data_30S # _chem_comp.id 30S _chem_comp.name "2-{[(2,4-diaminoquinazolin-5-yl)oxy]methyl}benzenesulfonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H14 N4 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-14 _chem_comp.pdbx_modified_date 2015-05-08 _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 346.361 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 30S _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4QDE _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 30S C1 C1 C 0 1 Y N N 38.615 36.816 10.372 -2.423 3.199 -0.098 C1 30S 1 30S C2 C2 C 0 1 Y N N 39.870 37.296 10.078 -3.776 2.925 -0.149 C2 30S 2 30S C3 C3 C 0 1 Y N N 40.210 38.597 10.400 -4.218 1.615 -0.116 C3 30S 3 30S C4 C4 C 0 1 Y N N 39.267 39.425 10.996 -3.305 0.580 -0.032 C4 30S 4 30S C5 C5 C 0 1 Y N N 37.987 38.951 11.340 -1.951 0.855 0.018 C5 30S 5 30S C6 C6 C 0 1 Y N N 37.684 37.628 11.001 -1.510 2.164 -0.014 C6 30S 6 30S C7 C7 C 0 1 N N N 36.975 39.772 12.099 -0.956 -0.273 0.110 C7 30S 7 30S O1 O1 O 0 1 N N N 35.714 39.105 12.188 0.370 0.252 0.022 O1 30S 8 30S C8 C8 C 0 1 Y N N 34.778 39.285 11.204 1.387 -0.645 -0.023 C8 30S 9 30S C9 C9 C 0 1 Y N N 34.941 40.052 10.069 1.121 -1.998 -0.093 C9 30S 10 30S C10 C10 C 0 1 Y N N 33.856 40.320 9.252 2.157 -2.923 -0.145 C10 30S 11 30S C11 C11 C 0 1 Y N N 32.623 39.805 9.522 3.461 -2.522 -0.128 C11 30S 12 30S C12 C12 C 0 1 Y N N 32.426 38.989 10.661 3.770 -1.157 -0.057 C12 30S 13 30S C13 C13 C 0 1 Y N N 33.527 38.698 11.528 2.721 -0.208 -0.004 C13 30S 14 30S C14 C14 C 0 1 Y N N 33.174 37.788 12.624 3.059 1.164 0.062 C14 30S 15 30S N1 N1 N 0 1 Y N N 31.956 37.276 12.800 4.342 1.497 0.077 N1 30S 16 30S C15 C15 C 0 1 Y N N 30.996 37.641 11.919 5.297 0.573 0.031 C15 30S 17 30S N2 N2 N 0 1 Y N N 31.169 38.479 10.872 5.038 -0.719 -0.037 N2 30S 18 30S N3 N3 N 0 1 N N N 29.785 37.102 12.091 6.618 0.984 0.049 N3 30S 19 30S N4 N4 N 0 1 N N N 34.112 37.393 13.502 2.078 2.132 0.110 N4 30S 20 30S S1 S1 S 0 1 N N N 39.854 41.035 11.122 -3.868 -1.089 0.011 S1 30S 21 30S O2 O2 O 0 1 N N N 41.202 41.031 11.534 -4.080 -1.476 -1.340 O2 30S 22 30S O3 O3 O 0 1 N N N 38.945 41.846 11.833 -2.995 -1.784 0.891 O3 30S 23 30S H1 H1 H 0 1 N N N 38.353 35.801 10.111 -2.078 4.222 -0.129 H1 30S 24 30S H2 H2 H 0 1 N N N 40.592 36.655 9.594 -4.489 3.733 -0.215 H2 30S 25 30S H3 H3 H 0 1 N N N 41.202 38.967 10.189 -5.275 1.400 -0.155 H3 30S 26 30S H4 H4 H 0 1 N N N 36.707 37.232 11.234 -0.452 2.378 0.021 H4 30S 27 30S H6 H6 H 0 1 N N N 37.354 39.955 13.115 -1.080 -0.791 1.061 H6 30S 28 30S H5 H5 H 0 1 N N N 36.835 40.732 11.582 -1.125 -0.973 -0.709 H5 30S 29 30S H7 H7 H 0 1 N N N 35.916 40.444 9.818 0.097 -2.342 -0.108 H7 30S 30 30S H8 H8 H 0 1 N N N 33.989 40.949 8.384 1.926 -3.976 -0.199 H8 30S 31 30S H9 H9 H 0 1 N N N 31.794 40.021 8.864 4.253 -3.254 -0.168 H9 30S 32 30S H10 H10 H 0 1 N N N 29.170 37.428 11.373 6.831 1.929 0.094 H10 30S 33 30S H11 H11 H 0 1 N N N 29.854 36.105 12.044 7.331 0.326 0.016 H11 30S 34 30S H12 H12 H 0 1 N N N 33.707 36.757 14.159 1.198 1.914 0.454 H12 30S 35 30S H13 H13 H 0 1 N N N 34.856 36.938 13.013 2.268 3.031 -0.201 H13 30S 36 30S O4 O4 O 0 1 N Y N ? ? ? -5.236 -1.086 0.677 O4 30S 37 30S H14 H14 H 0 1 N Y N ? ? ? -5.639 -1.962 0.752 H14 30S 38 # 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 30S C10 C11 DOUB Y N 1 30S C10 C9 SING Y N 2 30S C11 C12 SING Y N 3 30S C9 C8 DOUB Y N 4 30S C2 C1 DOUB Y N 5 30S C2 C3 SING Y N 6 30S C1 C6 SING Y N 7 30S C3 C4 DOUB Y N 8 30S C12 N2 DOUB Y N 9 30S C12 C13 SING Y N 10 30S N2 C15 SING Y N 11 30S C4 S1 SING N N 12 30S C4 C5 SING Y N 13 30S C6 C5 DOUB Y N 14 30S S1 O2 DOUB N N 15 30S S1 O3 DOUB N N 16 30S C8 C13 SING Y N 17 30S C8 O1 SING N N 18 30S C5 C7 SING N N 19 30S C13 C14 DOUB Y N 20 30S C15 N3 SING N N 21 30S C15 N1 DOUB Y N 22 30S C7 O1 SING N N 23 30S C14 N1 SING Y N 24 30S C14 N4 SING N N 25 30S C1 H1 SING N N 26 30S C2 H2 SING N N 27 30S C3 H3 SING N N 28 30S C6 H4 SING N N 29 30S C7 H6 SING N N 30 30S C7 H5 SING N N 31 30S C9 H7 SING N N 32 30S C10 H8 SING N N 33 30S C11 H9 SING N N 34 30S N3 H10 SING N N 35 30S N3 H11 SING N N 36 30S N4 H12 SING N N 37 30S N4 H13 SING N N 38 30S S1 O4 SING N N 39 30S O4 H14 SING N N 40 # 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 30S SMILES ACDLabs 12.01 "O=S(=O)(O)c1ccccc1COc3c2c(nc(nc2N)N)ccc3" 30S InChI InChI 1.03 "InChI=1S/C15H14N4O4S/c16-14-13-10(18-15(17)19-14)5-3-6-11(13)23-8-9-4-1-2-7-12(9)24(20,21)22/h1-7H,8H2,(H,20,21,22)(H4,16,17,18,19)" 30S InChIKey InChI 1.03 RZCCCBZCJSAGMZ-UHFFFAOYSA-N 30S SMILES_CANONICAL CACTVS 3.385 "Nc1nc(N)c2c(OCc3ccccc3[S](O)(=O)=O)cccc2n1" 30S SMILES CACTVS 3.385 "Nc1nc(N)c2c(OCc3ccccc3[S](O)(=O)=O)cccc2n1" 30S SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)COc2cccc3c2c(nc(n3)N)N)S(=O)(=O)O" 30S SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)COc2cccc3c2c(nc(n3)N)N)S(=O)(=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 30S "SYSTEMATIC NAME" ACDLabs 12.01 "2-{[(2,4-diaminoquinazolin-5-yl)oxy]methyl}benzenesulfonic acid" 30S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[[2,4-bis(azanyl)quinazolin-5-yl]oxymethyl]benzenesulfonic 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 30S "Create component" 2014-05-14 RCSB 30S "Initial release" 2015-05-13 RCSB #