data_SVG # _chem_comp.id SVG _chem_comp.name "(~{E})-1-(4-chlorophenyl)-~{N}-(pyridin-3-ylmethyl)ethanimine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H13 Cl N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-11 _chem_comp.pdbx_modified_date 2020-07-17 _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 244.719 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SVG _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 5RA4 _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 SVG N1 N1 N 0 1 Y N N 42.645 131.517 11.459 -4.377 0.545 1.596 N1 SVG 1 SVG C4 C1 C 0 1 Y N N 36.774 131.101 16.489 2.239 -1.367 0.534 C4 SVG 2 SVG C5 C2 C 0 1 Y N N 35.581 130.456 16.291 3.494 -0.810 0.663 C5 SVG 3 SVG C6 C3 C 0 1 N N N 39.041 131.786 15.697 -0.094 -1.285 -0.329 C6 SVG 4 SVG C7 C4 C 0 1 N N N 39.511 131.990 16.941 -0.401 -2.621 0.297 C7 SVG 5 SVG C8 C5 C 0 1 N N N 41.086 132.788 14.632 -2.378 -1.181 -1.029 C8 SVG 6 SVG C10 C6 C 0 1 Y N N 41.974 134.017 12.604 -3.925 0.796 -1.088 C10 SVG 7 SVG C13 C7 C 0 1 Y N N 42.096 131.604 12.699 -3.562 -0.303 1.000 C13 SVG 8 SVG N N2 N 0 1 N N N 39.738 132.236 14.562 -1.011 -0.656 -0.990 N SVG 9 SVG C C8 C 0 1 Y N N 35.369 129.831 15.078 3.774 0.415 0.081 C SVG 10 SVG C1 C9 C 0 1 Y N N 36.279 129.798 14.060 2.796 1.090 -0.631 C1 SVG 11 SVG C11 C10 C 0 1 Y N N 42.537 133.957 11.321 -4.776 1.669 -0.427 C11 SVG 12 SVG C12 C11 C 0 1 Y N N 42.851 132.691 10.782 -4.980 1.512 0.931 C12 SVG 13 SVG C2 C12 C 0 1 Y N N 37.497 130.441 14.249 1.537 0.543 -0.767 C2 SVG 14 SVG C3 C13 C 0 1 Y N N 37.754 131.103 15.469 1.251 -0.695 -0.188 C3 SVG 15 SVG C9 C14 C 0 1 Y N N 41.739 132.826 13.300 -3.310 -0.207 -0.356 C9 SVG 16 SVG CL CL1 CL 0 0 N N N 33.865 129.100 14.827 5.356 1.110 0.247 CL SVG 17 SVG H1 H1 H 0 1 N N N 36.966 131.607 17.423 2.022 -2.323 0.987 H1 SVG 18 SVG H2 H2 H 0 1 N N N 34.826 130.437 17.063 4.260 -1.331 1.217 H2 SVG 19 SVG H3 H3 H 0 1 N N N 38.812 131.559 17.673 -0.784 -3.300 -0.465 H3 SVG 20 SVG H4 H4 H 0 1 N N N 40.494 131.508 17.045 0.510 -3.037 0.729 H4 SVG 21 SVG H5 H5 H 0 1 N N N 39.611 133.070 17.122 -1.148 -2.493 1.079 H5 SVG 22 SVG H6 H6 H 0 1 N N N 41.691 132.164 15.307 -2.684 -1.320 -2.066 H6 SVG 23 SVG H7 H7 H 0 1 N N N 41.031 133.812 15.030 -2.414 -2.138 -0.508 H7 SVG 24 SVG H8 H8 H 0 1 N N N 41.725 134.969 13.049 -3.747 0.895 -2.149 H8 SVG 25 SVG H9 H9 H 0 1 N N N 41.925 130.691 13.250 -3.087 -1.082 1.577 H9 SVG 26 SVG H10 H10 H 0 1 N N N 36.059 129.287 13.134 3.019 2.047 -1.079 H10 SVG 27 SVG H11 H11 H 0 1 N N N 42.726 134.859 10.758 -5.272 2.463 -0.966 H11 SVG 28 SVG H12 H12 H 0 1 N N N 43.274 132.645 9.789 -5.640 2.188 1.453 H12 SVG 29 SVG H13 H13 H 0 1 N N N 38.242 130.434 13.467 0.776 1.070 -1.322 H13 SVG 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 SVG C12 C11 DOUB Y N 1 SVG C12 N1 SING Y N 2 SVG C11 C10 SING Y N 3 SVG N1 C13 DOUB Y N 4 SVG C10 C9 DOUB Y N 5 SVG C13 C9 SING Y N 6 SVG C9 C8 SING N N 7 SVG C1 C2 DOUB Y N 8 SVG C1 C SING Y N 9 SVG C2 C3 SING Y N 10 SVG N C8 SING N N 11 SVG N C6 DOUB N N 12 SVG CL C SING N N 13 SVG C C5 DOUB Y N 14 SVG C3 C6 SING N N 15 SVG C3 C4 DOUB Y N 16 SVG C6 C7 SING N N 17 SVG C5 C4 SING Y N 18 SVG C4 H1 SING N N 19 SVG C5 H2 SING N N 20 SVG C7 H3 SING N N 21 SVG C7 H4 SING N N 22 SVG C7 H5 SING N N 23 SVG C8 H6 SING N N 24 SVG C8 H7 SING N N 25 SVG C10 H8 SING N N 26 SVG C13 H9 SING N N 27 SVG C1 H10 SING N N 28 SVG C11 H11 SING N N 29 SVG C12 H12 SING N N 30 SVG C2 H13 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 SVG InChI InChI 1.03 "InChI=1S/C14H13ClN2/c1-11(13-4-6-14(15)7-5-13)17-10-12-3-2-8-16-9-12/h2-9H,10H2,1H3/b17-11+" SVG InChIKey InChI 1.03 ZIGCQVKVNGOYBI-GZTJUZNOSA-N SVG SMILES_CANONICAL CACTVS 3.385 "CC(=NCc1cccnc1)c2ccc(Cl)cc2" SVG SMILES CACTVS 3.385 "CC(=NCc1cccnc1)c2ccc(Cl)cc2" SVG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C/C(=N\Cc1cccnc1)/c2ccc(cc2)Cl" SVG SMILES "OpenEye OEToolkits" 2.0.6 "CC(=NCc1cccnc1)c2ccc(cc2)Cl" # _pdbx_chem_comp_identifier.comp_id SVG _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(~{E})-1-(4-chlorophenyl)-~{N}-(pyridin-3-ylmethyl)ethanimine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SVG "Create component" 2020-03-11 RCSB SVG "Initial release" 2020-07-22 RCSB ##