data_IBN # _chem_comp.id IBN _chem_comp.name 2-METHYLPROPAN-1-AMINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H11 N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ISOBUTYRONITRILE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-06-26 _chem_comp.pdbx_modified_date 2020-06-17 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 73.137 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IBN _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 ? _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 IBN C4 C4 C 0 1 N N N 8.491 -34.453 -20.245 1.759 -0.760 -0.015 C4 IBN 1 IBN C2 C2 C 0 1 N N N 7.458 -34.987 -19.316 0.482 -0.003 0.358 C2 IBN 2 IBN C3 C3 C 0 1 N N N 6.758 -33.745 -18.681 0.578 1.439 -0.145 C3 IBN 3 IBN C1 C1 C 0 1 N N N 8.436 -35.493 -18.376 -0.724 -0.689 -0.286 C1 IBN 4 IBN N N N 0 1 N N N 7.846 -36.078 -17.434 -1.959 -0.036 0.169 N IBN 5 IBN H41 1H4 H 0 1 N N N 8.052 -34.321 -21.245 2.618 -0.271 0.444 H41 IBN 6 IBN H42 2H4 H 0 1 N N N 8.853 -33.483 -19.873 1.691 -1.787 0.343 H42 IBN 7 IBN H43 3H4 H 0 1 N N N 9.332 -35.160 -20.304 1.877 -0.760 -1.099 H43 IBN 8 IBN H2 H2 H 0 1 N N N 6.677 -35.670 -19.682 0.364 -0.003 1.442 H2 IBN 9 IBN H31 1H3 H 0 1 N N N 6.593 -33.925 -17.608 0.697 1.438 -1.228 H31 IBN 10 IBN H32 2H3 H 0 1 N N N 7.396 -32.859 -18.810 -0.331 1.978 0.121 H32 IBN 11 IBN H33 3H3 H 0 1 N N N 5.791 -33.576 -19.177 1.438 1.927 0.314 H33 IBN 12 IBN H11 1H1 H 0 1 N N N 9.104 -36.202 -18.887 -0.650 -0.611 -1.370 H11 IBN 13 IBN H12 2H1 H 0 1 N N N 9.028 -34.657 -17.976 -0.741 -1.740 0.003 H12 IBN 14 IBN HN1 1HN H 0 1 N N N 8.488 -36.233 -16.683 -1.939 0.953 -0.030 HN1 IBN 15 IBN HN2 2HN H 0 1 N N N 7.088 -35.511 -17.112 -2.771 -0.471 -0.243 HN2 IBN 16 # # 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 IBN C4 C2 SING N N 1 IBN C4 H41 SING N N 2 IBN C4 H42 SING N N 3 IBN C4 H43 SING N N 4 IBN C2 C3 SING N N 5 IBN C2 C1 SING N N 6 IBN C2 H2 SING N N 7 IBN C3 H31 SING N N 8 IBN C3 H32 SING N N 9 IBN C3 H33 SING N N 10 IBN C1 N SING N N 11 IBN C1 H11 SING N N 12 IBN C1 H12 SING N N 13 IBN N HN1 SING N N 14 IBN N HN2 SING N N 15 # # 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 IBN SMILES ACDLabs 10.04 "NCC(C)C" IBN SMILES_CANONICAL CACTVS 3.341 "CC(C)CN" IBN SMILES CACTVS 3.341 "CC(C)CN" IBN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)CN" IBN SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CN" IBN InChI InChI 1.03 "InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3" IBN InChIKey InChI 1.03 KDSNLYIMUZNERS-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 IBN "SYSTEMATIC NAME" ACDLabs 10.04 2-methylpropan-1-amine IBN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-methylpropan-1-amine # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IBN "Create component" 2007-06-26 RCSB IBN "Modify descriptor" 2011-06-04 RCSB IBN "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id IBN _pdbx_chem_comp_synonyms.name ISOBUTYRONITRILE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##