data_2QP
# 
_chem_comp.id                                    2QP 
_chem_comp.name                                  "N~2~-{[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H24 I N3 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-01-09 
_chem_comp.pdbx_modified_date                    2014-05-16 
_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                        557.336 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2QP 
_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        4OC3 
_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 
2QP CAM CAM C 0 1 Y N N 23.542 48.417 46.989 -4.888 0.550  0.027  CAM 2QP 1  
2QP CAK CAK C 0 1 Y N N 23.635 48.693 48.401 -6.215 0.759  0.339  CAK 2QP 2  
2QP CBB CBB C 0 1 Y N N 23.496 49.961 49.024 -7.137 -0.260 0.174  CBB 2QP 3  
2QP IAG IAG I 0 1 N N N 23.633 50.312 51.253 -9.151 0.067  0.650  IAG 2QP 4  
2QP CAL CAL C 0 1 Y N N 23.260 50.954 48.047 -6.734 -1.495 -0.305 CAL 2QP 5  
2QP CAN CAN C 0 1 Y N N 23.148 50.710 46.643 -5.410 -1.717 -0.619 CAN 2QP 6  
2QP CBC CBC C 0 1 Y N N 23.318 49.430 46.050 -4.476 -0.692 -0.461 CBC 2QP 7  
2QP CBA CBA C 0 1 N N N 23.069 49.314 44.484 -3.056 -0.923 -0.797 CBA 2QP 8  
2QP OAD OAD O 0 1 N N N 22.204 50.061 44.034 -2.698 -2.008 -1.212 OAD 2QP 9  
2QP NAT NAT N 0 1 N N N 23.318 48.329 43.623 -2.157 0.070  -0.642 NAT 2QP 10 
2QP CAQ CAQ C 0 1 N N N 24.161 47.178 43.560 -0.748 -0.159 -0.975 CAQ 2QP 11 
2QP CAO CAO C 0 1 N N N 23.388 46.199 42.617 0.052  1.117  -0.711 CAO 2QP 12 
2QP CAP CAP C 0 1 N N N 22.441 45.320 43.496 1.523  0.878  -1.059 CAP 2QP 13 
2QP CB  CB  C 0 1 N N N 20.978 45.821 43.373 2.323  2.155  -0.795 CB  2QP 14 
2QP CA  CA  C 0 1 N N S 19.993 45.068 44.289 3.794  1.916  -1.143 CA  2QP 15 
2QP C   C   C 0 1 N N N 20.132 45.653 45.700 4.560  3.206  -1.000 C   2QP 16 
2QP OXT OXT O 0 1 N N N 20.744 44.933 46.543 4.221  4.273  -1.741 OXT 2QP 17 
2QP O   O   O 0 1 N N N 19.589 46.780 45.915 5.479  3.280  -0.220 O   2QP 18 
2QP N   N   N 0 1 N N N 18.662 45.464 43.791 4.354  0.913  -0.234 N   2QP 19 
2QP CAZ CAZ C 0 1 N N N 17.951 44.780 42.912 5.415  0.174  -0.616 CAZ 2QP 20 
2QP OAC OAC O 0 1 N N N 18.361 43.735 42.437 5.907  0.341  -1.715 OAC 2QP 21 
2QP NAV NAV N 0 1 N N N 16.726 45.198 42.580 5.930  -0.749 0.221  NAV 2QP 22 
2QP CBF CBF C 0 1 N N S 16.035 44.537 41.464 7.083  -1.551 -0.194 CBF 2QP 23 
2QP CAY CAY C 0 1 N N N 16.981 44.673 40.193 6.607  -2.743 -0.985 CAY 2QP 24 
2QP OAF OAF O 0 1 N N N 16.771 43.872 39.241 5.426  -2.905 -1.181 OAF 2QP 25 
2QP OAB OAB O 0 1 N N N 17.936 45.513 40.214 7.496  -3.624 -1.471 OAB 2QP 26 
2QP CAS CAS C 0 1 N N N 14.631 45.083 41.199 7.843  -2.031 1.044  CAS 2QP 27 
2QP CBD CBD C 0 1 Y N N 14.523 46.545 40.741 8.423  -0.844 1.768  CBD 2QP 28 
2QP CAJ CAJ C 0 1 Y N N 13.467 47.320 40.765 7.814  -0.139 2.739  CAJ 2QP 29 
2QP CAH CAH C 0 1 Y N N 13.753 48.524 40.264 8.713  0.879  3.132  CAH 2QP 30 
2QP CAI CAI C 0 1 Y N N 15.000 48.548 39.837 9.818  0.736  2.378  CAI 2QP 31 
2QP OAW OAW O 0 1 Y N N 15.537 47.275 40.148 9.639  -0.313 1.558  OAW 2QP 32 
2QP H1  H1  H 0 1 N N N 23.648 47.398 46.646 -4.170 1.346  0.156  H1  2QP 33 
2QP H2  H2  H 0 1 N N N 23.830 47.851 49.049 -6.536 1.720  0.712  H2  2QP 34 
2QP H3  H3  H 0 1 N N N 23.156 51.974 48.386 -7.458 -2.286 -0.432 H3  2QP 35 
2QP H4  H4  H 0 1 N N N 22.922 51.545 45.997 -5.097 -2.681 -0.992 H4  2QP 36 
2QP H5  H5  H 0 1 N N N 22.764 48.420 42.796 -2.442 0.936  -0.311 H5  2QP 37 
2QP H6  H6  H 0 1 N N N 24.295 46.736 44.558 -0.356 -0.968 -0.359 H6  2QP 38 
2QP H7  H7  H 0 1 N N N 25.144 47.435 43.137 -0.663 -0.431 -2.028 H7  2QP 39 
2QP H8  H8  H 0 1 N N N 24.102 45.556 42.082 -0.340 1.926  -1.328 H8  2QP 40 
2QP H9  H9  H 0 1 N N N 22.795 46.773 41.890 -0.033 1.389  0.341  H9  2QP 41 
2QP H10 H10 H 0 1 N N N 22.497 44.275 43.157 1.915  0.069  -0.442 H10 2QP 42 
2QP H11 H11 H 0 1 N N N 22.759 45.382 44.547 1.608  0.607  -2.111 H11 2QP 43 
2QP H12 H12 H 0 1 N N N 20.952 46.889 43.636 1.931  2.964  -1.412 H12 2QP 44 
2QP H13 H13 H 0 1 N N N 20.652 45.692 42.330 2.238  2.426  0.257  H13 2QP 45 
2QP H14 H14 H 0 1 N N N 20.157 43.980 44.270 3.871  1.559  -2.170 H14 2QP 46 
2QP H15 H15 H 0 1 N N N 20.743 45.365 47.389 4.742  5.078  -1.615 H15 2QP 47 
2QP H16 H16 H 0 1 N N N 18.269 46.313 44.145 3.961  0.780  0.643  H16 2QP 48 
2QP H17 H17 H 0 1 N N N 16.289 45.945 43.081 5.537  -0.882 1.098  H17 2QP 49 
2QP H18 H18 H 0 1 N N N 15.945 43.464 41.690 7.744  -0.945 -0.814 H18 2QP 50 
2QP H19 H19 H 0 1 N N N 18.445 45.434 39.416 7.143  -4.372 -1.971 H19 2QP 51 
2QP H20 H20 H 0 1 N N N 14.056 44.985 42.132 7.159  -2.562 1.706  H20 2QP 52 
2QP H21 H21 H 0 1 N N N 14.174 44.457 40.419 8.648  -2.700 0.740  H21 2QP 53 
2QP H22 H22 H 0 1 N N N 12.498 47.025 41.139 6.827  -0.317 3.140  H22 2QP 54 
2QP H23 H23 H 0 1 N N N 13.065 49.355 40.216 8.545  1.628  3.892  H23 2QP 55 
2QP H24 H24 H 0 1 N N N 15.507 49.368 39.351 10.701 1.354  2.429  H24 2QP 56 
# 
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 
2QP OAF CAY DOUB N N 1  
2QP CAI OAW SING Y N 2  
2QP CAI CAH DOUB Y N 3  
2QP OAW CBD SING Y N 4  
2QP CAY OAB SING N N 5  
2QP CAY CBF SING N N 6  
2QP CAH CAJ SING Y N 7  
2QP CBD CAJ DOUB Y N 8  
2QP CBD CAS SING N N 9  
2QP CAS CBF SING N N 10 
2QP CBF NAV SING N N 11 
2QP OAC CAZ DOUB N N 12 
2QP NAV CAZ SING N N 13 
2QP CAO CAP SING N N 14 
2QP CAO CAQ SING N N 15 
2QP CAZ N   SING N N 16 
2QP CB  CAP SING N N 17 
2QP CB  CA  SING N N 18 
2QP CAQ NAT SING N N 19 
2QP NAT CBA SING N N 20 
2QP N   CA  SING N N 21 
2QP OAD CBA DOUB N N 22 
2QP CA  C   SING N N 23 
2QP CBA CBC SING N N 24 
2QP C   O   DOUB N N 25 
2QP C   OXT SING N N 26 
2QP CBC CAN DOUB Y N 27 
2QP CBC CAM SING Y N 28 
2QP CAN CAL SING Y N 29 
2QP CAM CAK DOUB Y N 30 
2QP CAL CBB DOUB Y N 31 
2QP CAK CBB SING Y N 32 
2QP CBB IAG SING N N 33 
2QP CAM H1  SING N N 34 
2QP CAK H2  SING N N 35 
2QP CAL H3  SING N N 36 
2QP CAN H4  SING N N 37 
2QP NAT H5  SING N N 38 
2QP CAQ H6  SING N N 39 
2QP CAQ H7  SING N N 40 
2QP CAO H8  SING N N 41 
2QP CAO H9  SING N N 42 
2QP CAP H10 SING N N 43 
2QP CAP H11 SING N N 44 
2QP CB  H12 SING N N 45 
2QP CB  H13 SING N N 46 
2QP CA  H14 SING N N 47 
2QP OXT H15 SING N N 48 
2QP N   H16 SING N N 49 
2QP NAV H17 SING N N 50 
2QP CBF H18 SING N N 51 
2QP OAB H19 SING N N 52 
2QP CAS H20 SING N N 53 
2QP CAS H21 SING N N 54 
2QP CAJ H22 SING N N 55 
2QP CAH H23 SING N N 56 
2QP CAI H24 SING N N 57 
# 
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 
2QP SMILES           ACDLabs              12.01 "Ic1ccc(cc1)C(=O)NCCCCC(C(=O)O)NC(=O)NC(C(=O)O)Cc2occc2"                                                                                                                                                      
2QP InChI            InChI                1.03  "InChI=1S/C21H24IN3O7/c22-14-8-6-13(7-9-14)18(26)23-10-2-1-5-16(19(27)28)24-21(31)25-17(20(29)30)12-15-4-3-11-32-15/h3-4,6-9,11,16-17H,1-2,5,10,12H2,(H,23,26)(H,27,28)(H,29,30)(H2,24,25,31)/t16-,17-/m0/s1" 
2QP InChIKey         InChI                1.03  XDHPABCLBICMJM-IRXDYDNUSA-N                                                                                                                                                                                   
2QP SMILES_CANONICAL CACTVS               3.385 "OC(=O)[C@H](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[C@@H](Cc2occc2)C(O)=O"                                                                                                                                             
2QP SMILES           CACTVS               3.385 "OC(=O)[CH](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[CH](Cc2occc2)C(O)=O"                                                                                                                                                
2QP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(oc1)C[C@@H](C(=O)O)NC(=O)N[C@@H](CCCCNC(=O)c2ccc(cc2)I)C(=O)O"                                                                                                                                          
2QP SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc(oc1)CC(C(=O)O)NC(=O)NC(CCCCNC(=O)c2ccc(cc2)I)C(=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 
2QP "SYSTEMATIC NAME" ACDLabs              12.01 "N~2~-{[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine"                                               
2QP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-[[(2S)-3-(furan-2-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]carbamoylamino]-6-[(4-iodophenyl)carbonylamino]hexanoic 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 
2QP "Create component" 2014-01-09 RCSB 
2QP "Initial release"  2014-05-21 RCSB 
# 
