data_CCP # _chem_comp.id CCP _chem_comp.name BUTYLPHOSPHONATE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H11 O3 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 138.102 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CCP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4LIP _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 CCP P P P 0 1 N N N -1.435 5.476 38.805 -0.011 0.045 -1.252 P CCP 1 CCP O1P O1P O 0 1 N N N -2.548 4.622 39.568 -0.400 1.471 -1.328 O1P CCP 2 CCP O2P O2P O 0 1 N N N -0.243 5.784 39.736 0.989 -0.302 -2.464 O2P CCP 3 CCP O3P O3P O 0 1 N Y N -0.943 4.602 37.578 -1.326 -0.876 -1.360 O3P CCP 4 CCP C1 C1 C 0 1 N N N -2.161 7.035 38.081 0.824 -0.271 0.336 C1 CCP 5 CCP C2 C2 C 0 1 N N N -3.033 6.545 36.882 -0.126 0.059 1.488 C2 CCP 6 CCP C3 C3 C 0 1 N N N -3.761 7.820 36.287 0.574 -0.206 2.821 C3 CCP 7 CCP C4 C4 C 0 1 N N N -4.616 8.758 37.182 -0.376 0.125 3.973 C4 CCP 8 CCP HOP2 2HOP H 0 0 N N N 0.419 6.292 39.282 0.509 -0.121 -3.284 HOP2 CCP 9 CCP HOP3 3HOP H 0 0 N N N -0.280 5.110 37.124 -1.029 -1.794 -1.306 HOP3 CCP 10 CCP H11 1H1 H 0 1 N N N -2.714 7.663 38.817 1.714 0.352 0.409 H11 CCP 11 CCP H12 2H1 H 0 1 N N N -1.402 7.804 37.805 1.111 -1.321 0.392 H12 CCP 12 CCP H21 1H2 H 0 1 N N N -2.450 5.977 36.119 -1.017 -0.564 1.415 H21 CCP 13 CCP H22 2H2 H 0 1 N N N -3.738 5.727 37.158 -0.413 1.110 1.431 H22 CCP 14 CCP H31 1H3 H 0 1 N N N -2.993 8.443 35.771 1.465 0.417 2.894 H31 CCP 15 CCP H32 2H3 H 0 1 N N N -4.397 7.485 35.434 0.861 -1.256 2.877 H32 CCP 16 CCP H41 1H4 H 0 1 N N N -5.128 9.655 36.763 0.123 -0.064 4.923 H41 CCP 17 CCP H42 2H4 H 0 1 N N N -5.383 8.134 37.697 -0.663 1.175 3.917 H42 CCP 18 CCP H43 3H4 H 0 1 N N N -3.979 9.092 38.034 -1.266 -0.499 3.900 H43 CCP 19 # 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 CCP P O1P DOUB N N 1 CCP P O2P SING N N 2 CCP P O3P SING N N 3 CCP P C1 SING N N 4 CCP O2P HOP2 SING N N 5 CCP O3P HOP3 SING N N 6 CCP C1 C2 SING N N 7 CCP C1 H11 SING N N 8 CCP C1 H12 SING N N 9 CCP C2 C3 SING N N 10 CCP C2 H21 SING N N 11 CCP C2 H22 SING N N 12 CCP C3 C4 SING N N 13 CCP C3 H31 SING N N 14 CCP C3 H32 SING N N 15 CCP C4 H41 SING N N 16 CCP C4 H42 SING N N 17 CCP C4 H43 SING N N 18 # 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 CCP SMILES ACDLabs 10.04 "O=P(O)(O)CCCC" CCP SMILES_CANONICAL CACTVS 3.341 "CCCC[P](O)(O)=O" CCP SMILES CACTVS 3.341 "CCCC[P](O)(O)=O" CCP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCP(=O)(O)O" CCP SMILES "OpenEye OEToolkits" 1.5.0 "CCCCP(=O)(O)O" CCP InChI InChI 1.03 "InChI=1S/C4H11O3P/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H2,5,6,7)" CCP InChIKey InChI 1.03 UOKRBSXOBUKDGE-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 CCP "SYSTEMATIC NAME" ACDLabs 10.04 "butylphosphonic acid" CCP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "butylphosphonic 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 CCP "Create component" 1999-07-08 RCSB CCP "Modify descriptor" 2011-06-04 RCSB #