data_EYP # _chem_comp.id EYP _chem_comp.name ;3,3'-(benzo[1,2-d:5,4-d']bis[1,3]thiazole-2,6-diyl)dipropanoic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H12 N2 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-12 _chem_comp.pdbx_modified_date 2018-02-23 _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 336.386 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EYP _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 6CE6 _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 EYP O1 O1 O 0 1 N N N -6.321 6.183 7.719 -7.828 1.077 -1.329 O1 EYP 1 EYP C1 C1 C 0 1 N N N -7.515 5.068 5.967 -5.564 0.502 -0.530 C1 EYP 2 EYP C2 C2 C 0 1 N N N -6.689 3.912 5.465 -4.840 0.371 0.811 C2 EYP 3 EYP C3 C3 C 0 1 Y N N -5.486 3.598 6.299 -3.407 -0.029 0.571 C3 EYP 4 EYP C4 C4 C 0 1 Y N N -3.337 3.355 6.757 -1.203 0.287 0.205 C4 EYP 5 EYP C5 C5 C 0 1 Y N N -1.972 3.439 6.530 0.001 0.977 0.002 C5 EYP 6 EYP C6 C6 C 0 1 Y N N -1.113 2.590 7.224 1.204 0.287 -0.202 C6 EYP 7 EYP C7 C7 C 0 1 Y N N 0.787 1.577 7.696 3.407 -0.030 -0.572 C7 EYP 8 EYP C8 C8 C 0 1 N N N 2.233 1.232 7.557 4.840 0.369 -0.813 C8 EYP 9 EYP C9 C9 C 0 1 N N N 3.090 1.898 8.588 5.564 0.503 0.528 C9 EYP 10 EYP C10 C10 C 0 1 N N N 3.248 3.357 8.309 6.997 0.902 0.287 C10 EYP 11 EYP O2 O2 O 0 1 N N N 2.668 4.100 9.206 7.828 1.080 1.326 O2 EYP 12 EYP O3 O3 O 0 1 N N N 3.850 3.776 7.352 7.398 1.063 -0.841 O3 EYP 13 EYP N1 N1 N 0 1 Y N N 0.250 2.519 6.993 2.439 0.791 -0.409 N1 EYP 14 EYP S S1 S 0 1 Y N N -0.290 0.675 8.734 2.831 -1.688 -0.476 S EYP 15 EYP C11 C11 C 0 1 Y N N -1.618 1.678 8.159 1.188 -1.115 -0.200 C11 EYP 16 EYP C12 C12 C 0 1 Y N N -2.988 1.633 8.467 -0.000 -1.804 0.000 C12 EYP 17 EYP C13 C13 C 0 1 Y N N -3.837 2.472 7.724 -1.188 -1.115 0.201 C13 EYP 18 EYP N N2 N 0 1 Y N N -4.301 3.991 5.973 -2.438 0.792 0.412 N EYP 19 EYP S1 S2 S 0 1 Y N N -5.589 2.471 7.628 -2.831 -1.687 0.479 S1 EYP 20 EYP C C14 C 0 1 N N N -6.742 6.203 6.564 -6.997 0.902 -0.289 C EYP 21 EYP O O4 O 0 1 N N N -6.611 7.219 5.737 -7.398 1.065 0.839 O EYP 22 EYP H1 H1 H 0 1 N N N -5.892 7.008 7.915 -8.738 1.333 -1.125 H1 EYP 23 EYP H2 H2 H 0 1 N N N -8.096 5.462 5.120 -5.072 1.263 -1.136 H2 EYP 24 EYP H3 H3 H 0 1 N N N -8.202 4.685 6.736 -5.536 -0.454 -1.053 H3 EYP 25 EYP H4 H4 H 0 1 N N N -7.330 3.019 5.437 -4.868 1.327 1.335 H4 EYP 26 EYP H5 H5 H 0 1 N N N -6.348 4.150 4.447 -5.332 -0.390 1.417 H5 EYP 27 EYP H6 H6 H 0 1 N N N -1.579 4.155 5.823 0.001 2.057 0.002 H6 EYP 28 EYP H7 H7 H 0 1 N N N 2.346 0.142 7.657 5.332 -0.393 -1.418 H7 EYP 29 EYP H8 H8 H 0 1 N N N 2.575 1.546 6.560 4.868 1.324 -1.338 H8 EYP 30 EYP H9 H9 H 0 1 N N N 2.624 1.771 9.576 5.071 1.265 1.132 H9 EYP 31 EYP H10 H10 H 0 1 N N N 4.083 1.424 8.588 5.536 -0.451 1.053 H10 EYP 32 EYP H11 H11 H 0 1 N N N 2.794 5.016 8.988 8.738 1.335 1.122 H11 EYP 33 EYP H12 H12 H 0 1 N N N -3.372 0.983 9.240 -0.001 -2.884 -0.001 H12 EYP 34 # 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 EYP C2 C1 SING N N 1 EYP C2 C3 SING N N 2 EYP O C DOUB N N 3 EYP C1 C SING N N 4 EYP N C3 DOUB Y N 5 EYP N C4 SING Y N 6 EYP C3 S1 SING Y N 7 EYP C5 C4 DOUB Y N 8 EYP C5 C6 SING Y N 9 EYP C O1 SING N N 10 EYP C4 C13 SING Y N 11 EYP N1 C6 SING Y N 12 EYP N1 C7 DOUB Y N 13 EYP C6 C11 DOUB Y N 14 EYP O3 C10 DOUB N N 15 EYP C8 C7 SING N N 16 EYP C8 C9 SING N N 17 EYP S1 C13 SING Y N 18 EYP C7 S SING Y N 19 EYP C13 C12 DOUB Y N 20 EYP C11 C12 SING Y N 21 EYP C11 S SING Y N 22 EYP C10 C9 SING N N 23 EYP C10 O2 SING N N 24 EYP O1 H1 SING N N 25 EYP C1 H2 SING N N 26 EYP C1 H3 SING N N 27 EYP C2 H4 SING N N 28 EYP C2 H5 SING N N 29 EYP C5 H6 SING N N 30 EYP C8 H7 SING N N 31 EYP C8 H8 SING N N 32 EYP C9 H9 SING N N 33 EYP C9 H10 SING N N 34 EYP O2 H11 SING N N 35 EYP C12 H12 SING N N 36 # 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 EYP SMILES ACDLabs 12.01 "OC(CCc3sc2c(cc1c(sc(CCC(O)=O)n1)c2)n3)=O" EYP InChI InChI 1.03 "InChI=1S/C14H12N2O4S2/c17-13(18)3-1-11-15-7-5-8-10(6-9(7)21-11)22-12(16-8)2-4-14(19)20/h5-6H,1-4H2,(H,17,18)(H,19,20)" EYP InChIKey InChI 1.03 RNLHVOCFLIRTNO-UHFFFAOYSA-N EYP SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCc1sc2cc3sc(CCC(O)=O)nc3cc2n1" EYP SMILES CACTVS 3.385 "OC(=O)CCc1sc2cc3sc(CCC(O)=O)nc3cc2n1" EYP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c2c(cc3c1nc(s3)CCC(=O)O)sc(n2)CCC(=O)O" EYP SMILES "OpenEye OEToolkits" 2.0.6 "c1c2c(cc3c1nc(s3)CCC(=O)O)sc(n2)CCC(=O)O" # 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 EYP "SYSTEMATIC NAME" ACDLabs 12.01 ;3,3'-(benzo[1,2-d:5,4-d']bis[1,3]thiazole-2,6-diyl)dipropanoic acid ; EYP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[2-(3-hydroxy-3-oxopropyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]propanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EYP "Create component" 2018-02-12 RCSB EYP "Initial release" 2018-02-28 RCSB #