data_6NK # _chem_comp.id 6NK _chem_comp.name "2-{[2-(morpholin-4-yl)ethyl]amino}-1H-benzimidazole-6-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H19 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-11 _chem_comp.pdbx_modified_date 2017-05-19 _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 289.333 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6NK _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5JT5 _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 6NK C1 C1 C 0 1 Y N N 10.113 17.389 91.917 -4.543 -0.410 0.004 C1 6NK 1 6NK C2 C2 C 0 1 Y N N 8.864 16.995 91.422 -4.833 0.948 -0.187 C2 6NK 2 6NK C3 C3 C 0 1 Y N N 8.594 17.009 90.066 -3.829 1.866 -0.253 C3 6NK 3 6NK C4 C4 C 0 1 Y N N 9.601 17.425 89.211 -2.495 1.457 -0.130 C4 6NK 4 6NK N5 N1 N 0 1 Y N N 11.654 18.189 88.600 -0.816 0.010 0.145 N5 6NK 5 6NK C12 C5 C 0 1 Y N N 10.859 17.800 89.678 -2.197 0.095 0.062 C12 6NK 6 6NK C13 C6 C 0 1 Y N N 11.132 17.779 91.046 -3.219 -0.832 0.134 C13 6NK 7 6NK O O1 O 0 1 N N N 11.514 17.777 93.787 -5.390 -2.572 0.238 O 6NK 8 6NK C C7 C 0 1 N N N 10.379 17.480 93.393 -5.640 -1.394 0.072 C 6NK 9 6NK N1 N2 N 0 1 N N N 9.362 17.265 94.228 -6.919 -0.987 -0.048 N1 6NK 10 6NK C5 C8 C 0 1 Y N N 10.881 18.057 87.533 -0.325 1.275 -0.002 C5 6NK 11 6NK N2 N3 N 0 1 Y N N 9.645 17.602 87.838 -1.314 2.122 -0.160 N2 6NK 12 6NK N3 N4 N 0 1 N N N 11.299 18.361 86.299 1.009 1.612 0.018 N3 6NK 13 6NK C6 C9 C 0 1 N N N 10.452 18.277 85.117 2.025 0.573 0.203 C6 6NK 14 6NK C7 C10 C 0 1 N N N 10.753 19.395 84.139 3.416 1.210 0.187 C7 6NK 15 6NK H1 H1 H 0 1 N N N 8.097 16.674 92.112 -5.859 1.269 -0.283 H1 6NK 16 6NK H2 H2 H 0 1 N N N 7.630 16.706 89.686 -4.061 2.910 -0.400 H2 6NK 17 6NK H3 H3 H 0 1 N N N 12.604 18.501 88.627 -0.296 -0.797 0.278 H3 6NK 18 6NK H4 H4 H 0 1 N N N 12.106 18.057 91.421 -2.995 -1.878 0.281 H4 6NK 19 6NK H5 H5 H 0 1 N N N 9.501 17.342 95.215 -7.119 -0.047 -0.180 H5 6NK 20 6NK H6 H6 H 0 1 N N N 8.460 17.027 93.867 -7.640 -1.634 -0.003 H6 6NK 21 6NK H8 H8 H 0 1 N N N 12.078 17.761 86.119 1.277 2.538 -0.090 H8 6NK 22 6NK H9 H9 H 0 1 N N N 9.399 18.346 85.426 1.865 0.075 1.159 H9 6NK 23 6NK H10 H10 H 0 1 N N N 10.626 17.311 84.620 1.950 -0.156 -0.604 H10 6NK 24 6NK H11 H11 H 0 1 N N N 10.091 20.240 84.378 3.576 1.709 -0.770 H11 6NK 25 6NK H12 H12 H 0 1 N N N 11.800 19.698 84.284 3.491 1.939 0.993 H12 6NK 26 6NK N4 N5 N 0 1 N N N ? ? ? 4.434 0.168 0.372 N4 6NK 27 6NK C9 C11 C 0 1 N N N ? ? ? 5.783 0.699 0.127 C9 6NK 28 6NK C10 C12 C 0 1 N N N ? ? ? 6.815 -0.401 0.388 C10 6NK 29 6NK O1 O2 O 0 1 N N N ? ? ? 6.519 -1.531 -0.438 O1 6NK 30 6NK C14 C14 C 0 1 N N N ? ? ? 5.214 -2.074 -0.224 C14 6NK 31 6NK C15 C15 C 0 1 N N N ? ? ? 4.166 -0.991 -0.492 C15 6NK 32 6NK H7 H7 H 0 1 N N N ? ? ? 5.860 1.032 -0.908 H7 6NK 33 6NK H13 H13 H 0 1 N N N ? ? ? 5.970 1.540 0.795 H13 6NK 34 6NK H14 H14 H 0 1 N N N ? ? ? 7.812 -0.029 0.153 H14 6NK 35 6NK H15 H15 H 0 1 N N N ? ? ? 6.774 -0.696 1.437 H15 6NK 36 6NK H16 H16 H 0 1 N N N ? ? ? 5.053 -2.912 -0.903 H16 6NK 37 6NK H17 H17 H 0 1 N N N ? ? ? 5.127 -2.418 0.806 H17 6NK 38 6NK H18 H18 H 0 1 N N N ? ? ? 3.172 -1.384 -0.276 H18 6NK 39 6NK H19 H19 H 0 1 N N N ? ? ? 4.217 -0.685 -1.537 H19 6NK 40 # 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 6NK C7 C6 SING N N 1 6NK C6 N3 SING N N 2 6NK N3 C5 SING N N 3 6NK C5 N2 DOUB Y N 4 6NK C5 N5 SING Y N 5 6NK N2 C4 SING Y N 6 6NK N5 C12 SING Y N 7 6NK C4 C12 DOUB Y N 8 6NK C4 C3 SING Y N 9 6NK C12 C13 SING Y N 10 6NK C3 C2 DOUB Y N 11 6NK C13 C1 DOUB Y N 12 6NK C2 C1 SING Y N 13 6NK C1 C SING N N 14 6NK C O DOUB N N 15 6NK C N1 SING N N 16 6NK C2 H1 SING N N 17 6NK C3 H2 SING N N 18 6NK N5 H3 SING N N 19 6NK C13 H4 SING N N 20 6NK N1 H5 SING N N 21 6NK N1 H6 SING N N 22 6NK N3 H8 SING N N 23 6NK C6 H9 SING N N 24 6NK C6 H10 SING N N 25 6NK C7 H11 SING N N 26 6NK C7 H12 SING N N 27 6NK C7 N4 SING N N 28 6NK N4 C9 SING N N 29 6NK C9 C10 SING N N 30 6NK C10 O1 SING N N 31 6NK O1 C14 SING N N 32 6NK C14 C15 SING N N 33 6NK C15 N4 SING N N 34 6NK C9 H7 SING N N 35 6NK C9 H13 SING N N 36 6NK C10 H14 SING N N 37 6NK C10 H15 SING N N 38 6NK C14 H16 SING N N 39 6NK C14 H17 SING N N 40 6NK C15 H18 SING N N 41 6NK C15 H19 SING N N 42 # 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 6NK SMILES ACDLabs 12.01 "c3(C(=O)N)ccc1c(nc(n1)NCCN2CCOCC2)c3" 6NK InChI InChI 1.03 "InChI=1S/C14H19N5O2/c15-13(20)10-1-2-11-12(9-10)18-14(17-11)16-3-4-19-5-7-21-8-6-19/h1-2,9H,3-8H2,(H2,15,20)(H2,16,17,18)" 6NK InChIKey InChI 1.03 YAZZCCWYYDHQPD-UHFFFAOYSA-N 6NK SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1ccc2nc(NCCN3CCOCC3)[nH]c2c1" 6NK SMILES CACTVS 3.385 "NC(=O)c1ccc2nc(NCCN3CCOCC3)[nH]c2c1" 6NK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc2c(cc1C(=O)N)[nH]c(n2)NCCN3CCOCC3" 6NK SMILES "OpenEye OEToolkits" 2.0.4 "c1cc2c(cc1C(=O)N)[nH]c(n2)NCCN3CCOCC3" # 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 6NK "SYSTEMATIC NAME" ACDLabs 12.01 "2-{[2-(morpholin-4-yl)ethyl]amino}-1H-benzimidazole-6-carboxamide" 6NK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-(2-morpholin-4-ylethylamino)-3~{H}-benzimidazole-5-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 6NK "Create component" 2016-05-11 EBI 6NK "Initial release" 2017-05-24 RCSB #