data_7U6 # _chem_comp.id 7U6 _chem_comp.name 2-piperazin-1-ylcarbonyl-1H-benzimidazole-4-carboxamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H15 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-12 _chem_comp.pdbx_modified_date 2017-01-20 _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 273.291 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7U6 _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 5WS0 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 7U6 CAI C1 C 0 1 N N N -12.225 -5.606 8.634 4.003 -0.405 0.637 CAI 7U6 1 7U6 CAG C2 C 0 1 N N N -13.569 -5.951 9.139 4.785 0.380 -0.420 CAG 7U6 2 7U6 NAL N1 N 0 1 N N N -13.928 -7.260 8.547 4.279 1.758 -0.476 NAL 7U6 3 7U6 CAH C3 C 0 1 N N N -13.225 -8.373 9.198 2.873 1.793 -0.900 CAH 7U6 4 7U6 CAJ C4 C 0 1 N N N -11.706 -8.062 9.371 2.012 1.065 0.139 CAJ 7U6 5 7U6 NAT N2 N 0 1 N N N -11.222 -6.683 9.005 2.567 -0.282 0.344 NAT 7U6 6 7U6 CAO C5 C 0 1 N N N -9.861 -6.506 9.103 1.780 -1.373 0.266 CAO 7U6 7 7U6 OAC O1 O 0 1 N N N -9.147 -7.453 9.428 2.274 -2.483 0.313 OAC 7U6 8 7U6 CAQ C6 C 0 1 Y N N -9.181 -5.411 8.709 0.314 -1.220 0.125 CAQ 7U6 9 7U6 NAM N3 N 0 1 Y N N -7.972 -5.037 9.117 -0.565 -2.243 -0.104 NAM 7U6 10 7U6 NAK N4 N 0 1 Y N N -9.557 -4.613 7.740 -0.337 -0.086 0.206 NAK 7U6 11 7U6 CAS C7 C 0 1 Y N N -8.648 -3.672 7.546 -1.649 -0.304 0.031 CAS 7U6 12 7U6 CAR C8 C 0 1 Y N N -7.655 -3.958 8.415 -1.822 -1.686 -0.171 CAR 7U6 13 7U6 CAF C9 C 0 1 Y N N -6.580 -3.188 8.473 -3.095 -2.204 -0.381 CAF 7U6 14 7U6 CAD C10 C 0 1 Y N N -6.460 -2.096 7.639 -4.191 -1.366 -0.393 CAD 7U6 15 7U6 CAE C11 C 0 1 Y N N -7.473 -1.809 6.746 -4.041 -0.003 -0.197 CAE 7U6 16 7U6 CAP C12 C 0 1 Y N N -8.606 -2.610 6.689 -2.781 0.543 0.020 CAP 7U6 17 7U6 CAN C13 C 0 1 N N N -9.610 -2.251 5.732 -2.626 1.995 0.229 CAN 7U6 18 7U6 OAB O2 O 0 1 N N N -9.329 -1.531 4.776 -1.521 2.467 0.417 OAB 7U6 19 7U6 NAA N5 N 0 1 N N N -10.876 -2.615 5.895 -3.708 2.798 0.210 NAA 7U6 20 7U6 H1 H1 H 0 1 N N N -11.908 -4.649 9.075 4.294 -1.455 0.604 H1 7U6 21 7U6 H2 H2 H 0 1 N N N -12.264 -5.510 7.539 4.211 0.004 1.626 H2 7U6 22 7U6 H3 H3 H 0 1 N N N -14.296 -5.185 8.832 5.843 0.391 -0.157 H3 7U6 23 7U6 H4 H4 H 0 1 N N N -13.554 -6.024 10.236 4.658 -0.094 -1.394 H4 7U6 24 7U6 H5 H5 H 0 1 N N N -14.913 -7.399 8.646 4.401 2.224 0.410 H5 7U6 25 7U6 H7 H7 H 0 1 N N N -13.670 -8.547 10.189 2.544 2.828 -0.984 H7 7U6 26 7U6 H8 H8 H 0 1 N N N -13.337 -9.277 8.582 2.772 1.299 -1.866 H8 7U6 27 7U6 H9 H9 H 0 1 N N N -11.152 -8.780 8.748 2.029 1.616 1.079 H9 7U6 28 7U6 H10 H10 H 0 1 N N N -11.457 -8.226 10.430 0.987 0.990 -0.223 H10 7U6 29 7U6 H11 H11 H 0 1 N N N -7.412 -5.482 9.816 -0.345 -3.182 -0.202 H11 7U6 30 7U6 H13 H13 H 0 1 N N N -5.793 -3.416 9.177 -3.226 -3.264 -0.535 H13 7U6 31 7U6 H14 H14 H 0 1 N N N -5.581 -1.471 7.684 -5.176 -1.777 -0.557 H14 7U6 32 7U6 H15 H15 H 0 1 N N N -7.384 -0.957 6.088 -4.910 0.639 -0.210 H15 7U6 33 7U6 H16 H16 H 0 1 N N N -11.573 -2.304 5.249 -4.589 2.421 0.060 H16 7U6 34 7U6 H17 H17 H 0 1 N N N -11.133 -3.200 6.664 -3.606 3.753 0.348 H17 7U6 35 # 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 7U6 OAB CAN DOUB N N 1 7U6 CAN NAA SING N N 2 7U6 CAN CAP SING N N 3 7U6 CAP CAE SING Y N 4 7U6 CAP CAS DOUB Y N 5 7U6 CAE CAD DOUB Y N 6 7U6 CAS NAK SING Y N 7 7U6 CAS CAR SING Y N 8 7U6 CAD CAF SING Y N 9 7U6 NAK CAQ DOUB Y N 10 7U6 CAR CAF DOUB Y N 11 7U6 CAR NAM SING Y N 12 7U6 NAL CAG SING N N 13 7U6 NAL CAH SING N N 14 7U6 CAI NAT SING N N 15 7U6 CAI CAG SING N N 16 7U6 CAQ CAO SING N N 17 7U6 CAQ NAM SING Y N 18 7U6 NAT CAO SING N N 19 7U6 NAT CAJ SING N N 20 7U6 CAO OAC DOUB N N 21 7U6 CAH CAJ SING N N 22 7U6 CAI H1 SING N N 23 7U6 CAI H2 SING N N 24 7U6 CAG H3 SING N N 25 7U6 CAG H4 SING N N 26 7U6 NAL H5 SING N N 27 7U6 CAH H7 SING N N 28 7U6 CAH H8 SING N N 29 7U6 CAJ H9 SING N N 30 7U6 CAJ H10 SING N N 31 7U6 NAM H11 SING N N 32 7U6 CAF H13 SING N N 33 7U6 CAD H14 SING N N 34 7U6 CAE H15 SING N N 35 7U6 NAA H16 SING N N 36 7U6 NAA H17 SING N N 37 # 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 7U6 InChI InChI 1.03 "InChI=1S/C13H15N5O2/c14-11(19)8-2-1-3-9-10(8)17-12(16-9)13(20)18-6-4-15-5-7-18/h1-3,15H,4-7H2,(H2,14,19)(H,16,17)" 7U6 InChIKey InChI 1.03 HTXIMVGBKIQCLG-UHFFFAOYSA-N 7U6 SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1cccc2[nH]c(nc12)C(=O)N3CCNCC3" 7U6 SMILES CACTVS 3.385 "NC(=O)c1cccc2[nH]c(nc12)C(=O)N3CCNCC3" 7U6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c2c(c1)[nH]c(n2)C(=O)N3CCNCC3)C(=O)N" 7U6 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c2c(c1)[nH]c(n2)C(=O)N3CCNCC3)C(=O)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 7U6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-piperazin-1-ylcarbonyl-1~{H}-benzimidazole-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7U6 "Create component" 2016-12-12 PDBJ 7U6 "Initial release" 2017-01-25 RCSB #