data_7HH # _chem_comp.id 7HH _chem_comp.name "N-{3-[(benzenecarbonyl)amino]-4-[(4-chlorophenyl)methoxy]benzene-1-carbonyl}glycine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H19 Cl N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-28 _chem_comp.pdbx_modified_date 2016-11-25 _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 438.860 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7HH _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 5TRK _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 7HH N14 N1 N 0 1 N N N 23.997 0.916 17.398 -5.208 1.098 0.054 N14 7HH 1 7HH C16 C1 C 0 1 N N N 23.658 -0.475 19.443 -7.384 2.170 -0.011 C16 7HH 2 7HH C15 C2 C 0 1 N N N 23.895 -0.422 17.949 -6.652 0.855 0.067 C15 7HH 3 7HH C20 C3 C 0 1 N N N 24.130 7.620 14.800 1.603 2.366 -0.029 C20 7HH 4 7HH C21 C4 C 0 1 Y N N 24.103 8.717 13.787 3.109 2.424 -0.038 C21 7HH 5 7HH C22 C5 C 0 1 Y N N 24.593 8.499 12.511 3.804 2.508 1.154 C22 7HH 6 7HH C23 C6 C 0 1 Y N N 24.304 9.378 11.483 5.185 2.556 1.147 C23 7HH 7 7HH C24 C7 C 0 1 Y N N 23.540 10.492 11.745 5.872 2.520 -0.054 C24 7HH 8 7HH C12 C8 C 0 1 N N N 23.008 1.480 16.683 -4.349 0.060 0.110 C12 7HH 9 7HH C27 C9 C 0 1 Y N N 21.564 5.963 10.393 0.379 -5.254 -0.511 C27 7HH 10 7HH CL1 CL1 CL 0 0 N N N 23.108 11.569 10.444 7.607 2.580 -0.063 CL1 7HH 11 7HH C2 C10 C 0 1 Y N N 23.321 2.754 15.968 -2.894 0.305 0.097 C2 7HH 12 7HH C3 C11 C 0 1 Y N N 22.713 3.008 14.737 -2.003 -0.770 0.150 C3 7HH 13 7HH C4 C12 C 0 1 Y N N 22.867 4.248 14.125 -0.640 -0.535 0.132 C4 7HH 14 7HH C5 C13 C 0 1 Y N N 23.604 5.253 14.781 -0.159 0.773 0.062 C5 7HH 15 7HH C6 C14 C 0 1 Y N N 24.205 4.999 16.005 -1.045 1.839 0.009 C6 7HH 16 7HH C7 C15 C 0 1 Y N N 24.097 3.744 16.569 -2.404 1.611 0.027 C7 7HH 17 7HH N8 N2 N 0 1 N N N 22.380 4.528 12.823 0.257 -1.610 0.185 N8 7HH 18 7HH C9 C16 C 0 1 N N N 21.085 4.504 12.411 -0.127 -2.830 -0.240 C9 7HH 19 7HH C10 C17 C 0 1 Y N N 20.807 4.978 11.018 0.774 -3.989 -0.072 C10 7HH 20 7HH O11 O1 O 0 1 N N N 20.167 4.114 13.123 -1.215 -2.977 -0.762 O11 7HH 21 7HH O13 O2 O 0 1 N N N 21.879 1.001 16.599 -4.774 -1.077 0.172 O13 7HH 22 7HH O17 O3 O 0 1 N N N 24.090 -1.626 19.989 -8.726 2.193 -0.014 O17 7HH 23 7HH O18 O4 O 0 1 N N N 23.141 0.418 20.086 -6.762 3.204 -0.071 O18 7HH 24 7HH O19 O5 O 0 1 N N N 23.686 6.439 14.106 1.179 1.003 0.044 O19 7HH 25 7HH C25 C18 C 0 1 Y N N 23.090 10.757 13.009 5.176 2.436 -1.246 C25 7HH 26 7HH C26 C19 C 0 1 Y N N 23.392 9.878 14.029 3.795 2.388 -1.237 C26 7HH 27 7HH C28 C20 C 0 1 Y N N 21.252 6.373 9.108 1.223 -6.333 -0.346 C28 7HH 28 7HH C29 C21 C 0 1 Y N N 20.183 5.823 8.438 2.458 -6.163 0.254 C29 7HH 29 7HH C30 C22 C 0 1 Y N N 19.409 4.876 9.054 2.856 -4.912 0.691 C30 7HH 30 7HH C31 C23 C 0 1 Y N N 19.718 4.443 10.332 2.024 -3.824 0.527 C31 7HH 31 7HH H36 H1 H 0 1 N N N 24.835 1.439 17.556 -4.869 2.005 0.001 H36 7HH 32 7HH H37 H2 H 0 1 N N N 23.059 -0.935 17.451 -6.924 0.236 -0.789 H37 7HH 33 7HH H38 H3 H 0 1 N N N 24.833 -0.954 17.732 -6.926 0.341 0.988 H38 7HH 34 7HH H41 H4 H 0 1 N N N 25.151 7.478 15.185 1.223 2.911 0.835 H41 7HH 35 7HH H40 H5 H 0 1 N N N 23.452 7.852 15.635 1.216 2.818 -0.942 H40 7HH 36 7HH H42 H6 H 0 1 N N N 25.208 7.633 12.316 3.268 2.536 2.091 H42 7HH 37 7HH H43 H7 H 0 1 N N N 24.674 9.192 10.486 5.728 2.622 2.078 H43 7HH 38 7HH H46 H8 H 0 1 N N N 22.399 6.410 10.912 -0.587 -5.389 -0.975 H46 7HH 39 7HH H32 H9 H 0 1 N N N 22.122 2.241 14.259 -2.377 -1.781 0.205 H32 7HH 40 7HH H33 H10 H 0 1 N N N 24.754 5.778 16.513 -0.669 2.850 -0.045 H33 7HH 41 7HH H34 H11 H 0 1 N N N 24.621 3.526 17.488 -3.092 2.443 -0.018 H34 7HH 42 7HH H35 H12 H 0 1 N N N 23.063 4.769 12.134 1.154 -1.477 0.527 H35 7HH 43 7HH H39 H13 H 0 1 N N N 23.925 -1.615 20.925 -9.150 3.060 -0.065 H39 7HH 44 7HH H44 H14 H 0 1 N N N 22.505 11.643 13.206 5.711 2.408 -2.183 H44 7HH 45 7HH H45 H15 H 0 1 N N N 23.067 10.101 15.035 3.251 2.318 -2.168 H45 7HH 46 7HH H47 H16 H 0 1 N N N 21.853 7.131 8.627 0.919 -7.312 -0.685 H47 7HH 47 7HH H48 H17 H 0 1 N N N 19.955 6.137 7.430 3.114 -7.012 0.385 H48 7HH 48 7HH H49 H18 H 0 1 N N N 18.553 4.465 8.540 3.822 -4.787 1.159 H49 7HH 49 7HH H50 H19 H 0 1 N N N 19.110 3.684 10.802 2.336 -2.848 0.869 H50 7HH 50 # 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 7HH C29 C30 DOUB Y N 1 7HH C29 C28 SING Y N 2 7HH C30 C31 SING Y N 3 7HH C28 C27 DOUB Y N 4 7HH C31 C10 DOUB Y N 5 7HH C27 C10 SING Y N 6 7HH CL1 C24 SING N N 7 7HH C10 C9 SING N N 8 7HH C23 C24 DOUB Y N 9 7HH C23 C22 SING Y N 10 7HH C24 C25 SING Y N 11 7HH C9 N8 SING N N 12 7HH C9 O11 DOUB N N 13 7HH C22 C21 DOUB Y N 14 7HH N8 C4 SING N N 15 7HH C25 C26 DOUB Y N 16 7HH C21 C26 SING Y N 17 7HH C21 C20 SING N N 18 7HH O19 C5 SING N N 19 7HH O19 C20 SING N N 20 7HH C4 C3 DOUB Y N 21 7HH C4 C5 SING Y N 22 7HH C3 C2 SING Y N 23 7HH C5 C6 DOUB Y N 24 7HH C2 C7 DOUB Y N 25 7HH C2 C12 SING N N 26 7HH C6 C7 SING Y N 27 7HH O13 C12 DOUB N N 28 7HH C12 N14 SING N N 29 7HH N14 C15 SING N N 30 7HH C15 C16 SING N N 31 7HH C16 O17 SING N N 32 7HH C16 O18 DOUB N N 33 7HH N14 H36 SING N N 34 7HH C15 H37 SING N N 35 7HH C15 H38 SING N N 36 7HH C20 H41 SING N N 37 7HH C20 H40 SING N N 38 7HH C22 H42 SING N N 39 7HH C23 H43 SING N N 40 7HH C27 H46 SING N N 41 7HH C3 H32 SING N N 42 7HH C6 H33 SING N N 43 7HH C7 H34 SING N N 44 7HH N8 H35 SING N N 45 7HH O17 H39 SING N N 46 7HH C25 H44 SING N N 47 7HH C26 H45 SING N N 48 7HH C28 H47 SING N N 49 7HH C29 H48 SING N N 50 7HH C30 H49 SING N N 51 7HH C31 H50 SING N N 52 # 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 7HH SMILES ACDLabs 12.01 "N(CC(O)=O)C(c1ccc(c(c1)NC(=O)c2ccccc2)OCc3ccc(cc3)Cl)=O" 7HH InChI InChI 1.03 "InChI=1S/C23H19ClN2O5/c24-18-9-6-15(7-10-18)14-31-20-11-8-17(22(29)25-13-21(27)28)12-19(20)26-23(30)16-4-2-1-3-5-16/h1-12H,13-14H2,(H,25,29)(H,26,30)(H,27,28)" 7HH InChIKey InChI 1.03 OZHVJQLMONFGDW-UHFFFAOYSA-N 7HH SMILES_CANONICAL CACTVS 3.385 "OC(=O)CNC(=O)c1ccc(OCc2ccc(Cl)cc2)c(NC(=O)c3ccccc3)c1" 7HH SMILES CACTVS 3.385 "OC(=O)CNC(=O)c1ccc(OCc2ccc(Cl)cc2)c(NC(=O)c3ccccc3)c1" 7HH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C(=O)Nc2cc(ccc2OCc3ccc(cc3)Cl)C(=O)NCC(=O)O" 7HH SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C(=O)Nc2cc(ccc2OCc3ccc(cc3)Cl)C(=O)NCC(=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 7HH "SYSTEMATIC NAME" ACDLabs 12.01 "N-{3-[(benzenecarbonyl)amino]-4-[(4-chlorophenyl)methoxy]benzene-1-carbonyl}glycine" 7HH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[[3-benzamido-4-[(4-chlorophenyl)methoxy]phenyl]carbonylamino]ethanoic 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 7HH "Create component" 2016-10-28 RCSB 7HH "Initial release" 2016-11-30 RCSB #