data_PPX # _chem_comp.id PPX _chem_comp.name "[PHENYLALANINYL-PROLINYL]-[2-(PYRIDIN-4-YLAMINO)-ETHYL]-AMINE" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H27 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 381.471 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PPX _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1QBV _chem_comp.pdbx_subcomponent_list "DPN PRO 01R" _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 PPX N1 N1 N 0 1 N N N 16.575 -16.957 23.518 3.817 2.132 0.034 N DPN 1 PPX C2 C2 C 0 1 N N R 17.851 -16.186 23.667 3.608 0.678 0.035 CA DPN 2 PPX C10 C10 C 0 1 N N N 17.604 -14.837 22.963 2.217 0.370 -0.455 C DPN 3 PPX O11 O11 O 0 1 N N N 16.570 -14.215 23.190 1.606 1.193 -1.104 O DPN 4 PPX C3 C3 C 0 1 N N N 18.137 -15.971 25.161 4.632 0.015 -0.888 CB DPN 5 PPX C4 C4 C 0 1 Y N N ? ? ? 6.017 0.219 -0.330 CG DPN 6 PPX C5 C5 C 0 1 Y N N 19.934 -14.391 25.984 6.553 -0.706 0.547 CD1 DPN 7 PPX C6 C6 C 0 1 Y N N 20.586 -16.450 24.993 6.754 1.328 -0.700 CD2 DPN 8 PPX C7 C7 C 0 1 Y N N 21.260 -13.989 26.022 7.823 -0.519 1.058 CE1 DPN 9 PPX C8 C8 C 0 1 Y N N 21.924 -16.056 25.027 8.025 1.516 -0.188 CE2 DPN 10 PPX C9 C9 C 0 1 Y N N 22.251 -14.802 25.541 8.558 0.594 0.693 CZ DPN 11 PPX N12 N12 N 0 1 N N N 18.520 -14.427 22.064 1.651 -0.821 -0.173 N PRO 12 PPX C14 C14 C 0 1 N N S 18.379 -13.143 21.349 0.305 -1.248 -0.581 CA PRO 13 PPX C17 C17 C 0 1 N N N 17.060 -13.064 20.596 -0.729 -0.332 0.021 C PRO 14 PPX O18 O18 O 0 1 N N N 16.720 -13.966 19.834 -0.383 0.592 0.726 O PRO 15 PPX C15 C15 C 0 1 N N N 19.582 -13.155 20.372 0.101 -2.685 -0.057 CB PRO 16 PPX C16 C16 C 0 1 N N N 20.510 -14.234 20.912 1.556 -3.195 0.133 CG PRO 17 PPX C13 C13 C 0 1 N N N 19.598 -15.261 21.476 2.276 -1.907 0.603 CD PRO 18 PPX N19 N19 N 0 1 N N N 16.302 -11.996 20.811 -2.038 -0.539 -0.223 N19 01R 19 PPX C20 C20 C 0 1 N N N 14.996 -11.785 20.177 -3.043 0.351 0.363 C20 01R 20 PPX C30 C30 C 0 1 N N N 14.053 -11.040 21.076 -4.439 -0.101 -0.069 C30 01R 21 PPX N27 N27 N 0 1 N N N 13.172 -11.983 21.665 -5.444 0.789 0.517 N27 01R 22 PPX C21 C21 C 0 1 Y N N 12.372 -11.656 22.674 -6.796 0.575 0.265 C21 01R 23 PPX C22 C22 C 0 1 Y N N 11.452 -12.613 23.063 -7.768 1.412 0.813 C22 01R 24 PPX C23 C23 C 0 1 Y N N 10.603 -12.362 24.144 -9.096 1.165 0.539 C23 01R 25 PPX N24 N24 N 0 1 Y N N 10.682 -11.213 24.814 -9.452 0.153 -0.231 N24 01R 26 PPX C25 C25 C 0 1 Y N N 11.567 -10.259 24.456 -8.563 -0.661 -0.768 C25 01R 27 PPX C26 C26 C 0 1 Y N N 12.438 -10.457 23.384 -7.214 -0.479 -0.548 C26 01R 28 PPX HN11 HN11 H 0 0 N N N 16.383 -17.100 22.547 3.709 2.512 -0.894 H DPN 29 PPX HN12 HN12 H 0 0 N N N 16.665 -17.842 23.974 3.195 2.587 0.686 H2 DPN 30 PPX H2 H2 H 0 1 N N N 18.715 -16.710 23.231 3.730 0.294 1.048 HA DPN 31 PPX H31 H31 H 0 1 N N N 17.484 -15.183 25.565 4.422 -1.053 -0.957 HB2 DPN 32 PPX H32 H32 H 0 1 N N N 17.955 -16.900 25.722 4.570 0.462 -1.880 HB3 DPN 33 PPX H5 H5 H 0 1 N N N 18.860 -14.456 26.082 5.978 -1.575 0.832 HD1 DPN 34 PPX H6 H6 H 0 1 N N N 19.660 -16.990 24.862 6.338 2.049 -1.388 HD2 DPN 35 PPX H7 H7 H 0 1 N N N 21.514 -13.024 26.435 8.241 -1.241 1.744 HE1 DPN 36 PPX H8 H8 H 0 1 N N N 22.697 -16.715 24.660 8.601 2.382 -0.477 HE2 DPN 37 PPX H9 H9 H 0 1 N N N 23.280 -14.474 25.560 9.551 0.740 1.093 HZ DPN 38 PPX H14 H14 H 0 1 N N N 18.374 -12.274 22.024 0.226 -1.235 -1.668 HA PRO 39 PPX H151 H151 H 0 0 N N N 19.257 -13.389 19.348 -0.430 -2.677 0.895 HB2 PRO 40 PPX H152 H152 H 0 0 N N N 20.084 -12.176 20.351 -0.430 -3.292 -0.791 HB3 PRO 41 PPX H161 H161 H 0 0 N N N 21.180 -13.831 21.685 1.972 -3.556 -0.808 HG2 PRO 42 PPX H162 H162 H 0 0 N N N 21.137 -14.656 20.112 1.600 -3.969 0.900 HG3 PRO 43 PPX H131 H131 H 0 0 N N N 20.096 -15.885 22.233 3.342 -1.967 0.381 HD2 PRO 44 PPX H132 H132 H 0 0 N N N 19.216 -15.944 20.703 2.118 -1.752 1.670 HD3 PRO 45 PPX H19 H19 H 0 1 N N N 16.640 -11.296 21.440 -2.315 -1.279 -0.787 H19 01R 46 PPX H201 H201 H 0 0 N N N 15.141 -11.201 19.257 -2.969 0.317 1.449 H201 01R 47 PPX H202 H202 H 0 0 N N N 14.557 -12.765 19.940 -2.869 1.371 0.019 H202 01R 48 PPX H301 H301 H 0 0 N N N 14.618 -10.513 21.859 -4.513 -0.067 -1.156 H301 01R 49 PPX H302 H302 H 0 0 N N N 13.480 -10.304 20.492 -4.613 -1.121 0.275 H302 01R 50 PPX H27 H27 H 0 1 N N N 12.566 -12.281 20.928 -5.167 1.528 1.081 H27 01R 51 PPX H22 H22 H 0 1 N N N 11.390 -13.552 22.533 -7.484 2.241 1.444 H22 01R 52 PPX H23 H23 H 0 1 N N N 9.877 -13.105 24.439 -9.856 1.808 0.959 H23 01R 53 PPX H25 H25 H 0 1 N N N 11.601 -9.330 25.006 -8.896 -1.477 -1.392 H25 01R 54 PPX H26 H26 H 0 1 N N N 13.152 -9.695 23.108 -6.491 -1.146 -0.995 H26 01R 55 # 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 PPX N1 C2 SING N N 1 PPX N1 HN11 SING N N 2 PPX N1 HN12 SING N N 3 PPX C2 C3 SING N N 4 PPX C2 C10 SING N N 5 PPX C2 H2 SING N N 6 PPX C3 C4 SING N N 7 PPX C3 H31 SING N N 8 PPX C3 H32 SING N N 9 PPX C4 C5 DOUB Y N 10 PPX C4 C6 SING Y N 11 PPX C5 C7 SING Y N 12 PPX C5 H5 SING N N 13 PPX C6 C8 DOUB Y N 14 PPX C6 H6 SING N N 15 PPX C7 C9 DOUB Y N 16 PPX C7 H7 SING N N 17 PPX C8 C9 SING Y N 18 PPX C8 H8 SING N N 19 PPX C9 H9 SING N N 20 PPX C10 O11 DOUB N N 21 PPX C10 N12 SING N N 22 PPX N12 C13 SING N N 23 PPX N12 C14 SING N N 24 PPX C13 C16 SING N N 25 PPX C13 H131 SING N N 26 PPX C13 H132 SING N N 27 PPX C14 C15 SING N N 28 PPX C14 C17 SING N N 29 PPX C14 H14 SING N N 30 PPX C15 C16 SING N N 31 PPX C15 H151 SING N N 32 PPX C15 H152 SING N N 33 PPX C16 H161 SING N N 34 PPX C16 H162 SING N N 35 PPX C17 O18 DOUB N N 36 PPX C17 N19 SING N N 37 PPX N19 C20 SING N N 38 PPX N19 H19 SING N N 39 PPX C20 C30 SING N N 40 PPX C20 H201 SING N N 41 PPX C20 H202 SING N N 42 PPX C30 N27 SING N N 43 PPX C30 H301 SING N N 44 PPX C30 H302 SING N N 45 PPX N27 C21 SING N N 46 PPX N27 H27 SING N N 47 PPX C21 C22 DOUB Y N 48 PPX C21 C26 SING Y N 49 PPX C22 C23 SING Y N 50 PPX C22 H22 SING N N 51 PPX C23 N24 DOUB Y N 52 PPX C23 H23 SING N N 53 PPX N24 C25 SING Y N 54 PPX C25 C26 DOUB Y N 55 PPX C25 H25 SING N N 56 PPX C26 H26 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 PPX SMILES ACDLabs 12.01 "O=C(NCCNc1ccncc1)C3N(C(=O)C(N)Cc2ccccc2)CCC3" PPX SMILES_CANONICAL CACTVS 3.370 "N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCCNc3ccncc3" PPX SMILES CACTVS 3.370 "N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCCNc3ccncc3" PPX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NCCNc3ccncc3)N" PPX SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCCNc3ccncc3)N" PPX InChI InChI 1.03 "InChI=1S/C21H27N5O2/c22-18(15-16-5-2-1-3-6-16)21(28)26-14-4-7-19(26)20(27)25-13-12-24-17-8-10-23-11-9-17/h1-3,5-6,8-11,18-19H,4,7,12-15,22H2,(H,23,24)(H,25,27)/t18-,19+/m1/s1" PPX InChIKey InChI 1.03 GEIDRYBJURDUSW-MOPGFXCFSA-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 PPX "SYSTEMATIC NAME" ACDLabs 12.01 "D-phenylalanyl-N-[2-(pyridin-4-ylamino)ethyl]-L-prolinamide" PPX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-1-[(2R)-2-azanyl-3-phenyl-propanoyl]-N-[2-(pyridin-4-ylamino)ethyl]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 PPX "Create component" 1999-07-08 RCSB PPX "Modify subcomponent list" 2011-02-24 RCSB PPX "Modify descriptor" 2011-06-04 RCSB #