data_0P4 # _chem_comp.id 0P4 _chem_comp.name "N-(1H-benzimidazol-2-yl)-N'-(3,5-dichlorobenzyl)propane-1,3-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H18 Cl2 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-04-05 _chem_comp.pdbx_modified_date 2012-09-07 _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 349.258 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0P4 _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 4EG7 _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 0P4 CAH CAH C 0 1 Y N N -40.041 13.500 6.970 4.498 -1.203 0.486 CAH 0P4 1 0P4 CAR CAR C 0 1 Y N N -39.400 14.739 6.917 5.766 -1.200 -0.067 CAR 0P4 2 0P4 CL1 CL1 CL 0 0 N N N -37.652 14.866 6.925 6.563 -2.701 -0.419 CL1 0P4 3 0P4 CAG CAG C 0 1 Y N N -40.177 15.894 6.862 6.398 0.000 -0.340 CAG 0P4 4 0P4 CAS CAS C 0 1 Y N N -41.566 15.814 6.858 5.762 1.196 -0.059 CAS 0P4 5 0P4 CL2 CL2 CL 0 0 N N N -42.537 17.253 6.784 6.554 2.702 -0.401 CL2 0P4 6 0P4 CAI CAI C 0 1 Y N N -42.191 14.580 6.909 4.494 1.191 0.495 CAI 0P4 7 0P4 CAT CAT C 0 1 Y N N -41.435 13.424 6.956 3.861 -0.008 0.762 CAT 0P4 8 0P4 CAM CAM C 0 1 N N N -42.159 12.068 7.003 2.479 -0.012 1.364 CAM 0P4 9 0P4 NAO NAO N 0 1 N N N -42.218 11.638 8.395 1.477 -0.004 0.290 NAO 0P4 10 0P4 CAK CAK C 0 1 N N N -43.573 12.001 8.834 0.115 -0.008 0.841 CAK 0P4 11 0P4 CAJ CAJ C 0 1 N N N -43.836 11.431 10.228 -0.899 -0.000 -0.305 CAJ 0P4 12 0P4 CAL CAL C 0 1 N N N -44.615 12.400 11.113 -2.317 -0.004 0.269 CAL 0P4 13 0P4 NAP NAP N 0 1 N N N -43.682 13.175 11.932 -3.288 0.004 -0.828 NAP 0P4 14 0P4 CAU CAU C 0 1 Y N N -44.109 14.074 12.788 -4.639 0.002 -0.553 CAU 0P4 15 0P4 NAQ NAQ N 0 1 Y N N -45.375 14.228 13.143 -5.185 -0.007 0.698 NAQ 0P4 16 0P4 CAW CAW C 0 1 Y N N -45.412 15.239 14.008 -6.562 -0.006 0.546 CAW 0P4 17 0P4 CAF CAF C 0 1 Y N N -46.456 15.854 14.708 -7.628 -0.013 1.433 CAF 0P4 18 0P4 CAD CAD C 0 1 Y N N -46.194 16.917 15.568 -8.921 -0.010 0.953 CAD 0P4 19 0P4 CAC CAC C 0 1 Y N N -44.887 17.372 15.720 -9.163 -0.001 -0.413 CAC 0P4 20 0P4 CAE CAE C 0 1 Y N N -43.843 16.758 15.029 -8.117 0.006 -1.308 CAE 0P4 21 0P4 CAV CAV C 0 1 Y N N -44.108 15.693 14.170 -6.802 0.004 -0.838 CAV 0P4 22 0P4 NAN NAN N 0 1 Y N N -43.329 14.947 13.393 -5.590 0.014 -1.454 NAN 0P4 23 0P4 H1 H1 H 0 1 N N N -39.455 12.594 7.022 4.004 -2.140 0.699 H1 0P4 24 0P4 H2 H2 H 0 1 N N N -39.697 16.860 6.822 7.388 0.003 -0.771 H2 0P4 25 0P4 H3 H3 H 0 1 N N N -43.269 14.521 6.912 3.997 2.125 0.714 H3 0P4 26 0P4 H4 H4 H 0 1 N N N -43.178 12.174 6.601 2.351 -0.907 1.974 H4 0P4 27 0P4 H5 H5 H 0 1 N N N -41.605 11.328 6.407 2.351 0.873 1.987 H5 0P4 28 0P4 H6 H6 H 0 1 N N N -42.076 10.651 8.467 1.615 0.781 -0.327 H6 0P4 29 0P4 H8 H8 H 0 1 N N N -43.666 13.097 8.864 -0.029 -0.903 1.447 H8 0P4 30 0P4 H9 H9 H 0 1 N N N -44.308 11.590 8.127 -0.029 0.877 1.460 H9 0P4 31 0P4 H10 H10 H 0 1 N N N -44.415 10.501 10.126 -0.755 0.894 -0.911 H10 0P4 32 0P4 H11 H11 H 0 1 N N N -42.871 11.211 10.708 -0.755 -0.886 -0.924 H11 0P4 33 0P4 H12 H12 H 0 1 N N N -45.201 13.083 10.481 -2.461 -0.899 0.875 H12 0P4 34 0P4 H13 H13 H 0 1 N N N -45.293 11.833 11.768 -2.461 0.881 0.888 H13 0P4 35 0P4 H14 H14 H 0 1 N N N -43.151 12.512 12.460 -2.980 0.010 -1.748 H14 0P4 36 0P4 H15 H15 H 0 1 N N N -46.154 13.689 12.823 -4.699 -0.013 1.538 H15 0P4 37 0P4 H16 H16 H 0 1 N N N -47.469 15.503 14.581 -7.445 -0.021 2.498 H16 0P4 38 0P4 H17 H17 H 0 1 N N N -47.000 17.386 16.114 -9.750 -0.015 1.645 H17 0P4 39 0P4 H18 H18 H 0 1 N N N -44.681 18.205 16.376 -10.180 0.001 -0.776 H18 0P4 40 0P4 H19 H19 H 0 1 N N N -42.830 17.108 15.159 -8.313 0.013 -2.370 H19 0P4 41 # 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 0P4 CL2 CAS SING N N 1 0P4 CAS CAG DOUB Y N 2 0P4 CAS CAI SING Y N 3 0P4 CAG CAR SING Y N 4 0P4 CAI CAT DOUB Y N 5 0P4 CAR CL1 SING N N 6 0P4 CAR CAH DOUB Y N 7 0P4 CAT CAH SING Y N 8 0P4 CAT CAM SING N N 9 0P4 CAM NAO SING N N 10 0P4 NAO CAK SING N N 11 0P4 CAK CAJ SING N N 12 0P4 CAJ CAL SING N N 13 0P4 CAL NAP SING N N 14 0P4 NAP CAU SING N N 15 0P4 CAU NAQ SING Y N 16 0P4 CAU NAN DOUB Y N 17 0P4 NAQ CAW SING Y N 18 0P4 NAN CAV SING Y N 19 0P4 CAW CAV DOUB Y N 20 0P4 CAW CAF SING Y N 21 0P4 CAV CAE SING Y N 22 0P4 CAF CAD DOUB Y N 23 0P4 CAE CAC DOUB Y N 24 0P4 CAD CAC SING Y N 25 0P4 CAH H1 SING N N 26 0P4 CAG H2 SING N N 27 0P4 CAI H3 SING N N 28 0P4 CAM H4 SING N N 29 0P4 CAM H5 SING N N 30 0P4 NAO H6 SING N N 31 0P4 CAK H8 SING N N 32 0P4 CAK H9 SING N N 33 0P4 CAJ H10 SING N N 34 0P4 CAJ H11 SING N N 35 0P4 CAL H12 SING N N 36 0P4 CAL H13 SING N N 37 0P4 NAP H14 SING N N 38 0P4 NAQ H15 SING N N 39 0P4 CAF H16 SING N N 40 0P4 CAD H17 SING N N 41 0P4 CAC H18 SING N N 42 0P4 CAE H19 SING N N 43 # 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 0P4 SMILES ACDLabs 12.01 "Clc1cc(cc(Cl)c1)CNCCCNc3nc2ccccc2n3" 0P4 InChI InChI 1.03 "InChI=1S/C17H18Cl2N4/c18-13-8-12(9-14(19)10-13)11-20-6-3-7-21-17-22-15-4-1-2-5-16(15)23-17/h1-2,4-5,8-10,20H,3,6-7,11H2,(H2,21,22,23)" 0P4 InChIKey InChI 1.03 ZITVWTWUGXKZFV-UHFFFAOYSA-N 0P4 SMILES_CANONICAL CACTVS 3.370 "Clc1cc(Cl)cc(CNCCCNc2[nH]c3ccccc3n2)c1" 0P4 SMILES CACTVS 3.370 "Clc1cc(Cl)cc(CNCCCNc2[nH]c3ccccc3n2)c1" 0P4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)[nH]c(n2)NCCCNCc3cc(cc(c3)Cl)Cl" 0P4 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)[nH]c(n2)NCCCNCc3cc(cc(c3)Cl)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 0P4 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(1H-benzimidazol-2-yl)-N'-(3,5-dichlorobenzyl)propane-1,3-diamine" 0P4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N'-(1H-benzimidazol-2-yl)-N-[[3,5-bis(chloranyl)phenyl]methyl]propane-1,3-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0P4 "Create component" 2012-04-05 RCSB 0P4 "Initial release" 2012-09-07 RCSB #