data_CCZ # _chem_comp.id CCZ _chem_comp.name "phenyl (4-carbamimidoylbenzyl)phosphonate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H15 N2 O3 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "phenyl Benzamidine Phosphonate" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-07-27 _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 290.254 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CCZ _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 3NCL _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 CCZ P P P 0 1 N N N 19.610 26.596 27.657 -1.097 -0.270 0.448 P CCZ 1 CCZ C1 C1 C 0 1 N N N 20.417 33.373 29.243 5.363 0.288 -0.745 C1 CCZ 2 CCZ N1 N1 N 0 1 N N N 21.388 34.200 28.831 5.976 -0.689 -1.349 N1 CCZ 3 CCZ C2 C2 C 0 1 Y N N 20.268 32.101 28.684 4.038 0.059 -0.123 C2 CCZ 4 CCZ N2 N2 N 0 1 N N N 19.583 33.864 30.159 5.946 1.535 -0.684 N2 CCZ 5 CCZ C3 C3 C 0 1 Y N N 21.145 31.667 27.711 3.377 1.105 0.520 C3 CCZ 6 CCZ C4 C4 C 0 1 Y N N 21.039 30.402 27.167 2.143 0.886 1.098 C4 CCZ 7 CCZ C5 C5 C 0 1 Y N N 20.053 29.537 27.569 1.561 -0.368 1.039 C5 CCZ 8 CCZ C6 C6 C 0 1 Y N N 19.168 29.908 28.555 2.213 -1.409 0.403 C6 CCZ 9 CCZ C7 C7 C 0 1 Y N N 19.291 31.198 29.098 3.445 -1.201 -0.183 C7 CCZ 10 CCZ C8 C8 C 0 1 N N N 20.000 28.217 26.793 0.213 -0.600 1.672 C8 CCZ 11 CCZ C01 C01 C 0 1 Y N N 20.565 24.668 26.556 -3.580 -0.056 0.354 C01 CCZ 12 CCZ C02 C02 C 0 1 Y N N 21.417 24.916 25.483 -4.025 1.258 0.303 C02 CCZ 13 CCZ C03 C03 C 0 1 Y N N 22.488 24.057 25.229 -5.085 1.595 -0.516 C03 CCZ 14 CCZ C04 C04 C 0 1 Y N N 22.696 22.976 26.124 -5.703 0.626 -1.284 C04 CCZ 15 CCZ C05 C05 C 0 1 Y N N 21.822 22.744 27.217 -5.261 -0.683 -1.235 C05 CCZ 16 CCZ C06 C06 C 0 1 Y N N 20.761 23.613 27.461 -4.197 -1.025 -0.423 C06 CCZ 17 CCZ OP1 OP1 O 0 1 N N N 20.459 26.412 28.899 -0.929 1.096 -0.098 OP1 CCZ 18 CCZ OP2 OP2 O 0 1 N N N 19.541 25.515 26.700 -2.537 -0.390 1.158 OP2 CCZ 19 CCZ OP3 OP3 O 0 1 N Y N 18.155 26.635 28.058 -0.997 -1.342 -0.748 OP3 CCZ 20 CCZ HN1 HN1 H 0 1 N N N 21.341 35.089 29.286 6.843 -0.539 -1.756 HN1 CCZ 21 CCZ HN2 HN2 H 0 1 N N N 19.704 34.798 30.496 6.814 1.684 -1.091 HN2 CCZ 22 CCZ HN2A HN2A H 0 0 N N N 18.836 33.299 30.509 5.490 2.262 -0.234 HN2A CCZ 23 CCZ H3 H3 H 0 1 N N N 21.928 32.328 27.369 3.829 2.085 0.567 H3 CCZ 24 CCZ H4 H4 H 0 1 N N N 21.745 30.088 26.412 1.630 1.695 1.596 H4 CCZ 25 CCZ H6 H6 H 0 1 N N N 18.403 29.229 28.901 1.754 -2.386 0.361 H6 CCZ 26 CCZ H7 H7 H 0 1 N N N 18.599 31.503 29.869 3.950 -2.014 -0.683 H7 CCZ 27 CCZ H8 H8 H 0 1 N N N 21.001 28.088 26.355 0.092 0.068 2.524 H8 CCZ 28 CCZ H8A H8A H 0 1 N N N 19.214 28.348 26.035 0.144 -1.635 2.008 H8A CCZ 29 CCZ H02 H02 H 0 1 N N N 21.249 25.773 24.847 -3.543 2.015 0.904 H02 CCZ 30 CCZ H03 H03 H 0 1 N N N 23.137 24.210 24.379 -5.432 2.617 -0.555 H03 CCZ 31 CCZ H04 H04 H 0 1 N N N 23.537 22.316 25.970 -6.532 0.892 -1.923 H04 CCZ 32 CCZ H05 H05 H 0 1 N N N 21.980 21.892 27.861 -5.745 -1.439 -1.836 H05 CCZ 33 CCZ H06 H06 H 0 1 N N N 20.113 23.480 28.315 -3.850 -2.047 -0.389 H06 CCZ 34 CCZ HOP3 HOP3 H 0 0 N Y N 18.083 26.536 29.000 -1.099 -2.260 -0.463 HOP3 CCZ 35 # # 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 CCZ OP2 P SING N N 1 CCZ C8 P SING N N 2 CCZ P OP3 SING N N 3 CCZ P OP1 DOUB N N 4 CCZ C2 C1 SING N N 5 CCZ N1 C1 DOUB N N 6 CCZ C1 N2 SING N N 7 CCZ N1 HN1 SING N N 8 CCZ C3 C2 DOUB Y N 9 CCZ C2 C7 SING Y N 10 CCZ N2 HN2 SING N N 11 CCZ N2 HN2A SING N N 12 CCZ C4 C3 SING Y N 13 CCZ C3 H3 SING N N 14 CCZ C4 C5 DOUB Y N 15 CCZ C4 H4 SING N N 16 CCZ C8 C5 SING N N 17 CCZ C5 C6 SING Y N 18 CCZ C6 C7 DOUB Y N 19 CCZ C6 H6 SING N N 20 CCZ C7 H7 SING N N 21 CCZ C8 H8 SING N N 22 CCZ C8 H8A SING N N 23 CCZ C02 C01 DOUB Y N 24 CCZ C01 OP2 SING N N 25 CCZ C01 C06 SING Y N 26 CCZ C03 C02 SING Y N 27 CCZ C02 H02 SING N N 28 CCZ C03 C04 DOUB Y N 29 CCZ C03 H03 SING N N 30 CCZ C04 C05 SING Y N 31 CCZ C04 H04 SING N N 32 CCZ C05 C06 DOUB Y N 33 CCZ C05 H05 SING N N 34 CCZ C06 H06 SING N N 35 CCZ OP3 HOP3 SING N N 36 # # 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 CCZ SMILES ACDLabs 12.01 "O=P(O)(Oc1ccccc1)Cc2ccc(C(=[N@H])N)cc2" CCZ SMILES_CANONICAL CACTVS 3.370 "NC(=N)c1ccc(C[P](O)(=O)Oc2ccccc2)cc1" CCZ SMILES CACTVS 3.370 "NC(=N)c1ccc(C[P](O)(=O)Oc2ccccc2)cc1" CCZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[H]/N=C(/c1ccc(cc1)C[P@@](=O)(O)Oc2ccccc2)\N" CCZ SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)OP(=O)(Cc2ccc(cc2)C(=N)N)O" CCZ InChI InChI 1.03 "InChI=1S/C14H15N2O3P/c15-14(16)12-8-6-11(7-9-12)10-20(17,18)19-13-4-2-1-3-5-13/h1-9H,10H2,(H3,15,16)(H,17,18)" CCZ InChIKey InChI 1.03 WWKGYQUWQUONHG-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 CCZ "SYSTEMATIC NAME" ACDLabs 12.01 "phenyl hydrogen (R)-(4-carbamimidoylbenzyl)phosphonate" CCZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(4-carbamimidoylphenyl)methyl-phenoxy-phosphinic 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 CCZ "Create component" 2010-07-27 RCSB CCZ "Modify aromatic_flag" 2011-06-04 RCSB CCZ "Modify descriptor" 2011-06-04 RCSB CCZ "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CCZ _pdbx_chem_comp_synonyms.name "phenyl Benzamidine Phosphonate" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##