data_W56 # _chem_comp.id W56 _chem_comp.name "5-(5-(4-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)PENTYL)-3-METHYL ISOXAZOLE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H24 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "COMPOUND V(S)" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2021-03-01 _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 328.405 _chem_comp.one_letter_code ? _chem_comp.three_letter_code W56 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2RS5 _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 W56 O1 O1 O 0 1 Y N N 38.348 4.781 125.878 0.364 -1.236 -7.239 O1 W56 1 W56 N2 N2 N 0 1 Y N N 37.307 5.708 126.173 0.086 -0.882 -8.362 N2 W56 2 W56 C3 C3 C 0 1 Y N N 37.153 6.422 125.109 0.214 0.404 -8.504 C3 W56 3 W56 C31 C31 C 0 1 N N N 36.131 7.509 125.081 -0.043 1.204 -9.756 C31 W56 4 W56 C4 C4 C 0 1 Y N N 38.034 6.013 124.097 0.637 0.905 -7.251 C4 W56 5 W56 C5 C5 C 0 1 Y N N 38.765 5.006 124.612 0.723 -0.198 -6.471 C5 W56 6 W56 C1C C1C C 0 1 N N N 39.897 4.171 124.100 1.135 -0.248 -5.022 C1C W56 7 W56 C2C C2C C 0 1 N N N 39.616 2.666 124.003 -0.099 -0.085 -4.134 C2C W56 8 W56 C3C C3C C 0 1 N N N 40.766 1.895 123.325 0.318 -0.136 -2.664 C3C W56 9 W56 C4C C4C C 0 1 N N N 40.440 0.505 122.814 -0.916 0.027 -1.776 C4C W56 10 W56 C5C C5C C 0 1 N N N 41.284 -0.646 123.427 -0.498 -0.023 -0.305 C5C W56 11 W56 O1B O1B O 0 1 N N N 42.702 -0.289 123.336 -1.652 0.129 0.523 O1B W56 12 W56 C1B C1B C 0 1 Y N N 43.734 -1.245 123.206 -1.221 0.076 1.809 C1B W56 13 W56 C2B C2B C 0 1 Y N N 43.662 -2.504 122.570 -2.132 0.197 2.851 C2B W56 14 W56 C3B C3B C 0 1 Y N N 44.789 -3.305 122.455 -1.698 0.144 4.158 C3B W56 15 W56 C4B C4B C 0 1 Y N N 46.010 -2.902 122.981 -0.341 -0.031 4.434 C4B W56 16 W56 C5B C5B C 0 1 Y N N 46.068 -1.685 123.669 0.572 -0.147 3.385 C5B W56 17 W56 C6B C6B C 0 1 Y N N 44.955 -0.877 123.776 0.130 -0.099 2.080 C6B W56 18 W56 C2A C2A C 0 1 N N N 47.247 -3.662 122.768 0.128 -0.089 5.835 C2A W56 19 W56 N3A N3A N 0 1 N N N 47.385 -4.861 121.996 1.375 -0.251 6.158 N3A W56 20 W56 C4A C4A C 0 1 N N S 48.667 -5.314 121.951 1.475 -0.271 7.630 C4A W56 21 W56 CM1 CM1 C 0 1 N N N 49.649 -5.541 120.864 2.010 1.060 8.159 CM1 W56 22 W56 C5A C5A C 0 1 N N N 49.317 -4.250 122.814 0.000 -0.480 8.052 C5A W56 23 W56 O1A O1A O 0 1 N N N 48.397 -3.320 123.255 -0.699 0.020 6.894 O1A W56 24 W56 H311 1H31 H 0 0 N N N 35.998 8.125 124.161 -1.084 1.525 -9.773 H311 W56 25 W56 H312 2H31 H 0 0 N N N 35.143 7.071 125.358 0.607 2.079 -9.768 H312 W56 26 W56 H313 3H31 H 0 0 N N N 36.320 8.193 125.940 0.161 0.587 -10.630 H313 W56 27 W56 H4 H4 H 0 1 N N N 38.134 6.413 123.074 0.848 1.929 -6.981 H4 W56 28 W56 H1C1 1H1C H 0 0 N N N 40.241 4.559 123.113 1.840 0.557 -4.817 H1C1 W56 29 W56 H1C2 2H1C H 0 0 N N N 40.811 4.349 124.713 1.609 -1.207 -4.812 H1C2 W56 30 W56 H2C1 1H2C H 0 0 N N N 39.379 2.236 125.004 -0.804 -0.891 -4.340 H2C1 W56 31 W56 H2C2 2H2C H 0 0 N N N 38.644 2.470 123.491 -0.573 0.873 -4.344 H2C2 W56 32 W56 H3C1 1H3C H 0 0 N N N 41.192 2.508 122.497 1.023 0.669 -2.458 H3C1 W56 33 W56 H3C2 2H3C H 0 0 N N N 41.641 1.845 124.013 0.792 -1.095 -2.454 H3C2 W56 34 W56 H4C1 1H4C H 0 0 N N N 39.353 0.294 122.946 -1.621 -0.778 -1.982 H4C1 W56 35 W56 H4C2 2H4C H 0 0 N N N 40.511 0.480 121.701 -1.390 0.986 -1.986 H4C2 W56 36 W56 H5C1 1H5C H 0 0 N N N 40.972 -0.895 124.468 0.205 0.782 -0.100 H5C1 W56 37 W56 H5C2 2H5C H 0 0 N N N 41.061 -1.633 122.959 -0.024 -0.982 -0.095 H5C2 W56 38 W56 H2B H2B H 0 1 N N N 42.707 -2.868 122.155 -3.181 0.333 2.636 H2B W56 39 W56 H3B H3B H 0 1 N N N 44.713 -4.276 121.937 -2.407 0.238 4.967 H3B W56 40 W56 H5B H5B H 0 1 N N N 47.011 -1.355 124.136 1.622 -0.283 3.595 H5B W56 41 W56 H6B H6B H 0 1 N N N 45.042 0.075 124.324 0.835 -0.193 1.268 H6B W56 42 W56 H4A H4A H 0 1 N N N 48.483 -6.401 122.112 2.097 -1.100 7.967 H4A W56 43 W56 HM11 1HM1 H 0 0 N N N 50.699 -5.912 120.827 3.031 1.208 7.806 HM11 W56 44 W56 HM12 2HM1 H 0 0 N N N 49.108 -6.211 120.156 1.380 1.874 7.800 HM12 W56 45 W56 HM13 3HM1 H 0 0 N N N 49.700 -4.555 120.345 2.002 1.048 9.249 HM13 W56 46 W56 H5A1 1H5A H 0 0 N N N 49.877 -4.702 123.664 -0.214 -1.537 8.212 H5A1 W56 47 W56 H5A2 2H5A H 0 0 N N N 50.168 -3.761 122.285 -0.240 0.105 8.939 H5A2 W56 48 # # 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 W56 O1 N2 SING Y N 1 W56 O1 C5 SING Y N 2 W56 N2 C3 DOUB Y N 3 W56 C3 C31 SING N N 4 W56 C3 C4 SING Y N 5 W56 C31 H311 SING N N 6 W56 C31 H312 SING N N 7 W56 C31 H313 SING N N 8 W56 C4 C5 DOUB Y N 9 W56 C4 H4 SING N N 10 W56 C5 C1C SING N N 11 W56 C1C C2C SING N N 12 W56 C1C H1C1 SING N N 13 W56 C1C H1C2 SING N N 14 W56 C2C C3C SING N N 15 W56 C2C H2C1 SING N N 16 W56 C2C H2C2 SING N N 17 W56 C3C C4C SING N N 18 W56 C3C H3C1 SING N N 19 W56 C3C H3C2 SING N N 20 W56 C4C C5C SING N N 21 W56 C4C H4C1 SING N N 22 W56 C4C H4C2 SING N N 23 W56 C5C O1B SING N N 24 W56 C5C H5C1 SING N N 25 W56 C5C H5C2 SING N N 26 W56 O1B C1B SING N N 27 W56 C1B C2B DOUB Y N 28 W56 C1B C6B SING Y N 29 W56 C2B C3B SING Y N 30 W56 C2B H2B SING N N 31 W56 C3B C4B DOUB Y N 32 W56 C3B H3B SING N N 33 W56 C4B C5B SING Y N 34 W56 C4B C2A SING N N 35 W56 C5B C6B DOUB Y N 36 W56 C5B H5B SING N N 37 W56 C6B H6B SING N N 38 W56 C2A N3A DOUB N N 39 W56 C2A O1A SING N N 40 W56 N3A C4A SING N N 41 W56 C4A CM1 SING N N 42 W56 C4A C5A SING N N 43 W56 C4A H4A SING N N 44 W56 CM1 HM11 SING N N 45 W56 CM1 HM12 SING N N 46 W56 CM1 HM13 SING N N 47 W56 C5A O1A SING N N 48 W56 C5A H5A1 SING N N 49 W56 C5A H5A2 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 W56 SMILES ACDLabs 10.04 "N1=C(OCC1C)c3ccc(OCCCCCc2onc(c2)C)cc3" W56 SMILES_CANONICAL CACTVS 3.341 "C[C@H]1COC(=N1)c2ccc(OCCCCCc3onc(C)c3)cc2" W56 SMILES CACTVS 3.341 "C[CH]1COC(=N1)c2ccc(OCCCCCc3onc(C)c3)cc2" W56 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc(on1)CCCCCOc2ccc(cc2)C3=N[C@H](CO3)C" W56 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc(on1)CCCCCOc2ccc(cc2)C3=NC(CO3)C" W56 InChI InChI 1.03 "InChI=1S/C19H24N2O3/c1-14-12-18(24-21-14)6-4-3-5-11-22-17-9-7-16(8-10-17)19-20-15(2)13-23-19/h7-10,12,15H,3-6,11,13H2,1-2H3/t15-/m0/s1" W56 InChIKey InChI 1.03 UXIYKMARWUSIKU-HNNXBMFYSA-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 W56 "SYSTEMATIC NAME" ACDLabs 10.04 "3-methyl-5-(5-{4-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}pentyl)isoxazole" W56 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-methyl-5-[5-[4-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]pentyl]-1,2-oxazole" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site W56 "Create component" 1999-07-08 RCSB W56 "Modify descriptor" 2011-06-04 RCSB W56 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id W56 _pdbx_chem_comp_synonyms.name "COMPOUND V(S)" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##