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 peptide-like _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 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 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 Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1TA6 _chem_comp.pdbx_subcomponent_list "PG9 PRO 01X NEH" _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 N0 N0 N 0 1 N N N 16.539 -16.774 23.316 -5.240 0.620 -2.222 N PG9 1 177 CA0 CA0 C 0 1 N N R 17.679 -15.831 23.155 -4.755 -0.235 -1.130 CA PG9 2 177 CB0 CB0 C 0 1 N N N 18.354 -15.511 24.511 -5.807 -0.292 -0.022 CB PG9 3 177 CG1 CG1 C 0 1 N N N 19.695 -14.806 24.294 -7.066 -0.984 -0.549 CG1 PG9 4 177 CD1 CD1 C 0 1 N N N 20.382 -14.475 25.597 -8.119 -1.041 0.560 CD1 PG9 5 177 CE0 CE0 C 0 1 N N N 20.560 -15.725 26.448 -8.467 0.380 1.006 CE PG9 6 177 CD2 CD2 C 0 1 N N N 19.239 -16.465 26.659 -7.208 1.072 1.534 CD2 PG9 7 177 CG2 CG2 C 0 1 N N N 18.608 -16.781 25.324 -6.156 1.129 0.425 CG2 PG9 8 177 C0 C0 C 0 1 N N N 17.119 -14.542 22.567 -3.474 0.335 -0.578 C PG9 9 177 O0 O0 O 0 1 N N N 16.061 -14.049 23.021 -3.195 1.499 -0.769 O PG9 10 177 N N N 0 1 N N N 17.796 -13.986 21.540 -2.637 -0.451 0.130 N PRO 11 177 CA CA C 0 1 N N S 17.394 -12.749 20.862 -1.358 -0.028 0.718 CA PRO 12 177 C C C 0 1 N N N 15.898 -12.730 20.553 -0.417 0.422 -0.369 C PRO 13 177 O O O 0 1 N N N 15.343 -13.748 20.118 -0.773 0.395 -1.528 O PRO 14 177 CB CB C 0 1 N N N 18.204 -12.809 19.572 -0.766 -1.250 1.453 CB PRO 15 177 CG CG C 0 1 N N N 19.476 -13.404 20.029 -2.013 -2.138 1.713 CG PRO 16 177 CD CD C 0 1 N N N 18.995 -14.558 20.896 -2.850 -1.877 0.436 CD PRO 17 177 "N'" "N'" N 0 1 N N N 15.245 -11.606 20.835 0.820 0.854 -0.054 "N'" 01X 18 177 "CA'" "CA'" C 0 1 N N N 13.817 -11.405 20.602 1.735 1.291 -1.111 "CA'" 01X 19 177 "CB'" "CB'" C 0 1 Y N N 13.003 -11.410 21.872 3.043 1.722 -0.498 "CB'" 01X 20 177 "CG'" "CG'" C 0 1 Y N N 12.166 -12.488 22.152 3.982 0.771 -0.127 "CG'" 01X 21 177 "CD'" "CD'" C 0 1 Y N N 11.289 -12.426 23.258 5.185 1.170 0.437 "CD'" 01X 22 177 "CE'" "CE'" C 0 1 Y N N 11.265 -11.316 24.076 5.445 2.513 0.628 "CE'" 01X 23 177 CDB "CD'A" C 0 1 Y N N 12.101 -10.215 23.820 4.507 3.460 0.257 CDB 01X 24 177 CGB "CG'A" C 0 1 Y N N 12.963 -10.277 22.708 3.309 3.064 -0.310 CGB 01X 25 177 CL CL CL 0 0 N N N 12.061 -8.812 24.799 4.836 5.147 0.500 CL 01X 26 177 OL OL O 0 1 N N N 12.402 -13.662 21.467 3.723 -0.550 -0.315 OL 01X 27 177 CF CF C 0 1 N N N 12.934 -14.707 22.293 4.736 -1.474 0.090 CF 01X 28 177 CH CH C 0 1 N N N 12.702 -16.066 21.672 4.276 -2.880 -0.193 CH 01X 29 177 OH OH O 0 1 N N N 12.695 -17.082 22.368 3.188 -3.073 -0.694 OH 01X 30 177 N2 N2 N 0 1 N N N 12.530 -16.090 20.355 5.073 -3.924 0.109 N NEH 31 177 CM CM C 0 1 N N N 12.259 -17.304 19.583 4.626 -5.292 -0.167 CA NEH 32 177 CN CN C 0 1 N N N 10.860 -17.844 19.886 5.710 -6.280 0.267 CB NEH 33 177 H01 H01 H 0 1 N N N 16.129 -16.957 22.423 -6.062 0.225 -2.652 H PG9 34 177 H02 H02 H 0 1 N N N 16.869 -17.630 23.713 -5.417 1.558 -1.896 H2 PG9 35 177 HA0 HA0 H 0 1 N N N 18.439 -16.288 22.504 -4.571 -1.240 -1.510 HA PG9 36 177 HG11 HG11 H 0 0 N N N 20.350 -15.470 23.711 -7.461 -0.424 -1.396 HG1 PG9 37 177 HD11 HD11 H 0 0 N N N 21.371 -14.044 25.382 -9.016 -1.534 0.184 HD1 PG9 38 177 HE01 HE01 H 0 0 N N N 21.264 -16.400 25.939 -8.862 0.941 0.159 HE PG9 39 177 HD21 HD21 H 0 0 N N N 18.556 -15.831 27.244 -6.814 0.511 2.381 HD2 PG9 40 177 HG21 HG21 H 0 0 N N N 17.648 -17.290 25.497 -5.259 1.622 0.800 HG2 PG9 41 177 HB0 HB0 H 0 1 N N N 17.665 -14.856 25.064 -5.413 -0.853 0.826 HB0 PG9 42 177 HG12 HG12 H 0 0 N N N 19.514 -13.870 23.745 -6.818 -1.997 -0.867 HG12 PG9 43 177 HG22 HG22 H 0 0 N N N 19.286 -17.436 24.757 -6.551 1.690 -0.422 HG22 PG9 44 177 HD12 HD12 H 0 0 N N N 19.769 -13.748 26.151 -7.724 -1.602 1.407 HD12 PG9 45 177 HD22 HD22 H 0 0 N N N 19.429 -17.402 27.203 -7.457 2.084 1.852 HD22 PG9 46 177 HE02 HE02 H 0 0 N N N 20.958 -15.429 27.430 -9.217 0.339 1.796 HE02 PG9 47 177 HA HA H 0 1 N N N 17.574 -11.849 21.468 -1.526 0.784 1.426 HA PRO 48 177 HB1 HB1 H 0 1 N N N 17.713 -13.427 18.806 -0.049 -1.771 0.818 HB2 PRO 49 177 HB2 HB2 H 0 1 N N N 18.351 -11.812 19.132 -0.302 -0.947 2.392 HB3 PRO 50 177 HG1 HG1 H 0 1 N N N 20.085 -12.687 20.598 -2.548 -1.812 2.605 HG2 PRO 51 177 HG2 HG2 H 0 1 N N N 20.095 -13.750 19.188 -1.734 -3.189 1.789 HG3 PRO 52 177 HD1 HD1 H 0 1 N N N 19.752 -14.862 21.633 -3.906 -2.070 0.628 HD2 PRO 53 177 HD2 HD2 H 0 1 N N N 18.755 -15.450 20.298 -2.494 -2.499 -0.385 HD3 PRO 54 177 "H'" "H'" H 0 1 N N N 15.765 -10.850 21.232 1.105 0.875 0.873 "H'" 01X 55 177 "HA'1" "HA'1" H 0 0 N N N 13.682 -10.431 20.110 1.912 0.467 -1.803 "HA'1" 01X 56 177 "HA'2" "HA'2" H 0 0 N N N 13.455 -12.219 19.957 1.293 2.129 -1.651 "HA'2" 01X 57 177 "HD'" "HD'" H 0 1 N N N 10.630 -13.257 23.465 5.917 0.431 0.727 "HD'" 01X 58 177 "HE'" "HE'" H 0 1 N N N 10.596 -11.292 24.923 6.382 2.824 1.067 "HE'" 01X 59 177 "HG'" "HG'" H 0 1 N N N 13.607 -9.438 22.492 2.580 3.805 -0.603 "HG'" 01X 60 177 HF1 HF1 H 0 1 N N N 14.016 -14.550 22.413 5.653 -1.273 -0.463 HF1 01X 61 177 HF2 HF2 H 0 1 N N N 12.437 -14.674 23.274 4.924 -1.361 1.158 HF2 01X 62 177 HN2 HN2 H 0 1 N N N 12.589 -15.224 19.859 5.943 -3.770 0.509 H NEH 63 177 HM1 HM1 H 0 1 N N N 12.327 -17.069 18.511 3.709 -5.492 0.386 HA2 NEH 64 177 HM2 HM2 H 0 1 N N N 13.003 -18.070 19.847 4.438 -5.404 -1.235 HA3 NEH 65 177 HN1 HN1 H 0 1 N N N 10.682 -18.754 19.295 5.377 -7.297 0.062 HB1 NEH 66 177 HN2A HN2A H 0 0 N N N 10.783 -18.082 20.957 6.628 -6.079 -0.286 HB2 NEH 67 177 HN3 HN3 H 0 1 N N N 10.109 -17.084 19.624 5.898 -6.168 1.335 HB3 NEH 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 12.01 "O=C(NCc1cc(Cl)ccc1OCC(=O)NCC)C3N(C(=O)C(N)C2CCCCC2)CCC3" 177 SMILES_CANONICAL CACTVS 3.370 "CCNC(=O)COc1ccc(Cl)cc1CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C3CCCCC3" 177 SMILES CACTVS 3.370 "CCNC(=O)COc1ccc(Cl)cc1CNC(=O)[CH]2CCCN2C(=O)[CH](N)C3CCCCC3" 177 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCNC(=O)COc1ccc(cc1CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C3CCCCC3)N)Cl" 177 SMILES "OpenEye OEToolkits" 1.7.0 "CCNC(=O)COc1ccc(cc1CNC(=O)C2CCCN2C(=O)C(C3CCCCC3)N)Cl" 177 InChI InChI 1.03 "InChI=1S/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" 177 InChIKey InChI 1.03 BMHVHOJXEQTIEA-SIKLNZKXSA-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 177 "SYSTEMATIC NAME" ACDLabs 12.01 "1-[(2R)-2-amino-2-cyclohexylacetyl]-N-{5-chloro-2-[2-(ethylamino)-2-oxoethoxy]benzyl}-L-prolinamide" 177 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-1-[(2R)-2-azanyl-2-cyclohexyl-ethanoyl]-N-[[5-chloro-2-[2-(ethylamino)-2-oxo-ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 177 "Create component" 2004-05-25 RCSB 177 "Modify subcomponent list" 2011-02-24 RCSB 177 "Modify descriptor" 2011-06-04 RCSB #