data_CV2 # _chem_comp.id CV2 _chem_comp.name "(S)-(1-amino-2phenylallyl)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 ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-06 _chem_comp.pdbx_modified_date 2019-06-21 _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 213.170 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CV2 _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 6F6T _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 CV2 C05 C1 C 0 1 N N S 126.517 18.286 20.311 1.163 1.186 0.143 C05 CV2 1 CV2 C07 C2 C 0 1 N N N 125.211 17.838 20.944 -0.090 1.269 -0.692 C07 CV2 2 CV2 C08 C3 C 0 1 N N N 125.079 17.726 22.245 -0.117 2.039 -1.771 C08 CV2 3 CV2 C09 C4 C 0 1 Y N N 124.073 17.581 19.974 -1.287 0.492 -0.307 C09 CV2 4 CV2 C10 C5 C 0 1 Y N N 122.751 17.715 20.372 -1.756 -0.528 -1.135 C10 CV2 5 CV2 C11 C6 C 0 1 Y N N 121.738 17.504 19.450 -2.875 -1.249 -0.770 C11 CV2 6 CV2 C12 C7 C 0 1 Y N N 122.047 17.179 18.145 -3.530 -0.962 0.414 C12 CV2 7 CV2 C13 C8 C 0 1 Y N N 123.370 17.045 17.745 -3.070 0.049 1.239 C13 CV2 8 CV2 C14 C9 C 0 1 Y N N 124.388 17.247 18.662 -1.950 0.773 0.889 C14 CV2 9 CV2 N06 N1 N 0 1 N N N 126.816 19.680 20.625 0.847 1.530 1.535 N06 CV2 10 CV2 O01 O1 O 0 1 N N N 128.326 17.814 22.302 3.339 -0.517 0.629 O01 CV2 11 CV2 O03 O2 O 0 1 N N N 129.045 17.719 19.900 0.991 -1.403 0.905 O03 CV2 12 CV2 O04 O3 O 0 1 N N N 127.778 15.852 20.967 1.815 -1.029 -1.452 O04 CV2 13 CV2 P02 P1 P 0 1 N N N 127.989 17.339 20.911 1.828 -0.510 0.072 P02 CV2 14 CV2 H1 H1 H 0 1 N N N 126.477 18.133 19.222 1.905 1.884 -0.245 H1 CV2 15 CV2 H2 H2 H 0 1 N N N 125.911 17.955 22.894 -1.038 2.165 -2.320 H2 CV2 16 CV2 H3 H3 H 0 1 N N N 124.138 17.405 22.667 0.781 2.539 -2.100 H3 CV2 17 CV2 H4 H4 H 0 1 N N N 122.513 17.981 21.391 -1.246 -0.753 -2.059 H4 CV2 18 CV2 H5 H5 H 0 1 N N N 120.705 17.594 19.753 -3.239 -2.039 -1.410 H5 CV2 19 CV2 H6 H6 H 0 1 N N N 121.253 17.028 17.429 -4.405 -1.530 0.695 H6 CV2 20 CV2 H7 H7 H 0 1 N N N 123.604 16.784 16.723 -3.587 0.268 2.162 H7 CV2 21 CV2 H8 H8 H 0 1 N N N 125.420 17.146 18.360 -1.592 1.562 1.534 H8 CV2 22 CV2 H9 H9 H 0 1 N N N 126.057 20.259 20.327 0.161 0.897 1.918 H9 CV2 23 CV2 H10 H10 H 0 1 N N N 126.943 19.779 21.612 1.681 1.545 2.102 H10 CV2 24 CV2 H12 H12 H 0 1 N N N 129.157 18.274 22.287 3.757 -1.389 0.621 H12 CV2 25 CV2 H13 H13 H 0 1 N N N 128.358 15.426 20.346 2.344 -0.489 -2.055 H13 CV2 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 CV2 C13 C12 DOUB Y N 1 CV2 C13 C14 SING Y N 2 CV2 C12 C11 SING Y N 3 CV2 C14 C09 DOUB Y N 4 CV2 C11 C10 DOUB Y N 5 CV2 O03 P02 DOUB N N 6 CV2 C09 C10 SING Y N 7 CV2 C09 C07 SING N N 8 CV2 C05 N06 SING N N 9 CV2 C05 P02 SING N N 10 CV2 C05 C07 SING N N 11 CV2 P02 O04 SING N N 12 CV2 P02 O01 SING N N 13 CV2 C07 C08 DOUB N N 14 CV2 C05 H1 SING N N 15 CV2 C08 H2 SING N N 16 CV2 C08 H3 SING N N 17 CV2 C10 H4 SING N N 18 CV2 C11 H5 SING N N 19 CV2 C12 H6 SING N N 20 CV2 C13 H7 SING N N 21 CV2 C14 H8 SING N N 22 CV2 N06 H9 SING N N 23 CV2 N06 H10 SING N N 24 CV2 O01 H12 SING N N 25 CV2 O04 H13 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 CV2 InChI InChI 1.03 "InChI=1S/C9H12NO3P/c1-7(9(10)14(11,12)13)8-5-3-2-4-6-8/h2-6,9H,1,10H2,(H2,11,12,13)/t9-/m0/s1" CV2 InChIKey InChI 1.03 JUVPNYIYKLIRHO-VIFPVBQESA-N CV2 SMILES_CANONICAL CACTVS 3.385 "N[C@H](C(=C)c1ccccc1)[P](O)(O)=O" CV2 SMILES CACTVS 3.385 "N[CH](C(=C)c1ccccc1)[P](O)(O)=O" CV2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C=C(c1ccccc1)[C@@H](N)P(=O)(O)O" CV2 SMILES "OpenEye OEToolkits" 2.0.6 "C=C(c1ccccc1)C(N)P(=O)(O)O" # _pdbx_chem_comp_identifier.comp_id CV2 _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 "[(1~{S})-1-azanyl-2-phenyl-prop-2-enyl]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 CV2 "Create component" 2017-12-06 EBI CV2 "Initial release" 2019-06-26 RCSB ##