data_1FP # _chem_comp.id 1FP _chem_comp.name piperazine-1-carbaldehyde _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H10 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-04-01 _chem_comp.pdbx_modified_date 2012-03-16 _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 114.146 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1FP _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 3RCK _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 1FP OAA OAA O 0 1 N N N 0.099 16.686 18.997 -2.649 -0.373 -0.272 OAA 1FP 1 1FP CAB CAB C 0 1 N N N -0.442 15.784 19.637 -1.857 0.538 -0.153 CAB 1FP 2 1FP CAC CAC C 0 1 N N N 1.101 16.092 22.892 1.650 1.005 -0.397 CAC 1FP 3 1FP CAD CAD C 0 1 N N N -0.777 14.602 23.003 1.136 -1.362 -0.268 CAD 1FP 4 1FP CAE CAE C 0 1 N N N 1.289 15.922 21.384 0.385 1.373 0.385 CAE 1FP 5 1FP CAF CAF C 0 1 N N N -0.662 14.252 21.520 -0.150 -1.090 0.520 CAF 1FP 6 1FP NAG NAG N 0 1 N N N 0.582 14.865 23.502 2.123 -0.317 0.036 NAG 1FP 7 1FP NAH NAH N 0 1 N N N 0.045 15.344 20.803 -0.591 0.284 0.235 NAH 1FP 8 1FP HAB HAB H 0 1 N N N -1.341 15.332 19.244 -2.164 1.551 -0.363 HAB 1FP 9 1FP HAC HAC H 0 1 N N N 2.073 16.333 23.347 1.424 0.978 -1.463 HAC 1FP 10 1FP HACA HACA H 0 0 N N N 0.387 16.909 23.072 2.425 1.748 -0.208 HACA 1FP 11 1FP HAD HAD H 0 1 N N N -1.408 15.494 23.134 1.537 -2.335 0.016 HAD 1FP 12 1FP HADA HADA H 0 0 N N N -1.228 13.765 23.556 0.917 -1.355 -1.335 HADA 1FP 13 1FP HAE HAE H 0 1 N N N 1.492 16.900 20.924 0.631 1.502 1.439 HAE 1FP 14 1FP HAEA HAEA H 0 0 N N N 2.136 15.247 21.191 -0.034 2.298 -0.011 HAEA 1FP 15 1FP HAF HAF H 0 1 N N N -0.097 13.315 21.408 -0.923 -1.794 0.213 HAF 1FP 16 1FP HAFA HAFA H 0 0 N N N -1.669 14.127 21.095 0.044 -1.198 1.587 HAFA 1FP 17 1FP HNAG HNAG H 0 0 N N N 1.178 14.098 23.264 3.018 -0.534 -0.375 HNAG 1FP 18 # 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 1FP OAA CAB DOUB N N 1 1FP CAB NAH SING N N 2 1FP CAC CAE SING N N 3 1FP CAC NAG SING N N 4 1FP CAD CAF SING N N 5 1FP CAD NAG SING N N 6 1FP CAE NAH SING N N 7 1FP CAF NAH SING N N 8 1FP CAB HAB SING N N 9 1FP CAC HAC SING N N 10 1FP CAC HACA SING N N 11 1FP CAD HAD SING N N 12 1FP CAD HADA SING N N 13 1FP CAE HAE SING N N 14 1FP CAE HAEA SING N N 15 1FP CAF HAF SING N N 16 1FP CAF HAFA SING N N 17 1FP NAG HNAG 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 1FP SMILES ACDLabs 12.01 O=CN1CCNCC1 1FP SMILES_CANONICAL CACTVS 3.370 O=CN1CCNCC1 1FP SMILES CACTVS 3.370 O=CN1CCNCC1 1FP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C1CN(CCN1)C=O" 1FP SMILES "OpenEye OEToolkits" 1.7.0 "C1CN(CCN1)C=O" 1FP InChI InChI 1.03 InChI=1S/C5H10N2O/c8-5-7-3-1-6-2-4-7/h5-6H,1-4H2 1FP InChIKey InChI 1.03 MSSDTZLYNMFTKN-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 1FP "SYSTEMATIC NAME" ACDLabs 12.01 piperazine-1-carbaldehyde 1FP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 piperazine-1-carbaldehyde # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1FP "Create component" 2011-04-01 RCSB 1FP "Modify descriptor" 2011-06-04 RCSB #