data_BV7 # _chem_comp.id BV7 _chem_comp.name "3-(4-piperidyl)propanoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H15 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-25 _chem_comp.pdbx_modified_date 2014-07-10 _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 157.210 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BV7 _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 4BV7 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 BV7 C1 C1 C 0 1 N N N -10.561 6.278 -5.018 -1.776 -1.349 -0.048 C1 BV7 1 BV7 C2 C2 C 0 1 N N N -11.495 6.772 -6.116 -3.197 -0.900 -0.398 C2 BV7 2 BV7 N3 N3 N 0 1 N N N -12.717 6.003 -6.068 -3.538 0.299 0.378 N3 BV7 3 BV7 C4 C4 C 0 1 N N N -13.420 6.086 -4.780 -2.639 1.414 0.054 C4 BV7 4 BV7 C5 C5 C 0 1 N N N -12.492 5.721 -3.606 -1.202 1.035 0.418 C5 BV7 5 BV7 C6 C6 C 0 1 N N N -11.255 6.604 -3.702 -0.796 -0.217 -0.366 C6 BV7 6 BV7 C7 C7 C 0 1 N N N -10.301 6.456 -2.506 0.619 -0.637 0.039 C7 BV7 7 BV7 C8 C8 C 0 1 N N N -9.462 5.203 -2.612 1.614 0.442 -0.392 C8 BV7 8 BV7 C9 C9 C 0 1 N N N -8.537 5.052 -1.420 3.007 0.029 0.006 C9 BV7 9 BV7 O10 O10 O 0 1 N N N -7.978 4.024 -1.233 3.186 -1.022 0.576 O10 BV7 10 BV7 O11 O11 O 0 1 N N N -8.336 6.047 -0.583 4.050 0.827 -0.272 O11 BV7 11 BV7 H11C H11C H 0 0 N N N -10.403 5.193 -5.109 -1.722 -1.590 1.014 H11C BV7 12 BV7 H12C H12C H 0 0 N N N -9.592 6.796 -5.078 -1.518 -2.230 -0.636 H12C BV7 13 BV7 H21C H21C H 0 0 N N N -11.722 7.837 -5.957 -3.254 -0.672 -1.462 H21C BV7 14 BV7 H22C H22C H 0 0 N N N -11.014 6.642 -7.097 -3.899 -1.699 -0.160 H22C BV7 15 BV7 H6 H6 H 0 1 N N N -11.587 7.652 -3.742 -0.821 -0.002 -1.434 H6 BV7 16 BV7 H3 H3 H 0 1 N N N -13.329 6.339 -6.784 -4.502 0.559 0.236 H3 BV7 17 BV7 H41C H41C H 0 0 N N N -13.788 7.113 -4.639 -2.698 1.631 -1.012 H41C BV7 18 BV7 H42C H42C H 0 0 N N N -14.272 5.390 -4.792 -2.936 2.296 0.621 H42C BV7 19 BV7 H51C H51C H 0 0 N N N -13.007 5.901 -2.651 -0.533 1.857 0.163 H51C BV7 20 BV7 H52C H52C H 0 0 N N N -12.202 4.662 -3.673 -1.138 0.831 1.487 H52C BV7 21 BV7 H71C H71C H 0 0 N N N -9.634 7.330 -2.472 0.665 -0.763 1.120 H71C BV7 22 BV7 H72C H72C H 0 0 N N N -10.894 6.411 -1.581 0.871 -1.579 -0.448 H72C BV7 23 BV7 H81C H81C H 0 0 N N N -10.129 4.329 -2.660 1.568 0.568 -1.474 H81C BV7 24 BV7 H82C H82C H 0 0 N N N -8.857 5.254 -3.530 1.362 1.385 0.094 H82C BV7 25 BV7 H11 H11 H 0 1 N N N -7.729 5.773 0.095 4.924 0.519 0.003 H11 BV7 26 # 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 BV7 C1 C2 SING N N 1 BV7 C1 C6 SING N N 2 BV7 C2 N3 SING N N 3 BV7 N3 C4 SING N N 4 BV7 C4 C5 SING N N 5 BV7 C5 C6 SING N N 6 BV7 C6 C7 SING N N 7 BV7 C7 C8 SING N N 8 BV7 C8 C9 SING N N 9 BV7 C9 O10 DOUB N N 10 BV7 C9 O11 SING N N 11 BV7 C1 H11C SING N N 12 BV7 C1 H12C SING N N 13 BV7 C2 H21C SING N N 14 BV7 C2 H22C SING N N 15 BV7 C6 H6 SING N N 16 BV7 N3 H3 SING N N 17 BV7 C4 H41C SING N N 18 BV7 C4 H42C SING N N 19 BV7 C5 H51C SING N N 20 BV7 C5 H52C SING N N 21 BV7 C7 H71C SING N N 22 BV7 C7 H72C SING N N 23 BV7 C8 H81C SING N N 24 BV7 C8 H82C SING N N 25 BV7 O11 H11 SING N N 26 # 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 BV7 SMILES ACDLabs 12.01 "O=C(O)CCC1CCNCC1" BV7 InChI InChI 1.03 "InChI=1S/C8H15NO2/c10-8(11)2-1-7-3-5-9-6-4-7/h7,9H,1-6H2,(H,10,11)" BV7 InChIKey InChI 1.03 AUYQMCCWFNSFGV-UHFFFAOYSA-N BV7 SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCC1CCNCC1" BV7 SMILES CACTVS 3.385 "OC(=O)CCC1CCNCC1" BV7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1CNCCC1CCC(=O)O" BV7 SMILES "OpenEye OEToolkits" 1.7.6 "C1CNCCC1CCC(=O)O" # 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 BV7 "SYSTEMATIC NAME" ACDLabs 12.01 "3-(piperidin-4-yl)propanoic acid" BV7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-piperidin-4-ylpropanoic 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 BV7 "Create component" 2013-06-25 EBI BV7 "Initial release" 2014-07-08 RCSB BV7 "Other modification" 2014-07-10 EBI #