data_25G # _chem_comp.id 25G _chem_comp.name "N-[2-benzyl-4-(1H-tetrazol-5-yl)phenyl]-6-(cyclohexylmethyl)pyridine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H28 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-03-14 _chem_comp.pdbx_modified_date 2014-09-05 _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 452.551 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 25G _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 4P3H _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 25G C10 C1 C 0 1 Y N N 1.320 -36.279 -12.820 3.654 -3.650 -1.388 C10 25G 1 25G C17 C2 C 0 1 Y N N 1.467 -33.774 -18.419 -1.523 -0.899 0.305 C17 25G 2 25G C20 C3 C 0 1 Y N N 1.970 -34.497 -20.768 -3.767 -1.712 0.071 C20 25G 3 25G C21 C4 C 0 1 Y N N 1.640 -33.110 -21.179 -4.255 -0.460 0.447 C21 25G 4 25G C22 C5 C 0 1 Y N N 1.197 -32.050 -20.260 -3.365 0.572 0.746 C22 25G 5 25G C24 C6 C 0 1 Y N N -0.792 -31.317 -17.632 -0.657 2.178 -0.273 C24 25G 6 25G C26 C7 C 0 1 Y N N -1.285 -30.694 -16.361 -1.351 3.304 -0.674 C26 25G 7 25G C28 C8 C 0 1 Y N N -3.216 -31.883 -18.306 0.743 2.352 -2.208 C28 25G 8 25G C01 C9 C 0 1 N N N -5.151 -33.237 -14.143 4.891 2.118 -0.426 C01 25G 9 25G C02 C10 C 0 1 N N N -3.824 -32.915 -13.512 5.075 0.611 -0.229 C02 25G 10 25G C03 C11 C 0 1 N N N -2.690 -33.861 -13.910 4.559 0.211 1.154 C03 25G 11 25G C04 C12 C 0 1 N N N -3.112 -35.312 -13.690 5.345 0.965 2.229 C04 25G 12 25G C05 C13 C 0 1 N N N -4.456 -35.665 -14.304 5.161 2.471 2.033 C05 25G 13 25G C06 C14 C 0 1 N N N -5.565 -34.682 -13.943 5.677 2.872 0.649 C06 25G 14 25G C07 C15 C 0 1 N N N -1.425 -33.501 -13.155 4.742 -1.295 1.351 C07 25G 15 25G C08 C16 C 0 1 Y N N -0.289 -34.423 -13.459 3.877 -2.039 0.367 C08 25G 16 25G C09 C17 C 0 1 Y N N 0.234 -35.414 -12.487 4.454 -2.967 -0.485 C09 25G 17 25G C11 C18 C 0 1 Y N N 1.894 -36.228 -14.133 2.296 -3.372 -1.410 C11 25G 18 25G C12 C19 C 0 1 Y N N 1.366 -35.215 -15.048 1.785 -2.423 -0.528 C12 25G 19 25G N13 N1 N 0 1 Y N N 0.281 -34.358 -14.751 2.586 -1.791 0.321 N13 25G 20 25G C14 C20 C 0 1 N N N 1.933 -35.094 -16.407 0.337 -2.110 -0.543 C14 25G 21 25G O15 O1 O 0 1 N N N 2.870 -35.761 -16.745 -0.414 -2.747 -1.255 O15 25G 22 25G N16 N2 N 0 1 N N N 1.268 -34.095 -17.090 -0.146 -1.120 0.233 N16 25G 23 25G C18 C21 C 0 1 Y N N 1.075 -32.419 -18.854 -2.007 0.352 0.674 C18 25G 24 25G C19 C22 C 0 1 Y N N 1.886 -34.859 -19.339 -2.408 -1.928 0.001 C19 25G 25 25G C23 C23 C 0 1 N N N 0.656 -31.347 -17.881 -1.045 1.465 0.997 C23 25G 26 25G C25 C24 C 0 1 Y N N -2.752 -30.656 -16.080 -0.995 3.957 -1.839 C25 25G 27 25G C27 C25 C 0 1 Y N N -1.740 -31.921 -18.601 0.390 1.702 -1.040 C27 25G 28 25G C29 C26 C 0 1 Y N N -3.711 -31.249 -17.055 0.055 3.485 -2.603 C29 25G 29 25G C30 C27 C 0 1 Y N N 1.733 -32.734 -22.591 -5.714 -0.225 0.522 C30 25G 30 25G N31 N3 N 0 1 Y N N 2.200 -33.543 -23.538 -6.691 -1.128 0.257 N31 25G 31 25G N32 N4 N 0 1 Y N N 1.356 -31.562 -23.068 -6.310 0.897 0.866 N32 25G 32 25G N33 N5 N 0 1 Y N N 1.604 -31.595 -24.417 -7.586 0.759 0.828 N33 25G 33 25G N34 N6 N 0 1 Y N N 2.078 -32.816 -24.662 -7.897 -0.438 0.468 N34 25G 34 25G H101 H1 H 0 0 N N N 1.708 -36.969 -12.086 4.080 -4.378 -2.063 H101 25G 35 25G H201 H2 H 0 0 N N N 2.267 -35.231 -21.503 -4.454 -2.511 -0.165 H201 25G 36 25G H221 H3 H 0 0 N N N 0.974 -31.052 -20.608 -3.740 1.543 1.037 H221 25G 37 25G H261 H4 H 0 0 N N N -0.585 -30.275 -15.653 -2.172 3.673 -0.077 H261 25G 38 25G H281 H5 H 0 0 N N N -3.917 -32.317 -19.004 1.563 1.983 -2.805 H281 25G 39 25G H012 H6 H 0 0 N N N -5.084 -33.037 -15.223 5.259 2.403 -1.411 H012 25G 40 25G H011 H7 H 0 0 N N N -5.918 -32.587 -13.697 3.834 2.368 -0.346 H011 25G 41 25G H021 H8 H 0 0 N N N -3.541 -31.894 -13.808 4.515 0.074 -0.995 H021 25G 42 25G H022 H9 H 0 0 N N N -3.942 -32.960 -12.419 6.133 0.361 -0.309 H022 25G 43 25G H031 H10 H 0 0 N N N -2.497 -33.724 -14.984 3.501 0.462 1.235 H031 25G 44 25G H042 H11 H 0 0 N N N -3.168 -35.495 -12.607 4.977 0.680 3.215 H042 25G 45 25G H041 H12 H 0 0 N N N -2.347 -35.966 -14.134 6.402 0.714 2.149 H041 25G 46 25G H051 H13 H 0 0 N N N -4.748 -36.665 -13.951 4.103 2.722 2.113 H051 25G 47 25G H052 H14 H 0 0 N N N -4.346 -35.680 -15.398 5.721 3.008 2.799 H052 25G 48 25G H061 H15 H 0 0 N N N -6.440 -34.889 -14.577 6.735 2.621 0.569 H061 25G 49 25G H062 H16 H 0 0 N N N -5.835 -34.828 -12.887 5.546 3.945 0.509 H062 25G 50 25G H071 H17 H 0 0 N N N -1.131 -32.477 -13.430 5.787 -1.558 1.187 H071 25G 51 25G H072 H18 H 0 0 N N N -1.635 -33.545 -12.076 4.454 -1.567 2.366 H072 25G 52 25G H091 H19 H 0 0 N N N -0.216 -35.483 -11.508 5.516 -3.158 -0.445 H091 25G 53 25G H111 H20 H 0 0 N N N 2.680 -36.906 -14.433 1.644 -3.885 -2.102 H111 25G 54 25G H161 H21 H 0 0 N N N 0.590 -33.563 -16.583 0.462 -0.561 0.741 H161 25G 55 25G H191 H22 H 0 0 N N N 2.116 -35.853 -18.985 -2.029 -2.896 -0.290 H191 25G 56 25G H232 H23 H 0 0 N N N 1.170 -31.524 -16.925 -0.153 1.051 1.468 H232 25G 57 25G H231 H24 H 0 0 N N N 0.960 -30.371 -18.286 -1.521 2.171 1.678 H231 25G 58 25G H251 H25 H 0 0 N N N -3.117 -30.200 -15.172 -1.538 4.837 -2.152 H251 25G 59 25G H271 H26 H 0 0 N N N -1.376 -32.382 -19.507 0.927 0.817 -0.732 H271 25G 60 25G H291 H27 H 0 0 N N N -4.771 -31.218 -16.852 0.331 3.993 -3.515 H291 25G 61 25G H1 H28 H 0 1 N N N 2.557 -34.472 -23.438 -6.580 -2.051 -0.020 H1 25G 62 # 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 25G N34 N33 DOUB Y N 1 25G N34 N31 SING Y N 2 25G N33 N32 SING Y N 3 25G N31 C30 SING Y N 4 25G N32 C30 DOUB Y N 5 25G C30 C21 SING N N 6 25G C21 C20 DOUB Y N 7 25G C21 C22 SING Y N 8 25G C20 C19 SING Y N 9 25G C22 C18 DOUB Y N 10 25G C19 C17 DOUB Y N 11 25G C18 C17 SING Y N 12 25G C18 C23 SING N N 13 25G C27 C28 DOUB Y N 14 25G C27 C24 SING Y N 15 25G C17 N16 SING N N 16 25G C28 C29 SING Y N 17 25G C23 C24 SING N N 18 25G C24 C26 DOUB Y N 19 25G N16 C14 SING N N 20 25G C29 C25 DOUB Y N 21 25G O15 C14 DOUB N N 22 25G C14 C12 SING N N 23 25G C26 C25 SING Y N 24 25G C12 N13 DOUB Y N 25 25G C12 C11 SING Y N 26 25G N13 C08 SING Y N 27 25G C05 C06 SING N N 28 25G C05 C04 SING N N 29 25G C01 C06 SING N N 30 25G C01 C02 SING N N 31 25G C11 C10 DOUB Y N 32 25G C03 C04 SING N N 33 25G C03 C02 SING N N 34 25G C03 C07 SING N N 35 25G C08 C07 SING N N 36 25G C08 C09 DOUB Y N 37 25G C10 C09 SING Y N 38 25G C10 H101 SING N N 39 25G C20 H201 SING N N 40 25G C22 H221 SING N N 41 25G C26 H261 SING N N 42 25G C28 H281 SING N N 43 25G C01 H012 SING N N 44 25G C01 H011 SING N N 45 25G C02 H021 SING N N 46 25G C02 H022 SING N N 47 25G C03 H031 SING N N 48 25G C04 H042 SING N N 49 25G C04 H041 SING N N 50 25G C05 H051 SING N N 51 25G C05 H052 SING N N 52 25G C06 H061 SING N N 53 25G C06 H062 SING N N 54 25G C07 H071 SING N N 55 25G C07 H072 SING N N 56 25G C09 H091 SING N N 57 25G C11 H111 SING N N 58 25G N16 H161 SING N N 59 25G C19 H191 SING N N 60 25G C23 H232 SING N N 61 25G C23 H231 SING N N 62 25G C25 H251 SING N N 63 25G C27 H271 SING N N 64 25G C29 H291 SING N N 65 25G N31 H1 SING N N 66 # 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 25G SMILES ACDLabs 12.01 "O=C(c1nc(ccc1)CC2CCCCC2)Nc4c(cc(c3nnnn3)cc4)Cc5ccccc5" 25G InChI InChI 1.03 "InChI=1S/C27H28N6O/c34-27(25-13-7-12-23(28-25)17-20-10-5-2-6-11-20)29-24-15-14-21(26-30-32-33-31-26)18-22(24)16-19-8-3-1-4-9-19/h1,3-4,7-9,12-15,18,20H,2,5-6,10-11,16-17H2,(H,29,34)(H,30,31,32,33)" 25G InChIKey InChI 1.03 DXIJKKFLXBIMCT-UHFFFAOYSA-N 25G SMILES_CANONICAL CACTVS 3.385 "O=C(Nc1ccc(cc1Cc2ccccc2)c3[nH]nnn3)c4cccc(CC5CCCCC5)n4" 25G SMILES CACTVS 3.385 "O=C(Nc1ccc(cc1Cc2ccccc2)c3[nH]nnn3)c4cccc(CC5CCCCC5)n4" 25G SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)Cc2cc(ccc2NC(=O)c3cccc(n3)CC4CCCCC4)c5[nH]nnn5" 25G SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)Cc2cc(ccc2NC(=O)c3cccc(n3)CC4CCCCC4)c5[nH]nnn5" # 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 25G "SYSTEMATIC NAME" ACDLabs 12.01 "N-[2-benzyl-4-(1H-tetrazol-5-yl)phenyl]-6-(cyclohexylmethyl)pyridine-2-carboxamide" 25G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "6-(cyclohexylmethyl)-N-[2-(phenylmethyl)-4-(1H-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 25G "Create component" 2014-03-14 RCSB 25G "Initial release" 2014-07-23 RCSB 25G "Modify descriptor" 2014-09-05 RCSB #