data_C4Y # _chem_comp.id C4Y _chem_comp.name "1-(4-aminobenzyl)-3-{2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl}urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H24 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-02 _chem_comp.pdbx_modified_date 2016-07-15 _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 352.430 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C4Y _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 5CCS _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 C4Y N1 N1 N 0 1 N N N -20.360 17.545 4.771 -2.682 -0.725 0.196 N1 C4Y 1 C4Y C2 C1 C 0 1 N N N -20.026 16.467 4.066 -1.506 -1.341 0.430 C2 C4Y 2 C4Y C3 C2 C 0 1 N N N -21.687 17.775 5.292 -3.925 -1.299 0.715 C3 C4Y 3 C4Y C4 C3 C 0 1 Y N N -21.690 17.958 6.761 -5.086 -0.421 0.324 C4 C4Y 4 C4Y C5 C4 C 0 1 Y N N -20.982 17.053 7.563 -5.481 0.612 1.154 C5 C4Y 5 C4Y C6 C5 C 0 1 Y N N -20.987 17.170 8.948 -6.544 1.419 0.798 C6 C4Y 6 C4Y C7 C6 C 0 1 Y N N -21.710 18.215 9.523 -7.217 1.191 -0.396 C7 C4Y 7 C4Y C8 C7 C 0 1 Y N N -22.441 19.125 8.721 -6.818 0.152 -1.227 C8 C4Y 8 C4Y C9 C8 C 0 1 Y N N -22.428 19.005 7.330 -5.750 -0.647 -0.868 C9 C4Y 9 C4Y N16 N2 N 0 1 N N N -21.704 18.320 10.992 -8.293 2.004 -0.759 N16 C4Y 10 C4Y O17 O1 O 0 1 N N N -20.856 15.628 3.759 -1.478 -2.373 1.072 O17 C4Y 11 C4Y N18 N3 N 0 1 N N N -18.714 16.335 3.790 -0.362 -0.812 -0.048 N18 C4Y 12 C4Y C19 C9 C 0 1 N N N -18.134 15.182 3.152 0.916 -1.482 0.206 C19 C4Y 13 C4Y C20 C10 C 0 1 N N N -17.790 14.081 4.144 2.032 -0.694 -0.431 C20 C4Y 14 C4Y O23 O2 O 0 1 N N N -17.709 14.365 5.338 1.783 0.326 -1.037 O23 C4Y 15 C4Y N25 N4 N 0 1 N N N -17.551 12.832 3.656 3.305 -1.123 -0.326 N25 C4Y 16 C4Y C26 C11 C 0 1 N N R -17.750 12.425 2.235 4.484 -0.452 -0.891 C26 C4Y 17 C4Y C27 C12 C 0 1 N N N -17.757 10.898 2.272 5.714 -1.316 -0.543 C27 C4Y 18 C4Y C28 C13 C 0 1 N N N -16.779 10.551 3.388 5.095 -2.716 -0.289 C28 C4Y 19 C4Y C29 C14 C 0 1 N N N -17.021 11.675 4.395 3.746 -2.340 0.379 C29 C4Y 20 C4Y C42 C15 C 0 1 Y N N -16.615 12.821 1.353 4.633 0.920 -0.285 C42 C4Y 21 C4Y C43 C16 C 0 1 Y N N -16.860 12.831 -0.046 4.379 1.112 1.061 C43 C4Y 22 C4Y C44 C17 C 0 1 Y N N -15.822 13.147 -0.926 4.521 2.369 1.618 C44 C4Y 23 C4Y C45 C18 C 0 1 Y N N -14.570 13.454 -0.410 4.917 3.434 0.831 C45 C4Y 24 C4Y C46 C19 C 0 1 Y N N -14.308 13.414 0.976 5.172 3.241 -0.515 C46 C4Y 25 C4Y C47 C20 C 0 1 Y N N -15.337 13.114 1.879 5.029 1.985 -1.072 C47 C4Y 26 C4Y H1 H1 H 0 1 N N N -19.655 18.232 4.949 -2.704 0.101 -0.313 H1 C4Y 27 C4Y H2 H2 H 0 1 N N N -22.100 18.680 4.822 -4.067 -2.296 0.299 H2 C4Y 28 C4Y H3 H3 H 0 1 N N N -22.320 16.911 5.042 -3.870 -1.363 1.802 H3 C4Y 29 C4Y H4 H4 H 0 1 N N N -20.424 16.253 7.098 -4.957 0.789 2.082 H4 C4Y 30 C4Y H5 H5 H 0 1 N N N -20.444 16.469 9.564 -6.852 2.225 1.447 H5 C4Y 31 C4Y H6 H6 H 0 1 N N N -23.011 19.915 9.187 -7.339 -0.028 -2.156 H6 C4Y 32 C4Y H7 H7 H 0 1 N N N -22.972 19.701 6.709 -5.437 -1.452 -1.516 H7 C4Y 33 C4Y H8 H8 H 0 1 N N N -21.135 17.593 11.376 -8.571 2.729 -0.177 H8 C4Y 34 C4Y H9 H9 H 0 1 N N N -21.335 19.210 11.261 -8.762 1.844 -1.593 H9 C4Y 35 C4Y H10 H10 H 0 1 N N N -18.104 17.086 4.044 -0.385 0.011 -0.561 H10 C4Y 36 C4Y H11 H11 H 0 1 N N N -18.852 14.785 2.419 1.085 -1.547 1.281 H11 C4Y 37 C4Y H12 H12 H 0 1 N N N -17.214 15.491 2.634 0.892 -2.485 -0.219 H12 C4Y 38 C4Y H13 H13 H 0 1 N N N -18.705 12.806 1.845 4.382 -0.371 -1.974 H13 C4Y 39 C4Y H14 H14 H 0 1 N N N -18.763 10.517 2.502 6.412 -1.349 -1.380 H14 C4Y 40 C4Y H15 H15 H 0 1 N N N -17.418 10.482 1.312 6.206 -0.943 0.356 H15 C4Y 41 C4Y H16 H16 H 0 1 N N N -17.007 9.568 3.826 4.935 -3.248 -1.226 H16 C4Y 42 C4Y H17 H17 H 0 1 N N N -15.741 10.559 3.024 5.716 -3.300 0.390 H17 C4Y 43 C4Y H18 H18 H 0 1 N N N -17.749 11.349 5.152 3.891 -2.132 1.440 H18 C4Y 44 C4Y H19 H19 H 0 1 N N N -16.076 11.946 4.888 3.020 -3.141 0.244 H19 C4Y 45 C4Y H20 H20 H 0 1 N N N -17.843 12.596 -0.427 4.070 0.280 1.676 H20 C4Y 46 C4Y H21 H21 H 0 1 N N N -15.991 13.152 -1.993 4.322 2.519 2.669 H21 C4Y 47 C4Y H22 H22 H 0 1 N N N -13.776 13.731 -1.087 5.027 4.416 1.266 H22 C4Y 48 C4Y H23 H23 H 0 1 N N N -13.312 13.615 1.342 5.481 4.073 -1.130 H23 C4Y 49 C4Y H24 H24 H 0 1 N N N -15.158 13.107 2.944 5.232 1.834 -2.122 H24 C4Y 50 # 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 C4Y C44 C45 DOUB Y N 1 C4Y C44 C43 SING Y N 2 C4Y C45 C46 SING Y N 3 C4Y C43 C42 DOUB Y N 4 C4Y C46 C47 DOUB Y N 5 C4Y C42 C47 SING Y N 6 C4Y C42 C26 SING N N 7 C4Y C26 C27 SING N N 8 C4Y C26 N25 SING N N 9 C4Y C27 C28 SING N N 10 C4Y C19 N18 SING N N 11 C4Y C19 C20 SING N N 12 C4Y C28 C29 SING N N 13 C4Y N25 C20 SING N N 14 C4Y N25 C29 SING N N 15 C4Y O17 C2 DOUB N N 16 C4Y N18 C2 SING N N 17 C4Y C2 N1 SING N N 18 C4Y C20 O23 DOUB N N 19 C4Y N1 C3 SING N N 20 C4Y C3 C4 SING N N 21 C4Y C4 C9 DOUB Y N 22 C4Y C4 C5 SING Y N 23 C4Y C9 C8 SING Y N 24 C4Y C5 C6 DOUB Y N 25 C4Y C8 C7 DOUB Y N 26 C4Y C6 C7 SING Y N 27 C4Y C7 N16 SING N N 28 C4Y N1 H1 SING N N 29 C4Y C3 H2 SING N N 30 C4Y C3 H3 SING N N 31 C4Y C5 H4 SING N N 32 C4Y C6 H5 SING N N 33 C4Y C8 H6 SING N N 34 C4Y C9 H7 SING N N 35 C4Y N16 H8 SING N N 36 C4Y N16 H9 SING N N 37 C4Y N18 H10 SING N N 38 C4Y C19 H11 SING N N 39 C4Y C19 H12 SING N N 40 C4Y C26 H13 SING N N 41 C4Y C27 H14 SING N N 42 C4Y C27 H15 SING N N 43 C4Y C28 H16 SING N N 44 C4Y C28 H17 SING N N 45 C4Y C29 H18 SING N N 46 C4Y C29 H19 SING N N 47 C4Y C43 H20 SING N N 48 C4Y C44 H21 SING N N 49 C4Y C45 H22 SING N N 50 C4Y C46 H23 SING N N 51 C4Y C47 H24 SING N N 52 # 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 C4Y SMILES ACDLabs 12.01 "N(Cc1ccc(cc1)N)C(=O)NCC(=O)N2CCCC2c3ccccc3" C4Y InChI InChI 1.03 "InChI=1S/C20H24N4O2/c21-17-10-8-15(9-11-17)13-22-20(26)23-14-19(25)24-12-4-7-18(24)16-5-2-1-3-6-16/h1-3,5-6,8-11,18H,4,7,12-14,21H2,(H2,22,23,26)/t18-/m1/s1" C4Y InChIKey InChI 1.03 DBVKUBKWQMJAPI-GOSISDBHSA-N C4Y SMILES_CANONICAL CACTVS 3.385 "Nc1ccc(CNC(=O)NCC(=O)N2CCC[C@@H]2c3ccccc3)cc1" C4Y SMILES CACTVS 3.385 "Nc1ccc(CNC(=O)NCC(=O)N2CCC[CH]2c3ccccc3)cc1" C4Y SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)[C@H]2CCCN2C(=O)CNC(=O)NCc3ccc(cc3)N" C4Y SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)C2CCCN2C(=O)CNC(=O)NCc3ccc(cc3)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 C4Y "SYSTEMATIC NAME" ACDLabs 12.01 "1-(4-aminobenzyl)-3-{2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl}urea" C4Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-[(4-aminophenyl)methyl]-3-[2-oxidanylidene-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C4Y "Create component" 2015-07-02 EBI C4Y "Initial release" 2016-07-20 RCSB #