data_4BS # _chem_comp.id 4BS _chem_comp.name "4-amino-N-[4-(benzyloxy)phenyl]butanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H20 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-03-17 _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 284.353 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4BS _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 3CHR _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 4BS N1 N1 N 0 1 N N N 13.423 40.457 63.429 -8.420 -1.434 0.118 N1 4BS 1 4BS C2 C2 C 0 1 N N N 13.726 41.857 63.162 -7.589 -0.226 0.213 C2 4BS 2 4BS C3 C3 C 0 1 N N N 13.432 42.679 64.406 -6.118 -0.603 0.027 C3 4BS 3 4BS C4 C4 C 0 1 N N N 11.948 42.878 64.680 -5.252 0.655 0.126 C4 4BS 4 4BS C5 C5 C 0 1 N N N 11.295 41.749 65.424 -3.803 0.283 -0.057 C5 4BS 5 4BS O6 O6 O 0 1 N N N 11.840 40.674 65.591 -3.493 -0.873 -0.248 O6 4BS 6 4BS N7 N7 N 0 1 N N N 10.089 42.037 65.882 -2.852 1.237 -0.009 N7 4BS 7 4BS C9 C9 C 0 1 Y N N 9.334 41.165 66.584 -1.499 0.881 -0.082 C9 4BS 8 4BS C10 C10 C 0 1 Y N N 9.588 39.784 66.670 -1.104 -0.186 -0.877 C10 4BS 9 4BS C11 C11 C 0 1 Y N N 8.801 38.975 67.485 0.230 -0.537 -0.950 C11 4BS 10 4BS C12 C12 C 0 1 Y N N 7.747 39.543 68.183 1.175 0.178 -0.228 C12 4BS 11 4BS C13 C13 C 0 1 Y N N 7.506 40.906 68.096 0.781 1.244 0.568 C13 4BS 12 4BS C14 C14 C 0 1 Y N N 8.277 41.709 67.287 -0.552 1.599 0.636 C14 4BS 13 4BS O15 O15 O 0 1 N N N 6.896 38.852 69.001 2.488 -0.168 -0.299 O15 4BS 14 4BS C16 C16 C 0 1 N N N 6.917 37.470 69.358 3.407 0.611 0.470 C16 4BS 15 4BS C17 C17 C 0 1 Y N N 7.842 36.983 70.478 4.804 0.085 0.267 C17 4BS 16 4BS C18 C18 C 0 1 Y N N 8.439 37.770 71.479 5.591 0.589 -0.752 C18 4BS 17 4BS C19 C19 C 0 1 Y N N 9.248 37.187 72.451 6.873 0.106 -0.939 C19 4BS 18 4BS C20 C20 C 0 1 Y N N 9.465 35.805 72.443 7.369 -0.879 -0.106 C20 4BS 19 4BS C21 C21 C 0 1 Y N N 8.876 35.022 71.464 6.583 -1.381 0.915 C21 4BS 20 4BS C22 C22 C 0 1 Y N N 8.085 35.618 70.501 5.302 -0.896 1.104 C22 4BS 21 4BS HN1 HN1 H 0 1 N N N 13.354 39.960 62.564 -8.123 -2.130 0.785 HN1 4BS 22 4BS HN1A HN1A H 0 0 N N N 14.152 40.058 63.985 -9.396 -1.211 0.238 HN1A 4BS 23 4BS H2 H2 H 0 1 N N N 14.788 41.959 62.896 -7.884 0.480 -0.563 H2 4BS 24 4BS H2A H2A H 0 1 N N N 13.106 42.216 62.327 -7.725 0.233 1.193 H2A 4BS 25 4BS H3 H3 H 0 1 N N N 13.870 42.157 65.270 -5.823 -1.309 0.803 H3 4BS 26 4BS H3A H3A H 0 1 N N N 13.864 43.677 64.241 -5.981 -1.062 -0.952 H3A 4BS 27 4BS H4 H4 H 0 1 N N N 11.837 43.789 65.286 -5.547 1.361 -0.650 H4 4BS 28 4BS H4A H4A H 0 1 N N N 11.452 42.939 63.700 -5.389 1.113 1.106 H4A 4BS 29 4BS HN7 HN7 H 0 1 N N N 9.717 42.947 65.699 -3.104 2.170 0.077 HN7 4BS 30 4BS H10 H10 H 0 1 N N N 10.397 39.350 66.101 -1.839 -0.743 -1.439 H10 4BS 31 4BS H11 H11 H 0 1 N N N 9.009 37.919 67.572 0.538 -1.367 -1.568 H11 4BS 32 4BS H13 H13 H 0 1 N N N 6.703 41.343 68.671 1.517 1.799 1.130 H13 4BS 33 4BS H14 H14 H 0 1 N N N 8.056 42.763 67.202 -0.858 2.432 1.252 H14 4BS 34 4BS H16 H16 H 0 1 N N N 5.894 37.222 69.677 3.360 1.651 0.149 H16 4BS 35 4BS H16A H16A H 0 0 N N N 7.314 36.975 68.459 3.144 0.545 1.526 H16A 4BS 36 4BS H18 H18 H 0 1 N N N 8.268 38.836 71.494 5.203 1.358 -1.404 H18 4BS 37 4BS H19 H19 H 0 1 N N N 9.708 37.802 73.211 7.487 0.499 -1.736 H19 4BS 38 4BS H20 H20 H 0 1 N N N 10.090 35.350 73.198 8.370 -1.256 -0.252 H20 4BS 39 4BS H21 H21 H 0 1 N N N 9.034 33.954 71.454 6.970 -2.151 1.566 H21 4BS 40 4BS H22 H22 H 0 1 N N N 7.639 34.998 69.738 4.690 -1.286 1.903 H22 4BS 41 # 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 4BS N1 C2 SING N N 1 4BS C2 C3 SING N N 2 4BS C3 C4 SING N N 3 4BS C4 C5 SING N N 4 4BS C5 O6 DOUB N N 5 4BS C5 N7 SING N N 6 4BS N7 C9 SING N N 7 4BS C9 C10 DOUB Y N 8 4BS C9 C14 SING Y N 9 4BS C10 C11 SING Y N 10 4BS C11 C12 DOUB Y N 11 4BS C12 C13 SING Y N 12 4BS C12 O15 SING N N 13 4BS C13 C14 DOUB Y N 14 4BS O15 C16 SING N N 15 4BS C16 C17 SING N N 16 4BS C17 C18 DOUB Y N 17 4BS C17 C22 SING Y N 18 4BS C18 C19 SING Y N 19 4BS C19 C20 DOUB Y N 20 4BS C20 C21 SING Y N 21 4BS C21 C22 DOUB Y N 22 4BS N1 HN1 SING N N 23 4BS N1 HN1A SING N N 24 4BS C2 H2 SING N N 25 4BS C2 H2A SING N N 26 4BS C3 H3 SING N N 27 4BS C3 H3A SING N N 28 4BS C4 H4 SING N N 29 4BS C4 H4A SING N N 30 4BS N7 HN7 SING N N 31 4BS C10 H10 SING N N 32 4BS C11 H11 SING N N 33 4BS C13 H13 SING N N 34 4BS C14 H14 SING N N 35 4BS C16 H16 SING N N 36 4BS C16 H16A SING N N 37 4BS C18 H18 SING N N 38 4BS C19 H19 SING N N 39 4BS C20 H20 SING N N 40 4BS C21 H21 SING N N 41 4BS C22 H22 SING N N 42 # 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 4BS SMILES ACDLabs 10.04 "O=C(Nc2ccc(OCc1ccccc1)cc2)CCCN" 4BS SMILES_CANONICAL CACTVS 3.341 "NCCCC(=O)Nc1ccc(OCc2ccccc2)cc1" 4BS SMILES CACTVS 3.341 "NCCCC(=O)Nc1ccc(OCc2ccccc2)cc1" 4BS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)COc2ccc(cc2)NC(=O)CCCN" 4BS SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)COc2ccc(cc2)NC(=O)CCCN" 4BS InChI InChI 1.03 "InChI=1S/C17H20N2O2/c18-12-4-7-17(20)19-15-8-10-16(11-9-15)21-13-14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12-13,18H2,(H,19,20)" 4BS InChIKey InChI 1.03 QTWBKNVNGVYTNZ-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 4BS "SYSTEMATIC NAME" ACDLabs 10.04 "4-amino-N-[4-(benzyloxy)phenyl]butanamide" 4BS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-amino-N-(4-phenylmethoxyphenyl)butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4BS "Create component" 2008-03-17 RCSB 4BS "Modify aromatic_flag" 2011-06-04 RCSB 4BS "Modify descriptor" 2011-06-04 RCSB #