data_94U # _chem_comp.id 94U _chem_comp.name "N-[4-(diethylamino)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H18 N4 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-19 _chem_comp.pdbx_modified_date 2018-10-19 _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 314.405 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 94U _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 5YZ3 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 94U C10 C1 C 0 1 Y N N -18.088 -63.832 34.954 2.476 -0.108 -0.164 C10 94U 1 94U C13 C2 C 0 1 Y N N -18.304 -64.233 32.679 4.682 -0.468 -0.307 C13 94U 2 94U C20 C3 C 0 1 N N N -13.759 -67.570 43.651 -6.131 -1.871 1.489 C20 94U 3 94U C21 C4 C 0 1 N N N -15.565 -65.137 43.571 -6.207 1.069 -0.051 C21 94U 4 94U C22 C5 C 0 1 N N N -17.063 -65.557 43.510 -6.452 1.428 -1.518 C22 94U 5 94U C01 C6 C 0 1 Y N N -15.192 -65.361 41.057 -3.929 0.097 0.084 C01 94U 6 94U C02 C7 C 0 1 Y N N -14.877 -66.235 40.003 -3.400 1.382 0.068 C02 94U 7 94U C03 C8 C 0 1 Y N N -15.311 -65.998 38.654 -2.033 1.566 0.124 C03 94U 8 94U C04 C9 C 0 1 Y N N -16.080 -64.856 38.314 -1.186 0.468 0.197 C04 94U 9 94U C05 C10 C 0 1 Y N N -16.405 -64.002 39.371 -1.715 -0.816 0.213 C05 94U 10 94U C06 C11 C 0 1 Y N N -15.971 -64.240 40.713 -3.082 -1.001 0.162 C06 94U 11 94U N07 N1 N 0 1 N N N -16.535 -64.665 36.924 0.200 0.655 0.255 N07 94U 12 94U C08 C12 C 0 1 N N N -17.648 -63.921 36.431 1.026 -0.241 -0.322 C08 94U 13 94U O09 O1 O 0 1 N N N -18.364 -63.310 37.288 0.566 -1.160 -0.975 O09 94U 14 94U N11 N2 N 0 1 Y N N -19.093 -63.008 34.425 3.124 0.882 0.546 N11 94U 15 94U C12 C13 C 0 1 Y N N -19.225 -63.235 33.053 4.490 0.667 0.463 C12 94U 16 94U C14 C14 C 0 1 Y N N -17.596 -64.611 33.878 3.424 -0.953 -0.693 C14 94U 17 94U S15 S1 S 0 1 Y N N -18.514 -64.477 30.970 6.414 -0.761 -0.427 S15 94U 18 94U C16 C15 C 0 1 Y N N -19.792 -63.257 30.836 6.730 0.622 0.524 C16 94U 19 94U N17 N3 N 0 1 Y N N -20.057 -62.680 32.058 5.638 1.201 0.876 N17 94U 20 94U N18 N4 N 0 1 N N N -14.769 -65.598 42.407 -5.314 -0.090 0.026 N18 94U 21 94U C19 C16 C 0 1 N N N -13.521 -66.333 42.745 -5.872 -1.444 0.043 C19 94U 22 94U H202 H1 H 0 0 N N N -12.798 -68.063 43.860 -6.546 -2.879 1.502 H202 94U 23 94U H201 H2 H 0 0 N N N -14.219 -67.248 44.597 -5.194 -1.857 2.046 H201 94U 24 94U H203 H3 H 0 0 N N N -14.429 -68.276 43.139 -6.838 -1.181 1.950 H203 94U 25 94U H211 H4 H 0 0 N N N -15.122 -65.561 44.484 -5.748 1.916 0.459 H211 94U 26 94U H212 H5 H 0 0 N N N -15.514 -64.039 43.614 -7.156 0.829 0.428 H212 94U 27 94U H221 H6 H 0 0 N N N -17.586 -65.182 44.402 -5.503 1.668 -1.996 H221 94U 28 94U H223 H7 H 0 0 N N N -17.526 -65.132 42.607 -6.912 0.580 -2.027 H223 94U 29 94U H222 H8 H 0 0 N N N -17.135 -66.654 43.478 -7.117 2.290 -1.575 H222 94U 30 94U H021 H9 H 0 0 N N N -14.288 -67.115 40.214 -4.058 2.236 0.011 H021 94U 31 94U H031 H10 H 0 0 N N N -15.046 -66.705 37.882 -1.622 2.565 0.112 H031 94U 32 94U H051 H11 H 0 0 N N N -17.007 -63.129 39.167 -1.056 -1.671 0.269 H051 94U 33 94U H061 H12 H 0 0 N N N -16.249 -63.539 41.486 -3.493 -2.000 0.175 H061 94U 34 94U H071 H13 H 0 0 N N N -15.984 -65.123 36.227 0.567 1.429 0.710 H071 94U 35 94U H111 H14 H 0 0 N N N -19.635 -62.354 34.953 2.694 1.608 1.023 H111 94U 36 94U H141 H15 H 0 0 N N N -16.822 -65.361 33.944 3.234 -1.827 -1.300 H141 94U 37 94U H161 H16 H 0 0 N N N -20.297 -63.000 29.917 7.718 0.961 0.800 H161 94U 38 94U H192 H17 H 0 0 N N N -13.052 -66.671 41.809 -5.164 -2.134 -0.418 H192 94U 39 94U H191 H18 H 0 0 N N N -12.841 -65.644 43.268 -6.808 -1.459 -0.514 H191 94U 40 # 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 94U C16 S15 SING Y N 1 94U C16 N17 DOUB Y N 2 94U S15 C13 SING Y N 3 94U N17 C12 SING Y N 4 94U C13 C12 DOUB Y N 5 94U C13 C14 SING Y N 6 94U C12 N11 SING Y N 7 94U C14 C10 DOUB Y N 8 94U N11 C10 SING Y N 9 94U C10 C08 SING N N 10 94U C08 N07 SING N N 11 94U C08 O09 DOUB N N 12 94U N07 C04 SING N N 13 94U C04 C03 DOUB Y N 14 94U C04 C05 SING Y N 15 94U C03 C02 SING Y N 16 94U C05 C06 DOUB Y N 17 94U C02 C01 DOUB Y N 18 94U C06 C01 SING Y N 19 94U C01 N18 SING N N 20 94U N18 C19 SING N N 21 94U N18 C21 SING N N 22 94U C19 C20 SING N N 23 94U C22 C21 SING N N 24 94U C20 H202 SING N N 25 94U C20 H201 SING N N 26 94U C20 H203 SING N N 27 94U C21 H211 SING N N 28 94U C21 H212 SING N N 29 94U C22 H221 SING N N 30 94U C22 H223 SING N N 31 94U C22 H222 SING N N 32 94U C02 H021 SING N N 33 94U C03 H031 SING N N 34 94U C05 H051 SING N N 35 94U C06 H061 SING N N 36 94U N07 H071 SING N N 37 94U N11 H111 SING N N 38 94U C14 H141 SING N N 39 94U C16 H161 SING N N 40 94U C19 H192 SING N N 41 94U C19 H191 SING N N 42 # 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 94U SMILES ACDLabs 12.01 "c2(C(Nc1ccc(N(CC)CC)cc1)=O)nc3c(c2)scn3" 94U InChI InChI 1.03 "InChI=1S/C16H18N4OS/c1-3-20(4-2)12-7-5-11(6-8-12)18-16(21)13-9-14-15(19-13)17-10-22-14/h5-10,19H,3-4H2,1-2H3,(H,18,21)" 94U InChIKey InChI 1.03 TVTVLXWVEVEQPY-UHFFFAOYSA-N 94U SMILES_CANONICAL CACTVS 3.385 "CCN(CC)c1ccc(NC(=O)c2[nH]c3ncsc3c2)cc1" 94U SMILES CACTVS 3.385 "CCN(CC)c1ccc(NC(=O)c2[nH]c3ncsc3c2)cc1" 94U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCN(CC)c1ccc(cc1)NC(=O)c2cc3c([nH]2)ncs3" 94U SMILES "OpenEye OEToolkits" 2.0.6 "CCN(CC)c1ccc(cc1)NC(=O)c2cc3c([nH]2)ncs3" # 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 94U "SYSTEMATIC NAME" ACDLabs 12.01 "N-[4-(diethylamino)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide" 94U "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[4-(diethylamino)phenyl]-4~{H}-pyrrolo[2,3-d][1,3]thiazole-5-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 94U "Create component" 2017-12-19 PDBJ 94U "Initial release" 2018-10-24 RCSB #