data_7W7 # _chem_comp.id 7W7 _chem_comp.name "(3R)-3-[(2H-1,3-benzodioxol-4-yl)methyl]piperidine-1-carboximidamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H19 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-08 _chem_comp.pdbx_modified_date 2017-01-06 _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 261.320 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7W7 _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 5U5T _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 7W7 C1 C1 C 0 1 Y N N 30.982 13.571 130.935 1.532 1.289 0.027 C1 7W7 1 7W7 C2 C2 C 0 1 Y N N 30.128 14.252 131.839 2.154 1.811 1.145 C2 7W7 2 7W7 C3 C3 C 0 1 Y N N 28.726 14.141 131.713 3.206 1.135 1.734 C3 7W7 3 7W7 C11 C4 C 0 1 N N R 32.937 12.738 132.121 -0.938 1.484 -0.072 C11 7W7 4 7W7 C12 C5 C 0 1 N N N 34.166 13.280 132.815 -1.105 0.025 -0.507 C12 7W7 5 7W7 C14 C6 C 0 1 N N N 34.733 11.015 133.672 -3.615 0.334 -0.496 C14 7W7 6 7W7 C15 C7 C 0 1 N N N 33.637 10.401 132.785 -3.419 1.790 -0.062 C15 7W7 7 7W7 C16 C8 C 0 1 N N N 33.235 11.318 131.617 -2.098 2.314 -0.628 C16 7W7 8 7W7 C17 C9 C 0 1 N N N 34.352 12.948 135.221 -2.573 -1.585 0.660 C17 7W7 9 7W7 C4 C10 C 0 1 Y N N 28.148 13.327 130.735 3.641 -0.066 1.207 C4 7W7 10 7W7 C5 C11 C 0 1 Y N N 29.030 12.631 129.912 3.023 -0.596 0.086 C5 7W7 11 7W7 C6 C12 C 0 1 Y N N 30.388 12.761 129.987 1.959 0.082 -0.504 C6 7W7 12 7W7 O7 O1 O 0 1 N N N 28.721 11.791 128.887 3.249 -1.745 -0.614 O7 7W7 13 7W7 C8 C13 C 0 1 N N N 29.938 11.224 128.369 2.055 -1.966 -1.388 C8 7W7 14 7W7 O9 O2 O 0 1 N N N 30.972 11.965 129.022 1.527 -0.636 -1.581 O9 7W7 15 7W7 C10 C14 C 0 1 N N N 32.483 13.687 131.020 0.386 2.029 -0.613 C10 7W7 16 7W7 N13 N1 N 0 1 N N N 34.403 12.426 133.979 -2.435 -0.442 -0.092 N13 7W7 17 7W7 N18 N2 N 0 1 N N N 34.171 14.352 135.421 -1.515 -2.206 1.102 N18 7W7 18 7W7 N19 N3 N 0 1 N N N 34.487 12.179 136.299 -3.826 -2.073 0.946 N19 7W7 19 7W7 H1 H1 H 0 1 N N N 30.551 14.858 132.627 1.817 2.750 1.560 H1 7W7 20 7W7 H2 H2 H 0 1 N N N 28.088 14.696 132.385 3.689 1.547 2.608 H2 7W7 21 7W7 H3 H3 H 0 1 N N N 32.128 12.668 132.863 -0.938 1.542 1.016 H3 7W7 22 7W7 H4 H4 H 0 1 N N N 35.031 13.245 132.136 -1.015 -0.046 -1.591 H4 7W7 23 7W7 H5 H5 H 0 1 N N N 33.994 14.318 133.135 -0.338 -0.588 -0.033 H5 7W7 24 7W7 H6 H6 H 0 1 N N N 34.805 10.445 134.610 -4.504 -0.074 -0.015 H6 7W7 25 7W7 H7 H7 H 0 1 N N N 35.696 10.973 133.143 -3.731 0.286 -1.579 H7 7W7 26 7W7 H8 H8 H 0 1 N N N 32.748 10.211 133.405 -4.243 2.396 -0.440 H8 7W7 27 7W7 H9 H9 H 0 1 N N N 34.008 9.450 132.374 -3.396 1.845 1.027 H9 7W7 28 7W7 H10 H10 H 0 1 N N N 32.336 10.911 131.131 -1.968 3.358 -0.341 H10 7W7 29 7W7 H11 H11 H 0 1 N N N 34.059 11.358 130.889 -2.112 2.236 -1.715 H11 7W7 30 7W7 H12 H12 H 0 1 N N N 27.077 13.242 130.624 4.464 -0.592 1.669 H12 7W7 31 7W7 H13 H13 H 0 1 N N N 30.007 10.155 128.617 2.300 -2.418 -2.349 H13 7W7 32 7W7 H14 H14 H 0 1 N N N 32.940 13.400 130.061 0.464 3.091 -0.380 H14 7W7 33 7W7 H15 H15 H 0 1 N N N 32.769 14.720 131.268 0.422 1.891 -1.693 H15 7W7 34 7W7 H16 H16 H 0 1 N N N 34.168 14.595 136.391 -1.612 -3.012 1.632 H16 7W7 35 7W7 H17 H17 H 0 1 N N N 34.460 12.588 137.211 -3.922 -2.917 1.414 H17 7W7 36 7W7 H18 H18 H 0 1 N N N 34.615 11.193 136.197 -4.613 -1.574 0.679 H18 7W7 37 7W7 H19 H19 H 0 1 N N N 29.995 11.352 127.278 1.352 -2.590 -0.838 H19 7W7 38 # 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 7W7 C8 O7 SING N N 1 7W7 C8 O9 SING N N 2 7W7 O7 C5 SING N N 3 7W7 O9 C6 SING N N 4 7W7 C5 C6 DOUB Y N 5 7W7 C5 C4 SING Y N 6 7W7 C6 C1 SING Y N 7 7W7 C4 C3 DOUB Y N 8 7W7 C1 C10 SING N N 9 7W7 C1 C2 DOUB Y N 10 7W7 C10 C11 SING N N 11 7W7 C16 C11 SING N N 12 7W7 C16 C15 SING N N 13 7W7 C3 C2 SING Y N 14 7W7 C11 C12 SING N N 15 7W7 C15 C14 SING N N 16 7W7 C12 N13 SING N N 17 7W7 C14 N13 SING N N 18 7W7 N13 C17 SING N N 19 7W7 C17 N18 DOUB N N 20 7W7 C17 N19 SING N N 21 7W7 C2 H1 SING N N 22 7W7 C3 H2 SING N N 23 7W7 C11 H3 SING N N 24 7W7 C12 H4 SING N N 25 7W7 C12 H5 SING N N 26 7W7 C14 H6 SING N N 27 7W7 C14 H7 SING N N 28 7W7 C15 H8 SING N N 29 7W7 C15 H9 SING N N 30 7W7 C16 H10 SING N N 31 7W7 C16 H11 SING N N 32 7W7 C4 H12 SING N N 33 7W7 C8 H13 SING N N 34 7W7 C10 H14 SING N N 35 7W7 C10 H15 SING N N 36 7W7 N18 H16 SING N N 37 7W7 N19 H17 SING N N 38 7W7 N19 H18 SING N N 39 7W7 C8 H19 SING N N 40 # 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 7W7 SMILES ACDLabs 12.01 "c2(CC1CN(CCC1)C(=N)\N)cccc3c2OCO3" 7W7 InChI InChI 1.03 "InChI=1S/C14H19N3O2/c15-14(16)17-6-2-3-10(8-17)7-11-4-1-5-12-13(11)19-9-18-12/h1,4-5,10H,2-3,6-9H2,(H3,15,16)/t10-/m1/s1" 7W7 InChIKey InChI 1.03 LRVQENWFPVOJJS-SNVBAGLBSA-N 7W7 SMILES_CANONICAL CACTVS 3.385 "NC(=N)N1CCC[C@@H](C1)Cc2cccc3OCOc23" 7W7 SMILES CACTVS 3.385 "NC(=N)N1CCC[CH](C1)Cc2cccc3OCOc23" 7W7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C(/N)\N1CCC[C@@H](C1)Cc2cccc3c2OCO3" 7W7 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c2c(c1)OCO2)CC3CCCN(C3)C(=N)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 7W7 "SYSTEMATIC NAME" ACDLabs 12.01 "(3R)-3-[(2H-1,3-benzodioxol-4-yl)methyl]piperidine-1-carboximidamide" 7W7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{R})-3-(1,3-benzodioxol-4-ylmethyl)piperidine-1-carboximidamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7W7 "Create component" 2016-12-08 RCSB 7W7 "Initial release" 2017-01-11 RCSB #