data_C1C # _chem_comp.id C1C _chem_comp.name "1,1'-binaphthalene-2,2'-dicarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H14 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1-(2-carboxynaphth-1yl)-2-naphthoic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-04-19 _chem_comp.pdbx_modified_date 2020-06-17 _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 342.344 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C1C _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 3MKS _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 C1C C1 C1 C 0 1 Y N N 171.300 34.331 -52.154 -3.689 -2.439 -1.104 C1 C1C 1 C1C C2 C2 C 0 1 Y N N 170.684 35.169 -53.072 -3.963 -1.605 -0.062 C2 C1C 2 C1C C3 C3 C 0 1 Y N N 171.282 35.370 -54.311 -2.962 -0.747 0.424 C3 C1C 3 C1C C4 C4 C 0 1 Y N N 172.572 34.644 -54.598 -1.681 -0.766 -0.181 C4 C1C 4 C1C C5 C5 C 0 1 Y N N 173.149 33.801 -53.648 -1.435 -1.637 -1.251 C5 C1C 5 C1C C6 C6 C 0 1 Y N N 172.507 33.667 -52.432 -2.428 -2.460 -1.693 C6 C1C 6 C1C C7 C7 C 0 1 Y N N 170.691 36.203 -55.270 -3.215 0.126 1.499 C7 C1C 7 C1C C8 C8 C 0 1 Y N N 171.314 36.369 -56.518 -2.239 0.951 1.959 C8 C1C 8 C1C C9 C9 C 0 1 Y N N 172.521 35.732 -56.849 -0.961 0.953 1.378 C9 C1C 9 C1C C10 C10 C 0 1 Y N N 173.202 34.824 -55.913 -0.670 0.097 0.307 C10 C1C 10 C1C C11 C11 C 0 1 Y N N 174.457 34.098 -56.157 0.670 0.097 -0.305 C11 C1C 11 C1C C12 C12 C 0 1 Y N N 175.745 34.797 -56.024 1.682 -0.765 0.183 C12 C1C 12 C1C C13 C13 C 0 1 Y N N 176.912 34.088 -56.189 2.963 -0.747 -0.422 C13 C1C 13 C1C C14 C14 C 0 1 Y N N 176.893 32.728 -56.478 3.216 0.124 -1.498 C14 C1C 14 C1C C15 C15 C 0 1 Y N N 175.708 32.006 -56.603 2.238 0.948 -1.959 C15 C1C 15 C1C C16 C16 C 0 1 Y N N 174.490 32.647 -56.449 0.959 0.946 -1.382 C16 C1C 16 C1C C17 C17 C 0 1 Y N N 175.771 36.153 -55.723 1.437 -1.634 1.255 C17 C1C 17 C1C C18 C18 C 0 1 Y N N 176.989 36.795 -55.618 2.432 -2.451 1.702 C18 C1C 18 C1C C19 C19 C 0 1 Y N N 178.188 36.093 -55.808 3.691 -2.436 1.109 C19 C1C 19 C1C C20 C20 C 0 1 Y N N 178.134 34.738 -56.075 3.964 -1.604 0.065 C20 C1C 20 C1C C21 C21 C 0 1 N N N 173.245 31.846 -56.561 -0.083 1.851 -1.903 C21 C1C 21 C1C O22 O22 O 0 1 N N N 173.213 30.751 -55.918 0.195 2.677 -2.931 O22 C1C 22 C1C O23 O23 O 0 1 N N N 172.294 32.312 -57.231 -1.191 1.851 -1.405 O23 C1C 23 C1C C24 C24 C 0 1 N N N 173.140 35.918 -58.172 0.080 1.859 1.897 C24 C1C 24 C1C O25 O25 O 0 1 N N N 173.310 34.886 -58.822 1.187 1.863 1.396 O25 C1C 25 C1C O26 O26 O 0 1 N N N 173.470 37.030 -58.574 -0.197 2.683 2.927 O26 C1C 26 C1C H1 H1 H 0 1 N N N 170.835 34.183 -51.190 -4.461 -3.098 -1.474 H1 C1C 27 C1C H2 H2 H 0 1 N N N 169.753 35.658 -52.828 -4.944 -1.603 0.388 H2 C1C 28 C1C H5 H5 H 0 1 N N N 174.067 33.271 -53.856 -0.463 -1.660 -1.720 H5 C1C 29 C1C H6 H6 H 0 1 N N N 172.945 33.034 -51.674 -2.236 -3.130 -2.518 H6 C1C 30 C1C H7 H7 H 0 1 N N N 169.764 36.713 -55.052 -4.192 0.141 1.960 H7 C1C 31 C1C H8 H8 H 0 1 N N N 170.847 37.011 -57.251 -2.448 1.615 2.784 H8 C1C 32 C1C H14 H14 H 0 1 N N N 177.832 32.212 -56.611 4.192 0.138 -1.960 H14 C1C 33 C1C H15 H15 H 0 1 N N N 175.739 30.948 -56.820 2.448 1.611 -2.785 H15 C1C 34 C1C H17 H17 H 0 1 N N N 174.851 36.698 -55.573 0.465 -1.656 1.725 H17 C1C 35 C1C H18 H18 H 0 1 N N N 177.019 37.850 -55.387 2.241 -3.120 2.529 H18 C1C 36 C1C H19 H19 H 0 1 N N N 179.138 36.603 -55.747 4.463 -3.093 1.481 H19 C1C 37 C1C H20 H20 H 0 1 N N N 179.050 34.180 -56.196 4.945 -1.603 -0.386 H20 C1C 38 C1C HO22 HO22 H 0 0 N N N 172.361 30.345 -56.025 -0.520 3.252 -3.237 HO22 C1C 39 C1C HO26 HO26 H 0 0 N N N 173.861 36.952 -59.436 0.518 3.259 3.232 HO26 C1C 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 C1C C2 C1 DOUB Y N 1 C1C C6 C1 SING Y N 2 C1C C1 H1 SING N N 3 C1C C3 C2 SING Y N 4 C1C C2 H2 SING N N 5 C1C C7 C3 DOUB Y N 6 C1C C4 C3 SING Y N 7 C1C C10 C4 DOUB Y N 8 C1C C4 C5 SING Y N 9 C1C C5 C6 DOUB Y N 10 C1C C5 H5 SING N N 11 C1C C6 H6 SING N N 12 C1C C8 C7 SING Y N 13 C1C C7 H7 SING N N 14 C1C C9 C8 DOUB Y N 15 C1C C8 H8 SING N N 16 C1C C24 C9 SING N N 17 C1C C9 C10 SING Y N 18 C1C C11 C10 SING Y N 19 C1C C16 C11 DOUB Y N 20 C1C C11 C12 SING Y N 21 C1C C13 C12 SING Y N 22 C1C C12 C17 DOUB Y N 23 C1C C14 C13 SING Y N 24 C1C C13 C20 DOUB Y N 25 C1C C15 C14 DOUB Y N 26 C1C C14 H14 SING N N 27 C1C C15 C16 SING Y N 28 C1C C15 H15 SING N N 29 C1C C21 C16 SING N N 30 C1C C17 C18 SING Y N 31 C1C C17 H17 SING N N 32 C1C C19 C18 DOUB Y N 33 C1C C18 H18 SING N N 34 C1C C20 C19 SING Y N 35 C1C C19 H19 SING N N 36 C1C C20 H20 SING N N 37 C1C O23 C21 DOUB N N 38 C1C C21 O22 SING N N 39 C1C O22 HO22 SING N N 40 C1C O25 C24 DOUB N N 41 C1C O26 C24 SING N N 42 C1C O26 HO26 SING N N 43 # # 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 C1C SMILES ACDLabs 12.01 "O=C(O)c4ccc1c(cccc1)c4c2c3c(ccc2C(=O)O)cccc3" C1C SMILES_CANONICAL CACTVS 3.370 "OC(=O)c1ccc2ccccc2c1c3c(ccc4ccccc34)C(O)=O" C1C SMILES CACTVS 3.370 "OC(=O)c1ccc2ccccc2c1c3c(ccc4ccccc34)C(O)=O" C1C SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)ccc(c2c3c4ccccc4ccc3C(=O)O)C(=O)O" C1C SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)ccc(c2c3c4ccccc4ccc3C(=O)O)C(=O)O" C1C InChI InChI 1.03 "InChI=1S/C22H14O4/c23-21(24)17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22(25)26/h1-12H,(H,23,24)(H,25,26)" C1C InChIKey InChI 1.03 YDZNRNHKJQTGCG-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 C1C "SYSTEMATIC NAME" ACDLabs 12.01 "1,1'-binaphthalene-2,2'-dicarboxylic acid" C1C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "1-(2-carboxynaphthalen-1-yl)naphthalene-2-carboxylic 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 C1C "Create component" 2010-04-19 RCSB C1C "Modify aromatic_flag" 2011-06-04 RCSB C1C "Modify descriptor" 2011-06-04 RCSB C1C "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id C1C _pdbx_chem_comp_synonyms.name "1-(2-carboxynaphth-1yl)-2-naphthoic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##