data_28P # _chem_comp.id 28P _chem_comp.name "N-[3-(4-benzylphenoxy)propyl]-N-methyl-beta-alanine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H25 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-12-12 _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 327.417 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 28P _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 3FHE _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 28P CAQ CAQ C 0 1 Y N N 24.112 86.403 -3.943 -6.695 -0.031 0.794 CAQ 28P 1 28P CAR CAR C 0 1 Y N N 23.800 85.577 -5.004 -7.289 -1.045 1.523 CAR 28P 2 28P CAS CAS C 0 1 Y N N 23.528 84.240 -4.788 -7.227 -2.349 1.069 CAS 28P 3 28P CAT CAT C 0 1 Y N N 23.563 83.729 -3.495 -6.571 -2.640 -0.112 CAT 28P 4 28P CAU CAU C 0 1 Y N N 23.880 84.555 -2.430 -5.978 -1.626 -0.841 CAU 28P 5 28P CAP CAP C 0 1 Y N N 24.168 85.897 -2.657 -6.039 -0.322 -0.387 CAP 28P 6 28P CAO CAO C 0 1 N N N 24.500 86.841 -1.484 -5.396 0.784 -1.184 CAO 28P 7 28P CAN CAN C 0 1 Y N N 25.949 86.705 -0.979 -3.970 0.966 -0.731 CAN 28P 8 28P CAV CAV C 0 1 Y N N 26.177 86.068 0.210 -2.956 0.252 -1.340 CAV 28P 9 28P CAW CAW C 0 1 Y N N 27.456 85.930 0.709 -1.648 0.417 -0.927 CAW 28P 10 28P CAM CAM C 0 1 Y N N 27.011 87.241 -1.683 -3.679 1.853 0.289 CAM 28P 11 28P CAL CAL C 0 1 Y N N 28.306 87.115 -1.206 -2.372 2.023 0.705 CAL 28P 12 28P CAK CAK C 0 1 Y N N 28.525 86.465 -0.007 -1.353 1.302 0.100 CAK 28P 13 28P OAJ OAJ O 0 1 N N N 29.790 86.370 0.438 -0.068 1.468 0.507 OAJ 28P 14 28P CAI CAI C 0 1 N N N 29.994 85.630 1.701 0.930 0.693 -0.161 CAI 28P 15 28P CAH CAH C 0 1 N N N 31.498 85.309 1.741 2.305 1.012 0.430 CAH 28P 16 28P CAG CAG C 0 1 N N N 32.090 84.836 0.381 3.372 0.182 -0.285 CAG 28P 17 28P N1 N1 N 0 1 N N N 33.207 83.884 0.549 4.692 0.488 0.282 N1 28P 18 28P CAX CAX C 0 1 N N N 34.310 84.364 1.392 5.079 1.877 -0.004 CAX 28P 19 28P CAB CAB C 0 1 N N N 33.648 83.342 -0.756 5.708 -0.453 -0.209 CAB 28P 20 28P CAC CAC C 0 1 N N N 34.858 84.077 -1.286 7.003 -0.265 0.584 CAC 28P 21 28P CAD CAD C 0 1 N N N 35.302 83.490 -2.649 8.045 -1.230 0.080 CAD 28P 22 28P OAF OAF O 0 1 N N N 34.467 83.154 -3.519 7.779 -1.990 -0.821 OAF 28P 23 28P OAE OAE O 0 1 N N N 36.509 83.370 -2.865 9.268 -1.245 0.632 OAE 28P 24 28P HAQ HAQ H 0 1 N N N 24.313 87.450 -4.118 -6.747 0.989 1.146 HAQ 28P 25 28P HAR HAR H 0 1 N N N 23.768 85.977 -6.007 -7.801 -0.818 2.446 HAR 28P 26 28P HAS HAS H 0 1 N N N 23.289 83.594 -5.620 -7.691 -3.141 1.639 HAS 28P 27 28P HAT HAT H 0 1 N N N 23.343 82.686 -3.321 -6.522 -3.659 -0.466 HAT 28P 28 28P HAU HAU H 0 1 N N N 23.904 84.159 -1.426 -5.466 -1.854 -1.764 HAU 28P 29 28P HAO HAO H 0 1 N N N 24.351 87.876 -1.824 -5.411 0.524 -2.243 HAO 28P 30 28P HAOA HAOA H 0 0 N N N 23.837 86.570 -0.649 -5.948 1.711 -1.030 HAOA 28P 31 28P HAV HAV H 0 1 N N N 25.343 85.667 0.767 -3.186 -0.437 -2.140 HAV 28P 32 28P HAW HAW H 0 1 N N N 27.626 85.414 1.642 -0.856 -0.142 -1.403 HAW 28P 33 28P HAM HAM H 0 1 N N N 26.830 87.762 -2.612 -4.472 2.414 0.760 HAM 28P 34 28P HAL HAL H 0 1 N N N 29.136 87.521 -1.766 -2.145 2.716 1.502 HAL 28P 35 28P HAI HAI H 0 1 N N N 29.699 86.241 2.567 0.715 -0.368 -0.029 HAI 28P 36 28P HAIA HAIA H 0 0 N N N 29.379 84.719 1.746 0.926 0.935 -1.224 HAIA 28P 37 28P HAH HAH H 0 1 N N N 32.031 86.223 2.041 2.520 2.072 0.298 HAH 28P 38 28P HAHA HAHA H 0 0 N N N 31.626 84.477 2.449 2.308 0.770 1.493 HAHA 28P 39 28P HAG HAG H 0 1 N N N 31.293 84.340 -0.192 3.158 -0.878 -0.153 HAG 28P 40 28P HAGA HAGA H 0 0 N N N 32.480 85.722 -0.141 3.369 0.424 -1.348 HAGA 28P 41 28P HAX HAX H 0 1 N N N 35.215 84.484 0.779 4.345 2.555 0.432 HAX 28P 42 28P HAXA HAXA H 0 0 N N N 34.037 85.333 1.836 6.060 2.077 0.428 HAXA 28P 43 28P HAXB HAXB H 0 0 N N N 34.504 83.635 2.192 5.119 2.028 -1.082 HAXB 28P 44 28P HAB HAB H 0 1 N N N 33.907 82.281 -0.628 5.349 -1.474 -0.082 HAB 28P 45 28P HABA HABA H 0 0 N N N 32.826 83.467 -1.476 5.898 -0.263 -1.265 HABA 28P 46 28P HAC HAC H 0 1 N N N 34.604 85.139 -1.418 7.362 0.756 0.456 HAC 28P 47 28P HACA HACA H 0 0 N N N 35.683 83.966 -0.567 6.813 -0.454 1.640 HACA 28P 48 28P HOAE HOAE H 0 0 N N N 36.641 83.009 -3.734 9.903 -1.882 0.275 HOAE 28P 49 # 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 28P CAR CAQ DOUB Y N 1 28P CAQ CAP SING Y N 2 28P CAQ HAQ SING N N 3 28P CAR CAS SING Y N 4 28P CAR HAR SING N N 5 28P CAS CAT DOUB Y N 6 28P CAS HAS SING N N 7 28P CAT CAU SING Y N 8 28P CAT HAT SING N N 9 28P CAP CAU DOUB Y N 10 28P CAU HAU SING N N 11 28P CAP CAO SING N N 12 28P CAO CAN SING N N 13 28P CAO HAO SING N N 14 28P CAO HAOA SING N N 15 28P CAM CAN DOUB Y N 16 28P CAN CAV SING Y N 17 28P CAV CAW DOUB Y N 18 28P CAV HAV SING N N 19 28P CAK CAW SING Y N 20 28P CAW HAW SING N N 21 28P CAM CAL SING Y N 22 28P CAM HAM SING N N 23 28P CAL CAK DOUB Y N 24 28P CAL HAL SING N N 25 28P CAK OAJ SING N N 26 28P OAJ CAI SING N N 27 28P CAI CAH SING N N 28 28P CAI HAI SING N N 29 28P CAI HAIA SING N N 30 28P CAG CAH SING N N 31 28P CAH HAH SING N N 32 28P CAH HAHA SING N N 33 28P CAG N1 SING N N 34 28P CAG HAG SING N N 35 28P CAG HAGA SING N N 36 28P CAB N1 SING N N 37 28P N1 CAX SING N N 38 28P CAX HAX SING N N 39 28P CAX HAXA SING N N 40 28P CAX HAXB SING N N 41 28P CAC CAB SING N N 42 28P CAB HAB SING N N 43 28P CAB HABA SING N N 44 28P CAD CAC SING N N 45 28P CAC HAC SING N N 46 28P CAC HACA SING N N 47 28P OAF CAD DOUB N N 48 28P OAE CAD SING N N 49 28P OAE HOAE SING N N 50 # 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 28P SMILES ACDLabs 10.04 "O=C(O)CCN(C)CCCOc1ccc(cc1)Cc2ccccc2" 28P SMILES_CANONICAL CACTVS 3.341 "CN(CCCOc1ccc(Cc2ccccc2)cc1)CCC(O)=O" 28P SMILES CACTVS 3.341 "CN(CCCOc1ccc(Cc2ccccc2)cc1)CCC(O)=O" 28P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[N@@](CCCOc1ccc(cc1)Cc2ccccc2)CCC(=O)O" 28P SMILES "OpenEye OEToolkits" 1.5.0 "CN(CCCOc1ccc(cc1)Cc2ccccc2)CCC(=O)O" 28P InChI InChI 1.03 "InChI=1S/C20H25NO3/c1-21(14-12-20(22)23)13-5-15-24-19-10-8-18(9-11-19)16-17-6-3-2-4-7-17/h2-4,6-11H,5,12-16H2,1H3,(H,22,23)" 28P InChIKey InChI 1.03 HSXNVULMYZGNGF-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 28P "SYSTEMATIC NAME" ACDLabs 10.04 "N-[3-(4-benzylphenoxy)propyl]-N-methyl-beta-alanine" 28P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[methyl-[3-[4-(phenylmethyl)phenoxy]propyl]amino]propanoic 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 28P "Create component" 2008-12-12 RCSB 28P "Modify aromatic_flag" 2011-06-04 RCSB 28P "Modify descriptor" 2011-06-04 RCSB #