data_3LS # _chem_comp.id 3LS _chem_comp.name ;3''',4'-bis(carboxymethyl)-2,2':5',2'':5'',2''':5''',2''''-quinquethiophene-5,5''''-dicarboxylic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H16 O8 S5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-09-17 _chem_comp.pdbx_modified_date 2017-01-26 _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 616.725 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3LS _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 2MUS _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 3LS OAA OAA O 0 1 N N N -1.672 -4.911 -16.908 -2.477 1.682 -2.303 OAA 3LS 1 3LS CAF CAF C 0 1 Y N N 3.296 -5.500 -16.218 -6.653 -0.741 0.086 CAF 3LS 2 3LS CAG CAG C 0 1 Y N N 2.109 -4.966 -16.497 -5.211 -0.475 0.068 CAG 3LS 3 3LS CAI CAI C 0 1 Y N N 0.739 -2.906 -16.779 -2.699 -0.475 0.036 CAI 3LS 4 3LS CAJ CAJ C 0 1 Y N N -0.135 -2.087 -17.358 -1.256 -0.742 0.017 CAJ 3LS 5 3LS CAL CAL C 0 1 Y N N -2.451 -1.238 -17.709 1.256 -0.742 -0.016 CAL 3LS 6 3LS CAM CAM C 0 1 Y N N -3.760 -1.228 -17.467 2.699 -0.475 -0.036 CAM 3LS 7 3LS CAO CAO C 0 1 Y N N -5.662 -0.929 -15.882 5.211 -0.475 -0.072 CAO 3LS 8 3LS CAR CAR C 0 1 Y N N -9.230 0.164 -15.862 9.165 -0.742 -0.119 CAR 3LS 9 3LS CAS CAS C 0 1 N N N -10.372 0.290 -16.527 10.559 -0.486 -0.136 CAS 3LS 10 3LS OAU OAU O 0 1 N N N -6.135 -4.248 -19.340 2.472 1.689 2.296 OAU 3LS 11 3LS CAW CAW C 0 1 Y N N 4.479 -7.268 -15.470 -8.591 -1.986 0.112 CAW 3LS 12 3LS CAX CAX C 0 1 Y N N 3.459 -6.426 -15.273 -7.227 -1.986 0.094 CAX 3LS 13 3LS CAY CAY C 0 1 Y N N 1.209 -4.744 -15.537 -4.640 0.766 0.060 CAY 3LS 14 3LS CAZ CAZ C 0 1 Y N N 0.455 -3.655 -15.715 -3.270 0.766 0.042 CAZ 3LS 15 3LS CBA CBA C 0 1 Y N N -0.393 -0.882 -16.847 -0.685 -1.982 0.011 CBA 3LS 16 3LS CBB CBB C 0 1 Y N N -1.631 -0.416 -17.054 0.686 -1.982 -0.007 CBB 3LS 17 3LS CBH CBH C 0 1 N N N -0.932 -3.604 -15.072 -2.458 2.036 0.026 CBH 3LS 18 3LS CBI CBI C 0 1 N N N -4.295 -3.609 -17.983 2.458 2.036 -0.034 CBI 3LS 19 3LS CBL CBL C 0 1 N N N -5.655 -4.279 -18.188 2.103 2.393 1.386 CBL 3LS 20 3LS CAC CAC C 0 1 N N N 5.721 -8.088 -17.261 -10.558 -0.486 0.149 CAC 3LS 21 3LS CAD CAD C 0 1 Y N N 5.167 -7.079 -16.596 -9.165 -0.742 0.129 CAD 3LS 22 3LS CAP CAP C 0 1 Y N N -6.861 -0.463 -15.543 6.654 -0.741 -0.094 CAP 3LS 23 3LS OAB OAB O 0 1 N N N 6.477 -7.855 -18.230 -11.347 -1.413 0.152 OAB 3LS 24 3LS OAT OAT O 0 1 N N N -10.365 0.644 -17.724 11.347 -1.413 -0.158 OAT 3LS 25 3LS OAV OAV O 0 1 N N N 5.459 -9.268 -16.942 -11.010 0.786 0.165 OAV 3LS 26 3LS SAE SAE S 0 1 Y N N 4.481 -5.748 -17.417 -7.909 0.489 0.110 SAE 3LS 27 3LS SAH SAH S 0 1 Y N N 1.951 -3.725 -17.656 -3.955 -1.706 0.060 SAH 3LS 28 3LS SAK SAK S 0 1 Y N N -1.578 -2.662 -18.070 0.000 0.489 -0.008 SAK 3LS 29 3LS SAN SAN S 0 1 Y N N -4.491 0.066 -16.626 3.955 -1.706 -0.058 SAN 3LS 30 3LS SAQ SAQ S 0 1 Y N N -7.730 0.641 -16.516 7.910 0.489 -0.094 SAQ 3LS 31 3LS CBC CBC C 0 1 Y N N -4.462 -2.324 -17.175 3.271 0.766 -0.045 CBC 3LS 32 3LS CBD CBD C 0 1 Y N N -5.474 -2.179 -16.312 4.640 0.766 -0.064 CBD 3LS 33 3LS CBE CBE C 0 1 Y N N -7.733 -1.157 -14.813 7.227 -1.986 -0.106 CBE 3LS 34 3LS CBF CBF C 0 1 Y N N -9.015 -0.807 -14.976 8.592 -1.986 -0.126 CBF 3LS 35 3LS CBJ CBJ C 0 1 N N N -1.799 -4.705 -15.683 -2.106 2.388 -1.396 CBJ 3LS 36 3LS OBG OBG O 0 1 N N N -11.458 0.104 -15.940 11.012 0.786 -0.127 OBG 3LS 37 3LS OBK OBK O 0 1 N N N -2.559 -5.325 -14.908 -1.380 3.488 -1.655 OBK 3LS 38 3LS OBM OBM O 0 1 N N N -6.199 -4.781 -17.181 1.377 3.493 1.640 OBM 3LS 39 3LS HAW HAW H 0 1 N N N 4.728 -8.048 -14.765 -9.173 -2.895 0.120 HAW 3LS 40 3LS HAX HAX H 0 1 N N N 2.813 -6.492 -14.410 -6.644 -2.895 0.087 HAX 3LS 41 3LS HAY HAY H 0 1 N N N 1.098 -5.394 -14.682 -5.222 1.675 0.066 HAY 3LS 42 3LS HBA HBA H 0 1 N N N 0.349 -0.318 -16.301 -1.267 -2.892 0.020 HBA 3LS 43 3LS HBB HBB H 0 1 N N N -1.944 0.560 -16.713 1.268 -2.892 -0.010 HBB 3LS 44 3LS HBH HBH H 0 1 N N N -0.843 -3.763 -13.987 -3.039 2.845 0.468 HBH 3LS 45 3LS HBI HBI H 0 1 N N N -1.392 -2.623 -15.262 -1.543 1.889 0.601 HBI 3LS 46 3LS HBK HBK H 0 1 N N N -3.629 -4.296 -17.441 1.545 1.887 -0.611 HBK 3LS 47 3LS HBJ HBJ H 0 1 N N N -3.856 -3.369 -18.963 3.040 2.843 -0.478 HBJ 3LS 48 3LS H1 H1 H 0 1 N N N 5.909 -9.863 -17.530 -11.975 0.860 0.178 H1 3LS 49 3LS HBD HBD H 0 1 N N N -6.089 -3.006 -15.989 5.223 1.675 -0.072 HBD 3LS 50 3LS HBE HBE H 0 1 N N N -7.428 -1.944 -14.139 6.645 -2.895 -0.101 HBE 3LS 51 3LS HBF HBF H 0 1 N N N -9.818 -1.278 -14.428 9.174 -2.895 -0.146 HBF 3LS 52 3LS H2 H2 H 0 1 N N N -12.175 0.273 -16.539 11.976 0.860 -0.139 H2 3LS 53 3LS H3 H3 H 0 1 N N N -3.035 -5.988 -15.394 -1.180 3.673 -2.583 H3 3LS 54 3LS H4 H4 H 0 1 N N N -7.044 -5.141 -17.423 1.174 3.681 2.566 H4 3LS 55 # 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 3LS OAU CBL DOUB N N 1 3LS OAB CAC DOUB N N 2 3LS CBL CBI SING N N 3 3LS CBL OBM SING N N 4 3LS SAK CAL SING Y N 5 3LS SAK CAJ SING Y N 6 3LS CBI CBC SING N N 7 3LS OAT CAS DOUB N N 8 3LS CAL CAM SING N N 9 3LS CAL CBB DOUB Y N 10 3LS SAH CAI SING Y N 11 3LS SAH CAG SING Y N 12 3LS CAM CBC DOUB Y N 13 3LS CAM SAN SING Y N 14 3LS SAE CAD SING Y N 15 3LS SAE CAF SING Y N 16 3LS CAJ CBA DOUB Y N 17 3LS CAJ CAI SING N N 18 3LS CAC OAV SING N N 19 3LS CAC CAD SING N N 20 3LS CBC CBD SING Y N 21 3LS CBB CBA SING Y N 22 3LS OAA CBJ DOUB N N 23 3LS CAI CAZ DOUB Y N 24 3LS SAN CAO SING Y N 25 3LS CAD CAW DOUB Y N 26 3LS CAS OBG SING N N 27 3LS CAS CAR SING N N 28 3LS SAQ CAR SING Y N 29 3LS SAQ CAP SING Y N 30 3LS CAG CAF SING N N 31 3LS CAG CAY DOUB Y N 32 3LS CBD CAO DOUB Y N 33 3LS CAF CAX DOUB Y N 34 3LS CAO CAP SING N N 35 3LS CAR CBF DOUB Y N 36 3LS CAZ CAY SING Y N 37 3LS CAZ CBH SING N N 38 3LS CBJ CBH SING N N 39 3LS CBJ OBK SING N N 40 3LS CAP CBE DOUB Y N 41 3LS CAW CAX SING Y N 42 3LS CBF CBE SING Y N 43 3LS CAW HAW SING N N 44 3LS CAX HAX SING N N 45 3LS CAY HAY SING N N 46 3LS CBA HBA SING N N 47 3LS CBB HBB SING N N 48 3LS CBH HBH SING N N 49 3LS CBH HBI SING N N 50 3LS CBI HBK SING N N 51 3LS CBI HBJ SING N N 52 3LS OAV H1 SING N N 53 3LS CBD HBD SING N N 54 3LS CBE HBE SING N N 55 3LS CBF HBF SING N N 56 3LS OBG H2 SING N N 57 3LS OBK H3 SING N N 58 3LS OBM H4 SING N N 59 # 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 3LS SMILES ACDLabs 12.01 "O=C(O)c1sc(cc1)c5sc(c4sc(c2sc(cc2CC(=O)O)c3sc(C(=O)O)cc3)cc4)c(c5)CC(=O)O" 3LS InChI InChI 1.03 "InChI=1S/C26H16O8S5/c27-21(28)9-11-7-19(13-1-5-17(35-13)25(31)32)38-23(11)15-3-4-16(37-15)24-12(10-22(29)30)8-20(39-24)14-2-6-18(36-14)26(33)34/h1-8H,9-10H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34)" 3LS InChIKey InChI 1.03 SZFMXSCJFCPHEZ-UHFFFAOYSA-N 3LS SMILES_CANONICAL CACTVS 3.385 "OC(=O)Cc1cc(sc1c2sc(cc2)c3sc(cc3CC(O)=O)c4sc(cc4)C(O)=O)c5sc(cc5)C(O)=O" 3LS SMILES CACTVS 3.385 "OC(=O)Cc1cc(sc1c2sc(cc2)c3sc(cc3CC(O)=O)c4sc(cc4)C(O)=O)c5sc(cc5)C(O)=O" 3LS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(sc1c2c(cc(s2)c3ccc(s3)C(=O)O)CC(=O)O)c4c(cc(s4)c5ccc(s5)C(=O)O)CC(=O)O" 3LS SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(sc1c2c(cc(s2)c3ccc(s3)C(=O)O)CC(=O)O)c4c(cc(s4)c5ccc(s5)C(=O)O)CC(=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 3LS "SYSTEMATIC NAME" ACDLabs 12.01 ;3''',4'-bis(carboxymethyl)-2,2':5',2'':5'',2''':5''',2''''-quinquethiophene-5,5''''-dicarboxylic acid ; 3LS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[5-[5-[5-(5-carboxythiophen-2-yl)-3-(2-hydroxy-2-oxoethyl)thiophen-2-yl]thiophen-2-yl]-4-(2-hydroxy-2-oxoethyl)thiophen-2-yl]thiophene-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 3LS "Create component" 2014-09-17 RCSB 3LS "Initial release" 2017-02-01 RCSB #