data_50K # _chem_comp.id 50K _chem_comp.name "2-[6-(1-hydroxycyclohexyl)pyridin-2-yl]-1H-indole-5-carboximidamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H22 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-08 _chem_comp.pdbx_modified_date 2016-07-01 _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 334.415 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 50K _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 5CE1 _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 50K N1 N1 N 0 1 N N N 17.828 -10.926 23.221 7.362 1.118 -0.058 N1 50K 1 50K N3 N2 N 0 1 Y N N 16.341 -6.462 27.461 1.702 -1.989 -0.108 N3 50K 2 50K C4 C1 C 0 1 Y N N 15.490 -8.210 24.284 5.232 -0.801 -0.133 C4 50K 3 50K C5 C2 C 0 1 N N N 16.789 -10.074 23.217 6.055 1.548 0.019 C5 50K 4 50K C6 C3 C 0 1 Y N N 17.315 -8.080 26.384 2.598 0.064 0.021 C6 50K 5 50K C7 C4 C 0 1 Y N N 16.222 -7.222 26.352 2.896 -1.309 -0.095 C7 50K 6 50K C8 C5 C 0 1 Y N N 17.449 -6.837 28.152 0.656 -1.100 -0.005 C8 50K 7 50K C10 C6 C 0 1 Y N N 17.684 -6.060 29.417 -0.776 -1.466 0.009 C10 50K 8 50K C13 C7 C 0 1 Y N N 18.882 -5.679 31.490 -2.493 -3.134 -0.079 C13 50K 9 50K C15 C8 C 0 1 N N N 16.112 -3.086 31.013 -3.991 0.313 0.257 C15 50K 10 50K C17 C9 C 0 1 N N N 14.882 -1.521 32.512 -4.282 2.785 0.471 C17 50K 11 50K C20 C10 C 0 1 N N N 16.483 -1.931 30.073 -4.912 0.310 -0.965 C20 50K 12 50K O1 O1 O 0 1 N N N 14.811 -3.602 30.693 -4.769 0.119 1.440 O1 50K 13 50K C19 C11 C 0 1 N N N 15.421 -0.822 30.087 -5.934 1.441 -0.836 C19 50K 14 50K C18 C12 C 0 1 N N N 15.058 -0.370 31.508 -5.203 2.783 -0.751 C18 50K 15 50K C16 C13 C 0 1 N N N 16.026 -2.544 32.442 -3.260 1.654 0.342 C16 50K 16 50K C11 C14 C 0 1 Y N N 17.062 -4.245 30.827 -2.985 -0.801 0.130 C11 50K 17 50K N4 N3 N 0 1 Y N N 16.906 -4.985 29.700 -1.699 -0.516 0.114 N4 50K 18 50K C12 C15 C 0 1 Y N N 18.061 -4.580 31.752 -3.423 -2.109 0.037 C12 50K 19 50K C14 C16 C 0 1 Y N N 18.694 -6.424 30.319 -1.149 -2.807 -0.094 C14 50K 20 50K C1 C17 C 0 1 Y N N 15.300 -7.275 25.304 4.225 -1.720 -0.170 C1 50K 21 50K C9 C18 C 0 1 Y N N 18.141 -7.874 27.535 1.141 0.163 0.083 C9 50K 22 50K C2 C19 C 0 1 Y N N 17.493 -9.015 25.370 3.632 1.000 0.061 C2 50K 23 50K C3 C20 C 0 1 Y N N 16.580 -9.080 24.320 4.949 0.566 -0.019 C3 50K 24 50K N2 N4 N 0 1 N N N 15.971 -10.070 22.257 5.793 2.820 0.125 N2 50K 25 50K H1 H1 H 0 1 N N N 18.487 -10.908 23.973 7.557 0.172 -0.138 H1 50K 26 50K H2 H2 H 0 1 N N N 17.942 -11.578 22.472 8.086 1.763 -0.038 H2 50K 27 50K H3 H3 H 0 1 N N N 15.711 -5.735 27.732 1.609 -2.952 -0.183 H3 50K 28 50K H4 H4 H 0 1 N N N 14.790 -8.260 23.463 6.259 -1.131 -0.193 H4 50K 29 50K H5 H5 H 0 1 N N N 19.659 -5.953 32.188 -2.812 -4.163 -0.153 H5 50K 30 50K H6 H6 H 0 1 N N N 14.847 -1.100 33.528 -3.761 3.740 0.531 H6 50K 31 50K H7 H7 H 0 1 N N N 13.935 -2.036 32.295 -4.875 2.637 1.373 H7 50K 32 50K H8 H8 H 0 1 N N N 16.577 -2.321 29.049 -4.319 0.458 -1.867 H8 50K 33 50K H9 H9 H 0 1 N N N 17.446 -1.506 30.393 -5.433 -0.645 -1.025 H9 50K 34 50K H10 H10 H 0 1 N N N 14.598 -4.315 31.284 -5.261 -0.714 1.455 H10 50K 35 50K H11 H11 H 0 1 N N N 15.809 0.044 29.530 -6.590 1.440 -1.706 H11 50K 36 50K H12 H12 H 0 1 N N N 14.512 -1.198 29.594 -6.528 1.294 0.067 H12 50K 37 50K H13 H13 H 0 1 N N N 15.859 0.288 31.875 -5.931 3.588 -0.659 H13 50K 38 50K H14 H14 H 0 1 N N N 14.114 0.193 31.460 -4.609 2.930 -1.653 H14 50K 39 50K H15 H15 H 0 1 N N N 15.827 -3.370 33.140 -2.604 1.656 1.212 H15 50K 40 50K H16 H16 H 0 1 N N N 16.975 -2.057 32.711 -2.667 1.802 -0.561 H16 50K 41 50K H17 H17 H 0 1 N N N 18.193 -3.998 32.652 -4.480 -2.332 0.056 H17 50K 42 50K H18 H18 H 0 1 N N N 19.325 -7.276 30.111 -0.399 -3.579 -0.184 H18 50K 43 50K H19 H19 H 0 1 N N N 14.454 -6.604 25.283 4.459 -2.771 -0.259 H19 50K 44 50K H20 H20 H 0 1 N N N 19.045 -8.380 27.838 0.561 1.070 0.173 H20 50K 45 50K H21 H21 H 0 1 N N N 18.337 -9.689 25.397 3.410 2.053 0.157 H21 50K 46 50K H22 H22 H 0 1 N N N 15.264 -9.372 22.370 4.873 3.123 0.179 H22 50K 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 50K N2 C5 DOUB N N 1 50K C5 N1 SING N N 2 50K C5 C3 SING N N 3 50K C4 C3 DOUB Y N 4 50K C4 C1 SING Y N 5 50K C3 C2 SING Y N 6 50K C1 C7 DOUB Y N 7 50K C2 C6 DOUB Y N 8 50K C7 C6 SING Y N 9 50K C7 N3 SING Y N 10 50K C6 C9 SING Y N 11 50K N3 C8 SING Y N 12 50K C9 C8 DOUB Y N 13 50K C8 C10 SING N N 14 50K C10 N4 DOUB Y N 15 50K C10 C14 SING Y N 16 50K N4 C11 SING Y N 17 50K C20 C19 SING N N 18 50K C20 C15 SING N N 19 50K C19 C18 SING N N 20 50K C14 C13 DOUB Y N 21 50K O1 C15 SING N N 22 50K C11 C15 SING N N 23 50K C11 C12 DOUB Y N 24 50K C15 C16 SING N N 25 50K C13 C12 SING Y N 26 50K C18 C17 SING N N 27 50K C16 C17 SING N N 28 50K N1 H1 SING N N 29 50K N1 H2 SING N N 30 50K N3 H3 SING N N 31 50K C4 H4 SING N N 32 50K C13 H5 SING N N 33 50K C17 H6 SING N N 34 50K C17 H7 SING N N 35 50K C20 H8 SING N N 36 50K C20 H9 SING N N 37 50K O1 H10 SING N N 38 50K C19 H11 SING N N 39 50K C19 H12 SING N N 40 50K C18 H13 SING N N 41 50K C18 H14 SING N N 42 50K C16 H15 SING N N 43 50K C16 H16 SING N N 44 50K C12 H17 SING N N 45 50K C14 H18 SING N N 46 50K C1 H19 SING N N 47 50K C9 H20 SING N N 48 50K C2 H21 SING N N 49 50K N2 H22 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 50K SMILES ACDLabs 12.01 "N/C(c4ccc3nc(c2nc(C1(CCCCC1)O)ccc2)cc3c4)=N" 50K InChI InChI 1.03 "InChI=1S/C20H22N4O/c21-19(22)13-7-8-15-14(11-13)12-17(23-15)16-5-4-6-18(24-16)20(25)9-2-1-3-10-20/h4-8,11-12,23,25H,1-3,9-10H2,(H3,21,22)" 50K InChIKey InChI 1.03 VXVYXKAPTSJLCT-UHFFFAOYSA-N 50K SMILES_CANONICAL CACTVS 3.385 "NC(=N)c1ccc2[nH]c(cc2c1)c3cccc(n3)C4(O)CCCCC4" 50K SMILES CACTVS 3.385 "NC(=N)c1ccc2[nH]c(cc2c1)c3cccc(n3)C4(O)CCCCC4" 50K SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "[H]/N=C(/c1ccc2c(c1)cc([nH]2)c3cccc(n3)C4(CCCCC4)O)\N" 50K SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(nc(c1)C2(CCCCC2)O)c3cc4cc(ccc4[nH]3)C(=N)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 50K "SYSTEMATIC NAME" ACDLabs 12.01 "2-[6-(1-hydroxycyclohexyl)pyridin-2-yl]-1H-indole-5-carboximidamide" 50K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[6-(1-oxidanylcyclohexyl)pyridin-2-yl]-1H-indole-5-carboximidamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 50K "Create component" 2015-07-08 RCSB 50K "Initial release" 2016-07-06 RCSB #