data_0QH # _chem_comp.id 0QH _chem_comp.name "(1R)-1-benzyl-1-methyl-1-(2-{[4-(1-methylethyl)phenyl]amino}-2-oxoethyl)-2-{(2S)-4-methyl-2-[(trifluoroacetyl)amino]pentanoyl}diazanium" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H36 F3 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2008-11-07 _chem_comp.pdbx_modified_date 2011-07-13 _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 521.595 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0QH _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 1BMA _chem_comp.pdbx_subcomponent_list "TFA LEU MBH ISO" _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 0QH C1 C1 C 0 1 N N N 41.149 23.354 37.644 -3.775 2.295 -0.150 C1 TFA 1 0QH C2 C2 C 0 1 N N N 41.347 24.616 38.562 -5.095 2.812 -0.661 C2 TFA 2 0QH O O1 O 0 1 N N N 40.738 23.466 36.483 -3.099 2.981 0.588 O TFA 3 0QH F1 F1 F 0 1 N N N 41.871 24.392 39.754 -5.322 4.095 -0.151 F1 TFA 4 0QH F2 F2 F 0 1 N N N 42.130 25.537 38.058 -5.065 2.865 -2.059 F2 TFA 5 0QH F3 F3 F 0 1 N N N 40.210 25.231 38.787 -6.122 1.957 -0.249 F3 TFA 6 0QH N N1 N 0 1 N N N 41.428 22.136 38.149 -3.347 1.068 -0.509 N LEU 7 0QH CA C3 C 0 1 N N S 40.800 20.919 37.702 -2.064 0.565 -0.012 CA LEU 8 0QH C C4 C 0 1 N N N 39.307 21.048 37.435 -1.526 -0.469 -0.966 C LEU 9 0QH O1 O3 O 0 1 N N N 38.514 21.565 38.211 -2.153 -0.758 -1.963 O LEU 10 0QH CB C5 C 0 1 N N N 41.100 19.869 38.747 -2.264 -0.068 1.367 CB LEU 11 0QH CG C6 C 0 1 N N N 41.280 18.443 38.288 -2.691 1.010 2.366 CG LEU 12 0QH CD1 C7 C 0 1 N N N 42.225 18.333 37.087 -3.011 0.359 3.713 CD1 LEU 13 0QH CD2 C8 C 0 1 N N N 41.811 17.676 39.479 -1.554 2.019 2.544 CD2 LEU 14 0QH N1 N2 N 1 1 N N R 37.773 20.686 35.406 0.139 -2.011 -1.577 N1 MBH 15 0QH N2 N3 N 0 1 N N N 39.121 20.568 36.190 -0.348 -1.073 -0.712 N2 MBH 16 0QH C3 C9 C 0 1 N N N 37.712 22.117 34.940 -0.815 -3.123 -1.682 C MBH 17 0QH C11 C10 C 0 1 Y N N 36.522 22.554 34.080 -1.072 -3.696 -0.312 C1 MBH 18 0QH C21 C11 C 0 1 Y N N 35.753 23.641 34.490 -2.099 -3.193 0.465 C2 MBH 19 0QH C31 C12 C 0 1 Y N N 34.724 24.077 33.677 -2.335 -3.718 1.722 C3 MBH 20 0QH C4 C13 C 0 1 Y N N 34.426 23.461 32.459 -1.544 -4.746 2.201 C4 MBH 21 0QH C5 C14 C 0 1 Y N N 35.179 22.373 32.039 -0.518 -5.250 1.423 C5 MBH 22 0QH C6 C15 C 0 1 Y N N 36.225 21.923 32.850 -0.285 -4.727 0.165 C6 MBH 23 0QH C1M C16 C 0 1 N N N 38.160 19.713 34.316 0.331 -1.404 -2.900 C1M MBH 24 0QH CA2 C17 C 0 1 N N N 36.531 20.238 36.106 1.426 -2.515 -1.078 CA2 MBH 25 0QH CA1 C18 C 0 1 N N N 36.544 18.892 36.812 2.364 -1.358 -0.848 CA1 MBH 26 0QH O2 O5 O 0 1 N N N 36.668 17.792 36.251 1.959 -0.220 -0.955 O MBH 27 0QH C12 C19 C 0 1 Y N N 36.195 18.351 39.070 4.496 -0.518 -0.212 C1 ISO 28 0QH N11 N4 N 0 1 N N N 36.432 19.241 38.103 3.651 -1.589 -0.522 N1 ISO 29 0QH C22 C20 C 0 1 Y N N 36.820 17.094 39.138 5.471 -0.662 0.767 C2 ISO 30 0QH C32 C21 C 0 1 Y N N 36.529 16.229 40.207 6.304 0.397 1.071 C3 ISO 31 0QH C41 C22 C 0 1 Y N N 35.613 16.613 41.216 6.168 1.600 0.402 C4 ISO 32 0QH C51 C23 C 0 1 Y N N 35.007 17.872 41.125 5.199 1.746 -0.573 C5 ISO 33 0QH C61 C24 C 0 1 Y N N 35.290 18.723 40.059 4.366 0.689 -0.886 C6 ISO 34 0QH "C1'" C25 C 0 1 N N N 35.273 15.697 42.414 7.079 2.753 0.737 "C1'" ISO 35 0QH "C2'" C26 C 0 1 N N N 35.742 14.242 42.251 7.867 3.159 -0.511 "C2'" ISO 36 0QH "C3'" C27 C 0 1 N N N 33.777 15.691 42.501 6.243 3.939 1.221 "C3'" ISO 37 0QH H H2 H 0 1 N N N 42.111 22.073 38.877 -3.889 0.518 -1.096 H LEU 38 0QH HA H4 H 0 1 N N N 41.211 20.640 36.721 -1.356 1.390 0.067 HA LEU 39 0QH HB2 H5 H 0 1 N N N 42.041 20.166 39.233 -3.036 -0.834 1.307 HB2 LEU 40 0QH HB3 H6 H 0 1 N N N 40.205 19.846 39.386 -1.329 -0.520 1.698 HB3 LEU 41 0QH HG H7 H 0 1 N N N 40.322 18.029 37.941 -3.576 1.523 1.991 HG LEU 42 0QH HD11 H8 H 0 0 N N N 41.637 18.307 36.158 -2.125 -0.154 4.088 HD11 LEU 43 0QH HD12 H9 H 0 0 N N N 42.898 19.203 37.070 -3.315 1.126 4.424 HD12 LEU 44 0QH HD13 H10 H 0 0 N N N 42.819 17.411 37.171 -3.820 -0.360 3.586 HD13 LEU 45 0QH HD21 H11 H 0 0 N N N 41.940 16.618 39.207 -0.669 1.506 2.920 HD21 LEU 46 0QH HD22 H12 H 0 0 N N N 42.781 18.097 39.783 -1.326 2.483 1.585 HD22 LEU 47 0QH HD23 H13 H 0 0 N N N 41.098 17.755 40.313 -1.858 2.786 3.256 HD23 LEU 48 0QH HN22 H16 H 0 0 N N N 39.889 20.110 35.742 0.153 -0.842 0.086 HN22 MBH 49 0QH H1 H17 H 0 1 N N N 37.691 22.741 35.845 -1.751 -2.760 -2.106 H1 MBH 50 0QH H2A H18 H 0 1 N N N 38.585 22.229 34.280 -0.400 -3.898 -2.328 H2A MBH 51 0QH H2 H19 H 0 1 N N N 35.958 24.135 35.428 -2.716 -2.390 0.091 H2 MBH 52 0QH H3 H20 H 0 1 N N N 34.131 24.922 33.994 -3.136 -3.325 2.330 H3 MBH 53 0QH H4 H21 H 0 1 N N N 33.615 23.829 31.848 -1.729 -5.156 3.184 H4 MBH 54 0QH H5 H22 H 0 1 N N N 34.960 21.883 31.102 0.099 -6.052 1.798 H5 MBH 55 0QH H6 H23 H 0 1 N N N 36.817 21.078 32.531 0.514 -5.123 -0.444 H6 MBH 56 0QH H1M1 H24 H 0 0 N N N 38.254 20.250 33.361 0.955 -0.515 -2.805 H1M1 MBH 57 0QH H1M2 H25 H 0 0 N N N 39.122 19.243 34.569 0.818 -2.120 -3.562 H1M2 MBH 58 0QH H1M3 H26 H 0 0 N N N 37.385 18.937 34.225 -0.637 -1.125 -3.316 H1M3 MBH 59 0QH HA21 H27 H 0 0 N N N 36.314 20.994 36.875 1.269 -3.048 -0.141 HA21 MBH 60 0QH HA22 H28 H 0 0 N N N 35.789 20.121 35.303 1.860 -3.194 -1.813 HA22 MBH 61 0QH HN12 H31 H 0 0 N N N 36.530 20.205 38.350 3.991 -2.497 -0.503 HN12 ISO 62 0QH H21 H32 H 0 1 N Y N 37.520 16.794 38.373 5.576 -1.600 1.291 H2 ISO 63 0QH H31 H33 H 0 1 N N N 37.008 15.263 40.259 7.062 0.286 1.832 H3 ISO 64 0QH H51 H34 H 0 1 N N N 34.312 18.187 41.890 5.095 2.687 -1.093 H5 ISO 65 0QH H61 H35 H 0 1 N N N 34.801 19.684 40.000 3.613 0.803 -1.651 H6 ISO 66 0QH "H1'" H36 H 0 1 N N N 35.786 16.085 43.306 7.772 2.453 1.522 "H1'" ISO 67 0QH "H2'1" H37 H 0 0 N N N 35.854 14.010 41.182 7.173 3.460 -1.296 "H2'1" ISO 68 0QH "H2'2" H38 H 0 0 N N N 36.709 14.110 42.758 8.525 3.993 -0.269 "H2'2" ISO 69 0QH "H2'3" H39 H 0 0 N N N 34.998 13.565 42.697 8.462 2.314 -0.855 "H2'3" ISO 70 0QH "H3'1" H40 H 0 0 N N N 33.471 15.690 43.557 5.682 3.650 2.109 "H3'1" ISO 71 0QH "H3'2" H41 H 0 0 N N N 33.377 16.588 42.005 6.901 4.773 1.462 "H3'2" ISO 72 0QH "H3'3" H42 H 0 0 N N N 33.385 14.791 42.005 5.549 4.240 0.435 "H3'3" ISO 73 # 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 0QH C1 C2 SING N N 1 0QH C1 O DOUB N N 2 0QH C2 F1 SING N N 3 0QH C2 F2 SING N N 4 0QH C2 F3 SING N N 5 0QH N CA SING N N 6 0QH N H SING N N 7 0QH CA C SING N N 8 0QH CA CB SING N N 9 0QH CA HA SING N N 10 0QH C O1 DOUB N N 11 0QH CB CG SING N N 12 0QH CB HB2 SING N N 13 0QH CB HB3 SING N N 14 0QH CG CD1 SING N N 15 0QH CG CD2 SING N N 16 0QH CG HG SING N N 17 0QH CD1 HD11 SING N N 18 0QH CD1 HD12 SING N N 19 0QH CD1 HD13 SING N N 20 0QH CD2 HD21 SING N N 21 0QH CD2 HD22 SING N N 22 0QH CD2 HD23 SING N N 23 0QH N1 N2 SING N N 24 0QH N1 C3 SING N N 25 0QH N1 C1M SING N N 26 0QH N1 CA2 SING N N 27 0QH N2 HN22 SING N N 28 0QH C3 C11 SING N N 29 0QH C3 H1 SING N N 30 0QH C3 H2A SING N N 31 0QH C11 C21 DOUB Y N 32 0QH C11 C6 SING Y N 33 0QH C21 C31 SING Y N 34 0QH C21 H2 SING N N 35 0QH C31 C4 DOUB Y N 36 0QH C31 H3 SING N N 37 0QH C4 C5 SING Y N 38 0QH C4 H4 SING N N 39 0QH C5 C6 DOUB Y N 40 0QH C5 H5 SING N N 41 0QH C6 H6 SING N N 42 0QH C1M H1M1 SING N N 43 0QH C1M H1M2 SING N N 44 0QH C1M H1M3 SING N N 45 0QH CA2 CA1 SING N N 46 0QH CA2 HA21 SING N N 47 0QH CA2 HA22 SING N N 48 0QH CA1 O2 DOUB N N 49 0QH C12 N11 SING N N 50 0QH C12 C22 DOUB Y N 51 0QH C12 C61 SING Y N 52 0QH N11 HN12 SING N N 53 0QH C22 C32 SING Y N 54 0QH C22 H21 SING N N 55 0QH C32 C41 DOUB Y N 56 0QH C32 H31 SING N N 57 0QH C41 C51 SING Y N 58 0QH C41 "C1'" SING N N 59 0QH C51 C61 DOUB Y N 60 0QH C51 H51 SING N N 61 0QH C61 H61 SING N N 62 0QH "C1'" "C2'" SING N N 63 0QH "C1'" "C3'" SING N N 64 0QH "C1'" "H1'" SING N N 65 0QH "C2'" "H2'1" SING N N 66 0QH "C2'" "H2'2" SING N N 67 0QH "C2'" "H2'3" SING N N 68 0QH "C3'" "H3'1" SING N N 69 0QH "C3'" "H3'2" SING N N 70 0QH "C3'" "H3'3" SING N N 71 0QH C1 N SING N N 72 0QH C N2 SING N N 73 0QH CA1 N11 SING N N 74 # 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 0QH SMILES ACDLabs 10.04 "O=C(Nc1ccc(cc1)C(C)C)C[N+](NC(=O)C(NC(=O)C(F)(F)F)CC(C)C)(Cc2ccccc2)C" 0QH SMILES_CANONICAL CACTVS 3.352 "CC(C)C[C@H](NC(=O)C(F)(F)F)C(=O)N[N@@+](C)(CC(=O)Nc1ccc(cc1)C(C)C)Cc2ccccc2" 0QH SMILES CACTVS 3.352 "CC(C)C[CH](NC(=O)C(F)(F)F)C(=O)N[N+](C)(CC(=O)Nc1ccc(cc1)C(C)C)Cc2ccccc2" 0QH InChI InChI 1.03 "InChI=1S/C27H35F3N4O3/c1-18(2)15-23(32-26(37)27(28,29)30)25(36)33-34(5,16-20-9-7-6-8-10-20)17-24(35)31-22-13-11-21(12-14-22)19(3)4/h6-14,18-19,23H,15-17H2,1-5H3,(H2-,31,32,33,35,36,37)/p+1/t23-,34+/m0/s1" 0QH InChIKey InChI 1.03 HTEHUHSQPIQBEG-OHWKKVTOSA-O # 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 0QH "SYSTEMATIC NAME" ACDLabs 10.04 "(1R)-1-benzyl-1-methyl-1-(2-{[4-(1-methylethyl)phenyl]amino}-2-oxoethyl)-2-{(2S)-4-methyl-2-[(trifluoroacetyl)amino]pentanoyl}diazanium" 0QH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(R)-methyl-[[(2S)-4-methyl-2-(2,2,2-trifluoroethanoylamino)pentanoyl]amino]-[2-oxo-2-[(4-propan-2-ylphenyl)amino]ethyl]-(phenylmethyl)azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0QH "Create component" 2008-11-07 RCSB 0QH "Modify aromatic_flag" 2011-06-04 RCSB 0QH "Modify descriptor" 2011-06-04 RCSB #