data_038 # _chem_comp.id 038 _chem_comp.name "3-[[(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-1,2,3,4-tetrazol-5-ylcarbonylamino)propanoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]methyl]-2-hydroxy-4-phenyl-butanoyl]amino]benzoic acid" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H46 N10 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-05-14 _chem_comp.pdbx_modified_date 2012-01-05 _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 722.791 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 038 _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 3KYR _chem_comp.pdbx_subcomponent_list "35Y VAL LEU 22P GAB" _chem_comp.pdbx_processing_site PDBJ # 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 038 O1 O1 O 0 1 N N N 6.850 -31.388 24.190 9.358 -0.675 -2.203 O1 35Y 1 038 O2 O O 0 1 N N N 3.474 -31.024 25.846 6.251 -2.252 2.362 O 35Y 2 038 N3 N3 N 0 1 N N N 6.087 -29.292 24.740 9.411 -0.158 -0.043 N3 35Y 3 038 C4 C C 0 1 N N N 3.935 -30.022 26.389 6.316 -1.149 1.862 C 35Y 4 038 N7 N4 N 0 1 Y N N 6.096 -31.247 21.595 12.126 0.863 -0.559 N4 35Y 5 038 C5 CA C 0 1 N N S 5.352 -30.071 26.914 7.659 -0.506 1.627 CA 35Y 6 038 N6 N5 N 0 1 Y N N 5.604 -30.771 20.334 13.230 1.196 -1.133 N5 35Y 7 038 C6 C6 C 0 1 N N N 6.352 -29.162 26.169 8.056 -0.676 0.159 C6 35Y 8 038 N5 N6 N 0 1 Y N N 5.174 -29.537 20.499 13.182 0.886 -2.381 N6 35Y 9 038 C7 C7 C 0 1 N N N 6.330 -30.321 23.898 9.974 -0.203 -1.267 C7 35Y 10 038 N4 N7 N 0 1 Y N N 5.389 -29.166 21.861 12.040 0.344 -2.639 N7 35Y 11 038 C8 C8 C 0 1 Y N N 5.949 -30.233 22.482 11.342 0.320 -1.471 C8 35Y 12 038 N8 N N 0 1 N N N 5.817 -31.418 26.745 8.665 -1.146 2.484 N 35Y 13 038 N2 N1 N 0 1 N N N 3.292 -28.944 26.552 5.188 -0.499 1.516 N VAL 14 038 C3 CA1 C 0 1 N N S 1.971 -28.717 26.008 3.882 -1.124 1.744 CA VAL 15 038 C2 C1 C 0 1 N N N 2.093 -28.598 24.492 2.876 -0.553 0.779 C VAL 16 038 O3 O2 O 0 1 N N N 3.066 -28.046 24.003 3.113 0.486 0.199 O VAL 17 038 C9 CB C 0 1 N N N 1.433 -27.370 26.546 3.428 -0.846 3.178 CB VAL 18 038 C10 CG1 C 0 1 N N N 2.169 -26.120 26.058 3.194 0.655 3.358 CG1 VAL 19 038 C11 CG2 C 0 1 N N N -0.047 -27.207 26.207 2.127 -1.602 3.457 CG2 VAL 20 038 N1 N2 N 0 1 N N N 1.111 -29.098 23.726 1.712 -1.196 0.560 N LEU 21 038 C1 CA2 C 0 1 N N S 1.111 -29.007 22.250 0.677 -0.576 -0.271 CA LEU 22 038 C19 C2 C 0 1 N N N 0.174 -27.937 21.784 -0.661 -1.187 0.054 C LEU 23 038 O4 O3 O 0 1 N N N -0.803 -27.686 22.480 -0.717 -2.257 0.622 O LEU 24 038 C12 CB1 C 0 1 N N N 0.450 -30.297 21.764 1.000 -0.810 -1.748 CB LEU 25 038 C13 CG C 0 1 N N N 1.256 -31.535 22.120 -0.031 -0.088 -2.617 CG LEU 26 038 C14 CD1 C 0 1 N N N 2.664 -31.389 21.556 0.084 1.422 -2.396 CD1 LEU 27 038 C18 CD2 C 0 1 N N N 0.544 -32.820 21.658 0.228 -0.410 -4.090 CD2 LEU 28 038 O5 O5 O 0 1 N N N -0.335 -27.150 17.851 -4.201 -0.165 -1.850 O5 22P 29 038 O6 O6 O 0 1 N N N -2.935 -28.328 19.867 -5.602 -1.392 1.061 O6 22P 30 038 N9 N9 N 0 1 N N N 0.372 -27.304 20.633 -1.796 -0.544 -0.287 N9 22P 31 038 C20 C20 C 0 1 N N R -1.303 -26.804 18.837 -4.213 -0.192 -0.422 C20 22P 32 038 C21 C21 C 0 1 N N N -0.514 -26.267 20.048 -3.097 -1.110 0.080 C21 22P 33 038 C22 C22 C 0 1 N N N -2.343 -25.751 18.347 -3.989 1.223 0.116 C22 22P 34 038 C23 C23 C 0 1 Y N N -2.523 -23.755 16.607 -4.949 3.506 0.249 C23 22P 35 038 C24 C24 C 0 1 Y N N -2.614 -22.789 17.647 -4.283 4.441 -0.521 C24 22P 36 038 C25 C25 C 0 1 Y N N -2.732 -21.413 17.359 -4.081 5.719 -0.034 C25 22P 37 038 C26 C26 C 0 1 Y N N -2.779 -20.967 16.025 -4.544 6.062 1.222 C26 22P 38 038 C27 C27 C 0 1 Y N N -2.696 -21.901 14.979 -5.210 5.126 1.992 C27 22P 39 038 C28 C28 C 0 1 Y N N -2.571 -23.280 15.270 -5.418 3.850 1.503 C28 22P 40 038 C29 C29 C 0 1 N N N -1.966 -28.138 19.109 -5.543 -0.708 0.061 C29 22P 41 038 C52 C52 C 0 1 N N N -2.381 -25.281 16.865 -5.169 2.112 -0.281 C52 22P 42 038 C36 "C1'" C 0 1 N N N -4.595 -32.058 20.482 -11.269 -1.917 -1.394 "C1'" GAB 43 038 O8 "O1'" O 0 1 N N N -5.299 -31.017 20.714 -11.088 -1.893 -2.595 "O1'" GAB 44 038 O7 "O2'" O 0 1 N N N -4.835 -33.210 20.966 -12.466 -2.288 -0.901 "O2'" GAB 45 038 C34 C11 C 0 1 Y N N -3.405 -31.878 19.556 -10.176 -1.538 -0.475 C1 GAB 46 038 C33 C2A C 0 1 Y N N -2.911 -30.594 19.393 -8.935 -1.153 -0.984 C2 GAB 47 038 C30 C3 C 0 1 Y N N -1.820 -30.376 18.556 -7.915 -0.799 -0.115 C3 GAB 48 038 C31 C4 C 0 1 Y N N -1.219 -31.439 17.862 -8.131 -0.823 1.258 C4 GAB 49 038 C32 C5 C 0 1 Y N N -1.696 -32.747 18.016 -9.361 -1.205 1.762 C5 GAB 50 038 C35 C61 C 0 1 Y N N -2.789 -32.951 18.868 -10.381 -1.564 0.906 C6 GAB 51 038 N10 N31 N 0 1 N N N -1.361 -29.111 18.437 -6.668 -0.411 -0.620 N3 GAB 52 038 HN3 HN3 H 0 1 N N N 5.658 -28.494 24.317 9.903 0.219 0.703 HN3 35Y 53 038 H5 HA H 0 1 N N N 5.314 -29.722 27.956 7.600 0.556 1.866 HA 35Y 54 038 H6 H6 H 0 1 N N N 7.383 -29.472 26.392 7.358 -0.126 -0.472 H6 35Y 55 038 H6A H6A H 0 1 N N N 6.220 -28.116 26.484 8.028 -1.734 -0.104 H6A 35Y 56 038 HN4 HN7 H 0 1 N N N 5.168 -28.285 22.278 11.736 0.020 -3.501 HN7 35Y 57 038 HN8 H H 0 1 N N N 6.756 -31.492 27.082 8.460 -0.992 3.460 H 35Y 58 038 HN8A H2 H 0 0 N Y N 5.228 -32.041 27.260 8.739 -2.132 2.282 H2 35Y 59 038 HN2 H1 H 0 1 N N N 3.719 -28.212 27.084 5.239 0.383 1.115 H VAL 60 038 H3 HA1 H 0 1 N N N 1.299 -29.541 26.289 3.963 -2.200 1.590 HA VAL 61 038 H9 HB H 0 1 N N N 1.605 -27.434 27.631 4.198 -1.179 3.875 HB VAL 62 038 H10 HG11 H 0 1 N N N 1.706 -25.225 26.500 2.424 0.988 2.662 HG11 VAL 63 038 H10A HG12 H 0 0 N N N 3.225 -26.174 26.362 2.870 0.853 4.379 HG12 VAL 64 038 H10B HG13 H 0 0 N N N 2.105 -26.062 24.961 4.120 1.194 3.159 HG13 VAL 65 038 H11 HG21 H 0 1 N N N -0.409 -26.245 26.598 2.278 -2.665 3.269 HG21 VAL 66 038 H11A HG22 H 0 0 N N N -0.178 -27.232 25.115 1.837 -1.455 4.497 HG22 VAL 67 038 H11B HG23 H 0 0 N N N -0.620 -28.027 26.664 1.341 -1.225 2.803 HG23 VAL 68 038 HN1 H3 H 0 1 N N N 0.342 -29.554 24.175 1.559 -2.070 0.952 H LEU 69 038 H1 HA2 H 0 1 N N N 2.135 -28.823 21.893 0.645 0.496 -0.072 HA LEU 70 038 H12 HB2 H 0 1 N N N -0.541 -30.379 22.235 1.995 -0.424 -1.968 HB2 LEU 71 038 H12A HB3 H 0 0 N N N 0.353 -30.248 20.669 0.970 -1.879 -1.961 HB3 LEU 72 038 H13 HG H 0 1 N N N 1.339 -31.627 23.213 -1.033 -0.420 -2.343 HG LEU 73 038 H14 HD11 H 0 1 N N N 3.255 -32.281 21.809 -0.581 1.941 -3.086 HD11 LEU 74 038 H14A HD12 H 0 0 N N N 2.612 -31.282 20.462 -0.197 1.661 -1.371 HD12 LEU 75 038 H14B HD13 H 0 0 N N N 3.142 -30.498 21.989 1.111 1.738 -2.575 HD13 LEU 76 038 H18 HD21 H 0 1 N N N 1.152 -33.695 21.930 0.146 -1.485 -4.247 HD21 LEU 77 038 H18A HD22 H 0 0 N N N -0.439 -32.890 22.147 -0.507 0.105 -4.709 HD22 LEU 78 038 H18B HD23 H 0 0 N N N 0.410 -32.792 20.567 1.229 -0.078 -4.364 HD23 LEU 79 038 HO5 HO5 H 0 1 N N N 0.267 -27.792 18.209 -4.337 -1.030 -2.261 HO5 22P 80 038 HN9 HN9A H 0 1 N N N 1.191 -27.548 20.114 -1.752 0.293 -0.775 HN9A 22P 81 038 H21 H21 H 0 1 N N N -1.229 -25.939 20.817 -3.205 -2.095 -0.374 H21 22P 82 038 H21A H21A H 0 0 N N N 0.105 -25.420 19.718 -3.161 -1.201 1.164 H21A 22P 83 038 H22 H22 H 0 1 N N N -3.330 -26.194 18.544 -3.909 1.190 1.203 H22 22P 84 038 H22A H22A H 0 0 N N N -2.152 -24.845 18.942 -3.069 1.630 -0.303 H22A 22P 85 038 H24 H24 H 0 1 N N N -2.592 -23.115 18.676 -3.921 4.173 -1.503 H24 22P 86 038 H25 H25 H 0 1 N N N -2.787 -20.698 18.167 -3.561 6.450 -0.636 H25 22P 87 038 H26 H26 H 0 1 N N N -2.878 -19.914 15.807 -4.386 7.060 1.602 H26 22P 88 038 H27 H27 H 0 1 N N N -2.728 -21.566 13.953 -5.572 5.394 2.974 H27 22P 89 038 H28 H28 H 0 1 N N N -2.511 -23.988 14.456 -5.938 3.119 2.105 H28 22P 90 038 H52 H52 H 0 1 N N N -1.434 -25.598 16.403 -5.249 2.145 -1.368 H52 22P 91 038 H52A H52A H 0 0 N N N -3.249 -25.768 16.396 -6.089 1.705 0.139 H52A 22P 92 038 HO7 "HO2'" H 0 1 N N N -5.608 -33.168 21.517 -13.150 -2.527 -1.541 "HO2'" GAB 93 038 H33 H23 H 0 1 N N N -3.370 -29.766 19.913 -8.770 -1.130 -2.051 H2 GAB 94 038 H31 H4 H 0 1 N N N -0.384 -31.247 17.205 -7.336 -0.543 1.933 H4 GAB 95 038 H32 H5 H 0 1 N N N -1.235 -33.573 17.494 -9.522 -1.222 2.830 H5 GAB 96 038 H35 H61 H 0 1 N N N -3.171 -33.952 19.003 -11.340 -1.862 1.304 H6 GAB 97 038 HN10 HN31 H 0 0 N N N -0.576 -28.910 17.851 -6.614 0.071 -1.459 HN31 GAB 98 # 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 038 O1 C7 DOUB N N 1 038 O2 C4 DOUB N N 2 038 N3 C6 SING N N 3 038 N3 C7 SING N N 4 038 N3 HN3 SING N N 5 038 C4 C5 SING N N 6 038 N7 N6 SING Y N 7 038 N7 C8 DOUB Y N 8 038 C5 C6 SING N N 9 038 C5 N8 SING N N 10 038 C5 H5 SING N N 11 038 N6 N5 DOUB Y N 12 038 C6 H6 SING N N 13 038 C6 H6A SING N N 14 038 N5 N4 SING Y N 15 038 C7 C8 SING N N 16 038 N4 C8 SING Y N 17 038 N4 HN4 SING N N 18 038 N8 HN8 SING N N 19 038 N8 HN8A SING N N 20 038 N2 C3 SING N N 21 038 N2 HN2 SING N N 22 038 C3 C2 SING N N 23 038 C3 C9 SING N N 24 038 C3 H3 SING N N 25 038 C2 O3 DOUB N N 26 038 C9 C10 SING N N 27 038 C9 C11 SING N N 28 038 C9 H9 SING N N 29 038 C10 H10 SING N N 30 038 C10 H10A SING N N 31 038 C10 H10B SING N N 32 038 C11 H11 SING N N 33 038 C11 H11A SING N N 34 038 C11 H11B SING N N 35 038 N1 C1 SING N N 36 038 N1 HN1 SING N N 37 038 C1 C19 SING N N 38 038 C1 C12 SING N N 39 038 C1 H1 SING N N 40 038 C19 O4 DOUB N N 41 038 C12 C13 SING N N 42 038 C12 H12 SING N N 43 038 C12 H12A SING N N 44 038 C13 C14 SING N N 45 038 C13 C18 SING N N 46 038 C13 H13 SING N N 47 038 C14 H14 SING N N 48 038 C14 H14A SING N N 49 038 C14 H14B SING N N 50 038 C18 H18 SING N N 51 038 C18 H18A SING N N 52 038 C18 H18B SING N N 53 038 O5 C20 SING N N 54 038 O5 HO5 SING N N 55 038 O6 C29 DOUB N N 56 038 N9 C21 SING N N 57 038 N9 HN9 SING N N 58 038 C20 C21 SING N N 59 038 C20 C22 SING N N 60 038 C20 C29 SING N N 61 038 C21 H21 SING N N 62 038 C21 H21A SING N N 63 038 C22 C52 SING N N 64 038 C22 H22 SING N N 65 038 C22 H22A SING N N 66 038 C23 C24 DOUB Y N 67 038 C23 C28 SING Y N 68 038 C23 C52 SING N N 69 038 C24 C25 SING Y N 70 038 C24 H24 SING N N 71 038 C25 C26 DOUB Y N 72 038 C25 H25 SING N N 73 038 C26 C27 SING Y N 74 038 C26 H26 SING N N 75 038 C27 C28 DOUB Y N 76 038 C27 H27 SING N N 77 038 C28 H28 SING N N 78 038 C52 H52 SING N N 79 038 C52 H52A SING N N 80 038 C36 O8 DOUB N N 81 038 C36 O7 SING N N 82 038 C36 C34 SING N N 83 038 O7 HO7 SING N N 84 038 C34 C33 SING Y N 85 038 C34 C35 DOUB Y N 86 038 C33 C30 DOUB Y N 87 038 C33 H33 SING N N 88 038 C30 C31 SING Y N 89 038 C30 N10 SING N N 90 038 C31 C32 DOUB Y N 91 038 C31 H31 SING N N 92 038 C32 C35 SING Y N 93 038 C32 H32 SING N N 94 038 C35 H35 SING N N 95 038 N10 HN10 SING N N 96 038 C4 N2 SING N N 97 038 C2 N1 SING N N 98 038 C19 N9 SING N N 99 038 C29 N10 SING N N 100 # 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 038 InChI InChI 1.03 ;InChI=1S/C34H46N10O8/c1-19(2)15-25(39-30(47)26(20(3)4)40-28(45)24(35)17-36-31(48)27-41-43-44-42-27)29(46)37-18-34(52,14-13-21-9-6-5-7-10-21)33(51)38-23-12-8-11-22(16-23)32(49)50/h5-12,16,19-20,24-26,52H,13-15,17-18,35H2,1-4H3,(H,36,48)(H,37,46)(H,38,51)(H,39,47)(H,40,45)(H,49,50)(H,41,42,43,44)/t24-,25-,26-,34+/m0/s1 ; 038 InChIKey InChI 1.03 FZZOBXKGDCMGAL-NAJARDBOSA-N 038 SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]nnn1)C(C)C)C(=O)NC[C@](O)(CCc2ccccc2)C(=O)Nc3cccc(c3)C(O)=O" 038 SMILES CACTVS 3.385 "CC(C)C[CH](NC(=O)[CH](NC(=O)[CH](N)CNC(=O)c1[nH]nnn1)C(C)C)C(=O)NC[C](O)(CCc2ccccc2)C(=O)Nc3cccc(c3)C(O)=O" 038 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "CC(C)C[C@@H](C(=O)NC[C@](CCc1ccccc1)(C(=O)Nc2cccc(c2)C(=O)O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CNC(=O)c3[nH]nnn3)N" 038 SMILES "OpenEye OEToolkits" 1.7.5 "CC(C)CC(C(=O)NCC(CCc1ccccc1)(C(=O)Nc2cccc(c2)C(=O)O)O)NC(=O)C(C(C)C)NC(=O)C(CNC(=O)c3[nH]nnn3)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 038 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "3-[[(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-1,2,3,4-tetrazol-5-ylcarbonylamino)propanoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]methyl]-2-hydroxy-4-phenyl-butanoyl]amino]benzoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 038 "Create component" 2010-05-14 PDBJ 038 "Modify descriptor" 2011-06-04 RCSB 038 "Modify descriptor" 2012-01-05 RCSB #