data_ELB # _chem_comp.id ELB _chem_comp.name "4-(4-azanyl-2-oxidanylidene-3~{H}-benzimidazol-1-yl)-~{N}-(4-iodophenyl)piperidine-1-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H20 I N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms TH5675 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-26 _chem_comp.pdbx_modified_date 2020-06-17 _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 477.299 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ELB _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 6G3Y _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 ELB C10 C1 C 0 1 N N N 4.740 14.462 29.308 -1.681 1.329 -1.173 C10 ELB 1 ELB C13 C2 C 0 1 N N N 3.878 13.574 26.673 -3.091 0.815 1.360 C13 ELB 2 ELB C17 C3 C 0 1 Y N N 4.936 10.607 31.253 2.391 0.748 -0.565 C17 ELB 3 ELB C20 C4 C 0 1 Y N N 5.524 8.108 32.233 5.030 -0.006 -0.210 C20 ELB 4 ELB C22 C5 C 0 1 Y N N 6.575 8.983 31.979 4.385 -0.288 -1.401 C22 ELB 5 ELB C24 C6 C 0 1 Y N N 6.140 12.083 25.394 -6.283 0.185 -0.126 C24 ELB 6 ELB C26 C7 C 0 1 Y N N 6.483 9.672 25.680 -8.312 1.384 -0.568 C26 ELB 7 ELB N01 N1 N 0 1 N N N 7.431 10.594 22.179 -9.137 -2.149 0.052 N01 ELB 8 ELB C02 C8 C 0 1 Y N N 6.981 10.706 23.534 -8.398 -0.973 -0.109 C02 ELB 9 ELB C03 C9 C 0 1 Y N N 6.578 11.968 24.067 -7.014 -0.992 0.036 C03 ELB 10 ELB N04 N2 N 0 1 N N N 6.536 13.276 23.469 -6.096 -2.000 0.332 N04 ELB 11 ELB C05 C10 C 0 1 N N N 6.060 14.182 24.439 -4.863 -1.458 0.348 C05 ELB 12 ELB O06 O1 O 0 1 N N N 5.908 15.369 24.242 -3.833 -2.065 0.574 O06 ELB 13 ELB N07 N3 N 0 1 N N N 5.784 13.481 25.645 -4.944 -0.142 0.076 N07 ELB 14 ELB C08 C11 C 0 1 N N N 5.303 14.121 26.894 -3.815 0.790 0.008 C08 ELB 15 ELB C09 C12 C 0 1 N N N 5.831 14.070 28.314 -2.843 0.335 -1.084 C09 ELB 16 ELB N11 N4 N 0 1 N N N 3.781 13.424 29.003 -1.072 1.469 0.156 N11 ELB 17 ELB C12 C13 C 0 1 N N N 2.936 13.777 27.879 -1.933 1.816 1.295 C12 ELB 18 ELB C14 C14 C 0 1 N N N 3.857 12.123 29.598 0.252 1.284 0.328 C14 ELB 19 ELB O15 O2 O 0 1 N N N 3.075 11.268 29.231 0.722 1.260 1.449 O15 ELB 20 ELB N16 N5 N 0 1 N N N 4.805 11.892 30.668 1.055 1.125 -0.742 N16 ELB 21 ELB C18 C15 C 0 1 Y N N 3.887 9.713 31.485 3.041 1.031 0.629 C18 ELB 22 ELB C19 C16 C 0 1 Y N N 4.195 8.460 31.991 4.358 0.653 0.803 C19 ELB 23 ELB I21 I1 I 0 1 N N N 5.960 6.202 32.979 7.028 -0.577 0.058 I21 ELB 24 ELB C23 C17 C 0 1 Y N N 6.272 10.233 31.466 3.069 0.087 -1.581 C23 ELB 25 ELB C25 C18 C 0 1 Y N N 6.088 10.911 26.213 -6.938 1.371 -0.425 C25 ELB 26 ELB C27 C19 C 0 1 Y N N 6.929 9.562 24.345 -9.042 0.218 -0.414 C27 ELB 27 ELB H1 H1 H 0 1 N N N 5.091 14.408 30.349 -0.937 0.958 -1.879 H1 ELB 28 ELB H2 H2 H 0 1 N N N 4.340 15.467 29.108 -2.053 2.296 -1.509 H2 ELB 29 ELB H3 H3 H 0 1 N N N 3.442 14.086 25.803 -3.789 1.117 2.140 H3 ELB 30 ELB H4 H4 H 0 1 N N N 3.949 12.496 26.467 -2.702 -0.178 1.583 H4 ELB 31 ELB H5 H5 H 0 1 N N N 7.597 8.696 32.176 4.913 -0.802 -2.192 H5 ELB 32 ELB H6 H6 H 0 1 N N N 6.445 8.790 26.302 -8.819 2.308 -0.800 H6 ELB 33 ELB H7 H7 H 0 1 N N N 7.669 9.643 21.984 -8.685 -2.981 0.265 H7 ELB 34 ELB H8 H8 H 0 1 N N N 6.702 10.889 21.561 -10.102 -2.134 -0.049 H8 ELB 35 ELB H9 H9 H 0 1 N N N 6.798 13.503 22.531 -6.309 -2.931 0.497 H9 ELB 36 ELB H10 H10 H 0 1 N N N 5.228 15.193 26.659 -4.182 1.789 -0.226 H10 ELB 37 ELB H11 H11 H 0 1 N N N 6.172 13.048 28.536 -3.363 0.296 -2.041 H11 ELB 38 ELB H12 H12 H 0 1 N N N 6.676 14.768 28.411 -2.458 -0.655 -0.838 H12 ELB 39 ELB H13 H13 H 0 1 N N N 2.599 14.822 27.948 -2.328 2.823 1.162 H13 ELB 40 ELB H14 H14 H 0 1 N N N 2.061 13.113 27.816 -1.355 1.766 2.218 H14 ELB 41 ELB H15 H15 H 0 1 N N N 5.373 12.646 30.998 0.707 1.271 -1.636 H15 ELB 42 ELB H16 H16 H 0 1 N N N 2.865 9.991 31.276 2.517 1.545 1.421 H16 ELB 43 ELB H17 H17 H 0 1 N N N 3.405 7.754 32.199 4.864 0.872 1.732 H17 ELB 44 ELB H18 H18 H 0 1 N N N 7.068 10.924 31.229 2.566 -0.134 -2.511 H18 ELB 45 ELB H19 H19 H 0 1 N N N 5.747 10.978 27.236 -6.374 2.284 -0.546 H19 ELB 46 ELB H20 H20 H 0 1 N N N 7.229 8.602 23.950 -10.115 0.236 -0.527 H20 ELB 47 # # 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 ELB N01 C02 SING N N 1 ELB N04 C03 SING N N 2 ELB N04 C05 SING N N 3 ELB C02 C03 DOUB Y N 4 ELB C02 C27 SING Y N 5 ELB C03 C24 SING Y N 6 ELB O06 C05 DOUB N N 7 ELB C27 C26 DOUB Y N 8 ELB C05 N07 SING N N 9 ELB C24 N07 SING N N 10 ELB C24 C25 DOUB Y N 11 ELB N07 C08 SING N N 12 ELB C26 C25 SING Y N 13 ELB C13 C08 SING N N 14 ELB C13 C12 SING N N 15 ELB C08 C09 SING N N 16 ELB C12 N11 SING N N 17 ELB C09 C10 SING N N 18 ELB N11 C10 SING N N 19 ELB N11 C14 SING N N 20 ELB O15 C14 DOUB N N 21 ELB C14 N16 SING N N 22 ELB N16 C17 SING N N 23 ELB C17 C23 DOUB Y N 24 ELB C17 C18 SING Y N 25 ELB C23 C22 SING Y N 26 ELB C18 C19 DOUB Y N 27 ELB C22 C20 DOUB Y N 28 ELB C19 C20 SING Y N 29 ELB C20 I21 SING N N 30 ELB C10 H1 SING N N 31 ELB C10 H2 SING N N 32 ELB C13 H3 SING N N 33 ELB C13 H4 SING N N 34 ELB C22 H5 SING N N 35 ELB C26 H6 SING N N 36 ELB N01 H7 SING N N 37 ELB N01 H8 SING N N 38 ELB N04 H9 SING N N 39 ELB C08 H10 SING N N 40 ELB C09 H11 SING N N 41 ELB C09 H12 SING N N 42 ELB C12 H13 SING N N 43 ELB C12 H14 SING N N 44 ELB N16 H15 SING N N 45 ELB C18 H16 SING N N 46 ELB C19 H17 SING N N 47 ELB C23 H18 SING N N 48 ELB C25 H19 SING N N 49 ELB C27 H20 SING N N 50 # # 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 ELB InChI InChI 1.03 "InChI=1S/C19H20IN5O2/c20-12-4-6-13(7-5-12)22-18(26)24-10-8-14(9-11-24)25-16-3-1-2-15(21)17(16)23-19(25)27/h1-7,14H,8-11,21H2,(H,22,26)(H,23,27)" ELB InChIKey InChI 1.03 MCANHWLZFZFTAQ-UHFFFAOYSA-N ELB SMILES_CANONICAL CACTVS 3.385 "Nc1cccc2N(C3CCN(CC3)C(=O)Nc4ccc(I)cc4)C(=O)Nc12" ELB SMILES CACTVS 3.385 "Nc1cccc2N(C3CCN(CC3)C(=O)Nc4ccc(I)cc4)C(=O)Nc12" ELB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c2c(c1)N(C(=O)N2)C3CCN(CC3)C(=O)Nc4ccc(cc4)I)N" ELB SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c2c(c1)N(C(=O)N2)C3CCN(CC3)C(=O)Nc4ccc(cc4)I)N" # _pdbx_chem_comp_identifier.comp_id ELB _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 "4-(4-azanyl-2-oxidanylidene-3~{H}-benzimidazol-1-yl)-~{N}-(4-iodophenyl)piperidine-1-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 ELB "Create component" 2018-03-26 EBI ELB "Initial release" 2018-11-28 RCSB ELB "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ELB _pdbx_chem_comp_synonyms.name TH5675 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##