data_4AV # _chem_comp.id 4AV _chem_comp.name "1-(2-chloro-5-nitrophenyl)-N-methylmethanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H9 Cl N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-21 _chem_comp.pdbx_modified_date 2016-02-26 _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 200.622 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4AV _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 4YD5 _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 4AV C4 C1 C 0 1 Y N N -1.092 2.344 10.428 -1.776 0.066 0.009 C4 4AV 1 4AV C5 C2 C 0 1 Y N N -2.221 2.923 10.957 -1.550 1.406 -0.246 C5 4AV 2 4AV C6 C3 C 0 1 Y N N -2.419 4.275 10.757 -0.263 1.908 -0.216 C6 4AV 3 4AV N1 N1 N 1 1 N N N -0.890 0.906 10.595 -3.155 -0.471 -0.024 N1 4AV 4 4AV C7 C4 C 0 1 Y N N -1.507 5.001 10.022 0.800 1.070 0.071 C7 4AV 5 4AV O1 O1 O 0 1 N N N -1.770 0.260 11.140 -4.090 0.267 -0.276 O1 4AV 6 4AV O O2 O -1 1 N N N 0.130 0.411 10.144 -3.354 -1.651 0.201 O 4AV 7 4AV C3 C5 C 0 1 Y N N -0.150 3.065 9.727 -0.714 -0.773 0.290 C3 4AV 8 4AV CL CL1 CL 0 0 N N N -1.847 6.675 9.714 2.417 1.700 0.109 CL 4AV 9 4AV C2 C6 C 0 1 Y N N -0.359 4.421 9.486 0.573 -0.271 0.326 C2 4AV 10 4AV C1 C7 C 0 1 N N N 0.593 5.173 8.600 1.731 -1.186 0.632 C1 4AV 11 4AV N N2 N 0 1 N N N 2.031 5.178 9.171 2.472 -1.468 -0.604 N 4AV 12 4AV C C8 C 0 1 N N N 2.136 5.900 10.462 3.611 -2.359 -0.344 C 4AV 13 4AV H1 H1 H 0 1 N N N -2.935 2.335 11.515 -2.380 2.060 -0.470 H1 4AV 14 4AV H2 H2 H 0 1 N N N -3.287 4.762 11.176 -0.086 2.955 -0.416 H2 4AV 15 4AV H3 H3 H 0 1 N N N 0.746 2.581 9.366 -0.891 -1.821 0.485 H3 4AV 16 4AV H4 H4 H 0 1 N N N 0.245 6.212 8.505 2.393 -0.705 1.352 H4 4AV 17 4AV H5 H5 H 0 1 N N N 0.606 4.698 7.608 1.355 -2.119 1.051 H5 4AV 18 4AV H6 H6 H 0 1 N N N 2.323 4.232 9.310 1.864 -1.855 -1.310 H6 4AV 19 4AV H8 H8 H 0 1 N N N 3.177 5.869 10.816 4.286 -1.886 0.369 H8 4AV 20 4AV H9 H9 H 0 1 N N N 1.827 6.946 10.323 3.248 -3.300 0.068 H9 4AV 21 4AV H10 H10 H 0 1 N N N 1.482 5.420 11.205 4.142 -2.551 -1.276 H10 4AV 22 # 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 4AV C1 N SING N N 1 4AV C1 C2 SING N N 2 4AV N C SING N N 3 4AV C2 C3 DOUB Y N 4 4AV C2 C7 SING Y N 5 4AV CL C7 SING N N 6 4AV C3 C4 SING Y N 7 4AV C7 C6 DOUB Y N 8 4AV O N1 SING N N 9 4AV C4 N1 SING N N 10 4AV C4 C5 DOUB Y N 11 4AV N1 O1 DOUB N N 12 4AV C6 C5 SING Y N 13 4AV C5 H1 SING N N 14 4AV C6 H2 SING N N 15 4AV C3 H3 SING N N 16 4AV C1 H4 SING N N 17 4AV C1 H5 SING N N 18 4AV N H6 SING N N 19 4AV C H8 SING N N 20 4AV C H9 SING N N 21 4AV C H10 SING N N 22 # 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 4AV SMILES ACDLabs 12.01 "Clc1ccc(cc1CNC)[N+]([O-])=O" 4AV InChI InChI 1.03 "InChI=1S/C8H9ClN2O2/c1-10-5-6-4-7(11(12)13)2-3-8(6)9/h2-4,10H,5H2,1H3" 4AV InChIKey InChI 1.03 YRTNCUPHKWUHMQ-UHFFFAOYSA-N 4AV SMILES_CANONICAL CACTVS 3.385 "CNCc1cc(ccc1Cl)[N+]([O-])=O" 4AV SMILES CACTVS 3.385 "CNCc1cc(ccc1Cl)[N+]([O-])=O" 4AV SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CNCc1cc(ccc1Cl)[N+](=O)[O-]" 4AV SMILES "OpenEye OEToolkits" 1.9.2 "CNCc1cc(ccc1Cl)[N+](=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 4AV "SYSTEMATIC NAME" ACDLabs 12.01 "1-(2-chloro-5-nitrophenyl)-N-methylmethanamine" 4AV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-(2-chloranyl-5-nitro-phenyl)-N-methyl-methanamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4AV "Create component" 2015-02-21 EBI 4AV "Initial release" 2016-03-02 RCSB #