data_NPN # _chem_comp.id NPN _chem_comp.name "N-PROPYL ISOCYANIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H7 N" _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 69.105 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NPN _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 112M _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 NPN C C C -1 1 N N N 35.886 5.867 11.399 -2.451 0.301 0.000 C NPN 1 NPN N N N 1 1 N N N 35.612 6.285 12.339 -1.392 -0.110 0.000 N NPN 2 NPN C1 C1 C 0 1 N N N 35.553 7.644 13.094 -0.059 -0.628 0.000 C1 NPN 3 NPN C2 C2 C 0 1 N N N 34.129 7.981 13.443 0.939 0.532 0.000 C2 NPN 4 NPN C3 C3 C 0 1 N N N 33.281 8.093 12.217 2.365 -0.022 0.000 C3 NPN 5 NPN H11 1H1 H 0 1 N N N 36.215 7.651 13.991 0.094 -1.238 -0.890 H11 NPN 6 NPN H12 2H1 H 0 1 N N N 36.046 8.462 12.519 0.094 -1.238 0.890 H12 NPN 7 NPN H21 1H2 H 0 1 N N N 33.702 7.251 14.170 0.786 1.143 0.890 H21 NPN 8 NPN H22 2H2 H 0 1 N N N 34.068 8.902 14.068 0.786 1.143 -0.890 H22 NPN 9 NPN H31 1H3 H 0 1 N N N 32.225 8.342 12.475 3.076 0.805 0.000 H31 NPN 10 NPN H32 2H3 H 0 1 N N N 33.707 8.822 11.489 2.518 -0.632 0.890 H32 NPN 11 NPN H33 3H3 H 0 1 N N N 33.342 7.171 11.591 2.518 -0.632 -0.890 H33 NPN 12 # 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 NPN C N TRIP N N 1 NPN N C1 SING N N 2 NPN C1 C2 SING N N 3 NPN C1 H11 SING N N 4 NPN C1 H12 SING N N 5 NPN C2 C3 SING N N 6 NPN C2 H21 SING N N 7 NPN C2 H22 SING N N 8 NPN C3 H31 SING N N 9 NPN C3 H32 SING N N 10 NPN C3 H33 SING N N 11 # 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 NPN SMILES ACDLabs 10.04 "propyl isocyanide" NPN SMILES_CANONICAL CACTVS 3.341 "CCC[N+]#[C-]" NPN SMILES CACTVS 3.341 "CCC[N+]#[C-]" NPN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCC[N+]#[C-]" NPN SMILES "OpenEye OEToolkits" 1.5.0 "CCC[N+]#[C-]" NPN InChI InChI 1.03 InChI=1S/C4H7N/c1-3-4-5-2/h3-4H2,1H3 NPN InChIKey InChI 1.03 FFDKYFGBIQQMSR-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 NPN "SYSTEMATIC NAME" ACDLabs 10.04 1-isocyanopropane NPN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-isocyanopropane # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NPN "Create component" 1999-07-08 RCSB NPN "Modify descriptor" 2011-06-04 RCSB #