data_2C6 # _chem_comp.id 2C6 _chem_comp.name "3-[(4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]-N-[trans-4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H25 N5 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-19 _chem_comp.pdbx_modified_date 2013-12-20 _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 475.563 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2C6 _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 4MSG _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 2C6 N1 N1 N 0 1 N N N -1.039 43.035 29.975 7.735 -1.182 0.364 N1 2C6 1 2C6 C9 C9 C 0 1 N N N 0.256 42.560 29.924 8.675 -0.208 0.360 C9 2C6 2 2C6 O1 O1 O 0 1 N N N 0.609 41.587 30.572 9.854 -0.468 0.510 O1 2C6 3 2C6 C10 C10 C 0 1 Y N N 1.214 43.259 29.093 8.217 1.174 0.166 C10 2C6 4 2C6 C11 C11 C 0 1 Y N N 2.598 42.849 28.906 9.106 2.248 0.145 C11 2C6 5 2C6 C15 C15 C 0 1 Y N N 3.477 43.606 28.004 8.627 3.516 -0.039 C15 2C6 6 2C6 C16 C16 C 0 1 Y N N 2.958 44.780 27.268 7.267 3.743 -0.205 C16 2C6 7 2C6 C17 C17 C 0 1 Y N N 1.568 45.197 27.447 6.374 2.710 -0.189 C17 2C6 8 2C6 C7 C7 C 0 1 Y N N 0.669 44.446 28.332 6.832 1.402 -0.003 C7 2C6 9 2C6 N2 N2 N 0 1 N N N -0.674 44.803 28.493 5.986 0.353 0.020 N2 2C6 10 2C6 C8 C8 C 0 1 N N N -1.504 44.118 29.262 6.417 -0.873 0.189 C8 2C6 11 2C6 S1 S1 S 0 1 N N N -3.233 44.500 29.394 5.238 -2.182 0.205 S1 2C6 12 2C6 C18 C18 C 0 1 Y N N -9.015 39.762 27.102 -5.293 -0.073 -0.227 C18 2C6 13 2C6 N4 N4 N 0 1 Y N N -8.564 38.609 26.627 -5.424 0.995 -0.963 N4 2C6 14 2C6 N5 N5 N 0 1 Y N N -9.447 37.581 26.776 -6.642 1.406 -0.911 N5 2C6 15 2C6 C19 C19 C 0 1 Y N N -10.506 38.218 27.398 -7.335 0.607 -0.134 C19 2C6 16 2C6 C20 C20 C 0 1 Y N N -11.798 37.618 27.854 -8.773 0.729 0.191 C20 2C6 17 2C6 O2 O2 O 0 1 Y N N -10.228 39.549 27.589 -6.494 -0.348 0.310 O2 2C6 18 2C6 C21 C21 C 0 1 Y N N -12.053 36.170 27.707 -9.380 -0.195 1.042 C21 2C6 19 2C6 C22 C22 C 0 1 Y N N -13.303 35.580 28.164 -10.721 -0.075 1.341 C22 2C6 20 2C6 C23 C23 C 0 1 Y N N -14.327 36.416 28.771 -11.465 0.958 0.798 C23 2C6 21 2C6 C24 C24 C 0 1 Y N N -14.107 37.855 28.932 -10.869 1.877 -0.047 C24 2C6 22 2C6 C25 C25 C 0 1 Y N N -12.843 38.454 28.472 -9.527 1.772 -0.349 C25 2C6 23 2C6 C1 C1 C 0 1 N N N -6.290 42.244 28.043 -2.232 -2.178 -1.158 C1 2C6 24 2C6 C2 C2 C 0 1 N N N -5.960 42.701 26.621 -1.169 -1.275 -0.528 C2 2C6 25 2C6 C3 C3 C 0 1 N N N -7.183 42.789 25.705 -1.673 -0.757 0.821 C3 2C6 26 2C6 C4 C4 C 0 1 N N N -8.014 41.510 25.716 -2.961 0.042 0.610 C4 2C6 27 2C6 C5 C5 C 0 1 N N N -8.372 41.064 27.134 -4.024 -0.860 -0.020 C5 2C6 28 2C6 C6 C6 C 0 1 N N N -7.184 40.990 28.096 -3.520 -1.378 -1.368 C6 2C6 29 2C6 C12 C12 C 0 1 N N N -3.503 45.799 28.146 3.714 -1.237 -0.044 C12 2C6 30 2C6 C13 C13 C 0 1 N N N -3.304 45.306 26.681 2.519 -2.192 -0.066 C13 2C6 31 2C6 C14 C14 C 0 1 N N N -3.992 43.955 26.537 1.251 -1.405 -0.273 C14 2C6 32 2C6 O3 O3 O 0 1 N N N -3.321 42.947 26.353 1.298 -0.199 -0.391 O3 2C6 33 2C6 N3 N3 N 0 1 N N N -5.336 43.998 26.664 0.064 -2.041 -0.327 N3 2C6 34 2C6 H1 H1 H 0 1 N N N -1.685 42.559 30.572 8.000 -2.107 0.489 H1 2C6 35 2C6 H2 H2 H 0 1 N N N 2.980 41.986 29.432 10.165 2.080 0.274 H2 2C6 36 2C6 H3 H3 H 0 1 N N N 4.506 43.304 27.878 9.314 4.349 -0.055 H3 2C6 37 2C6 H4 H4 H 0 1 N N N 3.605 45.328 26.599 6.910 4.753 -0.349 H4 2C6 38 2C6 H5 H5 H 0 1 N N N 1.199 46.066 26.923 5.319 2.901 -0.319 H5 2C6 39 2C6 H6 H6 H 0 1 N N N -11.301 35.540 27.254 -8.801 -1.002 1.465 H6 2C6 40 2C6 H7 H7 H 0 1 N N N -13.470 34.519 28.052 -11.193 -0.790 1.999 H7 2C6 41 2C6 H8 H8 H 0 1 N N N -15.254 35.973 29.105 -12.514 1.047 1.035 H8 2C6 42 2C6 H9 H9 H 0 1 N N N -14.868 38.473 29.386 -11.455 2.681 -0.467 H9 2C6 43 2C6 H10 H10 H 0 1 N N N -12.680 39.515 28.588 -9.062 2.493 -1.005 H10 2C6 44 2C6 H11 H11 H 0 1 N N N -5.347 42.021 28.564 -1.873 -2.547 -2.118 H11 2C6 45 2C6 H12 H12 H 0 1 N N N -6.810 43.064 28.560 -2.432 -3.020 -0.496 H12 2C6 46 2C6 H13 H13 H 0 1 N N N -5.258 41.976 26.184 -0.970 -0.433 -1.189 H13 2C6 47 2C6 H14 H14 H 0 1 N N N -6.841 42.979 24.677 -1.873 -1.600 1.482 H14 2C6 48 2C6 H15 H15 H 0 1 N N N -7.816 43.624 26.041 -0.916 -0.115 1.269 H15 2C6 49 2C6 H16 H16 H 0 1 N N N -8.944 41.687 25.155 -3.320 0.411 1.571 H16 2C6 50 2C6 H17 H17 H 0 1 N N N -7.438 40.710 25.228 -2.761 0.885 -0.051 H17 2C6 51 2C6 H18 H18 H 0 1 N N N -9.085 41.796 27.542 -4.224 -1.703 0.642 H18 2C6 52 2C6 H19 H19 H 0 1 N N N -7.568 40.876 29.120 -3.320 -0.535 -2.029 H19 2C6 53 2C6 H20 H20 H 0 1 N N N -6.574 40.113 27.834 -4.277 -2.021 -1.817 H20 2C6 54 2C6 H21 H21 H 0 1 N N N -2.794 46.618 28.337 3.593 -0.522 0.770 H21 2C6 55 2C6 H22 H22 H 0 1 N N N -4.532 46.173 28.250 3.769 -0.702 -0.992 H22 2C6 56 2C6 H23 H23 H 0 1 N N N -2.230 45.202 26.465 2.640 -2.907 -0.880 H23 2C6 57 2C6 H24 H24 H 0 1 N N N -3.750 46.028 25.981 2.464 -2.727 0.882 H24 2C6 58 2C6 H25 H25 H 0 1 N N N -5.849 44.849 26.777 0.026 -3.005 -0.232 H25 2C6 59 # 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 2C6 C3 C4 SING N N 1 2C6 C3 C2 SING N N 2 2C6 C4 C5 SING N N 3 2C6 O3 C14 DOUB N N 4 2C6 C14 N3 SING N N 5 2C6 C14 C13 SING N N 6 2C6 C2 N3 SING N N 7 2C6 C2 C1 SING N N 8 2C6 N4 N5 SING Y N 9 2C6 N4 C18 DOUB Y N 10 2C6 C13 C12 SING N N 11 2C6 N5 C19 DOUB Y N 12 2C6 C18 C5 SING N N 13 2C6 C18 O2 SING Y N 14 2C6 C5 C6 SING N N 15 2C6 C16 C17 DOUB Y N 16 2C6 C16 C15 SING Y N 17 2C6 C19 O2 SING Y N 18 2C6 C19 C20 SING N N 19 2C6 C17 C7 SING Y N 20 2C6 C21 C20 DOUB Y N 21 2C6 C21 C22 SING Y N 22 2C6 C20 C25 SING Y N 23 2C6 C15 C11 DOUB Y N 24 2C6 C1 C6 SING N N 25 2C6 C12 S1 SING N N 26 2C6 C22 C23 DOUB Y N 27 2C6 C7 N2 SING N N 28 2C6 C7 C10 DOUB Y N 29 2C6 C25 C24 DOUB Y N 30 2C6 N2 C8 DOUB N N 31 2C6 C23 C24 SING Y N 32 2C6 C11 C10 SING Y N 33 2C6 C10 C9 SING N N 34 2C6 C8 S1 SING N N 35 2C6 C8 N1 SING N N 36 2C6 C9 N1 SING N N 37 2C6 C9 O1 DOUB N N 38 2C6 N1 H1 SING N N 39 2C6 C11 H2 SING N N 40 2C6 C15 H3 SING N N 41 2C6 C16 H4 SING N N 42 2C6 C17 H5 SING N N 43 2C6 C21 H6 SING N N 44 2C6 C22 H7 SING N N 45 2C6 C23 H8 SING N N 46 2C6 C24 H9 SING N N 47 2C6 C25 H10 SING N N 48 2C6 C1 H11 SING N N 49 2C6 C1 H12 SING N N 50 2C6 C2 H13 SING N N 51 2C6 C3 H14 SING N N 52 2C6 C3 H15 SING N N 53 2C6 C4 H16 SING N N 54 2C6 C4 H17 SING N N 55 2C6 C5 H18 SING N N 56 2C6 C6 H19 SING N N 57 2C6 C6 H20 SING N N 58 2C6 C12 H21 SING N N 59 2C6 C12 H22 SING N N 60 2C6 C13 H23 SING N N 61 2C6 C13 H24 SING N N 62 2C6 N3 H25 SING N N 63 # 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 2C6 SMILES ACDLabs 12.01 "O=C4c5ccccc5N=C(SCCC(=O)NC3CCC(c1nnc(o1)c2ccccc2)CC3)N4" 2C6 InChI InChI 1.03 "InChI=1S/C25H25N5O3S/c31-21(14-15-34-25-27-20-9-5-4-8-19(20)22(32)28-25)26-18-12-10-17(11-13-18)24-30-29-23(33-24)16-6-2-1-3-7-16/h1-9,17-18H,10-15H2,(H,26,31)(H,27,28,32)/t17-,18-" 2C6 InChIKey InChI 1.03 IOMJPRIMVDNEHH-IYARVYRRSA-N 2C6 SMILES_CANONICAL CACTVS 3.385 "O=C(CCSC1=Nc2ccccc2C(=O)N1)N[C@H]3CC[C@@H](CC3)c4oc(nn4)c5ccccc5" 2C6 SMILES CACTVS 3.385 "O=C(CCSC1=Nc2ccccc2C(=O)N1)N[CH]3CC[CH](CC3)c4oc(nn4)c5ccccc5" 2C6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2nnc(o2)C3CCC(CC3)NC(=O)CCSC4=Nc5ccccc5C(=O)N4" 2C6 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2nnc(o2)C3CCC(CC3)NC(=O)CCSC4=Nc5ccccc5C(=O)N4" # 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 2C6 "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]-N-[trans-4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide" 2C6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[(4-oxidanylidene-3H-quinazolin-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2C6 "Create component" 2013-09-19 RCSB 2C6 "Initial release" 2013-12-25 RCSB #