data_5JW # _chem_comp.id 5JW _chem_comp.name "{[(2,7-dichloro-9H-fluoren-9-ylidene)amino]oxy}acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H9 Cl2 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-06 _chem_comp.pdbx_modified_date 2016-03-18 _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 322.143 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5JW _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 5E4A _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 5JW CL1 CL1 CL 0 0 N N N -3.828 3.502 -4.740 -3.743 2.968 0.007 CLA5 5JW 1 5JW C16 C1 C 0 1 Y N N -2.556 2.326 -4.344 -2.064 2.526 0.003 C16 5JW 2 5JW C15 C2 C 0 1 Y N N -1.964 1.673 -5.438 -1.703 1.191 0.003 C15 5JW 3 5JW C17 C3 C 0 1 Y N N -2.101 2.140 -3.010 -1.092 3.513 -0.004 C17 5JW 4 5JW C18 C4 C 0 1 Y N N -1.056 1.250 -2.753 0.247 3.176 -0.007 C18 5JW 5 5JW C12 C5 C 0 1 Y N N -0.481 0.579 -3.817 0.628 1.837 -0.002 C12 5JW 6 5JW C02 C6 C 0 1 Y N N 0.558 -0.357 -3.826 1.961 1.189 -0.002 C02 5JW 7 5JW C01 C7 C 0 1 Y N N 1.299 -0.876 -2.755 3.249 1.716 -0.009 C01 5JW 8 5JW C06 C8 C 0 1 Y N N 2.316 -1.782 -3.032 4.342 0.871 -0.007 C06 5JW 9 5JW C13 C9 C 0 1 Y N N -0.932 0.792 -5.131 -0.359 0.837 0.001 C13 5JW 10 5JW C14 C10 C 0 1 N N N -0.145 -0.032 -5.930 0.327 -0.477 -0.000 C14 5JW 11 5JW C03 C11 C 0 1 Y N N 0.791 -0.770 -5.145 1.784 -0.205 0.006 C03 5JW 12 5JW C04 C12 C 0 1 Y N N 1.799 -1.683 -5.440 2.893 -1.043 0.008 C04 5JW 13 5JW C05 C13 C 0 1 Y N N 2.569 -2.220 -4.365 4.167 -0.503 0.000 C05 5JW 14 5JW CL2 CL2 CL 0 0 N N N 3.860 -3.453 -4.671 5.550 -1.551 0.002 CLA4 5JW 15 5JW N14 N1 N 0 1 N N N -0.329 -0.080 -7.273 -0.242 -1.647 0.005 N14 5JW 16 5JW O29 O1 O 0 1 N N N 0.354 -0.845 -7.980 -1.654 -1.748 -0.002 O29 5JW 17 5JW CB5 C14 C 0 1 N N N -0.301 -2.048 -8.452 -2.141 -3.091 0.004 CB5 5JW 18 5JW CA1 C15 C 0 1 N N N 0.176 -2.168 -9.885 -3.648 -3.079 -0.004 CA1 5JW 19 5JW OA2 O2 O 0 1 N N N 0.607 -3.242 -10.386 -4.329 -4.236 0.001 OA2 5JW 20 5JW OA3 O3 O 0 1 N N N 0.008 -1.092 -10.530 -4.244 -2.028 -0.014 OA3 5JW 21 5JW H1 H1 H 0 1 N N N -2.290 1.844 -6.453 -2.464 0.425 0.005 H1 5JW 22 5JW H2 H2 H 0 1 N N N -2.561 2.685 -2.199 -1.384 4.553 -0.009 H2 5JW 23 5JW H3 H3 H 0 1 N N N -0.704 1.089 -1.745 0.999 3.951 -0.014 H3 5JW 24 5JW H4 H4 H 0 1 N N N 1.085 -0.579 -1.739 3.395 2.786 -0.015 H4 5JW 25 5JW H5 H5 H 0 1 N N N 2.925 -2.160 -2.224 5.340 1.284 -0.013 H5 5JW 26 5JW H6 H6 H 0 1 N N N 1.994 -1.979 -6.460 2.760 -2.115 0.005 H6 5JW 27 5JW H7 H7 H 0 1 N N N -1.395 -1.943 -8.409 -1.778 -3.614 -0.880 H7 5JW 28 5JW H8 H8 H 0 1 N N N 0.007 -2.922 -7.860 -1.787 -3.602 0.900 H8 5JW 29 5JW H9 H9 H 0 1 N N N 0.782 -3.113 -11.311 -5.294 -4.178 -0.005 H9 5JW 30 # 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 5JW OA3 CA1 DOUB N N 1 5JW OA2 CA1 SING N N 2 5JW CA1 CB5 SING N N 3 5JW CB5 O29 SING N N 4 5JW O29 N14 SING N N 5 5JW N14 C14 DOUB N N 6 5JW C14 C03 SING N N 7 5JW C14 C13 SING N N 8 5JW C04 C03 DOUB Y N 9 5JW C04 C05 SING Y N 10 5JW C15 C13 DOUB Y N 11 5JW C15 C16 SING Y N 12 5JW C03 C02 SING Y N 13 5JW C13 C12 SING Y N 14 5JW CL1 C16 SING N N 15 5JW CL2 C05 SING N N 16 5JW C05 C06 DOUB Y N 17 5JW C16 C17 DOUB Y N 18 5JW C02 C12 SING N N 19 5JW C02 C01 DOUB Y N 20 5JW C12 C18 DOUB Y N 21 5JW C06 C01 SING Y N 22 5JW C17 C18 SING Y N 23 5JW C15 H1 SING N N 24 5JW C17 H2 SING N N 25 5JW C18 H3 SING N N 26 5JW C01 H4 SING N N 27 5JW C06 H5 SING N N 28 5JW C04 H6 SING N N 29 5JW CB5 H7 SING N N 30 5JW CB5 H8 SING N N 31 5JW OA2 H9 SING N N 32 # 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 5JW SMILES ACDLabs 12.01 "Clc2ccc3c1ccc(cc1C(\c3c2)=N/OCC(O)=O)Cl" 5JW InChI InChI 1.03 "InChI=1S/C15H9Cl2NO3/c16-8-1-3-10-11-4-2-9(17)6-13(11)15(12(10)5-8)18-21-7-14(19)20/h1-6H,7H2,(H,19,20)" 5JW InChIKey InChI 1.03 BZMUZKQLRPSKDP-UHFFFAOYSA-N 5JW SMILES_CANONICAL CACTVS 3.385 "OC(=O)CON=C1c2cc(Cl)ccc2c3ccc(Cl)cc13" 5JW SMILES CACTVS 3.385 "OC(=O)CON=C1c2cc(Cl)ccc2c3ccc(Cl)cc13" 5JW SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc-2c(cc1Cl)C(=NOCC(=O)O)c3c2ccc(c3)Cl" 5JW SMILES "OpenEye OEToolkits" 1.9.2 "c1cc-2c(cc1Cl)C(=NOCC(=O)O)c3c2ccc(c3)Cl" # 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 5JW "SYSTEMATIC NAME" ACDLabs 12.01 "{[(2,7-dichloro-9H-fluoren-9-ylidene)amino]oxy}acetic acid" 5JW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[[2,7-bis(chloranyl)fluoren-9-ylidene]amino]oxyethanoic 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 5JW "Create component" 2015-10-06 EBI 5JW "Initial release" 2016-03-23 RCSB #