data_VG2 # _chem_comp.id VG2 _chem_comp.name "4-(2-aminoethoxy)-N-(3-chloro-5-piperidin-1-ylphenyl)-3,5-dimethylbenzamide" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C22 H28 Cl N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-12-05 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 401.930 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VG2 _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 2VIV _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 VG2 N1 N1 N 0 1 N N N 22.954 13.674 28.944 22.954 13.674 28.944 N1 VG2 1 VG2 C2 C2 C 0 1 N N N 23.601 14.224 27.748 23.601 14.224 27.748 C2 VG2 2 VG2 C3 C3 C 0 1 N N N 22.575 14.510 26.665 22.575 14.510 26.665 C3 VG2 3 VG2 C4 C4 C 0 1 N N N 21.505 15.462 27.171 21.505 15.462 27.171 C4 VG2 4 VG2 C5 C5 C 0 1 N N N 20.908 14.957 28.473 20.908 14.957 28.473 C5 VG2 5 VG2 C6 C6 C 0 1 N N N 21.998 14.647 29.487 21.998 14.647 29.487 C6 VG2 6 VG2 C7 C7 C 0 1 Y N N 23.863 13.137 29.863 23.863 13.137 29.863 C7 VG2 7 VG2 C8 C8 C 0 1 Y N N 23.876 13.568 31.182 23.876 13.568 31.182 C8 VG2 8 VG2 C9 C9 C 0 1 Y N N 24.792 13.035 32.074 24.792 13.035 32.074 C9 VG2 9 VG2 CL CL CL 0 0 N N N 24.805 13.574 33.712 24.805 13.574 33.712 CL VG2 10 VG2 C11 C11 C 0 1 Y N N 25.712 12.081 31.668 25.712 12.081 31.668 C11 VG2 11 VG2 C12 C12 C 0 1 Y N N 25.701 11.641 30.357 25.701 11.641 30.357 C12 VG2 12 VG2 N13 N13 N 0 1 N N N 26.620 10.666 29.914 26.620 10.666 29.914 N13 VG2 13 VG2 C14 C14 C 0 1 N N N 27.144 10.631 28.683 27.144 10.631 28.683 C14 VG2 14 VG2 O15 O15 O 0 1 N N N 26.872 11.445 27.834 26.872 11.445 27.834 O15 VG2 15 VG2 C16 C16 C 0 1 Y N N 28.064 9.498 28.375 28.064 9.498 28.375 C16 VG2 16 VG2 C17 C17 C 0 1 Y N N 27.823 8.231 28.889 27.823 8.231 28.889 C17 VG2 17 VG2 C18 C18 C 0 1 Y N N 28.648 7.165 28.573 28.648 7.165 28.573 C18 VG2 18 VG2 C19 C19 C 0 1 N N N 28.365 5.789 29.117 28.365 5.789 29.117 C19 VG2 19 VG2 C20 C20 C 0 1 Y N N 29.742 7.385 27.747 29.742 7.385 27.747 C20 VG2 20 VG2 O21 O21 O 0 1 N N N 30.553 6.315 27.481 30.553 6.315 27.481 O21 VG2 21 VG2 C22 C22 C 0 1 N N N 31.701 6.129 28.351 31.701 6.129 28.351 C22 VG2 22 VG2 C23 C23 C 0 1 N N N 32.271 4.747 28.102 32.271 4.747 28.102 C23 VG2 23 VG2 N24 N24 N 0 1 N N N 32.925 4.683 26.769 32.925 4.683 26.769 N24 VG2 24 VG2 C28 C28 C 0 1 Y N N 30.017 8.664 27.233 30.017 8.664 27.233 C28 VG2 25 VG2 C29 C29 C 0 1 N N N 31.215 8.903 26.351 31.215 8.903 26.351 C29 VG2 26 VG2 C30 C30 C 0 1 Y N N 29.161 9.707 27.551 29.161 9.707 27.551 C30 VG2 27 VG2 C31 C31 C 0 1 Y N N 24.785 12.178 29.464 24.785 12.178 29.464 C31 VG2 28 VG2 H2C1 1H2C H 0 0 N N N 24.112 15.161 28.015 24.112 15.161 28.015 H2C1 VG2 29 VG2 H2C2 2H2C H 0 0 N N N 24.323 13.487 27.366 24.323 13.488 27.366 H2C2 VG2 30 VG2 H6C1 1H6C H 0 0 N N N 21.536 14.229 30.393 21.536 14.229 30.393 H6C1 VG2 31 VG2 H6C2 2H6C H 0 0 N N N 22.536 15.577 29.723 22.536 15.577 29.723 H6C2 VG2 32 VG2 H3C1 1H3C H 0 0 N N N 23.082 14.967 25.803 23.082 14.967 25.803 H3C1 VG2 33 VG2 H3C2 2H3C H 0 0 N N N 22.096 13.563 26.374 22.096 13.563 26.375 H3C2 VG2 34 VG2 H4C1 1H4C H 0 0 N N N 21.956 16.451 27.342 21.956 16.451 27.342 H4C1 VG2 35 VG2 H4C2 2H4C H 0 0 N N N 20.706 15.529 26.418 20.706 15.529 26.418 H4C2 VG2 36 VG2 H5C1 1H5C H 0 0 N N N 20.245 15.731 28.886 20.245 15.731 28.886 H5C1 VG2 37 VG2 H5C2 2H5C H 0 0 N N N 20.346 14.034 28.268 20.346 14.034 28.267 H5C2 VG2 38 VG2 H8 H8 H 0 1 N N N 23.173 14.318 31.513 23.173 14.318 31.513 H8 VG2 39 VG2 H31 H31 H 0 1 N N N 24.789 11.843 28.437 24.789 11.843 28.437 H31 VG2 40 VG2 H11 H11 H 0 1 N N N 26.431 11.685 32.369 26.431 11.685 32.369 H11 VG2 41 VG2 H13 H13 H 0 1 N N N 26.897 9.956 30.561 26.897 9.956 30.561 H13 VG2 42 VG2 H17 H17 H 0 1 N N N 26.979 8.075 29.545 26.979 8.075 29.545 H17 VG2 43 VG2 H30 H30 H 0 1 N N N 29.350 10.693 27.153 29.350 10.693 27.153 H30 VG2 44 VG2 H191 1H19 H 0 0 N N N 28.296 5.072 28.285 28.296 5.072 28.285 H191 VG2 45 VG2 H192 2H19 H 0 0 N N N 29.178 5.488 29.794 29.178 5.488 29.794 H192 VG2 46 VG2 H193 3H19 H 0 0 N N N 27.414 5.802 29.669 27.414 5.802 29.669 H193 VG2 47 VG2 H221 1H22 H 0 0 N N N 32.463 6.892 28.132 32.463 6.892 28.132 H221 VG2 48 VG2 H222 2H22 H 0 0 N N N 31.397 6.228 29.403 31.397 6.228 29.403 H222 VG2 49 VG2 H231 1H23 H 0 0 N N N 33.015 4.519 28.879 33.015 4.519 28.879 H231 VG2 50 VG2 H232 2H23 H 0 0 N N N 31.451 4.014 28.131 31.451 4.014 28.131 H232 VG2 51 VG2 H241 1H24 H 0 0 N N N 32.226 4.669 26.054 32.226 4.669 26.054 H241 VG2 52 VG2 H242 2H24 H 0 0 N N N 33.510 5.484 26.646 33.510 5.484 26.646 H242 VG2 53 VG2 H291 1H29 H 0 0 N N N 30.892 8.961 25.301 30.892 8.961 25.301 H291 VG2 54 VG2 H292 2H29 H 0 0 N N N 31.699 9.848 26.639 31.699 9.848 26.639 H292 VG2 55 VG2 H293 3H29 H 0 0 N N N 31.928 8.074 26.470 31.928 8.074 26.469 H293 VG2 56 # 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 VG2 N1 C2 SING N N 1 VG2 N1 C6 SING N N 2 VG2 N1 C7 SING N N 3 VG2 C2 C3 SING N N 4 VG2 C3 C4 SING N N 5 VG2 C4 C5 SING N N 6 VG2 C5 C6 SING N N 7 VG2 C7 C8 SING Y N 8 VG2 C7 C31 DOUB Y N 9 VG2 C8 C9 DOUB Y N 10 VG2 C9 CL SING N N 11 VG2 C9 C11 SING Y N 12 VG2 C11 C12 DOUB Y N 13 VG2 C12 N13 SING N N 14 VG2 C12 C31 SING Y N 15 VG2 N13 C14 SING N N 16 VG2 C14 O15 DOUB N N 17 VG2 C14 C16 SING N N 18 VG2 C16 C17 SING Y N 19 VG2 C16 C30 DOUB Y N 20 VG2 C17 C18 DOUB Y N 21 VG2 C18 C19 SING N N 22 VG2 C18 C20 SING Y N 23 VG2 C20 O21 SING N N 24 VG2 C20 C28 DOUB Y N 25 VG2 O21 C22 SING N N 26 VG2 C22 C23 SING N N 27 VG2 C23 N24 SING N N 28 VG2 C28 C29 SING N N 29 VG2 C28 C30 SING Y N 30 VG2 C2 H2C1 SING N N 31 VG2 C2 H2C2 SING N N 32 VG2 C6 H6C1 SING N N 33 VG2 C6 H6C2 SING N N 34 VG2 C3 H3C1 SING N N 35 VG2 C3 H3C2 SING N N 36 VG2 C4 H4C1 SING N N 37 VG2 C4 H4C2 SING N N 38 VG2 C5 H5C1 SING N N 39 VG2 C5 H5C2 SING N N 40 VG2 C8 H8 SING N N 41 VG2 C31 H31 SING N N 42 VG2 C11 H11 SING N N 43 VG2 N13 H13 SING N N 44 VG2 C17 H17 SING N N 45 VG2 C30 H30 SING N N 46 VG2 C19 H191 SING N N 47 VG2 C19 H192 SING N N 48 VG2 C19 H193 SING N N 49 VG2 C22 H221 SING N N 50 VG2 C22 H222 SING N N 51 VG2 C23 H231 SING N N 52 VG2 C23 H232 SING N N 53 VG2 N24 H241 SING N N 54 VG2 N24 H242 SING N N 55 VG2 C29 H291 SING N N 56 VG2 C29 H292 SING N N 57 VG2 C29 H293 SING N N 58 # 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 VG2 SMILES ACDLabs 10.04 "O=C(c1cc(c(OCCN)c(c1)C)C)Nc2cc(cc(Cl)c2)N3CCCCC3" VG2 SMILES_CANONICAL CACTVS 3.341 "Cc1cc(cc(C)c1OCCN)C(=O)Nc2cc(Cl)cc(c2)N3CCCCC3" VG2 SMILES CACTVS 3.341 "Cc1cc(cc(C)c1OCCN)C(=O)Nc2cc(Cl)cc(c2)N3CCCCC3" VG2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc(cc(c1OCCN)C)C(=O)Nc2cc(cc(c2)Cl)N3CCCCC3" VG2 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc(cc(c1OCCN)C)C(=O)Nc2cc(cc(c2)Cl)N3CCCCC3" VG2 InChI InChI 1.03 "InChI=1S/C22H28ClN3O2/c1-15-10-17(11-16(2)21(15)28-9-6-24)22(27)25-19-12-18(23)13-20(14-19)26-7-4-3-5-8-26/h10-14H,3-9,24H2,1-2H3,(H,25,27)" VG2 InChIKey InChI 1.03 JDYIYIRPQKMWMM-UHFFFAOYSA-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 VG2 "SYSTEMATIC NAME" ACDLabs 10.04 "4-(2-aminoethoxy)-N-(3-chloro-5-piperidin-1-ylphenyl)-3,5-dimethylbenzamide" VG2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-(2-aminoethoxy)-N-(3-chloro-5-piperidin-1-yl-phenyl)-3,5-dimethyl-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 VG2 "Create component" 2007-12-05 EBI VG2 "Modify aromatic_flag" 2011-06-04 RCSB VG2 "Modify descriptor" 2011-06-04 RCSB #