data_1OT # _chem_comp.id 1OT _chem_comp.name "{(R)-amino[4-(1H-pyrazol-1-yl)phenyl]methyl}phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 N3 O3 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-15 _chem_comp.pdbx_modified_date 2013-06-07 _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 253.194 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1OT _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 4K5O _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 1OT O1 O1 O 0 1 N N N 12.264 10.584 10.918 -2.862 1.903 -0.543 O1 1OT 1 1OT P P P 0 1 N N N 13.154 11.786 11.415 -3.168 0.328 -0.413 P 1OT 2 1OT O2 O2 O 0 1 N N N 14.618 11.625 12.077 -4.745 0.105 -0.175 O2 1OT 3 1OT O3 O3 O 0 1 N N N 13.259 12.646 10.052 -2.755 -0.359 -1.657 O3 1OT 4 1OT C1 C1 C 0 1 N N R 12.220 12.866 12.469 -2.239 -0.358 0.998 C1 1OT 5 1OT N1 N1 N 0 1 N N N 10.794 12.589 12.124 -2.609 -1.766 1.190 N1 1OT 6 1OT C2 C2 C 0 1 Y N N 12.418 12.654 13.925 -0.761 -0.261 0.720 C2 1OT 7 1OT C10 C10 C 0 1 Y N N 11.687 11.624 14.454 -0.040 0.820 1.194 C10 1OT 8 1OT C9 C9 C 0 1 Y N N 11.658 11.361 15.805 1.315 0.911 0.942 C9 1OT 9 1OT C5 C5 C 0 1 Y N N 12.379 12.062 16.738 1.953 -0.083 0.212 C5 1OT 10 1OT C4 C4 C 0 1 Y N N 13.105 13.136 16.167 1.226 -1.166 -0.263 C4 1OT 11 1OT C3 C3 C 0 1 Y N N 13.134 13.463 14.807 -0.128 -1.255 -0.003 C3 1OT 12 1OT N2 N2 N 0 1 Y N N 12.239 11.675 18.052 3.328 0.008 -0.046 N2 1OT 13 1OT N3 N3 N 0 1 Y N N 12.713 12.392 19.162 4.180 1.037 0.375 N3 1OT 14 1OT C8 C8 C 0 1 Y N N 12.235 11.687 20.224 5.386 0.772 -0.057 C8 1OT 15 1OT C7 C7 C 0 1 Y N N 11.467 10.597 19.782 5.343 -0.433 -0.766 C7 1OT 16 1OT C6 C6 C 0 1 Y N N 11.455 10.640 18.401 4.068 -0.886 -0.741 C6 1OT 17 1OT H1 H1 H 0 1 N N N 12.053 10.704 9.999 -3.325 2.335 -1.274 H1 1OT 18 1OT H2 H2 H 0 1 N N N 15.261 12.068 11.536 -5.086 0.529 0.624 H2 1OT 19 1OT H3 H3 H 0 1 N N N 12.487 13.896 12.191 -2.477 0.207 1.899 H3 1OT 20 1OT H4 H4 H 0 1 N N N 10.197 13.166 12.682 -3.583 -1.853 1.441 H4 1OT 21 1OT H5 H5 H 0 1 N N N 10.640 12.789 11.156 -2.398 -2.311 0.368 H5 1OT 22 1OT H7 H7 H 0 1 N N N 11.113 10.996 13.788 -0.536 1.593 1.762 H7 1OT 23 1OT H8 H8 H 0 1 N N N 11.030 10.554 16.151 1.878 1.755 1.312 H8 1OT 24 1OT H9 H9 H 0 1 N N N 13.684 13.754 16.837 1.719 -1.940 -0.832 H9 1OT 25 1OT H10 H10 H 0 1 N N N 13.694 14.315 14.451 -0.693 -2.099 -0.368 H10 1OT 26 1OT H11 H11 H 0 1 N N N 12.420 11.931 21.260 6.265 1.379 0.106 H11 1OT 27 1OT H12 H12 H 0 1 N N N 10.978 9.863 20.405 6.180 -0.919 -1.246 H12 1OT 28 1OT H13 H13 H 0 1 N N N 10.923 9.976 17.736 3.705 -1.796 -1.195 H13 1OT 29 # 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 1OT O3 P DOUB N N 1 1OT O1 P SING N N 2 1OT P O2 SING N N 3 1OT P C1 SING N N 4 1OT N1 C1 SING N N 5 1OT C1 C2 SING N N 6 1OT C2 C10 DOUB Y N 7 1OT C2 C3 SING Y N 8 1OT C10 C9 SING Y N 9 1OT C3 C4 DOUB Y N 10 1OT C9 C5 DOUB Y N 11 1OT C4 C5 SING Y N 12 1OT C5 N2 SING N N 13 1OT N2 C6 SING Y N 14 1OT N2 N3 SING Y N 15 1OT C6 C7 DOUB Y N 16 1OT N3 C8 DOUB Y N 17 1OT C7 C8 SING Y N 18 1OT O1 H1 SING N N 19 1OT O2 H2 SING N N 20 1OT C1 H3 SING N N 21 1OT N1 H4 SING N N 22 1OT N1 H5 SING N N 23 1OT C10 H7 SING N N 24 1OT C9 H8 SING N N 25 1OT C4 H9 SING N N 26 1OT C3 H10 SING N N 27 1OT C8 H11 SING N N 28 1OT C7 H12 SING N N 29 1OT C6 H13 SING N N 30 # 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 1OT SMILES ACDLabs 12.01 "O=P(O)(O)C(c1ccc(cc1)n2nccc2)N" 1OT InChI InChI 1.03 "InChI=1S/C10H12N3O3P/c11-10(17(14,15)16)8-2-4-9(5-3-8)13-7-1-6-12-13/h1-7,10H,11H2,(H2,14,15,16)/t10-/m1/s1" 1OT InChIKey InChI 1.03 KEKSMECJAGVZSC-SNVBAGLBSA-N 1OT SMILES_CANONICAL CACTVS 3.370 "N[C@@H](c1ccc(cc1)n2cccn2)[P](O)(O)=O" 1OT SMILES CACTVS 3.370 "N[CH](c1ccc(cc1)n2cccn2)[P](O)(O)=O" 1OT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cnn(c1)c2ccc(cc2)[C@H](N)P(=O)(O)O" 1OT SMILES "OpenEye OEToolkits" 1.7.6 "c1cnn(c1)c2ccc(cc2)C(N)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 1OT "SYSTEMATIC NAME" ACDLabs 12.01 "{(R)-amino[4-(1H-pyrazol-1-yl)phenyl]methyl}phosphonic acid" 1OT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(R)-azanyl-(4-pyrazol-1-ylphenyl)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 1OT "Create component" 2013-04-15 RCSB 1OT "Initial release" 2013-06-12 RCSB #