data_3T4 # _chem_comp.id 3T4 _chem_comp.name "{5-chloro-2-[(4-cyano-3-nitrobenzyl)carbamoyl]phenoxy}acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H12 Cl N3 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-08-03 _chem_comp.pdbx_modified_date 2011-09-30 _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 389.747 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3T4 _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 ? _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 3T4 C1 C1 C 0 1 Y N N -1.799 3.484 12.874 -4.814 0.268 0.411 C1 3T4 1 3T4 CL1 CL1 CL 0 0 N N N -8.640 -3.713 7.684 4.731 -3.924 0.108 CL1 3T4 2 3T4 N2 N2 N 1 1 N N N -1.109 4.598 13.390 -5.624 -0.001 1.620 N2 3T4 3 3T4 O3 O3 O -1 1 N N N -1.486 5.724 13.102 -5.157 0.208 2.725 O3 3T4 4 3T4 O4 O4 O 0 1 N N N -0.099 4.452 14.069 -6.759 -0.431 1.510 O4 3T4 5 3T4 C5 C5 C 0 1 Y N N -2.882 3.717 12.028 -3.529 0.754 0.534 C5 3T4 6 3T4 C6 C6 C 0 1 Y N N -3.589 2.657 11.476 -2.770 1.006 -0.596 C6 3T4 7 3T4 C7 C7 C 0 1 N N N -4.765 2.954 10.567 -1.368 1.538 -0.454 C7 3T4 8 3T4 N8 N8 N 0 1 N N N -5.311 1.776 9.909 -0.427 0.418 -0.368 N8 3T4 9 3T4 C9 C9 C 0 1 N N N -6.328 1.103 10.402 0.893 0.656 -0.237 C9 3T4 10 3T4 C10 C10 C 0 1 Y N N -6.870 -0.088 9.683 1.840 -0.472 -0.151 C10 3T4 11 3T4 C11 C11 C 0 1 Y N N -7.530 -1.037 10.446 1.373 -1.787 -0.206 C11 3T4 12 3T4 C12 C12 C 0 1 Y N N -8.062 -2.152 9.827 2.263 -2.836 -0.126 C12 3T4 13 3T4 C13 C13 C 0 1 Y N N -7.938 -2.293 8.453 3.621 -2.593 0.009 C13 3T4 14 3T4 C15 C15 C 0 1 Y N N -7.299 -1.352 7.677 4.096 -1.296 0.065 C15 3T4 15 3T4 C16 C16 C 0 1 Y N N -6.764 -0.238 8.299 3.215 -0.229 -0.020 C16 3T4 16 3T4 O17 O17 O 0 1 N N N -6.133 0.724 7.589 3.680 1.044 0.030 O17 3T4 17 3T4 C18 C18 C 0 1 N N N -5.704 0.419 6.279 5.093 1.214 0.164 C18 3T4 18 3T4 C19 C19 C 0 1 N N N -4.329 -0.168 6.499 5.421 2.685 0.201 C19 3T4 19 3T4 O20 O20 O 0 1 N N N -3.797 -0.666 5.523 4.536 3.503 0.120 O20 3T4 20 3T4 O21 O21 O 0 1 N N N -3.778 -0.124 7.630 6.696 3.085 0.324 O21 3T4 21 3T4 O22 O22 O 0 1 N N N -6.830 1.428 11.474 1.304 1.799 -0.188 O22 3T4 22 3T4 C23 C23 C 0 1 Y N N -3.204 1.360 11.777 -3.293 0.771 -1.855 C23 3T4 23 3T4 C24 C24 C 0 1 Y N N -2.125 1.117 12.614 -4.577 0.283 -1.992 C24 3T4 24 3T4 C25 C25 C 0 1 Y N N -1.414 2.181 13.153 -5.346 0.023 -0.857 C25 3T4 25 3T4 C26 C26 C 0 1 N N N -0.426 1.912 13.938 -6.677 -0.488 -0.992 C26 3T4 26 3T4 N27 N27 N 0 1 N N N 0.464 1.671 14.646 -7.733 -0.893 -1.099 N27 3T4 27 3T4 H5 H5 H 0 1 N N N -3.174 4.731 11.800 -3.115 0.940 1.514 H5 3T4 28 3T4 H7 H7 H 0 1 N N N -5.562 3.404 11.177 -1.123 2.153 -1.319 H7 3T4 29 3T4 H7A H7A H 0 1 N N N -4.426 3.653 9.788 -1.298 2.141 0.452 H7A 3T4 30 3T4 HN8 HN8 H 0 1 N N N -4.898 1.467 9.052 -0.754 -0.494 -0.407 HN8 3T4 31 3T4 H11 H11 H 0 1 N N N -7.628 -0.907 11.514 0.316 -1.982 -0.311 H11 3T4 32 3T4 H12 H12 H 0 1 N N N -8.570 -2.907 10.408 1.900 -3.853 -0.169 H12 3T4 33 3T4 H15 H15 H 0 1 N N N -7.217 -1.481 6.608 5.155 -1.113 0.171 H15 3T4 34 3T4 H18 H18 H 0 1 N N N -6.378 -0.298 5.787 5.429 0.744 1.088 H18 3T4 35 3T4 H18A H18A H 0 0 N N N -5.666 1.317 5.645 5.597 0.751 -0.684 H18A 3T4 36 3T4 H23 H23 H 0 1 N N N -3.750 0.529 11.355 -2.695 0.969 -2.732 H23 3T4 37 3T4 H24 H24 H 0 1 N N N -1.838 0.102 12.846 -4.984 0.101 -2.976 H24 3T4 38 3T4 H121 H121 H 0 0 N N N -2.920 -0.529 7.581 6.857 4.039 0.343 H121 3T4 39 # 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 3T4 C1 N2 SING N N 1 3T4 C1 C5 DOUB Y N 2 3T4 C1 C25 SING Y N 3 3T4 CL1 C13 SING N N 4 3T4 N2 O3 SING N N 5 3T4 N2 O4 DOUB N N 6 3T4 C5 C6 SING Y N 7 3T4 C5 H5 SING N N 8 3T4 C6 C7 SING N N 9 3T4 C6 C23 DOUB Y N 10 3T4 C7 N8 SING N N 11 3T4 C7 H7 SING N N 12 3T4 C7 H7A SING N N 13 3T4 N8 C9 SING N N 14 3T4 N8 HN8 SING N N 15 3T4 C9 C10 SING N N 16 3T4 C9 O22 DOUB N N 17 3T4 C10 C11 DOUB Y N 18 3T4 C10 C16 SING Y N 19 3T4 C11 C12 SING Y N 20 3T4 C11 H11 SING N N 21 3T4 C12 C13 DOUB Y N 22 3T4 C12 H12 SING N N 23 3T4 C13 C15 SING Y N 24 3T4 C15 C16 DOUB Y N 25 3T4 C15 H15 SING N N 26 3T4 C16 O17 SING N N 27 3T4 O17 C18 SING N N 28 3T4 C18 C19 SING N N 29 3T4 C18 H18 SING N N 30 3T4 C18 H18A SING N N 31 3T4 C19 O20 DOUB N N 32 3T4 C19 O21 SING N N 33 3T4 C23 C24 SING Y N 34 3T4 C23 H23 SING N N 35 3T4 C24 C25 DOUB Y N 36 3T4 C24 H24 SING N N 37 3T4 C25 C26 SING N N 38 3T4 C26 N27 TRIP N N 39 3T4 O21 H121 SING N N 40 # 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 3T4 SMILES ACDLabs 12.01 "O=C(c1c(OCC(=O)O)cc(Cl)cc1)NCc2ccc(C#N)c([N+]([O-])=O)c2" 3T4 InChI InChI 1.03 "InChI=1S/C17H12ClN3O6/c18-12-3-4-13(15(6-12)27-9-16(22)23)17(24)20-8-10-1-2-11(7-19)14(5-10)21(25)26/h1-6H,8-9H2,(H,20,24)(H,22,23)" 3T4 InChIKey InChI 1.03 VTRDVRBVJGKWET-UHFFFAOYSA-N 3T4 SMILES_CANONICAL CACTVS 3.370 "OC(=O)COc1cc(Cl)ccc1C(=O)NCc2ccc(C#N)c(c2)[N+]([O-])=O" 3T4 SMILES CACTVS 3.370 "OC(=O)COc1cc(Cl)ccc1C(=O)NCc2ccc(C#N)c(c2)[N+]([O-])=O" 3T4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1cc(c(cc1CNC(=O)c2ccc(cc2OCC(=O)O)Cl)[N+](=O)[O-])C#N" 3T4 SMILES "OpenEye OEToolkits" 1.7.2 "c1cc(c(cc1CNC(=O)c2ccc(cc2OCC(=O)O)Cl)[N+](=O)[O-])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 3T4 "SYSTEMATIC NAME" ACDLabs 12.01 "{5-chloro-2-[(4-cyano-3-nitrobenzyl)carbamoyl]phenoxy}acetic acid" 3T4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "2-[5-chloranyl-2-[(4-cyano-3-nitro-phenyl)methylcarbamoyl]phenoxy]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 3T4 "Create component" 2011-08-03 RCSB 3T4 "Other modification" 2011-08-05 RCSB #