data_YDK # _chem_comp.id YDK _chem_comp.name "2-(CARBAMOYLAMINO)-5-PHENYL-N-[(3S)-PIPERIDIN-3-YL]THIOPHENE-3-CARBOXAMIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H20 N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-22 _chem_comp.pdbx_modified_date 2012-03-30 _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 344.431 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YDK _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 2YDK _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 YDK S01 S01 S 0 1 Y N N 1.259 71.941 10.000 2.434 -1.195 -0.022 S01 YDK 1 YDK C02 C02 C 0 1 Y N N 2.736 72.825 9.766 0.781 -1.609 0.063 C02 YDK 2 YDK C03 C03 C 0 1 Y N N 2.935 73.813 10.718 0.006 -0.476 0.110 C03 YDK 3 YDK C04 C04 C 0 1 Y N N 1.845 73.832 11.634 0.742 0.711 0.078 C04 YDK 4 YDK C05 C05 C 0 1 Y N N 0.861 72.896 11.385 2.068 0.522 0.007 C05 YDK 5 YDK N06 N06 N 0 1 N N N 3.599 72.515 8.714 0.291 -2.904 0.081 N06 YDK 6 YDK C07 C07 C 0 1 N N N 3.374 71.433 7.907 1.142 -3.948 0.030 C07 YDK 7 YDK N08 N08 N 0 1 N N N 4.436 71.059 7.128 0.665 -5.208 0.048 N08 YDK 8 YDK O09 O09 O 0 1 N N N 2.318 70.844 7.868 2.341 -3.753 -0.032 O09 YDK 9 YDK C10 C10 C 0 1 N N N 4.122 74.662 10.722 -1.459 -0.510 0.187 C10 YDK 10 YDK O11 O11 O 0 1 N N N 5.004 74.543 9.899 -2.042 -1.578 0.212 O11 YDK 11 YDK N12 N12 N 0 1 N N N 4.228 75.583 11.729 -2.158 0.641 0.230 N12 YDK 12 YDK C13 C13 C 0 1 N N S 5.524 76.143 12.057 -3.620 0.608 0.307 C13 YDK 13 YDK C14 C14 C 0 1 N N N 6.217 75.234 13.039 -4.203 0.479 -1.102 C14 YDK 14 YDK N15 N15 N 0 1 N N N 7.524 75.819 13.451 -5.670 0.466 -1.027 N15 YDK 15 YDK C16 C16 C 0 1 N N N 7.404 77.160 14.099 -6.183 1.719 -0.459 C16 YDK 16 YDK C17 C17 C 0 1 N N N 6.758 78.083 13.080 -5.659 1.886 0.970 C17 YDK 17 YDK C18 C18 C 0 1 N N N 5.404 77.562 12.619 -4.128 1.903 0.948 C18 YDK 18 YDK C19 C19 C 0 1 Y N N -0.374 72.628 12.114 3.075 1.603 -0.040 C19 YDK 19 YDK C20 C20 C 0 1 Y N N -0.810 73.435 13.144 4.434 1.292 -0.113 C20 YDK 20 YDK C21 C21 C 0 1 Y N N -1.988 73.163 13.824 5.369 2.306 -0.156 C21 YDK 21 YDK C22 C22 C 0 1 Y N N -2.724 72.057 13.454 4.962 3.628 -0.126 C22 YDK 22 YDK C23 C23 C 0 1 Y N N -2.300 71.237 12.427 3.616 3.943 -0.053 C23 YDK 23 YDK C24 C24 C 0 1 Y N N -1.129 71.528 11.766 2.671 2.939 -0.016 C24 YDK 24 YDK H06 H06 H 0 1 N N N 4.397 73.094 8.547 -0.665 -3.060 0.130 H06 YDK 25 YDK H04 H04 H 0 1 N N N 1.792 74.525 12.460 0.286 1.689 0.107 H04 YDK 26 YDK H081 H081 H 0 0 N N N 4.350 70.281 6.506 -0.291 -5.364 0.097 H081 YDK 27 YDK H082 H082 H 0 0 N N N 5.297 71.564 7.181 1.277 -5.959 0.011 H082 YDK 28 YDK H12 H12 H 0 1 N N N 3.415 75.868 12.236 -1.692 1.492 0.211 H12 YDK 29 YDK H13 H13 H 0 1 N N N 6.120 76.216 11.135 -3.933 -0.244 0.910 H13 YDK 30 YDK H141 H141 H 0 0 N N N 5.581 75.109 13.927 -3.878 1.324 -1.708 H141 YDK 31 YDK H142 H142 H 0 0 N N N 6.391 74.256 12.566 -3.855 -0.449 -1.555 H142 YDK 32 YDK H181 H181 H 0 0 N N N 5.014 78.226 11.833 -3.750 1.978 1.967 H181 YDK 33 YDK H182 H182 H 0 0 N N N 4.715 77.550 13.476 -3.782 2.757 0.366 H182 YDK 34 YDK H15 H15 H 0 1 N N N 7.951 75.195 14.105 -6.076 0.287 -1.933 H15 YDK 35 YDK H161 H161 H 0 0 N N N 6.782 77.094 15.004 -5.848 2.559 -1.068 H161 YDK 36 YDK H162 H162 H 0 0 N N N 8.397 77.538 14.383 -7.273 1.692 -0.445 H162 YDK 37 YDK H171 H171 H 0 0 N N N 6.616 79.072 13.541 -6.028 2.823 1.386 H171 YDK 38 YDK H172 H172 H 0 0 N N N 7.421 78.161 12.206 -6.005 1.054 1.583 H172 YDK 39 YDK H20 H20 H 0 1 N N N -0.222 74.296 13.427 4.753 0.261 -0.135 H20 YDK 40 YDK H24 H24 H 0 1 N N N -0.797 70.886 10.964 1.621 3.186 0.036 H24 YDK 41 YDK H21 H21 H 0 1 N N N -2.322 73.804 14.627 6.420 2.067 -0.212 H21 YDK 42 YDK H22 H22 H 0 1 N N N -3.643 71.829 13.974 5.698 4.418 -0.159 H22 YDK 43 YDK H23 H23 H 0 1 N N N -2.884 70.373 12.145 3.306 4.977 -0.029 H23 YDK 44 # 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 YDK S01 C02 SING Y N 1 YDK S01 C05 SING Y N 2 YDK C02 C03 DOUB Y N 3 YDK C02 N06 SING N N 4 YDK C03 C04 SING Y N 5 YDK C03 C10 SING N N 6 YDK C04 C05 DOUB Y N 7 YDK C05 C19 SING Y N 8 YDK N06 C07 SING N N 9 YDK C07 N08 SING N N 10 YDK C07 O09 DOUB N N 11 YDK C10 O11 DOUB N N 12 YDK C10 N12 SING N N 13 YDK N12 C13 SING N N 14 YDK C13 C14 SING N N 15 YDK C13 C18 SING N N 16 YDK C14 N15 SING N N 17 YDK N15 C16 SING N N 18 YDK C16 C17 SING N N 19 YDK C17 C18 SING N N 20 YDK C19 C20 SING Y N 21 YDK C19 C24 DOUB Y N 22 YDK C20 C21 DOUB Y N 23 YDK C21 C22 SING Y N 24 YDK C22 C23 DOUB Y N 25 YDK C23 C24 SING Y N 26 YDK N06 H06 SING N N 27 YDK C04 H04 SING N N 28 YDK N08 H081 SING N N 29 YDK N08 H082 SING N N 30 YDK N12 H12 SING N N 31 YDK C13 H13 SING N N 32 YDK C14 H141 SING N N 33 YDK C14 H142 SING N N 34 YDK C18 H181 SING N N 35 YDK C18 H182 SING N N 36 YDK N15 H15 SING N N 37 YDK C16 H161 SING N N 38 YDK C16 H162 SING N N 39 YDK C17 H171 SING N N 40 YDK C17 H172 SING N N 41 YDK C20 H20 SING N N 42 YDK C24 H24 SING N N 43 YDK C21 H21 SING N N 44 YDK C22 H22 SING N N 45 YDK C23 H23 SING N N 46 # 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 YDK SMILES ACDLabs 12.01 "O=C(Nc2sc(cc2C(=O)NC1CCCNC1)c3ccccc3)N" YDK SMILES_CANONICAL CACTVS 3.370 "NC(=O)Nc1sc(cc1C(=O)N[C@H]2CCCNC2)c3ccccc3" YDK SMILES CACTVS 3.370 "NC(=O)Nc1sc(cc1C(=O)N[CH]2CCCNC2)c3ccccc3" YDK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)c2cc(c(s2)NC(=O)N)C(=O)N[C@H]3CCCNC3" YDK SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)c2cc(c(s2)NC(=O)N)C(=O)NC3CCCNC3" YDK InChI InChI 1.03 "InChI=1S/C17H20N4O2S/c18-17(23)21-16-13(15(22)20-12-7-4-8-19-10-12)9-14(24-16)11-5-2-1-3-6-11/h1-3,5-6,9,12,19H,4,7-8,10H2,(H,20,22)(H3,18,21,23)/t12-/m0/s1" YDK InChIKey InChI 1.03 UXZRCIBKIDILEF-LBPRGKRZSA-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 YDK "SYSTEMATIC NAME" ACDLabs 12.01 "2-(carbamoylamino)-5-phenyl-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide" YDK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-(aminocarbonylamino)-5-phenyl-N-[(3S)-piperidin-3-yl]thiophene-3-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 YDK "Create component" 2011-03-22 EBI YDK "Modify aromatic_flag" 2011-06-04 RCSB YDK "Modify descriptor" 2011-06-04 RCSB #