data_CBQ # _chem_comp.id CBQ _chem_comp.name "[(5-CHLORO-PYRIDIN-2-YLAMINO)-PHOSPHONO-METHYL]-PHOSPHONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H9 Cl N2 O6 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "[{(5-CHLORO-2-PYRIDINYL)AMINO} METHYLENE]-1,1-BISPHOSPHONATE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-04-20 _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 302.546 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CBQ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1T1S _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 CBQ O1 O1 O 0 1 N N N 17.244 9.712 61.961 0.694 1.245 3.733 O1 CBQ 1 CBQ P1 P1 P 0 1 N N N 17.222 10.440 60.598 1.210 0.186 2.636 P1 CBQ 2 CBQ O2 O2 O 0 1 N N N 18.427 11.231 60.427 1.134 -1.181 3.197 O2 CBQ 3 CBQ O3 O3 O 0 1 N N N 17.269 9.399 59.451 2.736 0.520 2.244 O3 CBQ 4 CBQ C1 C1 C 0 1 N N N 15.726 11.474 60.472 0.163 0.292 1.148 C1 CBQ 5 CBQ N1 N1 N 0 1 N N N 15.672 12.180 59.200 0.633 -0.672 0.150 N1 CBQ 6 CBQ C2 C2 C 0 1 Y N N 14.950 11.755 58.116 0.470 -0.405 -1.204 C2 CBQ 7 CBQ N2 N2 N 0 1 Y N N 14.975 12.537 56.961 0.902 -1.278 -2.100 N2 CBQ 8 CBQ C3 C3 C 0 1 Y N N 14.264 12.171 55.828 0.764 -1.066 -3.396 C3 CBQ 9 CBQ C4 C4 C 0 1 Y N N 13.522 11.008 55.869 0.168 0.088 -3.864 C4 CBQ 10 CBQ CL1 CL1 CL 0 0 N N N 12.570 10.590 54.502 -0.001 0.357 -5.571 CL1 CBQ 11 CBQ C5 C5 C 0 1 Y N N 13.479 10.202 57.000 -0.294 1.032 -2.955 C5 CBQ 12 CBQ C6 C6 C 0 1 Y N N 14.193 10.572 58.135 -0.139 0.779 -1.605 C6 CBQ 13 CBQ P2 P2 P 0 1 N N N 15.681 12.718 61.797 -1.563 -0.086 1.593 P2 CBQ 14 CBQ O4 O4 O 0 1 N N N 15.759 12.037 63.185 -2.414 -0.000 0.384 O4 CBQ 15 CBQ O5 O5 O 0 1 N N N 14.481 13.532 61.691 -1.647 -1.573 2.203 O5 CBQ 16 CBQ O6 O6 O 0 1 N N N 16.800 13.764 61.603 -2.080 0.973 2.689 O6 CBQ 17 CBQ HO1 HO1 H 0 1 N N N 17.249 8.773 61.819 1.273 1.157 4.502 HO1 CBQ 18 CBQ HO3 HO3 H 0 1 N N N 17.279 9.849 58.614 2.741 1.417 1.884 HO3 CBQ 19 CBQ H1 H1 H 0 1 N N N 14.867 10.792 60.558 0.219 1.299 0.735 H1 CBQ 20 CBQ HN1 HN1 H 0 1 N N N 16.195 13.028 59.112 1.057 -1.496 0.435 HN1 CBQ 21 CBQ H3 H3 H 0 1 N N N 14.290 12.780 54.937 1.124 -1.803 -4.098 H3 CBQ 22 CBQ H5 H5 H 0 1 N N N 12.895 9.294 56.998 -0.763 1.943 -3.296 H5 CBQ 23 CBQ H6 H6 H 0 1 N N N 14.166 9.956 59.022 -0.487 1.491 -0.871 H6 CBQ 24 CBQ HO5 HO5 H 0 1 N N N 14.140 13.710 62.560 -2.575 -1.733 2.424 HO5 CBQ 25 CBQ HO6 HO6 H 0 1 N N N 16.877 13.979 60.681 -1.500 0.884 3.458 HO6 CBQ 26 # # 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 CBQ O1 P1 SING N N 1 CBQ O1 HO1 SING N N 2 CBQ P1 O2 DOUB N N 3 CBQ P1 O3 SING N N 4 CBQ P1 C1 SING N N 5 CBQ O3 HO3 SING N N 6 CBQ C1 N1 SING N N 7 CBQ C1 P2 SING N N 8 CBQ C1 H1 SING N N 9 CBQ N1 C2 SING N N 10 CBQ N1 HN1 SING N N 11 CBQ C2 N2 DOUB Y N 12 CBQ C2 C6 SING Y N 13 CBQ N2 C3 SING Y N 14 CBQ C3 C4 DOUB Y N 15 CBQ C3 H3 SING N N 16 CBQ C4 CL1 SING N N 17 CBQ C4 C5 SING Y N 18 CBQ C5 C6 DOUB Y N 19 CBQ C5 H5 SING N N 20 CBQ C6 H6 SING N N 21 CBQ P2 O4 DOUB N N 22 CBQ P2 O5 SING N N 23 CBQ P2 O6 SING N N 24 CBQ O5 HO5 SING N N 25 CBQ O6 HO6 SING N N 26 # # 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 CBQ SMILES ACDLabs 10.04 "O=P(O)(O)C(Nc1ncc(Cl)cc1)P(=O)(O)O" CBQ SMILES_CANONICAL CACTVS 3.341 "O[P](O)(=O)C(Nc1ccc(Cl)cn1)[P](O)(O)=O" CBQ SMILES CACTVS 3.341 "O[P](O)(=O)C(Nc1ccc(Cl)cn1)[P](O)(O)=O" CBQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ncc1Cl)NC(P(=O)(O)O)P(=O)(O)O" CBQ SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ncc1Cl)NC(P(=O)(O)O)P(=O)(O)O" CBQ InChI InChI 1.03 "InChI=1S/C6H9ClN2O6P2/c7-4-1-2-5(8-3-4)9-6(16(10,11)12)17(13,14)15/h1-3,6H,(H,8,9)(H2,10,11,12)(H2,13,14,15)" CBQ InChIKey InChI 1.03 BNMYZGAZFGNKTH-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 CBQ "SYSTEMATIC NAME" ACDLabs 10.04 "{[(5-chloropyridin-2-yl)amino]methanediyl}bis(phosphonic acid)" CBQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[[(5-chloropyridin-2-yl)amino]-phosphono-methyl]phosphonic 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 CBQ "Create component" 2004-04-20 RCSB CBQ "Modify descriptor" 2011-06-04 RCSB CBQ "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CBQ _pdbx_chem_comp_synonyms.name "[{(5-CHLORO-2-PYRIDINYL)AMINO} METHYLENE]-1,1-BISPHOSPHONATE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##