data_8N7 # _chem_comp.id 8N7 _chem_comp.name "6-(cyclohexylmethyl)-N-{2-[(oxan-4-yl)oxy]-4-(1H-tetrazol-5-yl)phenyl}pyridine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H30 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-21 _chem_comp.pdbx_modified_date 2017-03-10 _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 462.544 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8N7 _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 5UVP _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 8N7 C10 C1 C 0 1 N N N -1.451 -32.775 -12.900 5.284 0.052 0.701 C10 8N7 1 8N7 C13 C2 C 0 1 N N N -5.116 -32.012 -13.874 5.620 2.548 -2.211 C13 8N7 2 8N7 C15 C3 C 0 1 N N N -4.696 -34.354 -14.276 3.297 1.629 -2.196 C15 8N7 3 8N7 C17 C4 C 0 1 Y N N 0.602 -33.052 -18.557 -0.897 -1.268 -0.097 C17 8N7 4 8N7 C20 C5 C 0 1 N N N -1.548 -30.857 -17.587 -1.789 2.099 1.060 C20 8N7 5 8N7 C21 C6 C 0 1 N N N -1.733 -29.753 -16.610 -1.113 2.950 2.140 C21 8N7 6 8N7 C22 C7 C 0 1 N N N -3.167 -29.448 -16.310 -1.934 4.223 2.363 C22 8N7 7 8N7 C24 C8 C 0 1 N N N -3.832 -30.426 -18.410 -2.718 4.206 0.097 C24 8N7 8 8N7 C26 C9 C 0 1 Y N N 0.310 -31.372 -20.271 -3.000 -0.120 0.106 C26 8N7 9 8N7 C28 C10 C 0 1 Y N N 1.094 -33.615 -20.877 -2.914 -2.357 -0.802 C28 8N7 10 8N7 N01 N1 N 0 1 N N N 0.483 -33.412 -17.168 0.491 -1.286 0.071 N01 8N7 11 8N7 C02 C11 C 0 1 N N N 1.270 -34.453 -16.493 1.115 -2.436 0.395 C02 8N7 12 8N7 O03 O1 O 0 1 N N N 2.123 -35.113 -17.045 0.483 -3.471 0.469 O03 8N7 13 8N7 C04 C12 C 0 1 Y N N 0.910 -34.637 -15.058 2.572 -2.437 0.661 C04 8N7 14 8N7 N05 N2 N 0 1 Y N N 0.002 -33.764 -14.589 3.258 -1.303 0.578 N05 8N7 15 8N7 C06 C13 C 0 1 Y N N -0.431 -33.810 -13.336 4.552 -1.262 0.807 C06 8N7 16 8N7 C07 C14 C 0 1 Y N N 0.051 -34.795 -12.453 5.253 -2.408 1.145 C07 8N7 17 8N7 C08 C15 C 0 1 Y N N 1.035 -35.770 -12.913 4.576 -3.614 1.242 C08 8N7 18 8N7 C09 C16 C 0 1 Y N N 1.459 -35.681 -14.251 3.211 -3.628 1.001 C09 8N7 19 8N7 C11 C17 C 0 1 N N N -2.689 -32.842 -13.838 5.032 0.665 -0.678 C11 8N7 20 8N7 C12 C18 C 0 1 N N N -3.666 -31.780 -13.403 5.872 1.935 -0.833 C12 8N7 21 8N7 C14 C19 C 0 1 N N N -5.206 -33.091 -14.892 4.137 2.898 -2.351 C14 8N7 22 8N7 C16 C20 C 0 1 N N N -3.217 -34.249 -13.867 3.549 1.015 -0.817 C16 8N7 23 8N7 C18 C21 C 0 1 Y N N 0.227 -31.767 -18.916 -1.628 -0.138 0.272 C18 8N7 24 8N7 O19 O2 O 0 1 N N N -0.183 -30.829 -17.951 -0.992 0.944 0.794 O19 8N7 25 8N7 O23 O3 O 0 1 N N N -3.966 -29.265 -17.518 -2.052 4.935 1.130 O23 8N7 26 8N7 C25 C22 C 0 1 N N N -2.402 -30.698 -18.763 -1.929 2.933 -0.218 C25 8N7 27 8N7 C27 C23 C 0 1 Y N N 0.736 -32.281 -21.238 -3.651 -1.232 -0.430 C27 8N7 28 8N7 C29 C24 C 0 1 Y N N 1.026 -34.003 -19.553 -1.545 -2.372 -0.635 C29 8N7 29 8N7 C30 C25 C 0 1 Y N N 0.785 -31.814 -22.709 -5.119 -1.216 -0.610 C30 8N7 30 8N7 N31 N3 N 0 1 Y N N 1.099 -32.589 -23.788 -5.880 -2.216 -1.120 N31 8N7 31 8N7 N32 N4 N 0 1 Y N N 1.009 -31.805 -24.893 -7.199 -1.730 -1.086 N32 8N7 32 8N7 N33 N5 N 0 1 Y N N 0.625 -30.525 -24.494 -7.147 -0.543 -0.588 N33 8N7 33 8N7 N34 N6 N 0 1 Y N N 0.482 -30.532 -23.156 -5.935 -0.231 -0.299 N34 8N7 34 8N7 H102 H1 H 0 0 N N N -1.003 -31.772 -12.955 4.923 0.732 1.472 H102 8N7 35 8N7 H101 H2 H 0 0 N N N -1.763 -32.981 -11.865 6.352 -0.116 0.834 H101 8N7 36 8N7 H132 H3 H 0 0 N N N -5.501 -31.079 -14.311 6.219 3.452 -2.322 H132 8N7 37 8N7 H131 H4 H 0 0 N N N -5.731 -32.291 -13.006 5.898 1.832 -2.984 H131 8N7 38 8N7 H152 H5 H 0 0 N N N -5.295 -34.578 -13.381 2.240 1.878 -2.295 H152 8N7 39 8N7 H151 H6 H 0 0 N N N -4.804 -35.171 -15.004 3.575 0.913 -2.969 H151 8N7 40 8N7 H201 H7 H 0 0 N N N -1.785 -31.812 -17.094 -2.776 1.791 1.403 H201 8N7 41 8N7 H212 H8 H 0 0 N N N -1.234 -30.033 -15.671 -1.060 2.384 3.069 H212 8N7 42 8N7 H211 H9 H 0 0 N N N -1.263 -28.846 -17.018 -0.107 3.218 1.816 H211 8N7 43 8N7 H221 H10 H 0 0 N N N -3.214 -28.525 -15.713 -2.927 3.957 2.725 H221 8N7 44 8N7 H222 H11 H 0 0 N N N -3.591 -30.281 -15.730 -1.435 4.853 3.100 H222 8N7 45 8N7 H242 H12 H 0 0 N N N -4.395 -30.231 -19.334 -3.721 3.940 0.429 H242 8N7 46 8N7 H241 H13 H 0 0 N N N -4.248 -31.311 -17.907 -2.784 4.824 -0.799 H241 8N7 47 8N7 H261 H14 H 0 0 N N N 0.043 -30.365 -20.557 -3.568 0.754 0.391 H261 8N7 48 8N7 H281 H15 H 0 0 N N N 1.416 -34.316 -21.633 -3.416 -3.217 -1.221 H281 8N7 49 8N7 H011 H16 H 0 0 N N N -0.188 -32.914 -16.619 1.004 -0.472 -0.047 H011 8N7 50 8N7 H071 H17 H 0 0 N N N -0.308 -34.829 -11.435 6.316 -2.363 1.330 H071 8N7 51 8N7 H081 H18 H 0 0 N N N 1.423 -36.531 -12.251 5.100 -4.522 1.503 H081 8N7 52 8N7 H091 H19 H 0 0 N N N 2.177 -36.379 -14.656 2.652 -4.549 1.072 H091 8N7 53 8N7 H111 H20 H 0 0 N N N -2.345 -32.589 -14.852 5.310 -0.051 -1.451 H111 8N7 54 8N7 H121 H21 H 0 0 N N N -3.325 -30.814 -13.805 6.928 1.685 -0.733 H121 8N7 55 8N7 H122 H22 H 0 0 N N N -3.664 -31.741 -12.304 5.594 2.651 -0.060 H122 8N7 56 8N7 H141 H23 H 0 0 N N N -4.594 -32.830 -15.768 3.859 3.615 -1.578 H141 8N7 57 8N7 H142 H24 H 0 0 N N N -6.253 -33.224 -15.203 3.958 3.335 -3.333 H142 8N7 58 8N7 H162 H25 H 0 0 N N N -3.105 -34.681 -12.862 3.270 1.732 -0.044 H162 8N7 59 8N7 H161 H26 H 0 0 N N N -2.618 -34.829 -14.585 2.950 0.111 -0.707 H161 8N7 60 8N7 H252 H27 H 0 0 N N N -2.357 -31.622 -19.358 -0.939 3.200 -0.589 H252 8N7 61 8N7 H251 H28 H 0 0 N N N -2.022 -29.857 -19.362 -2.458 2.354 -0.974 H251 8N7 62 8N7 H291 H29 H 0 0 N N N 1.288 -35.011 -19.267 -0.976 -3.243 -0.923 H291 8N7 63 8N7 H1 H30 H 0 1 N N N 1.349 -33.557 -23.768 -5.579 -3.081 -1.440 H1 8N7 64 # 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 8N7 N32 N33 DOUB Y N 1 8N7 N32 N31 SING Y N 2 8N7 N33 N34 SING Y N 3 8N7 N31 C30 SING Y N 4 8N7 N34 C30 DOUB Y N 5 8N7 C30 C27 SING N N 6 8N7 C27 C28 DOUB Y N 7 8N7 C27 C26 SING Y N 8 8N7 C28 C29 SING Y N 9 8N7 C26 C18 DOUB Y N 10 8N7 C29 C17 DOUB Y N 11 8N7 C18 C17 SING Y N 12 8N7 C18 O19 SING N N 13 8N7 C25 C24 SING N N 14 8N7 C25 C20 SING N N 15 8N7 C17 N01 SING N N 16 8N7 C24 O23 SING N N 17 8N7 O19 C20 SING N N 18 8N7 C20 C21 SING N N 19 8N7 O23 C22 SING N N 20 8N7 N01 C02 SING N N 21 8N7 O03 C02 DOUB N N 22 8N7 C21 C22 SING N N 23 8N7 C02 C04 SING N N 24 8N7 C04 N05 DOUB Y N 25 8N7 C04 C09 SING Y N 26 8N7 C14 C15 SING N N 27 8N7 C14 C13 SING N N 28 8N7 N05 C06 SING Y N 29 8N7 C15 C16 SING N N 30 8N7 C09 C08 DOUB Y N 31 8N7 C13 C12 SING N N 32 8N7 C16 C11 SING N N 33 8N7 C11 C12 SING N N 34 8N7 C11 C10 SING N N 35 8N7 C06 C10 SING N N 36 8N7 C06 C07 DOUB Y N 37 8N7 C08 C07 SING Y N 38 8N7 C10 H102 SING N N 39 8N7 C10 H101 SING N N 40 8N7 C13 H132 SING N N 41 8N7 C13 H131 SING N N 42 8N7 C15 H152 SING N N 43 8N7 C15 H151 SING N N 44 8N7 C20 H201 SING N N 45 8N7 C21 H212 SING N N 46 8N7 C21 H211 SING N N 47 8N7 C22 H221 SING N N 48 8N7 C22 H222 SING N N 49 8N7 C24 H242 SING N N 50 8N7 C24 H241 SING N N 51 8N7 C26 H261 SING N N 52 8N7 C28 H281 SING N N 53 8N7 N01 H011 SING N N 54 8N7 C07 H071 SING N N 55 8N7 C08 H081 SING N N 56 8N7 C09 H091 SING N N 57 8N7 C11 H111 SING N N 58 8N7 C12 H121 SING N N 59 8N7 C12 H122 SING N N 60 8N7 C14 H141 SING N N 61 8N7 C14 H142 SING N N 62 8N7 C16 H162 SING N N 63 8N7 C16 H161 SING N N 64 8N7 C25 H252 SING N N 65 8N7 C25 H251 SING N N 66 8N7 C29 H291 SING N N 67 8N7 N31 H1 SING N N 68 # 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 8N7 SMILES ACDLabs 12.01 "C(c4nc(C(Nc1c(cc(cc1)c2nnnn2)OC3CCOCC3)=O)ccc4)C5CCCCC5" 8N7 InChI InChI 1.03 "InChI=1S/C25H30N6O3/c32-25(22-8-4-7-19(26-22)15-17-5-2-1-3-6-17)27-21-10-9-18(24-28-30-31-29-24)16-23(21)34-20-11-13-33-14-12-20/h4,7-10,16-17,20H,1-3,5-6,11-15H2,(H,27,32)(H,28,29,30,31)" 8N7 InChIKey InChI 1.03 TYBWDMQVDBFQCS-UHFFFAOYSA-N 8N7 SMILES_CANONICAL CACTVS 3.385 "O=C(Nc1ccc(cc1OC2CCOCC2)c3[nH]nnn3)c4cccc(CC5CCCCC5)n4" 8N7 SMILES CACTVS 3.385 "O=C(Nc1ccc(cc1OC2CCOCC2)c3[nH]nnn3)c4cccc(CC5CCCCC5)n4" 8N7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(nc(c1)C(=O)Nc2ccc(cc2OC3CCOCC3)c4[nH]nnn4)CC5CCCCC5" 8N7 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(nc(c1)C(=O)Nc2ccc(cc2OC3CCOCC3)c4[nH]nnn4)CC5CCCCC5" # 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 8N7 "SYSTEMATIC NAME" ACDLabs 12.01 "6-(cyclohexylmethyl)-N-{2-[(oxan-4-yl)oxy]-4-(1H-tetrazol-5-yl)phenyl}pyridine-2-carboxamide" 8N7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-(cyclohexylmethyl)-~{N}-[2-(oxan-4-yloxy)-4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]pyridine-2-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 8N7 "Create component" 2017-02-21 RCSB 8N7 "Initial release" 2017-03-15 RCSB #