data_4P8 # _chem_comp.id 4P8 _chem_comp.name "5-(2-chlorobenzyl)-2-hydroxy-3-nitrobenzaldehyde" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H10 Cl N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-05-01 _chem_comp.pdbx_modified_date 2015-05-08 _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 291.687 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4P8 _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 4ZHZ _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 4P8 OAP O1 O 0 1 N N N -8.010 -34.189 17.140 -3.791 2.799 0.472 OAP 4P8 1 4P8 CAO C1 C 0 1 N N N -7.460 -34.598 16.120 -2.685 2.841 -0.024 CAO 4P8 2 4P8 CAM C2 C 0 1 Y N N -6.255 -34.057 15.695 -1.934 1.600 -0.250 CAM 4P8 3 4P8 CAK C3 C 0 1 Y N N -5.633 -34.519 14.538 -0.655 1.643 -0.817 CAK 4P8 4 4P8 CAN C4 C 0 1 Y N N -5.642 -33.042 16.408 -2.492 0.361 0.106 CAN 4P8 5 4P8 OAQ O2 O 0 1 N N N -6.234 -32.578 17.539 -3.728 0.305 0.661 OAQ 4P8 6 4P8 CAL C5 C 0 1 Y N N -4.440 -32.496 15.997 -1.773 -0.804 -0.112 CAL 4P8 7 4P8 NAR N1 N 1 1 N N N -3.925 -31.530 16.737 -2.355 -2.112 0.262 NAR 4P8 8 4P8 OAT O3 O -1 1 N N N -2.753 -31.000 16.350 -3.465 -2.165 0.760 OAT 4P8 9 4P8 OAS O4 O 0 1 N N N -4.594 -31.123 17.866 -1.723 -3.136 0.071 OAS 4P8 10 4P8 CAJ C6 C 0 1 Y N N -3.821 -32.954 14.846 -0.514 -0.745 -0.677 CAJ 4P8 11 4P8 CAI C7 C 0 1 Y N N -4.418 -33.974 14.112 0.043 0.475 -1.025 CAI 4P8 12 4P8 CAH C8 C 0 1 N N N -3.802 -34.447 12.952 1.420 0.523 -1.635 CAH 4P8 13 4P8 CAB C9 C 0 1 Y N N -2.603 -35.089 13.272 2.450 0.649 -0.542 CAB 4P8 14 4P8 CAA C10 C 0 1 Y N N -2.603 -36.412 13.707 2.919 -0.483 0.100 CAA 4P8 15 4P8 CLG CL1 CL 0 0 N N N -4.088 -37.298 13.863 2.322 -2.049 -0.352 CLG 4P8 16 4P8 CAF C11 C 0 1 Y N N -1.400 -37.036 14.022 3.865 -0.367 1.103 CAF 4P8 17 4P8 CAE C12 C 0 1 Y N N -0.197 -36.347 13.903 4.341 0.880 1.463 CAE 4P8 18 4P8 CAD C13 C 0 1 Y N N -0.192 -35.027 13.468 3.871 2.011 0.821 CAD 4P8 19 4P8 CAC C14 C 0 1 Y N N -1.396 -34.404 13.154 2.931 1.895 -0.186 CAC 4P8 20 4P8 H1 H1 H 0 1 N N N -7.921 -35.389 15.547 -2.254 3.791 -0.304 H1 4P8 21 4P8 H2 H2 H 0 1 N N N -6.095 -35.308 13.963 -0.216 2.592 -1.091 H2 4P8 22 4P8 H3 H3 H 0 1 N N N -5.700 -31.889 17.917 -4.445 0.219 0.017 H3 4P8 23 4P8 H4 H4 H 0 1 N N N -2.885 -32.524 14.522 0.041 -1.656 -0.844 H4 4P8 24 4P8 H5 H5 H 0 1 N N N -3.594 -33.601 12.280 1.600 -0.392 -2.200 H5 4P8 25 4P8 H6 H6 H 0 1 N N N -4.473 -35.159 12.448 1.492 1.382 -2.303 H6 4P8 26 4P8 H7 H7 H 0 1 N N N -1.400 -38.061 14.361 4.231 -1.250 1.605 H7 4P8 27 4P8 H8 H8 H 0 1 N N N 0.733 -36.838 14.149 5.079 0.971 2.246 H8 4P8 28 4P8 H9 H9 H 0 1 N N N 0.740 -34.489 13.374 4.243 2.985 1.102 H9 4P8 29 4P8 H10 H10 H 0 1 N N N -1.395 -33.379 12.815 2.568 2.778 -0.690 H10 4P8 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 4P8 CAH CAB SING N N 1 4P8 CAH CAI SING N N 2 4P8 CAC CAB DOUB Y N 3 4P8 CAC CAD SING Y N 4 4P8 CAB CAA SING Y N 5 4P8 CAD CAE DOUB Y N 6 4P8 CAA CLG SING N N 7 4P8 CAA CAF DOUB Y N 8 4P8 CAE CAF SING Y N 9 4P8 CAI CAK DOUB Y N 10 4P8 CAI CAJ SING Y N 11 4P8 CAK CAM SING Y N 12 4P8 CAJ CAL DOUB Y N 13 4P8 CAM CAO SING N N 14 4P8 CAM CAN DOUB Y N 15 4P8 CAL CAN SING Y N 16 4P8 CAL NAR SING N N 17 4P8 CAO OAP DOUB N N 18 4P8 OAT NAR SING N N 19 4P8 CAN OAQ SING N N 20 4P8 NAR OAS DOUB N N 21 4P8 CAO H1 SING N N 22 4P8 CAK H2 SING N N 23 4P8 OAQ H3 SING N N 24 4P8 CAJ H4 SING N N 25 4P8 CAH H5 SING N N 26 4P8 CAH H6 SING N N 27 4P8 CAF H7 SING N N 28 4P8 CAE H8 SING N N 29 4P8 CAD H9 SING N N 30 4P8 CAC H10 SING N N 31 # 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 4P8 SMILES ACDLabs 12.01 "O=Cc1c(O)c([N+](=O)[O-])cc(c1)Cc2c(Cl)cccc2" 4P8 InChI InChI 1.03 "InChI=1S/C14H10ClNO4/c15-12-4-2-1-3-10(12)5-9-6-11(8-17)14(18)13(7-9)16(19)20/h1-4,6-8,18H,5H2" 4P8 InChIKey InChI 1.03 WWNPAYUIEZTOAI-UHFFFAOYSA-N 4P8 SMILES_CANONICAL CACTVS 3.385 "Oc1c(C=O)cc(Cc2ccccc2Cl)cc1[N+]([O-])=O" 4P8 SMILES CACTVS 3.385 "Oc1c(C=O)cc(Cc2ccccc2Cl)cc1[N+]([O-])=O" 4P8 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)Cc2cc(c(c(c2)[N+](=O)[O-])O)C=O)Cl" 4P8 SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)Cc2cc(c(c(c2)[N+](=O)[O-])O)C=O)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 4P8 "SYSTEMATIC NAME" ACDLabs 12.01 "5-(2-chlorobenzyl)-2-hydroxy-3-nitrobenzaldehyde" 4P8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-[(2-chlorophenyl)methyl]-3-nitro-2-oxidanyl-benzaldehyde" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4P8 "Create component" 2015-05-01 RCSB 4P8 "Initial release" 2015-05-13 RCSB #