data_C8A # _chem_comp.id C8A _chem_comp.name "{[(4-benzylphenyl)amino]methylene}bis(phosphonic acid)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H17 N O6 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-18 _chem_comp.pdbx_modified_date 2019-01-11 _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 357.235 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C8A _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 6B18 _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 C8A C10 C1 C 0 1 Y N N 18.835 13.312 21.160 -2.520 -1.382 0.682 C10 C8A 1 C8A C13 C2 C 0 1 Y N N 19.912 13.253 24.372 -4.950 0.799 0.980 C13 C8A 2 C8A C15 C3 C 0 1 Y N N 21.398 11.486 25.031 -6.249 1.514 -0.899 C15 C8A 3 C8A C17 C4 C 0 1 Y N N 19.825 11.127 23.259 -5.339 -0.700 -0.846 C17 C8A 4 C8A O01 O1 O 0 1 N N N 24.065 15.448 16.347 0.530 1.899 0.350 O01 C8A 5 C8A P02 P1 P 0 1 N N N 23.101 14.544 17.086 2.052 1.547 -0.040 P02 C8A 6 C8A O03 O2 O 0 1 N N N 22.942 13.241 16.324 2.260 1.791 -1.485 O03 C8A 7 C8A O04 O3 O 0 1 N N N 23.638 14.258 18.468 3.053 2.478 0.811 O04 C8A 8 C8A C05 C5 C 0 1 N N N 21.461 15.378 17.226 2.386 -0.205 0.335 C05 C8A 9 C8A N06 N1 N 0 1 N N N 20.438 14.338 17.353 1.476 -1.052 -0.439 N06 C8A 10 C8A C07 C6 C 0 1 Y N N 19.906 13.974 18.678 0.135 -1.163 -0.063 C07 C8A 11 C8A C08 C7 C 0 1 Y N N 20.063 14.846 19.770 -0.338 -0.466 1.041 C08 C8A 12 C8A C09 C8 C 0 1 Y N N 19.534 14.509 21.004 -1.664 -0.578 1.411 C09 C8A 13 C8A C11 C9 C 0 1 N N N 18.252 12.942 22.519 -3.967 -1.501 1.088 C11 C8A 14 C8A C12 C10 C 0 1 Y N N 19.355 12.425 23.414 -4.774 -0.438 0.388 C12 C8A 15 C8A C14 C11 C 0 1 Y N N 20.929 12.785 25.182 -5.689 1.774 0.338 C14 C8A 16 C8A C16 C12 C 0 1 Y N N 20.843 10.658 24.071 -6.070 0.279 -1.493 C16 C8A 17 C8A C18 C13 C 0 1 Y N N 18.677 12.448 20.076 -2.054 -2.073 -0.422 C18 C8A 18 C8A C19 C14 C 0 1 Y N N 19.204 12.783 18.838 -0.729 -1.966 -0.796 C19 C8A 19 C8A P20 P2 P 0 1 N N N 21.006 16.455 15.778 4.110 -0.603 -0.106 P20 C8A 20 C8A O21 O4 O 0 1 N N N 21.787 16.017 14.557 4.318 -0.359 -1.551 O21 C8A 21 C8A O22 O5 O 0 1 N N N 21.337 17.892 16.098 5.110 0.328 0.744 O22 C8A 22 C8A O23 O6 O 0 1 N N N 19.525 16.329 15.502 4.405 -2.151 0.225 O23 C8A 23 C8A H1 H1 H 0 1 N N N 19.552 14.265 24.487 -4.512 1.001 1.947 H1 C8A 24 C8A H2 H2 H 0 1 N N N 22.195 11.123 25.662 -6.828 2.276 -1.400 H2 C8A 25 C8A H3 H3 H 0 1 N N N 19.396 10.484 22.505 -5.202 -1.666 -1.309 H3 C8A 26 C8A H4 H4 H 0 1 N N N 24.370 15.011 15.560 -0.129 1.375 -0.125 H4 C8A 27 C8A H5 H5 H 0 1 N N N 23.764 13.322 18.572 3.989 2.321 0.627 H5 C8A 28 C8A H6 H6 H 0 1 N N N 21.500 16.027 18.113 2.233 -0.385 1.399 H6 C8A 29 C8A H7 H7 H 0 1 N N N 19.658 14.634 16.802 1.804 -1.537 -1.213 H7 C8A 30 C8A H8 H8 H 0 1 N N N 20.596 15.777 19.646 0.331 0.162 1.611 H8 C8A 31 C8A H9 H9 H 0 1 N N N 19.662 15.173 21.846 -2.032 -0.036 2.270 H9 C8A 32 C8A H10 H10 H 0 1 N N N 17.795 13.832 22.977 -4.343 -2.485 0.808 H10 C8A 33 C8A H11 H11 H 0 1 N N N 17.488 12.162 22.390 -4.054 -1.372 2.167 H11 C8A 34 C8A H12 H12 H 0 1 N N N 21.360 13.430 25.934 -5.831 2.738 0.803 H12 C8A 35 C8A H13 H13 H 0 1 N N N 21.204 9.647 23.956 -6.511 0.075 -2.458 H13 C8A 36 C8A H14 H14 H 0 1 N N N 18.144 11.517 20.201 -2.727 -2.697 -0.991 H14 C8A 37 C8A H15 H15 H 0 1 N N N 19.070 12.119 17.997 -0.365 -2.509 -1.656 H15 C8A 38 C8A H16 H16 H 0 1 N N N 21.966 18.221 15.466 6.047 0.171 0.560 H16 C8A 39 C8A H17 H17 H 0 1 N N N 19.394 16.001 14.620 4.288 -2.383 1.156 H17 C8A 40 # 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 C8A O21 P20 DOUB N N 1 C8A O23 P20 SING N N 2 C8A P20 O22 SING N N 3 C8A P20 C05 SING N N 4 C8A O03 P02 DOUB N N 5 C8A O01 P02 SING N N 6 C8A P02 C05 SING N N 7 C8A P02 O04 SING N N 8 C8A C05 N06 SING N N 9 C8A N06 C07 SING N N 10 C8A C07 C19 DOUB Y N 11 C8A C07 C08 SING Y N 12 C8A C19 C18 SING Y N 13 C8A C08 C09 DOUB Y N 14 C8A C18 C10 DOUB Y N 15 C8A C09 C10 SING Y N 16 C8A C10 C11 SING N N 17 C8A C11 C12 SING N N 18 C8A C17 C12 DOUB Y N 19 C8A C17 C16 SING Y N 20 C8A C12 C13 SING Y N 21 C8A C16 C15 DOUB Y N 22 C8A C13 C14 DOUB Y N 23 C8A C15 C14 SING Y N 24 C8A C13 H1 SING N N 25 C8A C15 H2 SING N N 26 C8A C17 H3 SING N N 27 C8A O01 H4 SING N N 28 C8A O04 H5 SING N N 29 C8A C05 H6 SING N N 30 C8A N06 H7 SING N N 31 C8A C08 H8 SING N N 32 C8A C09 H9 SING N N 33 C8A C11 H10 SING N N 34 C8A C11 H11 SING N N 35 C8A C14 H12 SING N N 36 C8A C16 H13 SING N N 37 C8A C18 H14 SING N N 38 C8A C19 H15 SING N N 39 C8A O22 H16 SING N N 40 C8A O23 H17 SING N N 41 # 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 C8A SMILES ACDLabs 12.01 "c2(Cc1ccccc1)ccc(NC(P(O)(O)=O)P(O)(=O)O)cc2" C8A InChI InChI 1.03 "InChI=1S/C14H17NO6P2/c16-22(17,18)14(23(19,20)21)15-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9,14-15H,10H2,(H2,16,17,18)(H2,19,20,21)" C8A InChIKey InChI 1.03 UUWAWXLKQDUPIO-UHFFFAOYSA-N C8A SMILES_CANONICAL CACTVS 3.385 "O[P](O)(=O)C(Nc1ccc(Cc2ccccc2)cc1)[P](O)(O)=O" C8A SMILES CACTVS 3.385 "O[P](O)(=O)C(Nc1ccc(Cc2ccccc2)cc1)[P](O)(O)=O" C8A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)Cc2ccc(cc2)NC(P(=O)(O)O)P(=O)(O)O" C8A SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)Cc2ccc(cc2)NC(P(=O)(O)O)P(=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 C8A "SYSTEMATIC NAME" ACDLabs 12.01 "{[(4-benzylphenyl)amino]methylene}bis(phosphonic acid)" C8A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[[[4-(phenylmethyl)phenyl]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 C8A "Create component" 2017-09-18 RCSB C8A "Initial release" 2019-01-16 RCSB #