data_3N4 # _chem_comp.id 3N4 _chem_comp.name "naphtho[2,1-b]thiophen-1-ylacetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H10 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-05-25 _chem_comp.pdbx_modified_date 2011-06-04 _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 242.293 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3N4 _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 3N49 _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 3N4 S1 S1 S 0 1 Y N N 1.128 73.423 27.961 2.393 -2.135 0.023 S1 3N4 1 3N4 C2 C2 C 0 1 Y N N 1.606 75.105 28.187 0.652 -1.885 -0.075 C2 3N4 2 3N4 C3 C3 C 0 1 Y N N 2.948 75.329 28.501 0.361 -0.559 0.235 C3 3N4 3 3N4 C4 C4 C 0 1 Y N N 3.458 76.633 28.634 -1.052 -0.140 0.209 C4 3N4 4 3N4 C5 C5 C 0 1 Y N N 2.574 77.733 28.476 -2.049 -1.082 -0.123 C5 3N4 5 3N4 C6 C6 C 0 1 Y N N 1.203 77.497 28.186 -1.679 -2.408 -0.426 C6 3N4 6 3N4 C8 C8 C 0 1 Y N N 0.709 76.171 28.049 -0.381 -2.784 -0.399 C8 3N4 7 3N4 C10 C10 C 0 1 Y N N 3.027 79.054 28.589 -3.394 -0.679 -0.146 C10 3N4 8 3N4 C12 C12 C 0 1 Y N N 4.398 79.285 28.813 -3.715 0.612 0.152 C12 3N4 9 3N4 C14 C14 C 0 1 Y N N 5.294 78.197 28.966 -2.729 1.538 0.479 C14 3N4 10 3N4 C16 C16 C 0 1 Y N N 4.828 76.885 28.917 -1.413 1.178 0.510 C16 3N4 11 3N4 C18 C18 C 0 1 Y N N 3.633 73.992 28.639 1.508 0.193 0.532 C18 3N4 12 3N4 C19 C19 C 0 1 Y N N 2.802 72.954 28.452 2.657 -0.460 0.473 C19 3N4 13 3N4 C21 C21 C 0 1 N N N 5.124 73.853 28.936 1.436 1.654 0.896 C21 3N4 14 3N4 C24 C24 C 0 1 N N N 5.875 73.782 27.508 1.182 2.469 -0.346 C24 3N4 15 3N4 O25 O25 O 0 1 N N N 6.330 72.743 27.083 1.079 3.805 -0.262 O25 3N4 16 3N4 O26 O26 O 0 1 N N N 6.031 74.859 26.733 1.071 1.920 -1.416 O26 3N4 17 3N4 H6 H6 H 0 1 N N N 0.530 78.333 28.069 -2.440 -3.130 -0.680 H6 3N4 18 3N4 H8 H8 H 0 1 N N N -0.336 75.990 27.843 -0.128 -3.807 -0.636 H8 3N4 19 3N4 H10 H10 H 0 1 N N N 2.337 79.881 28.506 -4.169 -1.387 -0.398 H10 3N4 20 3N4 H12 H12 H 0 1 N N N 4.769 80.298 28.869 -4.749 0.920 0.134 H12 3N4 21 3N4 H14 H14 H 0 1 N N N 6.346 78.387 29.122 -3.009 2.555 0.711 H14 3N4 22 3N4 H16 H16 H 0 1 N N N 5.505 76.062 29.093 -0.656 1.904 0.766 H16 3N4 23 3N4 H19 H19 H 0 1 N N N 3.108 71.927 28.584 3.624 -0.023 0.674 H19 3N4 24 3N4 H21 H21 H 0 1 N N N 5.482 74.717 29.516 0.624 1.812 1.606 H21 3N4 25 3N4 H21A H21A H 0 0 N N N 5.316 72.939 29.517 2.379 1.963 1.347 H21A 3N4 26 3N4 HO25 HO25 H 0 0 N N N 6.733 72.896 26.236 0.916 4.285 -1.086 HO25 3N4 27 # 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 3N4 S1 C2 SING Y N 1 3N4 S1 C19 SING Y N 2 3N4 C8 C2 DOUB Y N 3 3N4 C2 C3 SING Y N 4 3N4 C3 C4 DOUB Y N 5 3N4 C3 C18 SING Y N 6 3N4 C5 C4 SING Y N 7 3N4 C4 C16 SING Y N 8 3N4 C6 C5 DOUB Y N 9 3N4 C5 C10 SING Y N 10 3N4 C8 C6 SING Y N 11 3N4 C6 H6 SING N N 12 3N4 C8 H8 SING N N 13 3N4 C10 C12 DOUB Y N 14 3N4 C10 H10 SING N N 15 3N4 C12 C14 SING Y N 16 3N4 C12 H12 SING N N 17 3N4 C16 C14 DOUB Y N 18 3N4 C14 H14 SING N N 19 3N4 C16 H16 SING N N 20 3N4 C19 C18 DOUB Y N 21 3N4 C18 C21 SING N N 22 3N4 C19 H19 SING N N 23 3N4 C24 C21 SING N N 24 3N4 C21 H21 SING N N 25 3N4 C21 H21A SING N N 26 3N4 O26 C24 DOUB N N 27 3N4 O25 C24 SING N N 28 3N4 O25 HO25 SING N N 29 # 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 3N4 SMILES ACDLabs 12.01 "O=C(O)Cc1c3c(sc1)ccc2ccccc23" 3N4 SMILES_CANONICAL CACTVS 3.370 "OC(=O)Cc1csc2ccc3ccccc3c12" 3N4 SMILES CACTVS 3.370 "OC(=O)Cc1csc2ccc3ccccc3c12" 3N4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)ccc3c2c(cs3)CC(=O)O" 3N4 SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)ccc3c2c(cs3)CC(=O)O" 3N4 InChI InChI 1.03 "InChI=1S/C14H10O2S/c15-13(16)7-10-8-17-12-6-5-9-3-1-2-4-11(9)14(10)12/h1-6,8H,7H2,(H,15,16)" 3N4 InChIKey InChI 1.03 SGZIYCCHNHOYKN-UHFFFAOYSA-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 3N4 "SYSTEMATIC NAME" ACDLabs 12.01 "naphtho[2,1-b]thiophen-1-ylacetic acid" 3N4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-benzo[e][1]benzothiol-1-ylethanoic 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 3N4 "Create component" 2010-05-25 RCSB 3N4 "Modify aromatic_flag" 2011-06-04 RCSB 3N4 "Modify descriptor" 2011-06-04 RCSB #