data_PMI # _chem_comp.id PMI _chem_comp.name "(2-AMINO-2,3-DIHYDRO-1H-INDEN-2-YL)PHOSPHONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H12 N O3 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-AMINOINDAN-2-PHOSPHONIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-14 _chem_comp.pdbx_modified_date 2020-06-17 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 213.170 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PMI _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2O7E _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 PMI O14 O14 O 0 1 N N N 48.219 -7.639 26.482 -0.283 -7.061 -0.642 O14 PMI 1 PMI P10 P10 P 0 1 N N N 47.054 -7.175 27.328 0.931 -6.256 -0.352 P10 PMI 2 PMI O12 O12 O 0 1 N N N 47.310 -7.209 28.810 0.818 -5.197 0.853 O12 PMI 3 PMI O13 O13 O 0 1 N N N 46.556 -5.809 26.895 2.276 -7.076 -0.029 O13 PMI 4 PMI "C8'" "C8'" C 0 1 N N N 45.695 -8.334 27.014 1.446 -5.204 -1.739 "C8'" PMI 5 PMI "C9'" "C9'" C 0 1 N N N 46.201 -9.776 27.256 0.349 -4.203 -2.142 "C9'" PMI 6 PMI "C2'" "C2'" C 0 1 Y N N 45.134 -10.386 28.108 0.749 -3.014 -1.324 "C2'" PMI 7 PMI N11 N11 N 0 1 N N N 45.306 -8.151 25.581 1.682 -6.225 -2.742 N11 PMI 8 PMI "C7'" "C7'" C 0 1 N N N 44.513 -8.006 27.977 2.705 -4.385 -1.405 "C7'" PMI 9 PMI "C1'" "C1'" C 0 1 Y N N 44.137 -9.359 28.518 2.081 -3.116 -0.906 "C1'" PMI 10 PMI "C6'" "C6'" C 0 1 Y N N 43.045 -9.709 29.329 2.678 -2.107 -0.170 "C6'" PMI 11 PMI "C5'" "C5'" C 0 1 Y N N 42.911 -11.078 29.706 1.913 -0.986 0.159 "C5'" PMI 12 PMI "C4'" "C4'" C 0 1 Y N N 43.867 -12.067 29.311 0.577 -0.883 -0.260 "C4'" PMI 13 PMI "C3'" "C3'" C 0 1 Y N N 44.976 -11.732 28.494 -0.013 -1.900 -1.013 "C3'" PMI 14 PMI HO12 HO12 H 0 0 N N N 48.246 -7.216 28.970 0.514 -5.527 1.726 HO12 PMI 15 PMI HO13 HO13 H 0 0 N N N 46.452 -5.253 27.658 2.240 -7.752 0.681 HO13 PMI 16 PMI "H9'1" "1H9'" H 0 0 N N N 46.323 -10.324 26.310 -0.652 -4.561 -1.883 "H9'1" PMI 17 PMI "H9'2" "2H9'" H 0 0 N N N 47.192 -9.804 27.732 0.396 -3.942 -3.206 "H9'2" PMI 18 PMI H111 1H11 H 0 0 N N N 44.309 -8.110 25.508 1.473 -6.013 -3.698 H111 PMI 19 PMI H112 2H11 H 0 0 N N N 45.701 -7.300 25.235 1.847 -7.164 -2.438 H112 PMI 20 PMI "H7'1" "1H7'" H 0 0 N N N 44.819 -7.317 28.778 3.306 -4.166 -2.294 "H7'1" PMI 21 PMI "H7'2" "2H7'" H 0 0 N N N 43.678 -7.493 27.478 3.321 -4.866 -0.640 "H7'2" PMI 22 PMI "H6'" "H6'" H 0 1 N N N 42.331 -8.967 29.656 3.714 -2.180 0.145 "H6'" PMI 23 PMI "H5'" "H5'" H 0 1 N N N 42.064 -11.377 30.306 2.357 -0.181 0.739 "H5'" PMI 24 PMI "H4'" "H4'" H 0 1 N N N 43.741 -13.087 29.641 0.000 0.000 -0.000 "H4'" PMI 25 PMI "H3'" "H3'" H 0 1 N N N 45.680 -12.487 28.176 -1.042 -1.813 -1.346 "H3'" PMI 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 PMI O14 P10 DOUB N N 1 PMI P10 O13 SING N N 2 PMI P10 "C8'" SING N N 3 PMI P10 O12 SING N N 4 PMI O12 HO12 SING N N 5 PMI O13 HO13 SING N N 6 PMI "C8'" N11 SING N N 7 PMI "C8'" "C9'" SING N N 8 PMI "C8'" "C7'" SING N N 9 PMI "C9'" "C2'" SING N N 10 PMI "C9'" "H9'1" SING N N 11 PMI "C9'" "H9'2" SING N N 12 PMI "C2'" "C3'" DOUB Y N 13 PMI "C2'" "C1'" SING Y N 14 PMI N11 H111 SING N N 15 PMI N11 H112 SING N N 16 PMI "C7'" "C1'" SING N N 17 PMI "C7'" "H7'1" SING N N 18 PMI "C7'" "H7'2" SING N N 19 PMI "C1'" "C6'" DOUB Y N 20 PMI "C6'" "C5'" SING Y N 21 PMI "C6'" "H6'" SING N N 22 PMI "C5'" "C4'" DOUB Y N 23 PMI "C5'" "H5'" SING N N 24 PMI "C4'" "C3'" SING Y N 25 PMI "C4'" "H4'" SING N N 26 PMI "C3'" "H3'" SING N N 27 # # 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 PMI SMILES ACDLabs 10.04 "O=P(O)(O)C2(N)Cc1ccccc1C2" PMI SMILES_CANONICAL CACTVS 3.341 "NC1(Cc2ccccc2C1)[P](O)(O)=O" PMI SMILES CACTVS 3.341 "NC1(Cc2ccccc2C1)[P](O)(O)=O" PMI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)CC(C2)(N)P(=O)(O)O" PMI SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)CC(C2)(N)P(=O)(O)O" PMI InChI InChI 1.03 "InChI=1S/C9H12NO3P/c10-9(14(11,12)13)5-7-3-1-2-4-8(7)6-9/h1-4H,5-6,10H2,(H2,11,12,13)" PMI InChIKey InChI 1.03 YJFRDRWPYDVEIH-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 PMI "SYSTEMATIC NAME" ACDLabs 10.04 "(2-amino-2,3-dihydro-1H-inden-2-yl)phosphonic acid" PMI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2-amino-1,3-dihydroinden-2-yl)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 PMI "Create component" 2006-12-14 RCSB PMI "Modify descriptor" 2011-06-04 RCSB PMI "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PMI _pdbx_chem_comp_synonyms.name "2-AMINOINDAN-2-PHOSPHONIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##