data_4L1 # _chem_comp.id 4L1 _chem_comp.name "5-(4-methylpiperazin-1-yl)-2'-(pyridin-2-yl)-1H,1'H-2,5'-bibenzimidazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H23 N7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-04-02 _chem_comp.pdbx_modified_date 2016-04-29 _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 409.486 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4L1 _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 4Z4B _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 4L1 CAN C1 C 0 1 N N N -2.323 4.603 0.376 7.011 -0.352 0.352 CAN 4L1 1 4L1 CAL C2 C 0 1 N N N -3.359 4.519 1.514 8.253 0.513 0.580 CAL 4L1 2 4L1 NBD N1 N 0 1 N N N -2.821 4.481 2.716 8.306 1.569 -0.442 NBD 4L1 3 4L1 CAA C3 C 0 1 N N N -3.790 4.394 3.631 9.525 2.375 -0.303 CAA 4L1 4 4L1 CAM C4 C 0 1 N N N -2.103 5.559 2.943 7.105 2.414 -0.384 CAM 4L1 5 4L1 CAO C5 C 0 1 N N N -0.859 5.582 2.054 5.864 1.549 -0.612 CAO 4L1 6 4L1 NBE N2 N 0 1 N N N -1.302 5.561 0.670 5.811 0.494 0.410 NBE 4L1 7 4L1 CAV C6 C 0 1 Y N N -0.258 5.790 -0.301 4.649 -0.275 0.278 CAV 4L1 8 4L1 CAK C7 C 0 1 Y N N -0.121 4.910 -1.315 3.412 0.340 0.301 CAK 4L1 9 4L1 CAG C8 C 0 1 Y N N 0.534 6.864 -0.090 4.747 -1.656 0.117 CAG 4L1 10 4L1 CAI C9 C 0 1 Y N N 1.572 7.125 -0.970 3.611 -2.424 -0.016 CAI 4L1 11 4L1 CBC C10 C 0 1 Y N N 1.766 6.259 -2.060 2.360 -1.823 0.011 CBC 4L1 12 4L1 NAS N3 N 0 1 Y N N 2.656 6.237 -3.062 1.065 -2.301 -0.092 NAS 4L1 13 4L1 CBA C11 C 0 1 Y N N 0.906 5.130 -2.237 2.252 -0.430 0.163 CBA 4L1 14 4L1 NAQ N4 N 0 1 Y N N 1.326 4.495 -3.348 0.931 -0.126 0.155 NAQ 4L1 15 4L1 CAX C12 C 0 1 Y N N 2.363 5.197 -3.833 0.228 -1.223 0.007 CAX 4L1 16 4L1 CAU C13 C 0 1 Y N N 3.166 4.787 -5.036 -1.248 -1.285 -0.048 CAU 4L1 17 4L1 CAJ C14 C 0 1 Y N N 2.669 3.779 -5.882 -1.995 -0.118 0.061 CAJ 4L1 18 4L1 CAF C15 C 0 1 Y N N 4.475 5.375 -5.221 -1.889 -2.520 -0.215 CAF 4L1 19 4L1 CAH C16 C 0 1 Y N N 5.274 4.967 -6.327 -3.251 -2.591 -0.268 CAH 4L1 20 4L1 CBB C17 C 0 1 Y N N 4.819 4.011 -7.189 -4.016 -1.436 -0.156 CBB 4L1 21 4L1 NAT N5 N 0 1 Y N N 5.308 3.413 -8.299 -5.372 -1.186 -0.171 NAT 4L1 22 4L1 CAZ C18 C 0 1 Y N N 3.435 3.388 -6.943 -3.389 -0.186 0.007 CAZ 4L1 23 4L1 NAR N6 N 0 1 Y N N 3.345 2.523 -7.961 -4.369 0.746 0.087 NAR 4L1 24 4L1 CAY C19 C 0 1 Y N N 4.415 2.522 -8.751 -5.538 0.165 -0.022 CAY 4L1 25 4L1 CAW C20 C 0 1 Y N N 4.588 1.641 -9.982 -6.842 0.863 0.016 CAW 4L1 26 4L1 NAP N7 N 0 1 Y N N 3.543 0.816 -10.531 -7.966 0.166 -0.101 NAP 4L1 27 4L1 CAD C21 C 0 1 Y N N 3.726 0.088 -11.592 -9.146 0.749 -0.072 CAD 4L1 28 4L1 CAB C22 C 0 1 Y N N 4.803 0.024 -12.211 -9.258 2.120 0.082 CAB 4L1 29 4L1 CAC C23 C 0 1 Y N N 5.848 0.671 -11.885 -8.109 2.886 0.207 CAC 4L1 30 4L1 CAE C24 C 0 1 Y N N 5.905 1.550 -10.763 -6.881 2.247 0.179 CAE 4L1 31 4L1 HAN2 H1 H 0 0 N N N -2.834 4.898 -0.552 7.074 -0.828 -0.627 HAN2 4L1 32 4L1 HAN1 H2 H 0 0 N N N -1.859 3.615 0.241 6.955 -1.117 1.126 HAN1 4L1 33 4L1 HAL2 H3 H 0 0 N N N -4.014 5.401 1.454 8.203 0.967 1.569 HAL2 4L1 34 4L1 HAL1 H4 H 0 0 N N N -3.958 3.607 1.372 9.147 -0.107 0.508 HAL1 4L1 35 4L1 HAA2 H6 H 0 0 N N N -3.344 4.362 4.636 10.400 1.735 -0.417 HAA2 4L1 36 4L1 HAA3 H7 H 0 0 N N N -4.450 5.270 3.550 9.539 3.149 -1.071 HAA3 4L1 37 4L1 HAA1 H8 H 0 0 N N N -4.374 3.478 3.460 9.542 2.842 0.683 HAA1 4L1 38 4L1 HAM2 H9 H 0 0 N N N -1.792 5.569 3.998 7.043 2.890 0.595 HAM2 4L1 39 4L1 HAM1 H10 H 0 0 N N N -2.713 6.449 2.732 7.162 3.180 -1.157 HAM1 4L1 40 4L1 HAO2 H11 H 0 0 N N N -0.235 4.700 2.261 4.970 2.169 -0.540 HAO2 4L1 41 4L1 HAO1 H12 H 0 0 N N N -0.278 6.496 2.247 5.913 1.095 -1.601 HAO1 4L1 42 4L1 HAK1 H13 H 0 0 N N N -0.784 4.063 -1.411 3.341 1.411 0.426 HAK1 4L1 43 4L1 HAG1 H14 H 0 0 N N N 0.360 7.512 0.756 5.719 -2.127 0.096 HAG1 4L1 44 4L1 HAI1 H15 H 0 0 N N N 2.219 7.977 -0.821 3.693 -3.494 -0.141 HAI1 4L1 45 4L1 H2 H16 H 0 1 N N N 3.404 6.886 -3.203 0.801 -3.226 -0.212 H2 4L1 46 4L1 HAJ1 H18 H 0 0 N N N 1.706 3.326 -5.697 -1.501 0.834 0.186 HAJ1 4L1 47 4L1 HAF1 H19 H 0 0 N N N 4.843 6.116 -4.527 -1.301 -3.421 -0.304 HAF1 4L1 48 4L1 HAH1 H20 H 0 0 N N N 6.244 5.416 -6.484 -3.735 -3.548 -0.398 HAH1 4L1 49 4L1 H4 H21 H 0 1 N N N 6.196 3.605 -8.717 -6.078 -1.845 -0.270 H4 4L1 50 4L1 HAD1 H23 H 0 0 N N N 2.894 -0.496 -11.958 -10.039 0.149 -0.171 HAD1 4L1 51 4L1 HAB1 H24 H 0 0 N N N 4.854 -0.619 -13.077 -10.231 2.589 0.100 HAB1 4L1 52 4L1 HAC1 H25 H 0 0 N N N 6.736 0.549 -12.487 -8.171 3.958 0.328 HAC1 4L1 53 4L1 HAE1 H26 H 0 0 N N N 6.793 2.100 -10.489 -5.966 2.813 0.274 HAE1 4L1 54 # 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 4L1 CAB CAC DOUB Y N 1 4L1 CAB CAD SING Y N 2 4L1 CAC CAE SING Y N 3 4L1 CAD NAP DOUB Y N 4 4L1 CAE CAW DOUB Y N 5 4L1 NAP CAW SING Y N 6 4L1 CAW CAY SING N N 7 4L1 CAY NAT SING Y N 8 4L1 CAY NAR DOUB Y N 9 4L1 NAT CBB SING Y N 10 4L1 NAR CAZ SING Y N 11 4L1 CBB CAZ DOUB Y N 12 4L1 CBB CAH SING Y N 13 4L1 CAZ CAJ SING Y N 14 4L1 CAH CAF DOUB Y N 15 4L1 CAJ CAU DOUB Y N 16 4L1 CAF CAU SING Y N 17 4L1 CAU CAX SING N N 18 4L1 CAX NAQ DOUB Y N 19 4L1 CAX NAS SING Y N 20 4L1 NAQ CBA SING Y N 21 4L1 NAS CBC SING Y N 22 4L1 CBA CBC DOUB Y N 23 4L1 CBA CAK SING Y N 24 4L1 CBC CAI SING Y N 25 4L1 CAK CAV DOUB Y N 26 4L1 CAI CAG DOUB Y N 27 4L1 CAV CAG SING Y N 28 4L1 CAV NBE SING N N 29 4L1 CAN NBE SING N N 30 4L1 CAN CAL SING N N 31 4L1 NBE CAO SING N N 32 4L1 CAL NBD SING N N 33 4L1 CAO CAM SING N N 34 4L1 NBD CAM SING N N 35 4L1 NBD CAA SING N N 36 4L1 CAN HAN2 SING N N 37 4L1 CAN HAN1 SING N N 38 4L1 CAL HAL2 SING N N 39 4L1 CAL HAL1 SING N N 40 4L1 CAA HAA2 SING N N 41 4L1 CAA HAA3 SING N N 42 4L1 CAA HAA1 SING N N 43 4L1 CAM HAM2 SING N N 44 4L1 CAM HAM1 SING N N 45 4L1 CAO HAO2 SING N N 46 4L1 CAO HAO1 SING N N 47 4L1 CAK HAK1 SING N N 48 4L1 CAG HAG1 SING N N 49 4L1 CAI HAI1 SING N N 50 4L1 NAS H2 SING N N 51 4L1 CAJ HAJ1 SING N N 52 4L1 CAF HAF1 SING N N 53 4L1 CAH HAH1 SING N N 54 4L1 NAT H4 SING N N 55 4L1 CAD HAD1 SING N N 56 4L1 CAB HAB1 SING N N 57 4L1 CAC HAC1 SING N N 58 4L1 CAE HAE1 SING N N 59 # 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 4L1 SMILES ACDLabs 12.01 "C1N(CCN(C1)C)c2ccc3nc(nc3c2)c4cc5c(cc4)nc(n5)c6ncccc6" 4L1 InChI InChI 1.03 "InChI=1S/C24H23N7/c1-30-10-12-31(13-11-30)17-6-8-19-22(15-17)28-23(26-19)16-5-7-18-21(14-16)29-24(27-18)20-4-2-3-9-25-20/h2-9,14-15H,10-13H2,1H3,(H,26,28)(H,27,29)" 4L1 InChIKey InChI 1.03 QLJMJDOZNAQXQQ-UHFFFAOYSA-N 4L1 SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)c2ccc3[nH]c(nc3c2)c4ccc5[nH]c(nc5c4)c6ccccn6" 4L1 SMILES CACTVS 3.385 "CN1CCN(CC1)c2ccc3[nH]c(nc3c2)c4ccc5[nH]c(nc5c4)c6ccccn6" 4L1 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN1CCN(CC1)c2ccc3c(c2)nc([nH]3)c4ccc5c(c4)nc([nH]5)c6ccccn6" 4L1 SMILES "OpenEye OEToolkits" 1.9.2 "CN1CCN(CC1)c2ccc3c(c2)nc([nH]3)c4ccc5c(c4)nc([nH]5)c6ccccn6" # 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 4L1 "SYSTEMATIC NAME" ACDLabs 12.01 "5-(4-methylpiperazin-1-yl)-2'-(pyridin-2-yl)-1H,1'H-2,5'-bibenzimidazole" 4L1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-(4-methylpiperazin-1-yl)-2-(2-pyridin-2-yl-1H-benzimidazol-5-yl)-1H-benzimidazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4L1 "Create component" 2015-04-02 RCSB 4L1 "Initial release" 2016-05-04 RCSB #