data_177
# 
_chem_comp.id                                    177 
_chem_comp.name                                  "1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H35 Cl N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-05-25 
_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                        479.012 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     177 
_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        1TA6 
_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 
177 CB0    CB0    C  0 1 N N N 18.354 -15.511 24.511 -5.783 0.170  -0.126 CB0    177 1  
177 CG1    CG1    C  0 1 N N N 19.695 -14.806 24.294 -7.245 -0.042 -0.524 CG1    177 2  
177 CG2    CG2    C  0 1 N N N 18.608 -16.781 25.324 -5.536 -0.442 1.254  CG2    177 3  
177 CD1    CD1    C  0 1 N N N 20.382 -14.475 25.597 -8.156 0.633  0.504  CD1    177 4  
177 CD2    CD2    C  0 1 N N N 19.239 -16.465 26.659 -6.446 0.234  2.282  CD2    177 5  
177 CE0    CE0    C  0 1 N N N 20.560 -15.725 26.448 -7.909 0.022  1.884  CE0    177 6  
177 C0     C0     C  0 1 N N N 17.119 -14.542 22.567 -3.432 -0.277 -0.775 C0     177 7  
177 O0     O0     O  0 1 N N N 16.061 -14.049 23.021 -2.877 0.753  -1.093 O0     177 8  
177 N0     N0     N  0 1 N N N 16.539 -16.774 23.316 -5.125 0.067  -2.483 N0     177 9  
177 CA0    CA0    C  0 1 N N R 17.679 -15.831 23.155 -4.872 -0.505 -1.154 CA0    177 10 
177 N      N      N  0 1 N N N 17.796 -13.986 21.540 -2.760 -1.219 -0.083 N      177 11 
177 CD     CD     C  0 1 N N N 18.995 -14.558 20.896 -3.299 -2.522 0.338  CD     177 12 
177 CA     CA     C  0 1 N N S 17.394 -12.749 20.862 -1.363 -1.116 0.377  CA     177 13 
177 CB     CB     C  0 1 N N N 18.204 -12.809 19.572 -0.887 -2.582 0.535  CB     177 14 
177 CG     CG     C  0 1 N N N 19.476 -13.404 20.029 -2.168 -3.269 1.076  CG     177 15 
177 C      C      C  0 1 N N N 15.898 -12.730 20.553 -0.524 -0.400 -0.649 C      177 16 
177 O      O      O  0 1 N N N 15.343 -13.748 20.118 -0.802 -0.486 -1.827 O      177 17 
177 "N'"   "N'"   N  0 1 N N N 15.245 -11.606 20.835 0.535  0.337  -0.259 "N'"   177 18 
177 "CA'"  "CA'"  C  0 1 N N N 13.817 -11.405 20.602 1.351  1.033  -1.257 "CA'"  177 19 
177 "CB'"  "CB'"  C  0 1 Y N N 13.003 -11.410 21.872 2.463  1.779  -0.565 "CB'"  177 20 
177 "CG'"  "CG'"  C  0 1 Y N N 12.166 -12.488 22.152 3.598  1.101  -0.148 "CG'"  177 21 
177 "CD'"  "CD'"  C  0 1 Y N N 11.289 -12.426 23.258 4.621  1.789  0.488  "CD'"  177 22 
177 "CE'"  "CE'"  C  0 1 Y N N 11.265 -11.316 24.076 4.505  3.148  0.709  "CE'"  177 23 
177 CDB    CD*    C  0 1 Y N N 12.101 -10.215 23.820 3.368  3.822  0.297  CDB    177 24 
177 CGB    CG*    C  0 1 Y N N 12.963 -10.277 22.708 2.347  3.137  -0.337 CGB    177 25 
177 CL     CL     CL 0 0 N N N 12.061 -8.812  24.799 3.224  5.529  0.577  CL     177 26 
177 OL     OL     O  0 1 N N N 12.402 -13.662 21.467 3.711  -0.236 -0.367 OL     177 27 
177 CF     CF     C  0 1 N N N 12.934 -14.707 22.293 4.977  -0.636 0.163  CF     177 28 
177 CH     CH     C  0 1 N N N 12.702 -16.066 21.672 5.165  -2.116 -0.049 CH     177 29 
177 OH     OH     O  0 1 N N N 12.695 -17.082 22.368 4.301  -2.765 -0.600 OH     177 30 
177 N2     N2     N  0 1 N N N 12.530 -16.090 20.355 6.294  -2.719 0.374  N2     177 31 
177 CM     CM     C  0 1 N N N 12.259 -17.304 19.583 6.477  -4.158 0.168  CM     177 32 
177 CN     CN     C  0 1 N N N 10.860 -17.844 19.886 7.832  -4.586 0.736  CN     177 33 
177 HB0    HB0    H  0 1 N N N 17.655 -14.847 25.071 -5.566 1.238  -0.095 HB0    177 34 
177 HG11   1HG1   H  0 0 N N N 19.575 -13.897 23.659 -7.421 0.394  -1.507 HG11   177 35 
177 HG12   2HG1   H  0 0 N N N 20.361 -15.402 23.627 -7.462 -1.110 -0.555 HG12   177 36 
177 HG21   1HG2   H  0 0 N N N 19.216 -17.519 24.750 -5.753 -1.509 1.223  HG21   177 37 
177 HG22   2HG2   H  0 0 N N N 17.676 -17.382 25.445 -4.494 -0.291 1.537  HG22   177 38 
177 HD11   1HD1   H  0 0 N N N 19.846 -13.670 26.153 -7.939 1.701  0.535  HD11   177 39 
177 HD12   2HD1   H  0 0 N N N 21.351 -13.948 25.430 -9.198 0.482  0.221  HD12   177 40 
177 HD21   1HD2   H  0 0 N N N 19.366 -17.377 27.288 -6.230 1.301  2.313  HD21   177 41 
177 HD22   2HD2   H  0 0 N N N 18.546 -15.902 27.327 -6.270 -0.202 3.265  HD22   177 42 
177 HE01   1HE0   H  0 0 N N N 21.051 -15.486 27.421 -8.557 0.503  2.616  HE01   177 43 
177 HE02   2HE0   H  0 0 N N N 21.338 -16.399 26.020 -8.126 -1.046 1.853  HE02   177 44 
177 H01    1H0    H  0 1 N N N 15.862 -16.426 23.995 -6.117 -0.016 -2.650 H01    177 45 
177 H02    2H0    H  0 1 N N N 16.094 -16.985 22.423 -4.923 1.053  -2.418 H02    177 46 
177 HA0    HA0    H  0 1 N N N 18.449 -16.294 22.495 -5.078 -1.576 -1.174 HA0    177 47 
177 HD1    1HD    H  0 1 N N N 18.825 -15.516 20.352 -3.613 -3.094 -0.535 HD1    177 48 
177 HD2    2HD    H  0 1 N N N 19.757 -14.968 21.599 -4.144 -2.373 1.010  HD2    177 49 
177 HA     HA     H  0 1 N N N 17.576 -11.837 21.477 -1.316 -0.597 1.334  HA     177 50 
177 HB1    1HB    H  0 1 N N N 18.305 -11.838 19.034 -0.593 -3.003 -0.426 HB1    177 51 
177 HB2    2HB    H  0 1 N N N 17.709 -13.346 18.730 -0.072 -2.652 1.256  HB2    177 52 
177 HG1    1HG    H  0 1 N N N 20.183 -13.688 19.215 -2.175 -4.329 0.820  HG1    177 53 
177 HG2    2HG    H  0 1 N N N 20.174 -12.695 20.532 -2.254 -3.132 2.154  HG2    177 54 
177 "H'"   "H'"   H  0 1 N N N 15.848 -10.888 21.236 0.757  0.406  0.683  "H'"   177 55 
177 "HA'1" "1HA'" H  0 0 N N N 13.424 -12.154 19.875 0.728  1.739  -1.807 "HA'1" 177 56 
177 "HA'2" "2HA'" H  0 0 N N N 13.637 -10.472 20.019 1.776  0.307  -1.949 "HA'2" 177 57 
177 "HD'"  "HD'"  H  0 1 N N N 10.608 -13.263 23.488 5.508  1.264  0.810  "HD'"  177 58 
177 "HE'"  "HE'"  H  0 1 N N N 10.576 -11.309 24.937 5.301  3.684  1.204  "HE'"  177 59 
177 "HG'"  HG*    H  0 1 N N N 13.621 -9.420  22.487 1.461  3.665  -0.658 "HG'"  177 60 
177 HF1    1HF    H  0 1 N N N 12.529 -14.656 23.331 5.010  -0.414 1.230  HF1    177 61 
177 HF2    2HF    H  0 1 N N N 14.012 -14.540 22.522 5.772  -0.092 -0.346 HF2    177 62 
177 HN2    HN2    H  0 1 N N N 12.607 -15.165 19.932 6.985  -2.200 0.815  HN2    177 63 
177 HM1    1HM    H  0 1 N N N 13.044 -18.079 19.746 6.444  -4.379 -0.899 HM1    177 64 
177 HM2    2HM    H  0 1 N N N 12.409 -17.139 18.491 5.682  -4.702 0.677  HM2    177 65 
177 HN1    1HN    H  0 1 N N N 10.075 -17.069 19.723 7.865  -4.364 1.802  HN1    177 66 
177 HN2A   2HN    H  0 0 N N N 10.654 -18.769 19.298 7.968  -5.656 0.582  HN2A   177 67 
177 HN3    3HN    H  0 1 N N N 10.710 -18.009 20.979 8.628  -4.042 0.227  HN3    177 68 
# 
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 
177 CB0   CG1    SING N N 1  
177 CB0   CG2    SING N N 2  
177 CB0   CA0    SING N N 3  
177 CB0   HB0    SING N N 4  
177 CG1   CD1    SING N N 5  
177 CG1   HG11   SING N N 6  
177 CG1   HG12   SING N N 7  
177 CG2   CD2    SING N N 8  
177 CG2   HG21   SING N N 9  
177 CG2   HG22   SING N N 10 
177 CD1   CE0    SING N N 11 
177 CD1   HD11   SING N N 12 
177 CD1   HD12   SING N N 13 
177 CD2   CE0    SING N N 14 
177 CD2   HD21   SING N N 15 
177 CD2   HD22   SING N N 16 
177 CE0   HE01   SING N N 17 
177 CE0   HE02   SING N N 18 
177 C0    O0     DOUB N N 19 
177 C0    CA0    SING N N 20 
177 C0    N      SING N N 21 
177 N0    CA0    SING N N 22 
177 N0    H01    SING N N 23 
177 N0    H02    SING N N 24 
177 CA0   HA0    SING N N 25 
177 N     CD     SING N N 26 
177 N     CA     SING N N 27 
177 CD    CG     SING N N 28 
177 CD    HD1    SING N N 29 
177 CD    HD2    SING N N 30 
177 CA    CB     SING N N 31 
177 CA    C      SING N N 32 
177 CA    HA     SING N N 33 
177 CB    CG     SING N N 34 
177 CB    HB1    SING N N 35 
177 CB    HB2    SING N N 36 
177 CG    HG1    SING N N 37 
177 CG    HG2    SING N N 38 
177 C     O      DOUB N N 39 
177 C     "N'"   SING N N 40 
177 "N'"  "CA'"  SING N N 41 
177 "N'"  "H'"   SING N N 42 
177 "CA'" "CB'"  SING N N 43 
177 "CA'" "HA'1" SING N N 44 
177 "CA'" "HA'2" SING N N 45 
177 "CB'" "CG'"  DOUB Y N 46 
177 "CB'" CGB    SING Y N 47 
177 "CG'" "CD'"  SING Y N 48 
177 "CG'" OL     SING N N 49 
177 "CD'" "CE'"  DOUB Y N 50 
177 "CD'" "HD'"  SING N N 51 
177 "CE'" CDB    SING Y N 52 
177 "CE'" "HE'"  SING N N 53 
177 CDB   CGB    DOUB Y N 54 
177 CDB   CL     SING N N 55 
177 CGB   "HG'"  SING N N 56 
177 OL    CF     SING N N 57 
177 CF    CH     SING N N 58 
177 CF    HF1    SING N N 59 
177 CF    HF2    SING N N 60 
177 CH    OH     DOUB N N 61 
177 CH    N2     SING N N 62 
177 N2    CM     SING N N 63 
177 N2    HN2    SING N N 64 
177 CM    CN     SING N N 65 
177 CM    HM1    SING N N 66 
177 CM    HM2    SING N N 67 
177 CN    HN1    SING N N 68 
177 CN    HN2A   SING N N 69 
177 CN    HN3    SING N N 70 
# 
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 
177 SMILES           ACDLabs              10.04 O=C(NCc1cc(Cl)ccc1OCC(=O)NCC)C3N(C(=O)C(N)C2CCCCC2)CCC3 
177 InChI            InChI                1.02b 
InChI=1/C24H35ClN4O4/c1-2-27-21(30)15-33-20-11-10-18(25)13-17(20)14-28-23(31)19-9-6-12-29(19)24(32)22(26)16-7-4-3-5-8-16/h10-11,13,16,19,22H,2-9,12,14-15,26H2,1H3,(H,27,30)(H,28,31)/t19-,22+/m0/s1/f/h27-28H 
177 InChIKey         InChI                1.02b BMHVHOJXEQTIEA-BZAJDKOJDE 
177 SMILES_CANONICAL CACTVS               3.341 CCNC(=O)COc1ccc(Cl)cc1CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C3CCCCC3 
177 SMILES           CACTVS               3.341 CCNC(=O)COc1ccc(Cl)cc1CNC(=O)[CH]2CCCN2C(=O)[CH](N)C3CCCCC3 
177 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCNC(=O)COc1ccc(cc1CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C3CCCCC3)N)Cl 
177 SMILES           "OpenEye OEToolkits" 1.5.0 CCNC(=O)COc1ccc(cc1CNC(=O)C2CCCN2C(=O)C(C3CCCCC3)N)Cl 
# 
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 
177 "SYSTEMATIC NAME" ACDLabs              10.04 1-[(2R)-2-amino-2-cyclohexylacetyl]-N-{5-chloro-2-[2-(ethylamino)-2-oxoethoxy]benzyl}-L-prolinamide                           
177 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-1-[(2R)-2-amino-2-cyclohexyl-ethanoyl]-N-[[5-chloro-2-(2-ethylamino-2-oxo-ethoxy)phenyl]methyl]pyrrolidine-2-carboxamide 
# 
