data_0I5 # _chem_comp.id 0I5 _chem_comp.name "N-[(3S)-1-fluoro-2-oxo-5-phenylpentan-3-yl]-N~2~-(morpholin-4-ylcarbonyl)-L-leucinamide" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H32 F N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Morpholino-Leu-homoPhe-FMK _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-09-14 _chem_comp.pdbx_modified_date 2020-06-17 _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 421.506 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0I5 _chem_comp.pdbx_model_coordinates_details "not provided" _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 1EWP _chem_comp.pdbx_subcomponent_list "MOR LEU HPE CF0" _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 0I5 O1 O1 O 0 1 N N N 0.883 14.677 2.208 -6.786 -1.676 1.705 O1 MOR 1 0I5 C2 C2 C 0 1 N N N 1.414 13.283 2.238 -6.422 -2.452 0.561 C2 MOR 2 0I5 C3 C3 C 0 1 N N N 1.054 12.702 3.559 -5.880 -1.520 -0.529 C3 MOR 3 0I5 N4 N4 N 0 1 N N N 1.465 13.594 4.648 -4.820 -0.686 0.059 N4 MOR 4 0I5 C5 C5 C 0 1 N N N 1.385 15.009 4.513 -5.114 0.024 1.314 C5 MOR 5 0I5 C6 C6 C 0 1 N N N 1.602 15.540 3.125 -5.694 -0.983 2.314 C6 MOR 6 0I5 C C C 0 1 N N N 1.987 13.135 5.834 -3.615 -0.575 -0.535 C MOR 7 0I5 O O O 0 1 N N N 2.313 13.954 6.743 -3.358 -1.242 -1.518 O MOR 8 0I5 N N N 0 1 N N N 2.152 11.708 6.028 -2.695 0.275 -0.038 N LEU 9 0I5 CA CA C 0 1 N N S 2.710 11.195 7.256 -1.427 0.477 -0.744 CA LEU 10 0I5 C1 C1 C 0 1 N N N 4.181 11.618 7.310 -0.353 0.846 0.247 C LEU 11 0I5 O2 O2 O 0 1 N N N 4.959 11.291 6.409 -0.658 1.266 1.343 O LEU 12 0I5 CB CB C 0 1 N N N 2.556 9.664 7.257 -1.586 1.604 -1.766 CB LEU 13 0I5 CG CG C 0 1 N N N 1.260 8.961 7.750 -0.305 1.727 -2.594 CG LEU 14 0I5 CD1 CD1 C 0 1 N N N 0.036 9.848 7.706 -0.131 0.473 -3.453 CD1 LEU 15 0I5 CD2 CD2 C 0 1 N N N 1.080 7.721 6.901 -0.399 2.957 -3.499 CD2 LEU 16 0I5 N1 N1 N 0 1 N N N 4.561 12.385 8.349 0.946 0.708 -0.085 N HPE 17 0I5 CA1 CA1 C 0 1 N N S 5.938 12.862 8.463 1.988 0.965 0.912 CA HPE 18 0I5 C4 C4 C 0 1 N N N 6.691 11.959 9.435 2.301 2.439 0.943 C HPE 19 0I5 O3 O3 O 0 1 N N N 7.910 12.022 9.460 1.929 3.154 0.044 O HPE 20 0I5 CB1 CB1 C 0 1 N N N 5.957 14.290 8.971 3.250 0.183 0.544 CB HPE 21 0I5 CG1 CG1 C 0 1 N N N ? ? ? 2.965 -1.317 0.634 CG HPE 22 0I5 CD CD C 0 1 Y N N ? ? ? 4.209 -2.087 0.271 CD HPE 23 0I5 CE1 CE1 C 0 1 Y N N ? ? ? 5.117 -2.436 1.253 CE1 HPE 24 0I5 CE2 CE2 C 0 1 Y N N ? ? ? 4.438 -2.450 -1.043 CE2 HPE 25 0I5 CZ1 CZ1 C 0 1 Y N N ? ? ? 6.258 -3.142 0.921 CZ1 HPE 26 0I5 CZ2 CZ2 C 0 1 Y N N ? ? ? 5.579 -3.157 -1.375 CZ2 HPE 27 0I5 CH CH C 0 1 Y N N ? ? ? 6.490 -3.501 -0.394 CH HPE 28 0I5 CM CM C 0 1 N N N 6.141 10.798 10.253 3.079 3.020 2.096 C1 CF0 29 0I5 H21 H21 H 0 1 N N N 0.968 12.689 1.427 -5.654 -3.172 0.839 H21 MOR 30 0I5 H22 H22 H 0 1 N N N 2.507 13.290 2.111 -7.299 -2.980 0.185 H22 MOR 31 0I5 H31 H31 H 0 1 N N N -0.036 12.559 3.604 -5.470 -2.112 -1.347 H31 MOR 32 0I5 H32 H32 H 0 1 N N N 1.563 11.734 3.676 -6.683 -0.884 -0.902 H32 MOR 33 0I5 H51 H51 H 0 1 N N N 0.377 15.315 4.831 -4.197 0.454 1.716 H51 MOR 34 0I5 H52 H52 H 0 1 N N N 2.159 15.447 5.160 -5.840 0.815 1.127 H52 MOR 35 0I5 H61 H61 H 0 1 N N N 2.675 15.538 2.883 -6.046 -0.455 3.200 H61 MOR 36 0I5 H62 H62 H 0 1 N N N 1.223 16.570 3.051 -4.922 -1.699 2.599 H62 MOR 37 0I5 H H H 0 1 N N N 1.877 11.074 5.305 -2.872 0.754 0.787 H LEU 38 0I5 HA HA H 0 1 N N N 2.194 11.591 8.143 -1.147 -0.443 -1.258 HA LEU 39 0I5 HB2 HB2 H 0 1 N N N 2.674 9.358 6.207 -2.425 1.380 -2.426 HB2 LEU 40 0I5 HB3 HB3 H 0 1 N N N 3.358 9.290 7.910 -1.774 2.543 -1.246 HB3 LEU 41 0I5 HG HG H 0 1 N N N 1.371 8.704 8.814 0.550 1.832 -1.926 HG LEU 42 0I5 HD11 HD11 H 0 0 N N N -0.838 9.286 8.067 0.818 0.527 -3.986 HD11 LEU 43 0I5 HD12 HD12 H 0 0 N N N 0.197 10.727 8.347 -0.138 -0.410 -2.814 HD12 LEU 44 0I5 HD13 HD13 H 0 0 N N N -0.142 10.176 6.671 -0.948 0.409 -4.172 HD13 LEU 45 0I5 HD21 HD21 H 0 0 N N N 0.170 7.189 7.216 -0.523 3.850 -2.887 HD21 LEU 46 0I5 HD22 HD22 H 0 0 N N N 0.987 8.011 5.844 0.514 3.045 -4.088 HD22 LEU 47 0I5 HD23 HD23 H 0 0 N N N 1.952 7.062 7.026 -1.254 2.852 -4.167 HD23 LEU 48 0I5 H1 H1 H 0 1 N N N 3.893 12.631 9.051 1.191 0.439 -0.984 H HPE 49 0I5 HA1 HA1 H 0 1 N N N 6.420 12.836 7.474 1.637 0.648 1.894 HA HPE 50 0I5 HB1 HB1 H 0 1 N N N 5.952 15.118 9.695 3.550 0.436 -0.473 HB2 HPE 51 0I5 HB21 HB21 H 0 0 N N N 6.329 15.312 9.136 4.053 0.443 1.235 HB3 HPE 52 0I5 HG1 HG1 H 0 1 N N N ? ? ? 2.665 -1.570 1.651 HG2 HPE 53 0I5 HG2 HG2 H 0 1 N N N ? ? ? 2.163 -1.577 -0.056 HG3 HPE 54 0I5 HE1 HE1 H 0 1 N N N ? ? ? 4.936 -2.156 2.281 HE1 HPE 55 0I5 HE2 HE2 H 0 1 N N N ? ? ? 3.727 -2.182 -1.809 HE2 HPE 56 0I5 HZ1 HZ1 H 0 1 N N N ? ? ? 6.968 -3.414 1.688 HZ1 HPE 57 0I5 HZ2 HZ2 H 0 1 N N N ? ? ? 5.758 -3.441 -2.402 HZ2 HPE 58 0I5 HH1 HH1 H 0 1 N N N ? ? ? 7.381 -4.052 -0.654 HH HPE 59 0I5 F1 F1 F 0 1 N Y N 7.269 10.045 10.869 3.243 4.396 1.901 F1 CF0 60 0I5 HM1 HM1 H 0 1 N N N 5.484 11.187 11.045 2.535 2.847 3.025 H1 CF0 61 0I5 HM2 HM2 H 0 1 N N N 5.567 10.127 9.597 4.056 2.542 2.152 H2 CF0 62 # # 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 0I5 O1 C2 SING N N 1 0I5 O1 C6 SING N N 2 0I5 C2 C3 SING N N 3 0I5 C2 H21 SING N N 4 0I5 C2 H22 SING N N 5 0I5 C3 N4 SING N N 6 0I5 C3 H31 SING N N 7 0I5 C3 H32 SING N N 8 0I5 N4 C5 SING N N 9 0I5 N4 C SING N N 10 0I5 C5 C6 SING N N 11 0I5 C5 H51 SING N N 12 0I5 C5 H52 SING N N 13 0I5 C6 H61 SING N N 14 0I5 C6 H62 SING N N 15 0I5 C O DOUB N N 16 0I5 C N SING N N 17 0I5 N CA SING N N 18 0I5 N H SING N N 19 0I5 CA C1 SING N N 20 0I5 CA CB SING N N 21 0I5 CA HA SING N N 22 0I5 C1 O2 DOUB N N 23 0I5 C1 N1 SING N N 24 0I5 CB CG SING N N 25 0I5 CB HB2 SING N N 26 0I5 CB HB3 SING N N 27 0I5 CG CD1 SING N N 28 0I5 CG CD2 SING N N 29 0I5 CG HG SING N N 30 0I5 CD1 HD11 SING N N 31 0I5 CD1 HD12 SING N N 32 0I5 CD1 HD13 SING N N 33 0I5 CD2 HD21 SING N N 34 0I5 CD2 HD22 SING N N 35 0I5 CD2 HD23 SING N N 36 0I5 N1 CA1 SING N N 37 0I5 N1 H1 SING N N 38 0I5 CA1 C4 SING N N 39 0I5 CA1 CB1 SING N N 40 0I5 CA1 HA1 SING N N 41 0I5 C4 O3 DOUB N N 42 0I5 C4 CM SING N N 43 0I5 CB1 CG1 SING N N 44 0I5 CB1 HB1 SING N N 45 0I5 CB1 HB21 SING N N 46 0I5 CG1 CD SING N N 47 0I5 CG1 HG1 SING N N 48 0I5 CG1 HG2 SING N N 49 0I5 CD CE1 DOUB Y N 50 0I5 CD CE2 SING Y N 51 0I5 CE1 CZ1 SING Y N 52 0I5 CE1 HE1 SING N N 53 0I5 CE2 CZ2 DOUB Y N 54 0I5 CE2 HE2 SING N N 55 0I5 CZ1 CH DOUB Y N 56 0I5 CZ1 HZ1 SING N N 57 0I5 CZ2 CH SING Y N 58 0I5 CZ2 HZ2 SING N N 59 0I5 CH HH1 SING N N 60 0I5 CM F1 SING N N 61 0I5 CM HM1 SING N N 62 0I5 CM HM2 SING N N 63 # # 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 0I5 SMILES ACDLabs 12.01 "O=C(NC(C(=O)NC(C(=O)CF)CCc1ccccc1)CC(C)C)N2CCOCC2" 0I5 SMILES_CANONICAL CACTVS 3.370 "CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](CCc2ccccc2)C(=O)CF" 0I5 SMILES CACTVS 3.370 "CC(C)C[CH](NC(=O)N1CCOCC1)C(=O)N[CH](CCc2ccccc2)C(=O)CF" 0I5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)C[C@@H](C(=O)N[C@@H](CCc1ccccc1)C(=O)CF)NC(=O)N2CCOCC2" 0I5 SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)CC(C(=O)NC(CCc1ccccc1)C(=O)CF)NC(=O)N2CCOCC2" 0I5 InChI InChI 1.03 "InChI=1S/C22H32FN3O4/c1-16(2)14-19(25-22(29)26-10-12-30-13-11-26)21(28)24-18(20(27)15-23)9-8-17-6-4-3-5-7-17/h3-7,16,18-19H,8-15H2,1-2H3,(H,24,28)(H,25,29)/t18-,19-/m0/s1" 0I5 InChIKey InChI 1.03 DKMMRKMNRYVVBC-OALUTQOASA-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 0I5 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(3S)-1-fluoro-2-oxo-5-phenylpentan-3-yl]-N~2~-(morpholin-4-ylcarbonyl)-L-leucinamide" 0I5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-[(2S)-1-[[(3S)-1-fluoro-2-oxo-5-phenyl-pentan-3-yl]amino]-4-methyl-1-oxo-pentan-2-yl]morpholine-4-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 0I5 "Create component" 2008-09-14 RCSB 0I5 "Modify descriptor" 2011-06-04 RCSB 0I5 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 0I5 _pdbx_chem_comp_synonyms.name Morpholino-Leu-homoPhe-FMK _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##