data_6E7 # _chem_comp.id 6E7 _chem_comp.name ;4'-[(2-phenylethyl)carbamoyl][2,2'-bipyridine]-4-carboxylic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H17 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-21 _chem_comp.pdbx_modified_date 2016-07-22 _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 347.367 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6E7 _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 5IVC _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 6E7 C10 C1 C 0 1 Y N N -23.837 20.169 2.561 2.259 -0.437 0.002 C10 6E7 1 6E7 C13 C2 C 0 1 Y N N -24.002 21.707 0.293 -0.040 -1.913 0.005 C13 6E7 2 6E7 C20 C3 C 0 1 N N N -25.993 25.937 3.661 -5.004 -0.993 0.002 C20 6E7 3 6E7 C21 C4 C 0 1 Y N N -26.367 25.008 4.817 -6.350 -0.315 0.001 C21 6E7 4 6E7 C22 C5 C 0 1 Y N N -27.613 25.073 5.403 -6.966 0.002 1.197 C22 6E7 5 6E7 C24 C6 C 0 1 Y N N -27.143 23.257 6.933 -8.820 0.927 -0.002 C24 6E7 6 6E7 C26 C7 C 0 1 Y N N -25.504 24.016 5.319 -6.968 -0.007 -1.197 C26 6E7 7 6E7 O01 O1 O 0 1 N N N -24.173 20.343 7.868 7.315 -1.455 0.004 O01 6E7 8 6E7 C02 C8 C 0 1 N N N -23.509 19.316 7.575 7.245 -0.243 0.001 C02 6E7 9 6E7 O03 O2 O 0 1 N N N -22.857 18.644 8.392 8.371 0.497 -0.000 O03 6E7 10 6E7 C04 C9 C 0 1 Y N N -23.527 18.855 6.125 5.923 0.422 0.001 C04 6E7 11 6E7 C05 C10 C 0 1 Y N N -23.368 17.505 5.834 5.820 1.818 -0.002 C05 6E7 12 6E7 C06 C11 C 0 1 Y N N -23.389 17.119 4.509 4.568 2.402 -0.003 C06 6E7 13 6E7 N07 N1 N 0 1 Y N N -23.542 17.959 3.468 3.476 1.667 -0.002 N07 6E7 14 6E7 C08 C12 C 0 1 Y N N -23.708 19.279 3.756 3.522 0.342 0.000 C08 6E7 15 6E7 C09 C13 C 0 1 Y N N -23.690 19.775 5.066 4.744 -0.326 -0.004 C09 6E7 16 6E7 C11 C14 C 0 1 Y N N -24.228 21.495 2.655 1.037 0.231 0.001 C11 6E7 17 6E7 C12 C15 C 0 1 Y N N -24.324 22.296 1.506 -0.141 -0.517 0.002 C12 6E7 18 6E7 C14 C16 C 0 1 Y N N -23.618 20.377 0.283 1.213 -2.497 -0.005 C14 6E7 19 6E7 N15 N2 N 0 1 Y N N -23.512 19.618 1.388 2.305 -1.762 -0.001 N15 6E7 20 6E7 C16 C17 C 0 1 N N N -24.728 23.719 1.574 -1.465 0.148 0.001 C16 6E7 21 6E7 O17 O3 O 0 1 N N N -24.032 24.596 1.064 -1.535 1.362 -0.001 O17 6E7 22 6E7 N18 N3 N 0 1 N N N -25.851 24.006 2.177 -2.592 -0.591 0.002 N18 6E7 23 6E7 C19 C18 C 0 1 N N N -26.313 25.377 2.314 -3.900 0.067 0.001 C19 6E7 24 6E7 C23 C19 C 0 1 Y N N -28.008 24.229 6.442 -8.200 0.623 1.196 C23 6E7 25 6E7 C25 C20 C 0 1 Y N N -25.877 23.152 6.358 -8.203 0.614 -1.198 C25 6E7 26 6E7 H1 H1 H 0 1 N N N -24.050 22.274 -0.625 -0.929 -2.526 0.006 H1 6E7 27 6E7 H2 H2 H 0 1 N N N -24.911 26.132 3.708 -4.911 -1.613 0.893 H2 6E7 28 6E7 H3 H3 H 0 1 N N N -26.542 26.882 3.784 -4.910 -1.617 -0.887 H3 6E7 29 6E7 H4 H4 H 0 1 N N N -28.315 25.810 5.042 -6.482 -0.235 2.133 H4 6E7 30 6E7 H5 H5 H 0 1 N N N -27.443 22.602 7.737 -9.785 1.412 -0.003 H5 6E7 31 6E7 H6 H6 H 0 1 N N N -24.519 23.917 4.888 -6.485 -0.251 -2.132 H6 6E7 32 6E7 H7 H7 H 0 1 N N N -22.942 19.027 9.257 9.211 0.018 0.001 H7 6E7 33 6E7 H8 H8 H 0 1 N N N -23.232 16.779 6.622 6.709 2.431 -0.002 H8 6E7 34 6E7 H9 H9 H 0 1 N N N -23.274 16.067 4.292 4.483 3.479 -0.005 H9 6E7 35 6E7 H10 H10 H 0 1 N N N -23.798 20.832 5.261 4.779 -1.406 -0.006 H10 6E7 36 6E7 H11 H11 H 0 1 N N N -24.461 21.916 3.622 1.002 1.311 -0.001 H11 6E7 37 6E7 H12 H12 H 0 1 N N N -23.390 19.922 -0.669 1.297 -3.574 -0.004 H12 6E7 38 6E7 H13 H13 H 0 1 N N N -26.406 23.264 2.553 -2.536 -1.560 0.004 H13 6E7 39 6E7 H14 H14 H 0 1 N N N -25.826 25.996 1.546 -3.994 0.688 -0.890 H14 6E7 40 6E7 H15 H15 H 0 1 N N N -27.403 25.402 2.168 -3.994 0.691 0.890 H15 6E7 41 6E7 H16 H16 H 0 1 N N N -28.995 24.332 6.869 -8.681 0.871 2.131 H16 6E7 42 6E7 H17 H17 H 0 1 N N N -25.183 22.404 6.713 -8.684 0.856 -2.134 H17 6E7 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 6E7 C14 C13 DOUB Y N 1 6E7 C14 N15 SING Y N 2 6E7 C13 C12 SING Y N 3 6E7 O17 C16 DOUB N N 4 6E7 N15 C10 DOUB Y N 5 6E7 C12 C16 SING N N 6 6E7 C12 C11 DOUB Y N 7 6E7 C16 N18 SING N N 8 6E7 N18 C19 SING N N 9 6E7 C19 C20 SING N N 10 6E7 C10 C11 SING Y N 11 6E7 C10 C08 SING N N 12 6E7 N07 C08 DOUB Y N 13 6E7 N07 C06 SING Y N 14 6E7 C20 C21 SING N N 15 6E7 C08 C09 SING Y N 16 6E7 C06 C05 DOUB Y N 17 6E7 C21 C26 DOUB Y N 18 6E7 C21 C22 SING Y N 19 6E7 C09 C04 DOUB Y N 20 6E7 C26 C25 SING Y N 21 6E7 C22 C23 DOUB Y N 22 6E7 C05 C04 SING Y N 23 6E7 C04 C02 SING N N 24 6E7 C25 C24 DOUB Y N 25 6E7 C23 C24 SING Y N 26 6E7 C02 O01 DOUB N N 27 6E7 C02 O03 SING N N 28 6E7 C13 H1 SING N N 29 6E7 C20 H2 SING N N 30 6E7 C20 H3 SING N N 31 6E7 C22 H4 SING N N 32 6E7 C24 H5 SING N N 33 6E7 C26 H6 SING N N 34 6E7 O03 H7 SING N N 35 6E7 C05 H8 SING N N 36 6E7 C06 H9 SING N N 37 6E7 C09 H10 SING N N 38 6E7 C11 H11 SING N N 39 6E7 C14 H12 SING N N 40 6E7 N18 H13 SING N N 41 6E7 C19 H14 SING N N 42 6E7 C19 H15 SING N N 43 6E7 C23 H16 SING N N 44 6E7 C25 H17 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 6E7 SMILES ACDLabs 12.01 "c1(cc(ccn1)C(NCCc2ccccc2)=O)c3nccc(C(=O)O)c3" 6E7 InChI InChI 1.03 "InChI=1S/C20H17N3O3/c24-19(23-9-6-14-4-2-1-3-5-14)15-7-10-21-17(12-15)18-13-16(20(25)26)8-11-22-18/h1-5,7-8,10-13H,6,9H2,(H,23,24)(H,25,26)" 6E7 InChIKey InChI 1.03 DSGOLESVOJUGOK-UHFFFAOYSA-N 6E7 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccnc(c1)c2cc(ccn2)C(=O)NCCc3ccccc3" 6E7 SMILES CACTVS 3.385 "OC(=O)c1ccnc(c1)c2cc(ccn2)C(=O)NCCc3ccccc3" 6E7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)CCNC(=O)c2ccnc(c2)c3cc(ccn3)C(=O)O" 6E7 SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)CCNC(=O)c2ccnc(c2)c3cc(ccn3)C(=O)O" # 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 6E7 "SYSTEMATIC NAME" ACDLabs 12.01 ;4'-[(2-phenylethyl)carbamoyl][2,2'-bipyridine]-4-carboxylic acid ; 6E7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-[4-(2-phenylethylcarbamoyl)pyridin-2-yl]pyridine-4-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6E7 "Create component" 2016-03-21 RCSB 6E7 "Initial release" 2016-07-27 RCSB #