data_SPB
# 
_chem_comp.id                                    SPB 
_chem_comp.name                                  "4-(4-STYRYL-PHENYLCARBAMOYL)-BUTYRIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H19 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "5-OXO-5-({4-[(E)-2-PHENYLVINYL]PHENYL}AMINO)PENTANOIC ACID; N-(TRANS-4-STILBENYL)-5-AMINO-5-OXO-PENTANOIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-09-20 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        309.359 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SPB 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1FL3 
_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 
SPB C1   C1   C 0 1 Y N N 43.939 37.238 60.868 1.961  0.382  -5.968 C1   SPB 1  
SPB C2   C2   C 0 1 Y N N 45.276 36.757 60.830 2.201  0.268  -7.321 C2   SPB 2  
SPB C3   C3   C 0 1 Y N N 46.361 37.672 60.978 1.198  -0.165 -8.170 C3   SPB 3  
SPB C4   C4   C 0 1 Y N N 46.118 39.044 61.166 -0.051 -0.487 -7.669 C4   SPB 4  
SPB C5   C5   C 0 1 Y N N 44.813 39.519 61.201 -0.303 -0.383 -6.317 C5   SPB 5  
SPB C6   C6   C 0 1 Y N N 43.715 38.623 61.057 0.702  0.059  -5.454 C6   SPB 6  
SPB C7   C7   C 0 1 N N N 42.315 39.145 61.091 0.439  0.178  -4.009 C7   SPB 7  
SPB C8   C8   C 0 1 N N N 41.989 40.431 61.372 -0.771 -0.133 -3.520 C8   SPB 8  
SPB C9   C9   C 0 1 Y N N 40.585 40.965 61.394 -1.035 -0.014 -2.075 C9   SPB 9  
SPB C10  C10  C 0 1 Y N N 39.495 40.081 61.215 -2.295 -0.338 -1.563 C10  SPB 10 
SPB C11  C11  C 0 1 Y N N 38.182 40.560 61.227 -2.537 -0.225 -0.212 C11  SPB 11 
SPB C12  C12  C 0 1 Y N N 37.902 41.942 61.404 -1.530 0.209  0.642  C12  SPB 12 
SPB C13  C13  C 0 1 Y N N 38.990 42.848 61.590 -0.277 0.537  0.136  C13  SPB 13 
SPB C14  C14  C 0 1 Y N N 40.340 42.353 61.588 -0.025 0.422  -1.212 C14  SPB 14 
SPB N15  N15  N 0 1 N N N 36.501 42.285 61.355 -1.780 0.322  2.013  N15  SPB 15 
SPB C16  C16  C 0 1 N N N 35.762 43.385 61.399 -0.796 0.073  2.900  C16  SPB 16 
SPB C17  C17  C 0 1 N N N 34.249 43.133 61.381 -1.028 0.314  4.369  C17  SPB 17 
SPB C18  C18  C 0 1 N N N 33.424 44.287 60.906 0.237  -0.043 5.151  C18  SPB 18 
SPB C19  C19  C 0 1 N N N 31.950 43.966 60.960 0.002  0.200  6.642  C19  SPB 19 
SPB C20  C20  C 0 1 N N N 31.109 45.120 60.509 1.248  -0.152 7.412  C20  SPB 20 
SPB O21  O21  O 0 1 N N N 30.080 44.709 59.695 2.225  -0.557 6.828  O21  SPB 21 
SPB O22  O22  O 0 1 N N N 36.177 44.536 61.465 0.276  -0.343 2.515  O22  SPB 22 
SPB O23  O23  O 0 1 N N N 31.382 46.261 60.774 1.274  -0.016 8.747  O23  SPB 23 
SPB HC1  HC1  H 0 1 N N N 43.087 36.546 60.752 2.745  0.721  -5.306 HC1  SPB 24 
SPB HC2  HC2  H 0 1 N N N 45.470 35.680 60.686 3.173  0.518  -7.719 HC2  SPB 25 
SPB HC3  HC3  H 0 1 N N N 47.403 37.313 60.946 1.391  -0.252 -9.229 HC3  SPB 26 
SPB HC4  HC4  H 0 1 N N N 46.955 39.751 61.286 -0.828 -0.825 -8.338 HC4  SPB 27 
SPB HC5  HC5  H 0 1 N N N 44.649 40.600 61.342 -1.278 -0.635 -5.928 HC5  SPB 28 
SPB HC7  HC7  H 0 1 N N N 41.431 38.516 60.887 1.220  0.516  -3.344 HC7  SPB 29 
SPB HC8  HC8  H 0 1 N N N 42.876 41.050 61.585 -1.552 -0.471 -4.185 HC8  SPB 30 
SPB H10C CH10 H 0 0 N N N 39.671 39.002 61.063 -3.077 -0.676 -2.226 H10C SPB 31 
SPB H11C CH11 H 0 0 N N N 37.357 39.839 61.095 -3.510 -0.476 0.184  H11C SPB 32 
SPB H13C CH13 H 0 0 N N N 38.789 43.922 61.734 0.502  0.874  0.804  H13C SPB 33 
SPB H14C CH14 H 0 0 N N N 41.190 43.040 61.735 0.949  0.673  -1.604 H14C SPB 34 
SPB H15N NH15 H 0 0 N N N 35.832 41.520 61.261 -2.661 0.579  2.325  H15N SPB 35 
SPB H171 1H17 H 0 0 N N N 34.017 42.221 60.782 -1.855 -0.306 4.713  H171 SPB 36 
SPB H172 2H17 H 0 0 N N N 33.901 42.798 62.386 -1.270 1.364  4.531  H172 SPB 37 
SPB H181 1H18 H 0 0 N N N 33.660 45.219 61.470 1.064  0.577  4.807  H181 SPB 38 
SPB H182 2H18 H 0 0 N N N 33.733 44.619 59.887 0.479  -1.093 4.988  H182 SPB 39 
SPB H191 1H19 H 0 0 N N N 31.715 43.042 60.380 -0.825 -0.420 6.986  H191 SPB 40 
SPB H192 2H19 H 0 0 N N N 31.648 43.617 61.975 -0.240 1.251  6.805  H192 SPB 41 
SPB H23O OH23 H 0 0 N N N 30.848 46.993 60.487 2.074  -0.242 9.241  H23O SPB 42 
# 
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 
SPB C1  C2   DOUB Y N 1  
SPB C1  C6   SING Y N 2  
SPB C1  HC1  SING N N 3  
SPB C2  C3   SING Y N 4  
SPB C2  HC2  SING N N 5  
SPB C3  C4   DOUB Y N 6  
SPB C3  HC3  SING N N 7  
SPB C4  C5   SING Y N 8  
SPB C4  HC4  SING N N 9  
SPB C5  C6   DOUB Y N 10 
SPB C5  HC5  SING N N 11 
SPB C6  C7   SING N N 12 
SPB C7  C8   DOUB N E 13 
SPB C7  HC7  SING N N 14 
SPB C8  C9   SING N N 15 
SPB C8  HC8  SING N N 16 
SPB C9  C10  DOUB Y N 17 
SPB C9  C14  SING Y N 18 
SPB C10 C11  SING Y N 19 
SPB C10 H10C SING N N 20 
SPB C11 C12  DOUB Y N 21 
SPB C11 H11C SING N N 22 
SPB C12 C13  SING Y N 23 
SPB C12 N15  SING N N 24 
SPB C13 C14  DOUB Y N 25 
SPB C13 H13C SING N N 26 
SPB C14 H14C SING N N 27 
SPB N15 C16  SING N N 28 
SPB N15 H15N SING N N 29 
SPB C16 C17  SING N N 30 
SPB C16 O22  DOUB N N 31 
SPB C17 C18  SING N N 32 
SPB C17 H171 SING N N 33 
SPB C17 H172 SING N N 34 
SPB C18 C19  SING N N 35 
SPB C18 H181 SING N N 36 
SPB C18 H182 SING N N 37 
SPB C19 C20  SING N N 38 
SPB C19 H191 SING N N 39 
SPB C19 H192 SING N N 40 
SPB C20 O21  DOUB N N 41 
SPB C20 O23  SING N N 42 
SPB O23 H23O SING N N 43 
# 
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 
SPB SMILES           ACDLabs              10.04 O=C(Nc1ccc(cc1)\C=C\c2ccccc2)CCCC(=O)O                                                                                                          
SPB InChI            InChI                1.02b InChI=1/C19H19NO3/c21-18(7-4-8-19(22)23)20-17-13-11-16(12-14-17)10-9-15-5-2-1-3-6-15/h1-3,5-6,9-14H,4,7-8H2,(H,20,21)(H,22,23)/b10-9+/f/h20,22H 
SPB InChIKey         InChI                1.02b FTXJWRRYLLRFMG-VRWOPTPYDF                                                                                                                       
SPB SMILES_CANONICAL CACTVS               3.341 OC(=O)CCCC(=O)Nc1ccc(cc1)/C=C/c2ccccc2                                                                                                          
SPB SMILES           CACTVS               3.341 OC(=O)CCCC(=O)Nc1ccc(cc1)C=Cc2ccccc2                                                                                                            
SPB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)\C=C\c2ccc(cc2)NC(=O)CCCC(=O)O                                                                                                        
SPB SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C=Cc2ccc(cc2)NC(=O)CCCC(=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 
SPB "SYSTEMATIC NAME" ACDLabs              10.04 "5-oxo-5-({4-[(E)-2-phenylethenyl]phenyl}amino)pentanoic acid" 
SPB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-oxo-5-[[4-[(E)-2-phenylethenyl]phenyl]amino]pentanoic acid" 
# 
