data_0PC # _chem_comp.id 0PC _chem_comp.name "Nalpha-[(benzyloxy)carbonyl]-N-[(1S)-3-chloro-1-methyl-2-oxopropyl]-L-phenylalaninamide" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H23 Cl N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ZPACK _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-09-14 _chem_comp.pdbx_modified_date 2021-03-01 _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 402.871 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0PC _chem_comp.pdbx_model_coordinates_details "not provided" _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 6PAD _chem_comp.pdbx_subcomponent_list "PHQ PHE ALA 0QE" _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 0PC C1 C1 C 0 1 N N N 8.131 28.659 16.404 1.801 0.095 -0.423 C1 PHQ 1 0PC O1 O1 O 0 1 N N N 8.036 29.494 15.440 1.795 -0.831 -1.209 O1 PHQ 2 0PC O2 O2 O 0 1 N N N 7.117 27.730 16.679 2.964 0.678 -0.077 O2 PHQ 3 0PC C2 C2 C 0 1 N N N 5.931 28.502 16.777 4.172 0.148 -0.683 C2 PHQ 4 0PC C3 C3 C 0 1 Y N N 4.864 28.100 15.643 5.366 0.919 -0.182 C3 PHQ 5 0PC C4 C4 C 0 1 Y N N 3.520 28.425 15.800 6.030 0.502 0.956 C4 PHQ 6 0PC C5 C5 C 0 1 Y N N 2.605 28.023 14.815 7.125 1.209 1.417 C5 PHQ 7 0PC C6 C6 C 0 1 Y N N 3.084 27.395 13.672 7.556 2.334 0.739 C6 PHQ 8 0PC C7 C7 C 0 1 Y N N 4.377 27.071 13.515 6.891 2.752 -0.399 C7 PHQ 9 0PC C8 C8 C 0 1 Y N N 5.292 27.423 14.501 5.799 2.042 -0.862 C8 PHQ 10 0PC N N N 0 1 N N N 9.189 28.754 17.143 0.641 0.542 0.100 N PHE 11 0PC CA CA C 0 1 N N S 10.400 29.432 17.020 -0.625 -0.089 -0.281 CA PHE 12 0PC C C C 0 1 N N N 11.327 28.503 16.277 -1.751 0.896 -0.097 C PHE 13 0PC O O O 0 1 N N N 11.516 27.461 16.943 -1.519 2.014 0.312 O PHE 14 0PC CB CB C 0 1 N N N 10.970 29.897 18.457 -0.870 -1.314 0.602 CB PHE 15 0PC CG CG C 0 1 Y N N 10.398 31.265 18.939 0.190 -2.351 0.327 CG PHE 16 0PC CD1 CD1 C 0 1 Y N N 10.761 32.398 18.266 1.364 -2.348 1.057 CD1 PHE 17 0PC CD2 CD2 C 0 1 Y N N 9.457 31.298 19.947 -0.016 -3.307 -0.649 CD2 PHE 18 0PC CE1 CE1 C 0 1 Y N N 10.286 33.664 18.699 2.336 -3.298 0.805 CE1 PHE 19 0PC CE2 CE2 C 0 1 Y N N 8.931 32.515 20.381 0.956 -4.257 -0.901 CE2 PHE 20 0PC CZ CZ C 0 1 Y N N 9.295 33.697 19.708 2.133 -4.252 -0.175 CZ PHE 21 0PC N1 N1 N 0 1 N N N 11.769 28.674 15.020 -3.017 0.534 -0.387 N ALA 22 0PC CA1 CA1 C 0 1 N N S 12.547 27.700 14.379 -4.111 1.490 -0.208 CA ALA 23 0PC C9 C9 C 0 1 N N N 14.053 27.880 14.662 -5.402 0.743 0.007 C ALA 24 0PC O3 O3 O 0 1 N N N 14.734 26.913 14.372 -5.468 -0.435 -0.253 O ALA 25 0PC CB1 CB1 C 0 1 N N N 12.437 27.926 12.876 -4.232 2.366 -1.457 CB ALA 26 0PC CM CM C 0 1 N N N 14.781 29.082 15.485 -6.610 1.464 0.547 C1 0QE 27 0PC CL1 CL1 CL 0 0 N Y N 16.337 29.455 14.729 -7.986 0.308 0.691 CL1 0QE 28 0PC H21 H21 H 0 1 N N N 5.478 28.330 17.765 4.281 -0.903 -0.418 H21 PHQ 29 0PC H22 H22 H 0 1 N N N 6.190 29.564 16.657 4.107 0.244 -1.767 H22 PHQ 30 0PC H41 H41 H 0 1 N N N 3.187 28.978 16.666 5.694 -0.378 1.486 H41 PHQ 31 0PC H51 H51 H 0 1 N N N 1.547 28.199 14.943 7.644 0.883 2.306 H51 PHQ 32 0PC H61 H61 H 0 1 N N N 2.389 27.159 12.880 8.410 2.888 1.099 H61 PHQ 33 0PC H71 H71 H 0 1 N N N 4.703 26.542 12.632 7.227 3.631 -0.928 H71 PHQ 34 0PC H81 H81 H 0 1 N N N 6.336 27.172 14.382 5.283 2.366 -1.753 H81 PHQ 35 0PC H H H 0 1 N N N 9.123 28.224 17.989 0.646 1.281 0.728 H PHE 36 0PC HA HA H 0 1 N N N 10.286 30.372 16.460 -0.578 -0.396 -1.325 HA PHE 37 0PC HB2 HB2 H 0 1 N N N 10.697 29.131 19.198 -0.828 -1.021 1.651 HB2 PHE 38 0PC HB3 HB3 H 0 1 N N N 12.063 29.991 18.378 -1.852 -1.731 0.380 HB3 PHE 39 0PC HD1 HD1 H 0 1 N N N 11.409 32.330 17.405 1.522 -1.603 1.822 HD1 PHE 40 0PC HD2 HD2 H 0 1 N N N 9.126 30.377 20.403 -0.935 -3.312 -1.216 HD2 PHE 41 0PC HE1 HE1 H 0 1 N N N 10.671 34.577 18.270 3.253 -3.296 1.374 HE1 PHE 42 0PC HE2 HE2 H 0 1 N N N 8.254 32.550 21.222 0.796 -5.005 -1.664 HE2 PHE 43 0PC HZ HZ H 0 1 N N N 8.816 34.631 19.963 2.892 -4.994 -0.372 HZ PHE 44 0PC H1 H1 H 0 1 N N N 11.538 29.515 14.531 -3.203 -0.361 -0.714 H ALA 45 0PC HA1 HA1 H 0 1 N N N 12.191 26.721 14.732 -3.907 2.119 0.658 HA ALA 46 0PC HB1 HB1 H 0 1 N N N 13.040 27.173 12.346 -5.047 3.078 -1.324 HB1 ALA 47 0PC HB21 HB21 H 0 0 N N N 11.385 27.836 12.568 -3.299 2.907 -1.612 HB2 ALA 48 0PC HB31 HB31 H 0 0 N N N 12.807 28.932 12.629 -4.437 1.738 -2.323 HB3 ALA 49 0PC HM1 HM1 H 0 1 N N N 14.142 29.977 15.469 -6.378 1.877 1.529 HA 0QE 50 0PC HM2 HM2 H 0 1 N N N 14.945 28.767 16.526 -6.884 2.272 -0.131 H 0QE 51 # # 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 0PC C1 O1 DOUB N N 1 0PC C1 O2 SING N N 2 0PC C1 N SING N N 3 0PC O2 C2 SING N N 4 0PC C2 C3 SING N N 5 0PC C2 H21 SING N N 6 0PC C2 H22 SING N N 7 0PC C3 C4 DOUB Y N 8 0PC C3 C8 SING Y N 9 0PC C4 C5 SING Y N 10 0PC C4 H41 SING N N 11 0PC C5 C6 DOUB Y N 12 0PC C5 H51 SING N N 13 0PC C6 C7 SING Y N 14 0PC C6 H61 SING N N 15 0PC C7 C8 DOUB Y N 16 0PC C7 H71 SING N N 17 0PC C8 H81 SING N N 18 0PC N CA SING N N 19 0PC N H SING N N 20 0PC CA C SING N N 21 0PC CA CB SING N N 22 0PC CA HA SING N N 23 0PC C O DOUB N N 24 0PC C N1 SING N N 25 0PC CB CG SING N N 26 0PC CB HB2 SING N N 27 0PC CB HB3 SING N N 28 0PC CG CD1 DOUB Y N 29 0PC CG CD2 SING Y N 30 0PC CD1 CE1 SING Y N 31 0PC CD1 HD1 SING N N 32 0PC CD2 CE2 DOUB Y N 33 0PC CD2 HD2 SING N N 34 0PC CE1 CZ DOUB Y N 35 0PC CE1 HE1 SING N N 36 0PC CE2 CZ SING Y N 37 0PC CE2 HE2 SING N N 38 0PC CZ HZ SING N N 39 0PC N1 CA1 SING N N 40 0PC N1 H1 SING N N 41 0PC CA1 C9 SING N N 42 0PC CA1 CB1 SING N N 43 0PC CA1 HA1 SING N N 44 0PC C9 O3 DOUB N N 45 0PC C9 CM SING N N 46 0PC CB1 HB1 SING N N 47 0PC CB1 HB21 SING N N 48 0PC CB1 HB31 SING N N 49 0PC CM HM1 SING N N 50 0PC CM CL1 SING N N 51 0PC CM HM2 SING N N 52 # # 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 0PC SMILES ACDLabs 12.01 "ClCC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)Cc2ccccc2)C" 0PC SMILES_CANONICAL CACTVS 3.370 "C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2)C(=O)CCl" 0PC SMILES CACTVS 3.370 "C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)OCc2ccccc2)C(=O)CCl" 0PC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@@H](C(=O)CCl)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2" 0PC SMILES "OpenEye OEToolkits" 1.7.0 "CC(C(=O)CCl)NC(=O)C(Cc1ccccc1)NC(=O)OCc2ccccc2" 0PC InChI InChI 1.03 "InChI=1S/C21H23ClN2O4/c1-15(19(25)13-22)23-20(26)18(12-16-8-4-2-5-9-16)24-21(27)28-14-17-10-6-3-7-11-17/h2-11,15,18H,12-14H2,1H3,(H,23,26)(H,24,27)/t15-,18-/m0/s1" 0PC InChIKey InChI 1.03 YAWCSFNDFRSZKD-YJBOKZPZSA-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 0PC "SYSTEMATIC NAME" ACDLabs 12.01 "Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-4-chloro-3-oxobutan-2-yl]-L-phenylalaninamide" 0PC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "phenylmethyl N-[(2S)-1-[[(2S)-4-chloro-3-oxo-butan-2-yl]amino]-1-oxo-3-phenyl-propan-2-yl]carbamate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0PC "Create component" 2008-09-14 RCSB 0PC "Modify descriptor" 2011-06-04 RCSB 0PC "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 0PC _pdbx_chem_comp_synonyms.name ZPACK _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##