data_UGT # _chem_comp.id UGT _chem_comp.name "N-[3-[[(3R)-pyrrolidin-3-yl]oxymethyl]phenyl]thiophene-2-carboximidamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H19 N3 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-22 _chem_comp.pdbx_modified_date 2015-06-19 _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 301.407 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UGT _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 4UGT _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 UGT N14 N14 N 0 1 N N N 2.131 17.572 26.570 4.303 0.062 -2.282 N14 UGT 1 UGT C06 C06 C 0 1 N N N 3.009 17.666 25.671 3.283 0.214 -1.365 C06 UGT 2 UGT C05 C05 C 0 1 Y N N 3.114 18.927 24.885 3.026 -0.836 -0.373 C05 UGT 3 UGT C04 C04 C 0 1 Y N N 4.154 19.772 24.522 3.823 -1.922 -0.145 C04 UGT 4 UGT C03 C03 C 0 1 Y N N 3.720 20.847 23.734 3.343 -2.750 0.845 C03 UGT 5 UGT C02 C02 C 0 1 Y N N 2.360 20.882 23.438 2.196 -2.356 1.407 C02 UGT 6 UGT S01 S01 S 0 1 Y N N 1.643 19.503 24.201 1.648 -0.895 0.717 S01 UGT 7 UGT N07 N07 N 0 1 N N N 3.823 16.634 25.441 2.540 1.300 -1.381 N07 UGT 8 UGT C08 C08 C 0 1 Y N N 4.487 16.448 24.276 1.634 1.523 -0.382 C08 UGT 9 UGT C13 C13 C 0 1 Y N N 5.819 16.043 24.297 0.264 1.484 -0.655 C13 UGT 10 UGT C09 C09 C 0 1 Y N N 3.846 16.622 23.052 2.073 1.785 0.918 C09 UGT 11 UGT C10 C10 C 0 1 Y N N 4.534 16.424 21.864 1.153 2.008 1.921 C10 UGT 12 UGT C11 C11 C 0 1 Y N N 5.864 16.023 21.889 -0.202 1.973 1.642 C11 UGT 13 UGT C12 C12 C 0 1 Y N N 6.508 15.833 23.105 -0.644 1.709 0.357 C12 UGT 14 UGT C15 C15 C 0 1 N N N 7.956 15.401 23.132 -2.122 1.668 0.065 C15 UGT 15 UGT O16 O16 O 0 1 N N N 8.411 15.110 21.811 -2.607 0.337 0.249 O16 UGT 16 UGT C17 C17 C 0 1 N N R 8.636 13.713 21.627 -4.005 0.188 -0.005 C17 UGT 17 UGT C21 C21 C 0 1 N N N 9.578 13.171 22.689 -4.602 -0.941 0.868 C21 UGT 18 UGT C18 C18 C 0 1 N N N 9.327 13.443 20.297 -4.250 -0.323 -1.447 C18 UGT 19 UGT N19 N19 N 0 1 N N N 10.273 12.333 20.528 -5.580 -0.978 -1.355 N19 UGT 20 UGT C20 C20 C 0 1 N N N 10.551 12.242 21.973 -5.596 -1.676 -0.051 C20 UGT 21 UGT H141 H141 H 0 0 N N N 2.049 16.730 27.103 4.851 -0.738 -2.270 H141 UGT 22 UGT H142 H142 H 0 0 N N N 1.516 18.340 26.750 4.470 0.755 -2.940 H142 UGT 23 UGT H04 H04 H 0 1 N N N 5.182 19.618 24.814 4.737 -2.113 -0.687 H04 UGT 24 UGT H03 H03 H 0 1 N N N 4.402 21.605 23.377 3.856 -3.651 1.146 H03 UGT 25 UGT H02 H02 H 0 1 N N N 1.850 21.627 22.846 1.686 -2.889 2.196 H02 UGT 26 UGT H13 H13 H 0 1 N N N 6.320 15.891 25.242 -0.082 1.278 -1.657 H13 UGT 27 UGT H09 H09 H 0 1 N N N 2.806 16.913 23.028 3.130 1.812 1.138 H09 UGT 28 UGT H10 H10 H 0 1 N N N 4.036 16.582 20.919 1.491 2.211 2.927 H10 UGT 29 UGT H11 H11 H 0 1 N N N 6.397 15.859 20.964 -0.918 2.148 2.432 H11 UGT 30 UGT H151 H151 H 0 0 N N N 8.568 16.210 23.557 -2.645 2.343 0.742 H151 UGT 31 UGT H152 H152 H 0 0 N N N 8.054 14.501 23.756 -2.297 1.980 -0.965 H152 UGT 32 UGT H17 H17 H 0 1 N N N 7.687 13.158 21.664 -4.530 1.127 0.169 H17 UGT 33 UGT H211 H211 H 0 0 N N N 10.124 13.996 23.169 -3.816 -1.621 1.196 H211 UGT 34 UGT H212 H212 H 0 0 N N N 9.012 12.614 23.450 -5.123 -0.519 1.727 H212 UGT 35 UGT H181 H181 H 0 0 N N N 8.586 13.157 19.536 -4.279 0.509 -2.150 H181 UGT 36 UGT H182 H182 H 0 0 N N N 9.869 14.340 19.963 -3.485 -1.044 -1.734 H182 UGT 37 UGT H201 H201 H 0 0 N N N 11.586 12.554 22.176 -5.285 -2.712 -0.181 H201 UGT 38 UGT H202 H202 H 0 0 N N N 10.405 11.208 22.319 -6.597 -1.637 0.379 H202 UGT 39 UGT H19 H19 H 0 1 N N N 9.870 11.475 20.208 -6.323 -0.297 -1.410 H19 UGT 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 UGT N14 C06 SING N N 1 UGT C06 C05 SING N N 2 UGT C06 N07 DOUB N N 3 UGT C05 C04 DOUB Y N 4 UGT C05 S01 SING Y N 5 UGT C04 C03 SING Y N 6 UGT C03 C02 DOUB Y N 7 UGT C02 S01 SING Y N 8 UGT N07 C08 SING N N 9 UGT C08 C13 SING Y N 10 UGT C08 C09 DOUB Y N 11 UGT C13 C12 DOUB Y N 12 UGT C09 C10 SING Y N 13 UGT C10 C11 DOUB Y N 14 UGT C11 C12 SING Y N 15 UGT C12 C15 SING N N 16 UGT C15 O16 SING N N 17 UGT O16 C17 SING N N 18 UGT C17 C21 SING N N 19 UGT C17 C18 SING N N 20 UGT C21 C20 SING N N 21 UGT C18 N19 SING N N 22 UGT N19 C20 SING N N 23 UGT N14 H141 SING N N 24 UGT N14 H142 SING N N 25 UGT C04 H04 SING N N 26 UGT C03 H03 SING N N 27 UGT C02 H02 SING N N 28 UGT C13 H13 SING N N 29 UGT C09 H09 SING N N 30 UGT C10 H10 SING N N 31 UGT C11 H11 SING N N 32 UGT C15 H151 SING N N 33 UGT C15 H152 SING N N 34 UGT C17 H17 SING N N 35 UGT C21 H211 SING N N 36 UGT C21 H212 SING N N 37 UGT C18 H181 SING N N 38 UGT C18 H182 SING N N 39 UGT C20 H201 SING N N 40 UGT C20 H202 SING N N 41 UGT N19 H19 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 UGT InChI InChI 1.03 "InChI=1S/C16H19N3OS/c17-16(15-5-2-8-21-15)19-13-4-1-3-12(9-13)11-20-14-6-7-18-10-14/h1-5,8-9,14,18H,6-7,10-11H2,(H2,17,19)/t14-/m1/s1" UGT InChIKey InChI 1.03 OOJUYDKIKUNGMC-CQSZACIVSA-N UGT SMILES_CANONICAL CACTVS 3.385 "NC(=Nc1cccc(CO[C@@H]2CCNC2)c1)c3sccc3" UGT SMILES CACTVS 3.385 "NC(=Nc1cccc(CO[CH]2CCNC2)c1)c3sccc3" UGT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)/N=C(\c2cccs2)/N)CO[C@@H]3CCNC3" UGT SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)N=C(c2cccs2)N)COC3CCNC3" # 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 UGT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N'-[3-[[(3R)-pyrrolidin-3-yl]oxymethyl]phenyl]thiophene-2-carboximidamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UGT "Create component" 2015-03-22 EBI UGT "Initial release" 2015-06-24 RCSB #