data_941
# 
_chem_comp.id                                    941 
_chem_comp.name                                  "2-(4-{2-TERT-BUTOXYCARBONYLAMINO-2-[4-(3-HYDROXY-2-METHOXYCARBONYL-PHENOXY)-BUTYLCARBAMOYL]-ETHYL}-PHENOXY)-MALONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H36 N2 O12" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "COMPOUND 15" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-07-22 
_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                        604.602 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     941 
_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        1PYN 
_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 
941 C1   C1   C 0 1 Y N N 34.463 29.788 19.757 -5.881  -0.163 0.146  C1   941 1  
941 C2   C2   C 0 1 Y N N 33.786 29.107 20.876 -5.954  -1.458 0.637  C2   941 2  
941 C3   C3   C 0 1 Y N N 32.421 29.412 21.126 -4.794  -2.201 0.804  C3   941 3  
941 C4   C4   C 0 1 Y N N 31.708 30.350 20.319 -3.570  -1.650 0.478  C4   941 4  
941 C5   C5   C 0 1 Y N N 32.357 31.012 19.229 -3.499  -0.357 -0.006 C5   941 5  
941 C6   C6   C 0 1 Y N N 33.746 30.721 18.957 -4.654  0.385  -0.174 C6   941 6  
941 C9   C9   C 0 1 N N S 31.142 31.354 16.983 -1.582  0.949  0.872  C9   941 7  
941 N1   N1   N 0 1 N N N 30.384 32.359 16.250 -2.435  2.085  1.230  N1   941 8  
941 C10  C10  C 0 1 N N N 30.374 32.609 14.936 -2.636  3.082  0.345  C10  941 9  
941 C11  C11  C 0 1 N N N 30.456 29.966 17.205 -0.193  1.443  0.559  C11  941 10 
941 N2   N2   N 0 1 N N N 29.149 30.025 17.495 0.850   0.590  0.599  N2   941 11 
941 C12  C12  C 0 1 N N N 28.295 28.848 17.778 2.200   1.070  0.294  C12  941 12 
941 C13  C13  C 0 1 N N N 27.169 29.310 18.745 3.192   -0.089 0.410  C13  941 13 
941 C14  C14  C 0 1 N N N 26.618 30.792 20.765 5.593   -0.748 0.209  C14  941 14 
941 C15  C15  C 0 1 N N N 27.688 30.315 19.811 4.602   0.412  0.093  C15  941 15 
941 O1   O1   O 0 1 N N N 26.216 29.698 21.598 6.910   -0.279 -0.088 O1   941 16 
941 O4   O4   O 0 1 N N N 31.065 31.961 14.193 -2.109  3.039  -0.749 O4   941 17 
941 O9   O9   O 0 1 N N N 29.556 33.592 14.516 -3.420  4.126  0.674  O9   941 18 
941 C8   C8   C 0 1 N N N 35.643 27.665 21.750 -7.784  -2.365 -0.280 C8   941 19 
941 O8   O8   O 0 1 N N N 31.130 28.918 17.136 -0.014  2.607  0.271  O8   941 20 
941 C7   C7   C 0 1 N N N 31.570 31.991 18.361 -2.162  0.243  -0.356 C7   941 21 
941 C16  C16  C 0 1 N N N 36.683 28.728 22.195 -7.509  -3.818 -0.571 C16  941 22 
941 C24  C24  C 0 1 N N N 35.644 26.429 22.674 -9.271  -2.146 -0.175 C24  941 23 
941 O6   O6   O 0 1 N N N 34.940 26.274 23.617 -10.066 -2.424 -1.220 O6   941 24 
941 O7   O7   O 0 1 N N N 36.559 25.491 22.307 -9.748  -1.721 0.851  O7   941 25 
941 C32  C32  C 0 1 Y N N 24.913 29.680 22.184 7.741   -1.345 0.031  C32  941 26 
941 C33  C33  C 0 1 Y N N 24.157 30.905 22.499 7.235   -2.586 0.383  C33  941 27 
941 C34  C34  C 0 1 Y N N 22.856 30.833 23.090 8.079   -3.673 0.505  C34  941 28 
941 C35  C35  C 0 1 Y N N 22.277 29.556 23.380 9.436   -3.538 0.271  C35  941 29 
941 C36  C36  C 0 1 Y N N 22.985 28.349 23.085 9.963   -2.309 -0.088 C36  941 30 
941 C37  C37  C 0 1 Y N N 24.306 28.389 22.487 9.115   -1.198 -0.214 C37  941 31 
941 C38  C38  C 0 1 N N N 25.003 27.099 22.203 9.663   0.113  -0.595 C38  941 32 
941 O11  O11  O 0 1 N N N 25.285 26.334 23.106 9.738   0.423  -1.768 O11  941 33 
941 O12  O12  O 0 1 N N N 25.280 26.854 20.901 10.083  0.970  0.356  O12  941 34 
941 C39  C39  C 0 1 N N N 25.950 25.626 20.481 10.624  2.264  -0.020 C39  941 35 
941 O13  O13  O 0 1 N N N 22.348 27.175 23.401 11.294  -2.179 -0.316 O13  941 36 
941 O3   O3   O 0 1 N N N 36.436 29.697 22.833 -6.925  -4.496 0.240  O3   941 37 
941 O5   O5   O 0 1 N N N 37.935 28.439 21.761 -7.914  -4.358 -1.731 O5   941 38 
941 O2   O2   O 0 1 N N N 34.290 28.163 21.774 -7.160  -1.999 0.952  O2   941 39 
941 C41  C41  C 0 1 N N N 28.352 33.433 13.620 -3.635  5.201  -0.279 C41  941 40 
941 C42  C42  C 0 1 N N N 27.608 32.083 13.908 -4.283  4.637  -1.545 C42  941 41 
941 C43  C43  C 0 1 N N N 28.800 33.454 12.141 -4.557  6.253  0.340  C43  941 42 
941 C44  C44  C 0 1 N N N 27.319 34.576 13.860 -2.294  5.844  -0.635 C44  941 43 
941 H1   H1   H 0 1 N N N 35.522 29.597 19.515 -6.782  0.417  0.015  H1   941 44 
941 H3   H3   H 0 1 N N N 31.905 28.911 21.962 -4.848  -3.209 1.187  H3   941 45 
941 H4   H4   H 0 1 N N N 30.649 30.565 20.539 -2.666  -2.228 0.608  H4   941 46 
941 H6   H6   H 0 1 N N N 34.268 31.220 18.124 -4.596  1.393  -0.556 H6   941 47 
941 H9   H9   H 0 1 N N N 32.011 31.093 16.335 -1.540  0.250  1.707  H9   941 48 
941 HN1  HN1  H 0 1 N N N 29.754 32.995 16.739 -2.856  2.120  2.103  HN1  941 49 
941 HN2  HN2  H 0 1 N N N 28.798 30.983 17.500 0.706   -0.341 0.829  HN2  941 50 
941 H121 1H12 H 0 0 N N N 28.871 27.976 18.167 2.474   1.855  0.999  H121 941 51 
941 H122 2H12 H 0 0 N N N 27.903 28.363 16.854 2.224   1.468  -0.720 H122 941 52 
941 H131 1H13 H 0 0 N N N 26.665 28.438 19.224 2.917   -0.874 -0.295 H131 941 53 
941 H132 2H13 H 0 0 N N N 26.302 29.729 18.184 3.168   -0.488 1.425  H132 941 54 
941 H141 1H14 H 0 0 N N N 25.756 31.262 20.236 5.319   -1.532 -0.496 H141 941 55 
941 H142 2H14 H 0 0 N N N 26.941 31.680 21.357 5.569   -1.146 1.223  H142 941 56 
941 H151 1H15 H 0 0 N N N 28.195 31.180 19.323 4.876   1.197  0.798  H151 941 57 
941 H152 2H15 H 0 0 N N N 28.551 29.885 20.371 4.626   0.810  -0.922 H152 941 58 
941 H8   H8   H 0 1 N N N 35.951 27.401 20.711 -7.383  -1.751 -1.087 H8   941 59 
941 H71  1H7  H 0 1 N N N 32.136 32.940 18.209 -2.287  0.964  -1.164 H71  941 60 
941 H72  2H7  H 0 1 N N N 30.688 32.397 18.909 -1.482  -0.546 -0.676 H72  941 61 
941 HO6  HO6  H 0 1 N N N 34.941 25.513 24.186 -11.020 -2.283 -1.152 HO6  941 62 
941 H33  H33  H 0 1 N N N 24.576 31.903 22.287 6.177   -2.703 0.568  H33  941 63 
941 H34  H34  H 0 1 N N N 22.302 31.758 23.321 7.677   -4.636 0.784  H34  941 64 
941 H35  H35  H 0 1 N N N 21.274 29.501 23.836 10.086  -4.395 0.369  H35  941 65 
941 H391 1H39 H 0 0 N N N 25.364 24.763 20.875 11.501  2.121  -0.651 H391 941 66 
941 H392 2H39 H 0 0 N N N 26.178 25.424 19.408 9.869   2.828  -0.568 H392 941 67 
941 H393 3H39 H 0 0 N N N 26.902 25.541 21.056 10.908  2.814  0.878  H393 941 68 
941 H13  H13  H 0 1 N N N 22.818 26.373 23.205 11.701  -1.949 0.530  H13  941 69 
941 HO5  HO5  H 0 1 N N N 38.572 29.090 22.033 -7.737  -5.291 -1.917 HO5  941 70 
941 H421 1H42 H 0 0 N N N 27.334 31.987 14.985 -5.239  4.178  -1.291 H421 941 71 
941 H422 2H42 H 0 0 N N N 26.719 31.966 13.246 -4.445  5.443  -2.260 H422 941 72 
941 H423 3H42 H 0 0 N N N 28.297 31.210 13.829 -3.626  3.886  -1.986 H423 941 73 
941 H431 1H43 H 0 0 N N N 29.586 32.692 11.929 -4.096  6.655  1.242  H431 941 74 
941 H432 2H43 H 0 0 N N N 27.911 33.337 11.479 -4.719  7.060  -0.375 H432 941 75 
941 H433 3H43 H 0 0 N N N 29.391 34.367 11.894 -5.513  5.795  0.594  H433 941 76 
941 H441 1H44 H 0 0 N N N 27.786 35.582 13.746 -1.637  5.093  -1.076 H441 941 77 
941 H442 2H44 H 0 0 N N N 26.430 34.459 13.198 -2.456  6.650  -1.350 H442 941 78 
941 H443 3H44 H 0 0 N N N 27.026 34.646 14.934 -1.832  6.245  0.267  H443 941 79 
# 
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 
941 C1  C2   DOUB Y N 1  
941 C1  C6   SING Y N 2  
941 C1  H1   SING N N 3  
941 C2  C3   SING Y N 4  
941 C2  O2   SING N N 5  
941 C3  C4   DOUB Y N 6  
941 C3  H3   SING N N 7  
941 C4  C5   SING Y N 8  
941 C4  H4   SING N N 9  
941 C5  C6   DOUB Y N 10 
941 C5  C7   SING N N 11 
941 C6  H6   SING N N 12 
941 C9  N1   SING N N 13 
941 C9  C11  SING N N 14 
941 C9  C7   SING N N 15 
941 C9  H9   SING N N 16 
941 N1  C10  SING N N 17 
941 N1  HN1  SING N N 18 
941 C10 O4   DOUB N N 19 
941 C10 O9   SING N N 20 
941 C11 N2   SING N N 21 
941 C11 O8   DOUB N N 22 
941 N2  C12  SING N N 23 
941 N2  HN2  SING N N 24 
941 C12 C13  SING N N 25 
941 C12 H121 SING N N 26 
941 C12 H122 SING N N 27 
941 C13 C15  SING N N 28 
941 C13 H131 SING N N 29 
941 C13 H132 SING N N 30 
941 C14 C15  SING N N 31 
941 C14 O1   SING N N 32 
941 C14 H141 SING N N 33 
941 C14 H142 SING N N 34 
941 C15 H151 SING N N 35 
941 C15 H152 SING N N 36 
941 O1  C32  SING N N 37 
941 O9  C41  SING N N 38 
941 C8  C16  SING N N 39 
941 C8  C24  SING N N 40 
941 C8  O2   SING N N 41 
941 C8  H8   SING N N 42 
941 C7  H71  SING N N 43 
941 C7  H72  SING N N 44 
941 C16 O3   DOUB N N 45 
941 C16 O5   SING N N 46 
941 C24 O6   SING N N 47 
941 C24 O7   DOUB N N 48 
941 O6  HO6  SING N N 49 
941 C32 C33  DOUB Y N 50 
941 C32 C37  SING Y N 51 
941 C33 C34  SING Y N 52 
941 C33 H33  SING N N 53 
941 C34 C35  DOUB Y N 54 
941 C34 H34  SING N N 55 
941 C35 C36  SING Y N 56 
941 C35 H35  SING N N 57 
941 C36 C37  DOUB Y N 58 
941 C36 O13  SING N N 59 
941 C37 C38  SING N N 60 
941 C38 O11  DOUB N N 61 
941 C38 O12  SING N N 62 
941 O12 C39  SING N N 63 
941 C39 H391 SING N N 64 
941 C39 H392 SING N N 65 
941 C39 H393 SING N N 66 
941 O13 H13  SING N N 67 
941 O5  HO5  SING N N 68 
941 C41 C42  SING N N 69 
941 C41 C43  SING N N 70 
941 C41 C44  SING N N 71 
941 C42 H421 SING N N 72 
941 C42 H422 SING N N 73 
941 C42 H423 SING N N 74 
941 C43 H431 SING N N 75 
941 C43 H432 SING N N 76 
941 C43 H433 SING N N 77 
941 C44 H441 SING N N 78 
941 C44 H442 SING N N 79 
941 C44 H443 SING N N 80 
# 
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 
941 SMILES           ACDLabs              10.04 O=C(O)C(Oc1ccc(cc1)CC(NC(=O)OC(C)(C)C)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)C(=O)O 
941 InChI            InChI                1.02b 
InChI=1/C29H36N2O12/c1-29(2,3)43-28(39)31-19(16-17-10-12-18(13-11-17)42-23(25(34)35)26(36)37)24(33)30-14-5-6-15-41-21-9-7-8-20(32)22(21)27(38)40-4/h7-13,19,23,32H,5-6,14-16H2,1-4H3,(H,30,33)(H,31,39)(H,34,35)(H,36,37)/t19-/m0/s1/f/h30-31,34,36H 
941 InChIKey         InChI                1.02b GFLFMVSYYFLPFQ-VDZVIWCUDI 
941 SMILES_CANONICAL CACTVS               3.341 COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc2ccc(OC(C(O)=O)C(O)=O)cc2)NC(=O)OC(C)(C)C 
941 SMILES           CACTVS               3.341 COC(=O)c1c(O)cccc1OCCCCNC(=O)[CH](Cc2ccc(OC(C(O)=O)C(O)=O)cc2)NC(=O)OC(C)(C)C 
941 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(C)OC(=O)N[C@@H](Cc1ccc(cc1)OC(C(=O)O)C(=O)O)C(=O)NCCCCOc2cccc(c2C(=O)OC)O 
941 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)(C)OC(=O)NC(Cc1ccc(cc1)OC(C(=O)O)C(=O)O)C(=O)NCCCCOc2cccc(c2C(=O)OC)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 
941 "SYSTEMATIC NAME" ACDLabs              10.04 "{4-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-({4-[3-hydroxy-2-(methoxycarbonyl)phenoxy]butyl}amino)-3-oxopropyl]phenoxy}propanedioic acid"            
941 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[4-[(2S)-3-[4-(3-hydroxy-2-methoxycarbonyl-phenoxy)butylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-propyl]phenoxy]propanedioic acid" 
# 
