data_A1V # _chem_comp.id A1V _chem_comp.name "2,2'-(6-(2'-(aminomethyl)-[2,4'-bithiazol]-4-yl)pyridine-2,5-diyl)bis(thiazole-4-carboxylic acid)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H12 N6 O4 S4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-05 _chem_comp.pdbx_modified_date 2022-03-16 _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 528.607 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A1V _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 5W99 _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 A1V C10 C1 C 0 1 Y N N 21.700 -1.785 2.954 -0.105 -0.370 1.034 C10 A1V 1 A1V C13 C2 C 0 1 Y N N 20.637 -1.498 1.960 0.887 0.564 0.457 C13 A1V 2 A1V C15 C3 C 0 1 Y N N 19.936 -2.092 -0.188 3.059 0.976 -0.231 C15 A1V 3 A1V C17 C4 C 0 1 Y N N 18.640 -0.544 1.083 1.442 2.734 -0.458 C17 A1V 4 A1V C21 C5 C 0 1 Y N N 18.231 1.219 5.109 -2.685 3.629 0.107 C21 A1V 5 A1V C22 C6 C 0 1 Y N N 19.329 2.003 5.099 -3.296 2.622 0.793 C22 A1V 6 A1V C24 C7 C 0 1 N N N 17.078 1.425 6.144 -3.393 4.852 -0.304 C24 A1V 7 A1V N01 N1 N 0 1 N N N 26.820 -1.456 8.940 -4.438 -3.726 -3.591 N01 A1V 8 A1V C02 C8 C 0 1 N N N 25.409 -1.526 9.338 -5.045 -2.681 -2.757 C02 A1V 9 A1V C03 C9 C 0 1 Y N N 24.378 -1.279 8.231 -4.492 -2.770 -1.358 C03 A1V 10 A1V N04 N2 N 0 1 Y N N 24.333 -1.837 7.019 -3.447 -2.144 -0.942 N04 A1V 11 A1V C05 C10 C 0 1 Y N N 23.188 -1.349 6.270 -3.095 -2.328 0.324 C05 A1V 12 A1V C06 C11 C 0 1 Y N N 22.477 -0.437 6.970 -3.908 -3.166 1.003 C06 A1V 13 A1V S07 S1 S 0 1 Y N N 23.111 -0.155 8.503 -5.168 -3.709 -0.101 S07 A1V 14 A1V C08 C12 C 0 1 Y N N 22.818 -1.712 4.937 -1.919 -1.675 0.936 C08 A1V 15 A1V N09 N3 N 0 1 Y N N 21.756 -1.273 4.254 -1.109 -0.862 0.326 N09 A1V 16 A1V C11 C13 C 0 1 Y N N 22.733 -2.636 2.673 -0.047 -0.783 2.317 C11 A1V 17 A1V S12 S2 S 0 1 Y N N 23.815 -2.802 4.015 -1.393 -1.883 2.603 S12 A1V 18 A1V N14 N4 N 0 1 Y N N 20.794 -2.169 0.839 2.140 0.171 0.288 N14 A1V 19 A1V C16 C14 C 0 1 Y N N 18.820 -1.265 -0.098 2.736 2.277 -0.621 C16 A1V 20 A1V C18 C15 C 0 1 Y N N 19.525 -0.638 2.184 0.491 1.864 0.086 C18 A1V 21 A1V C19 C16 C 0 1 Y N N 19.232 0.202 3.347 -0.907 2.302 0.268 C19 A1V 22 A1V N20 N5 N 0 1 Y N N 18.174 0.210 4.104 -1.401 3.426 -0.155 N20 A1V 23 A1V S23 S3 S 0 1 Y N N 20.377 1.493 3.796 -2.160 1.380 1.090 S23 A1V 24 A1V O25 O1 O 0 1 N N N 17.163 2.427 6.879 -2.737 5.816 -0.980 O25 A1V 25 A1V O26 O2 O 0 1 N N N 16.166 0.595 6.107 -4.570 4.992 -0.034 O26 A1V 26 A1V C27 C17 C 0 1 Y N N 20.253 -2.839 -1.327 4.443 0.486 -0.404 C27 A1V 27 A1V N28 N6 N 0 1 Y N N 19.556 -3.096 -2.389 4.863 -0.698 -0.081 N28 A1V 28 A1V C29 C18 C 0 1 Y N N 20.231 -3.910 -3.319 6.144 -0.943 -0.317 C29 A1V 29 A1V C30 C19 C 0 1 Y N N 21.489 -4.267 -2.943 6.834 0.096 -0.868 C30 A1V 30 A1V S31 S4 S 0 1 Y N N 21.880 -3.575 -1.391 5.771 1.417 -1.086 S31 A1V 31 A1V C32 C20 C 0 1 N N N 19.594 -4.347 -4.638 6.774 -2.235 -0.001 C32 A1V 32 A1V O33 O3 O 0 1 N N N 20.315 -4.985 -5.436 7.955 -2.408 -0.232 O33 A1V 33 A1V O34 O4 O 0 1 N N N 18.401 -4.012 -4.803 6.043 -3.227 0.543 O34 A1V 34 A1V H1 H1 H 0 1 N N N 17.788 0.115 1.161 1.169 3.737 -0.752 H1 A1V 35 A1V H2 H2 H 0 1 N N N 19.528 2.814 5.784 -4.332 2.611 1.098 H2 A1V 36 A1V H3 H3 H 0 1 N N N 27.400 -1.632 9.735 -4.581 -4.640 -3.188 H3 A1V 37 A1V H4 H4 H 0 1 N N N 27.002 -2.143 8.236 -4.793 -3.688 -4.535 H4 A1V 38 A1V H6 H6 H 0 1 N N N 25.245 -0.773 10.123 -4.816 -1.702 -3.177 H6 A1V 39 A1V H7 H7 H 0 1 N N N 25.226 -2.530 9.748 -6.126 -2.820 -2.730 H7 A1V 40 A1V H8 H8 H 0 1 N N N 21.597 0.057 6.587 -3.804 -3.452 2.039 H8 A1V 41 A1V H9 H9 H 0 1 N N N 22.859 -3.143 1.728 0.697 -0.489 3.043 H9 A1V 42 A1V H10 H10 H 0 1 N N N 18.117 -1.184 -0.914 3.493 2.923 -1.041 H10 A1V 43 A1V H11 H11 H 0 1 N N N 16.397 2.476 7.438 -3.244 6.601 -1.229 H11 A1V 44 A1V H12 H12 H 0 1 N N N 22.152 -4.891 -3.524 7.883 0.084 -1.129 H12 A1V 45 A1V H13 H13 H 0 1 N N N 18.100 -4.318 -5.650 6.501 -4.058 0.733 H13 A1V 46 # # 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 A1V O33 C32 DOUB N N 1 A1V O34 C32 SING N N 2 A1V C32 C29 SING N N 3 A1V C29 C30 DOUB Y N 4 A1V C29 N28 SING Y N 5 A1V C30 S31 SING Y N 6 A1V N28 C27 DOUB Y N 7 A1V S31 C27 SING Y N 8 A1V C27 C15 SING N N 9 A1V C15 C16 DOUB Y N 10 A1V C15 N14 SING Y N 11 A1V C16 C17 SING Y N 12 A1V N14 C13 DOUB Y N 13 A1V C17 C18 DOUB Y N 14 A1V C13 C18 SING Y N 15 A1V C13 C10 SING N N 16 A1V C18 C19 SING N N 17 A1V C11 C10 DOUB Y N 18 A1V C11 S12 SING Y N 19 A1V C10 N09 SING Y N 20 A1V C19 S23 SING Y N 21 A1V C19 N20 DOUB Y N 22 A1V S23 C22 SING Y N 23 A1V S12 C08 SING Y N 24 A1V N20 C21 SING Y N 25 A1V N09 C08 DOUB Y N 26 A1V C08 C05 SING N N 27 A1V C22 C21 DOUB Y N 28 A1V C21 C24 SING N N 29 A1V O26 C24 DOUB N N 30 A1V C24 O25 SING N N 31 A1V C05 C06 DOUB Y N 32 A1V C05 N04 SING Y N 33 A1V C06 S07 SING Y N 34 A1V N04 C03 DOUB Y N 35 A1V C03 S07 SING Y N 36 A1V C03 C02 SING N N 37 A1V N01 C02 SING N N 38 A1V C17 H1 SING N N 39 A1V C22 H2 SING N N 40 A1V N01 H3 SING N N 41 A1V N01 H4 SING N N 42 A1V C02 H6 SING N N 43 A1V C02 H7 SING N N 44 A1V C06 H8 SING N N 45 A1V C11 H9 SING N N 46 A1V C16 H10 SING N N 47 A1V O25 H11 SING N N 48 A1V C30 H12 SING N N 49 A1V O34 H13 SING N N 50 # # 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 A1V SMILES ACDLabs 12.01 "c2(nc(c1nc(CN)sc1)sc2)c3c(ccc(n3)c4nc(cs4)C(=O)O)c5scc(C(O)=O)n5" A1V InChI InChI 1.03 "InChI=1S/C20H12N6O4S4/c21-3-14-22-11(5-31-14)18-24-10(4-33-18)15-8(16-25-12(6-32-16)19(27)28)1-2-9(23-15)17-26-13(7-34-17)20(29)30/h1-2,4-7H,3,21H2,(H,27,28)(H,29,30)" A1V InChIKey InChI 1.03 YMFHXIFIYXCKLO-UHFFFAOYSA-N A1V SMILES_CANONICAL CACTVS 3.385 "NCc1scc(n1)c2scc(n2)c3nc(ccc3c4scc(n4)C(O)=O)c5scc(n5)C(O)=O" A1V SMILES CACTVS 3.385 "NCc1scc(n1)c2scc(n2)c3nc(ccc3c4scc(n4)C(O)=O)c5scc(n5)C(O)=O" A1V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(nc(c1c2nc(cs2)C(=O)O)c3csc(n3)c4csc(n4)CN)c5nc(cs5)C(=O)O" A1V SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(nc(c1c2nc(cs2)C(=O)O)c3csc(n3)c4csc(n4)CN)c5nc(cs5)C(=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 A1V "SYSTEMATIC NAME" ACDLabs 12.01 "2,2'-{6-[2'-(aminomethyl)[2,4'-bi-1,3-thiazol]-4-yl]pyridine-2,5-diyl}di(1,3-thiazole-4-carboxylic acid)" A1V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[2-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-6-(4-carboxy-1,3-thiazol-2-yl)pyridin-3-yl]-1,3-thiazole-4-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 A1V "Create component" 2017-07-05 RCSB A1V "Initial release" 2017-11-22 RCSB A1V "Modify name" 2022-03-16 RCSB ##