data_QI1 # _chem_comp.id QI1 _chem_comp.name "4-[bis(4-chlorobenzyl)amino]-N-hydroxybutanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H20 Cl2 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-02-03 _chem_comp.pdbx_modified_date 2011-06-04 _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 367.270 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QI1 _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 3QIY _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 QI1 O1 O1 O 0 1 N N N 1.297 -1.803 1.604 6.410 3.514 -1.200 O1 QI1 1 QI1 N1 N1 N 0 1 N N N 1.527 -0.927 2.499 5.793 2.585 -0.328 N1 QI1 2 QI1 C1 C1 C 0 1 N N N 1.428 -1.173 3.767 4.459 2.400 -0.373 C1 QI1 3 QI1 O2 O2 O 0 1 N N N 1.160 -2.300 4.164 3.786 3.030 -1.162 O2 QI1 4 QI1 C2 C2 C 0 1 N N N 1.608 -0.108 4.738 3.803 1.411 0.555 C2 QI1 5 QI1 C3 C3 C 0 1 N N N 3.085 0.347 4.887 2.294 1.395 0.300 C3 QI1 6 QI1 C4 C4 C 0 1 N N N 3.236 1.558 5.855 1.628 0.391 1.242 C4 QI1 7 QI1 N2 N2 N 0 1 N N N 4.650 1.867 6.273 0.180 0.375 0.997 N2 QI1 8 QI1 C5 C5 C 0 1 N N N 5.484 2.361 5.120 -0.463 -0.737 1.709 C5 QI1 9 QI1 C6 C6 C 0 1 Y N N 6.945 2.355 5.385 -0.175 -2.029 0.988 C6 QI1 10 QI1 C7 C7 C 0 1 Y N N 7.620 1.146 5.680 -0.967 -2.418 -0.075 C7 QI1 11 QI1 C8 C8 C 0 1 Y N N 9.009 1.138 5.909 -0.703 -3.602 -0.737 C8 QI1 12 QI1 C9 C9 C 0 1 N N N 4.714 2.791 7.467 -0.431 1.659 1.367 C9 QI1 13 QI1 C10 C10 C 0 1 Y N N 7.689 3.555 5.327 0.886 -2.821 1.387 C10 QI1 14 QI1 C11 C11 C 0 1 Y N N 9.075 3.551 5.562 1.151 -4.005 0.725 C11 QI1 15 QI1 C12 C12 C 0 1 Y N N 9.739 2.342 5.845 0.355 -4.398 -0.335 C12 QI1 16 QI1 CL1 CL1 CL 0 0 N N N 11.411 2.340 6.097 0.687 -5.886 -1.166 CL1 QI1 17 QI1 C13 C13 C 0 1 Y N N 4.179 2.215 8.736 -1.801 1.760 0.749 C13 QI1 18 QI1 C14 C14 C 0 1 Y N N 3.087 2.818 9.408 -2.918 1.413 1.485 C14 QI1 19 QI1 C15 C15 C 0 1 Y N N 2.576 2.267 10.599 -4.176 1.505 0.919 C15 QI1 20 QI1 C16 C16 C 0 1 Y N N 4.758 1.055 9.304 -1.942 2.206 -0.552 C16 QI1 21 QI1 C17 C17 C 0 1 Y N N 4.255 0.505 10.498 -3.199 2.299 -1.119 C17 QI1 22 QI1 C18 C18 C 0 1 Y N N 3.158 1.107 11.145 -4.317 1.946 -0.385 C18 QI1 23 QI1 CL2 CL2 CL 0 0 N N N 2.543 0.443 12.576 -5.896 2.063 -1.096 CL2 QI1 24 QI1 H1 H1 H 0 1 N N N 1.013 0.758 4.412 4.212 0.417 0.375 H1 QI1 25 QI1 H2 H2 H 0 1 N N N 1.261 -0.473 5.716 3.993 1.701 1.588 H2 QI1 26 QI1 H3 H3 H 0 1 N N N 3.672 -0.494 5.285 1.885 2.389 0.479 H3 QI1 27 QI1 H4 H4 H 0 1 N N N 3.462 0.642 3.896 2.104 1.105 -0.734 H4 QI1 28 QI1 H5 H5 H 0 1 N N N 2.838 2.446 5.343 2.038 -0.603 1.063 H5 QI1 29 QI1 H6 H6 H 0 1 N N N 2.661 1.332 6.765 1.819 0.681 2.276 H6 QI1 30 QI1 H7 H7 H 0 1 N N N 5.293 1.706 4.257 -0.071 -0.793 2.725 H7 QI1 31 QI1 H8 H8 H 0 1 N N N 5.183 3.396 4.902 -1.540 -0.573 1.744 H8 QI1 32 QI1 H9 H9 H 0 1 N N N 7.064 0.221 5.730 -1.793 -1.797 -0.389 H9 QI1 33 QI1 H10 H10 H 0 1 N N N 9.515 0.210 6.133 -1.323 -3.907 -1.568 H10 QI1 34 QI1 H11 H11 H 0 1 N N N 5.770 3.048 7.635 -0.515 1.722 2.451 H11 QI1 35 QI1 H12 H12 H 0 1 N N N 4.121 3.686 7.230 0.193 2.476 1.003 H12 QI1 36 QI1 H13 H13 H 0 1 N N N 7.188 4.484 5.100 1.507 -2.514 2.216 H13 QI1 37 QI1 H14 H14 H 0 1 N N N 9.631 4.476 5.525 1.980 -4.624 1.037 H14 QI1 38 QI1 H15 H15 H 0 1 N N N 2.640 3.713 9.001 -2.809 1.068 2.503 H15 QI1 39 QI1 H16 H16 H 0 1 N N N 1.737 2.734 11.094 -5.049 1.233 1.494 H16 QI1 40 QI1 H17 H17 H 0 1 N N N 5.598 0.585 8.814 -1.069 2.482 -1.125 H17 QI1 41 QI1 H18 H18 H 0 1 N N N 4.710 -0.379 10.919 -3.308 2.648 -2.136 H18 QI1 42 QI1 H19 H19 H 0 1 N N N 1.077 -2.629 2.018 7.369 3.577 -1.094 H19 QI1 43 QI1 H20 H20 H 0 1 N N N 1.796 -0.008 2.210 6.331 2.081 0.303 H20 QI1 44 # 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 QI1 O1 N1 SING N N 1 QI1 C1 N1 SING N N 2 QI1 C1 C2 SING N N 3 QI1 O2 C1 DOUB N N 4 QI1 C2 H1 SING N N 5 QI1 C2 H2 SING N N 6 QI1 C3 C2 SING N N 7 QI1 C3 H3 SING N N 8 QI1 C3 H4 SING N N 9 QI1 C4 C3 SING N N 10 QI1 C4 N2 SING N N 11 QI1 C4 H5 SING N N 12 QI1 C4 H6 SING N N 13 QI1 C5 N2 SING N N 14 QI1 C5 H7 SING N N 15 QI1 C5 H8 SING N N 16 QI1 C6 C5 SING N N 17 QI1 C6 C10 SING Y N 18 QI1 C7 C6 DOUB Y N 19 QI1 C7 H9 SING N N 20 QI1 C8 C7 SING Y N 21 QI1 C8 C12 DOUB Y N 22 QI1 C8 H10 SING N N 23 QI1 C9 N2 SING N N 24 QI1 C9 C13 SING N N 25 QI1 C9 H11 SING N N 26 QI1 C9 H12 SING N N 27 QI1 C10 H13 SING N N 28 QI1 C11 C10 DOUB Y N 29 QI1 C11 H14 SING N N 30 QI1 C12 C11 SING Y N 31 QI1 CL1 C12 SING N N 32 QI1 C13 C14 SING Y N 33 QI1 C14 C15 DOUB Y N 34 QI1 C14 H15 SING N N 35 QI1 C15 H16 SING N N 36 QI1 C16 C13 DOUB Y N 37 QI1 C16 C17 SING Y N 38 QI1 C16 H17 SING N N 39 QI1 C17 C18 DOUB Y N 40 QI1 C17 H18 SING N N 41 QI1 C18 C15 SING Y N 42 QI1 C18 CL2 SING N N 43 QI1 O1 H19 SING N N 44 QI1 N1 H20 SING N N 45 # 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 QI1 SMILES ACDLabs 12.01 "Clc1ccc(cc1)CN(Cc2ccc(Cl)cc2)CCCC(=O)NO" QI1 SMILES_CANONICAL CACTVS 3.370 "ONC(=O)CCCN(Cc1ccc(Cl)cc1)Cc2ccc(Cl)cc2" QI1 SMILES CACTVS 3.370 "ONC(=O)CCCN(Cc1ccc(Cl)cc1)Cc2ccc(Cl)cc2" QI1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1CN(CCCC(=O)NO)Cc2ccc(cc2)Cl)Cl" QI1 SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1CN(CCCC(=O)NO)Cc2ccc(cc2)Cl)Cl" QI1 InChI InChI 1.03 "InChI=1S/C18H20Cl2N2O2/c19-16-7-3-14(4-8-16)12-22(11-1-2-18(23)21-24)13-15-5-9-17(20)10-6-15/h3-10,24H,1-2,11-13H2,(H,21,23)" QI1 InChIKey InChI 1.03 DFRQCUSEVBJDPJ-UHFFFAOYSA-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 QI1 "SYSTEMATIC NAME" ACDLabs 12.01 "4-[bis(4-chlorobenzyl)amino]-N-hydroxybutanamide" QI1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-[bis[(4-chlorophenyl)methyl]amino]-N-hydroxy-butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QI1 "Create component" 2011-02-03 RCSB QI1 "Modify aromatic_flag" 2011-06-04 RCSB QI1 "Modify descriptor" 2011-06-04 RCSB #