Initial release" 2015-01-14 RCSB #