data_GQB # _chem_comp.id GQB _chem_comp.name "~{N}-[(2-azanyl-3~{H}-1,3-benzothiazol-6-yl)methyl]-1~{H}-indole-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H16 N4 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-03 _chem_comp.pdbx_modified_date 2019-04-05 _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 324.400 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GQB _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 6HT3 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 GQB C21 C1 C 0 1 Y N N -54.166 12.794 -0.273 -4.066 0.048 -0.911 C21 GQB 1 GQB C10 C2 C 0 1 Y N N -57.910 9.678 -7.134 4.280 -1.060 -0.197 C10 GQB 2 GQB C02 C3 C 0 1 N N N -55.671 12.532 -5.957 1.919 1.698 0.288 C02 GQB 3 GQB C03 C4 C 0 1 Y N N -56.346 11.343 -6.661 3.070 0.789 0.174 C03 GQB 4 GQB C04 C5 C 0 1 Y N N -55.835 10.545 -7.716 4.363 1.121 0.425 C04 GQB 5 GQB C05 C6 C 0 1 Y N N -56.835 9.502 -8.013 5.155 -0.030 0.199 C05 GQB 6 GQB C06 C7 C 0 1 Y N N -56.847 8.446 -8.982 6.529 -0.287 0.295 C06 GQB 7 GQB C07 C8 C 0 1 Y N N -57.965 7.599 -9.022 7.009 -1.531 0.006 C07 GQB 8 GQB C08 C9 C 0 1 Y N N -59.046 7.776 -8.140 6.148 -2.548 -0.384 C08 GQB 9 GQB C09 C10 C 0 1 Y N N -59.051 8.789 -7.197 4.794 -2.320 -0.492 C09 GQB 10 GQB C13 C11 C 0 1 N N N -55.684 14.510 -4.178 -0.469 2.156 0.125 C13 GQB 11 GQB C14 C12 C 0 1 Y N N -55.133 13.976 -2.766 -1.731 1.415 -0.236 C14 GQB 12 GQB C15 C13 C 0 1 Y N N -54.902 12.590 -2.625 -2.455 0.751 0.744 C15 GQB 13 GQB C16 C14 C 0 1 Y N N -54.431 12.030 -1.419 -3.600 0.082 0.405 C16 GQB 14 GQB C18 C15 C 0 1 N N N -53.570 10.782 0.686 -5.723 -1.229 0.113 C18 GQB 15 GQB C22 C16 C 0 1 Y N N -54.399 14.202 -0.391 -3.330 0.728 -1.889 C22 GQB 16 GQB C23 C17 C 0 1 Y N N -54.876 14.760 -1.613 -2.178 1.400 -1.547 C23 GQB 17 GQB N11 N1 N 0 1 Y N N -57.615 10.761 -6.327 3.008 -0.538 -0.206 N11 GQB 18 GQB N12 N2 N 0 1 N N N -56.292 13.380 -4.967 0.678 1.251 0.011 N12 GQB 19 GQB N19 N3 N 0 1 N N N -53.143 9.813 1.572 -6.847 -1.969 0.195 N19 GQB 20 GQB N20 N4 N 0 1 N N N -53.682 12.076 0.904 -5.231 -0.685 -1.001 N20 GQB 21 GQB O01 O1 O 0 1 N N N -54.471 12.784 -6.223 2.087 2.852 0.632 O01 GQB 22 GQB S17 S1 S 0 1 N N N -54.069 10.335 -1.046 -4.786 -0.867 1.309 S17 GQB 23 GQB H041 H1 H 0 0 N N N -54.885 10.677 -8.212 4.722 2.090 0.739 H041 GQB 24 GQB H061 H2 H 0 0 N N N -56.019 8.306 -9.662 7.207 0.498 0.598 H061 GQB 25 GQB H071 H3 H 0 0 N N N -57.996 6.796 -9.744 8.069 -1.726 0.081 H071 GQB 26 GQB H081 H4 H 0 0 N N N -59.891 7.106 -8.200 6.544 -3.527 -0.610 H081 GQB 27 GQB H091 H5 H 0 0 N N N -59.886 8.913 -6.524 4.133 -3.117 -0.796 H091 GQB 28 GQB H131 H6 H 0 0 N N N -54.852 14.945 -4.751 -0.335 2.998 -0.553 H131 GQB 29 GQB H132 H7 H 0 0 N N N -56.449 15.280 -4.000 -0.543 2.522 1.149 H132 GQB 30 GQB H151 H8 H 0 0 N N N -55.092 11.939 -3.466 -2.116 0.762 1.769 H151 GQB 31 GQB H221 H9 H 0 0 N N N -54.211 14.848 0.454 -3.667 0.725 -2.916 H221 GQB 32 GQB H231 H10 H 0 0 N N N -55.049 15.825 -1.663 -1.615 1.917 -2.309 H231 GQB 33 GQB H111 H11 H 0 0 N N N -58.213 11.098 -5.599 2.201 -1.021 -0.440 H111 GQB 34 GQB H121 H12 H 0 0 N N N -57.256 13.192 -4.780 0.544 0.330 -0.263 H121 GQB 35 GQB H191 H13 H 0 0 N N N -53.099 8.856 1.284 -7.371 -2.144 -0.603 H191 GQB 36 GQB H192 H14 H 0 0 N N N -52.877 10.068 2.502 -7.131 -2.326 1.050 H192 GQB 37 GQB H201 H15 H 0 0 N N N -53.461 12.516 1.774 -5.681 -0.802 -1.853 H201 GQB 38 GQB H1 H16 H 0 1 N N N -55.104 9.551 -1.108 -4.135 -2.020 1.544 H1 GQB 39 # # 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 GQB C07 C06 DOUB Y N 1 GQB C07 C08 SING Y N 2 GQB C06 C05 SING Y N 3 GQB C08 C09 DOUB Y N 4 GQB C05 C04 SING Y N 5 GQB C05 C10 DOUB Y N 6 GQB C04 C03 DOUB Y N 7 GQB C09 C10 SING Y N 8 GQB C10 N11 SING Y N 9 GQB C03 N11 SING Y N 10 GQB C03 C02 SING N N 11 GQB O01 C02 DOUB N N 12 GQB C02 N12 SING N N 13 GQB N12 C13 SING N N 14 GQB C13 C14 SING N N 15 GQB C14 C15 DOUB Y N 16 GQB C14 C23 SING Y N 17 GQB C15 C16 SING Y N 18 GQB C23 C22 DOUB Y N 19 GQB C16 S17 SING N N 20 GQB C16 C21 DOUB Y N 21 GQB S17 C18 DOUB N N 22 GQB C22 C21 SING Y N 23 GQB C21 N20 SING N N 24 GQB C18 N20 SING N N 25 GQB C18 N19 SING N N 26 GQB C04 H041 SING N N 27 GQB C06 H061 SING N N 28 GQB C07 H071 SING N N 29 GQB C08 H081 SING N N 30 GQB C09 H091 SING N N 31 GQB C13 H131 SING N N 32 GQB C13 H132 SING N N 33 GQB C15 H151 SING N N 34 GQB C22 H221 SING N N 35 GQB C23 H231 SING N N 36 GQB N11 H111 SING N N 37 GQB N12 H121 SING N N 38 GQB N19 H191 SING N N 39 GQB N19 H192 SING N N 40 GQB N20 H201 SING N N 41 GQB S17 H1 SING N N 42 # # 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 GQB InChI InChI 1.03 "InChI=1S/C17H16N4OS/c18-17-21-13-6-5-10(7-15(13)23-17)9-19-16(22)14-8-11-3-1-2-4-12(11)20-14/h1-8,20-21,23H,9,18H2,(H,19,22)" GQB InChIKey InChI 1.03 GAUGHKFDIIXTPX-UHFFFAOYSA-N GQB SMILES_CANONICAL CACTVS 3.385 "NC1=[SH]c2cc(CNC(=O)c3[nH]c4ccccc4c3)ccc2N1" GQB SMILES CACTVS 3.385 "NC1=[SH]c2cc(CNC(=O)c3[nH]c4ccccc4c3)ccc2N1" GQB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)cc([nH]2)C(=O)NCc3ccc4c(c3)S=C(N4)N" GQB SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)cc([nH]2)C(=O)NCc3ccc4c(c3)S=C(N4)N" # _pdbx_chem_comp_identifier.comp_id GQB _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "~{N}-[(2-azanyl-3~{H}-1,3-benzothiazol-6-yl)methyl]-1~{H}-indole-2-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GQB "Create component" 2018-10-03 EBI GQB "Initial release" 2019-04-10 RCSB ##