data_BHP # _chem_comp.id BHP _chem_comp.name "(S)-5-(4-BENZYLOXY-PHENYL)-4-(7-PHENYL-HEPTANOYLAMINO)-PENTANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H37 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-12-06 _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 487.630 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BHP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1J1A _chem_comp.pdbx_subcomponent_list ? _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 BHP C9 C9 C 0 1 N N N -16.649 31.837 16.318 0.106 0.707 4.292 C9 BHP 1 BHP C8 C8 C 0 1 N N N -16.669 31.982 14.792 -0.797 0.051 5.338 C8 BHP 2 BHP C7 C7 C 0 1 N N N -17.592 33.109 14.338 -1.027 1.025 6.496 C7 BHP 3 BHP C6 C6 C 0 1 Y N N -19.072 32.679 14.185 -1.916 0.379 7.526 C6 BHP 4 BHP C1 C1 C 0 1 Y N N -19.994 32.748 15.299 -1.360 -0.353 8.558 C1 BHP 5 BHP C5 C5 C 0 1 Y N N -19.603 32.187 12.945 -3.288 0.524 7.443 C5 BHP 6 BHP C2 C2 C 0 1 Y N N -21.358 32.341 15.177 -2.176 -0.946 9.503 C2 BHP 7 BHP C4 C4 C 0 1 Y N N -20.970 31.779 12.820 -4.105 -0.071 8.386 C4 BHP 8 BHP C3 C3 C 0 1 Y N N -21.834 31.861 13.937 -3.548 -0.805 9.417 C3 BHP 9 BHP C13 C13 C 0 1 N N N -14.824 28.210 17.837 2.358 0.062 -0.100 C13 BHP 10 BHP O1 O1 O 0 1 N N N -14.069 28.008 16.877 2.768 1.190 0.074 O1 BHP 11 BHP C12 C12 C 0 1 N N N -14.651 29.449 18.670 1.469 -0.583 0.930 C12 BHP 12 BHP C11 C11 C 0 1 N N N -15.627 30.569 18.243 1.239 0.390 2.088 C11 BHP 13 BHP C10 C10 C 0 1 N N N -15.696 30.735 16.717 0.336 -0.265 3.134 C10 BHP 14 BHP N N N 0 1 N N N -15.820 27.397 18.195 2.698 -0.613 -1.215 N BHP 15 BHP C14 C14 C 0 1 N N S -16.013 26.214 17.392 3.563 0.014 -2.217 C14 BHP 16 BHP C15 C15 C 0 1 N N N -17.490 26.174 16.967 3.222 -0.535 -3.603 C15 BHP 17 BHP C16 C16 C 0 1 Y N N -17.604 26.892 15.655 1.780 -0.232 -3.923 C16 BHP 18 BHP C17 C17 C 0 1 Y N N -17.047 26.284 14.525 1.449 0.946 -4.564 C17 BHP 19 BHP C18 C18 C 0 1 Y N N -17.081 26.865 13.287 0.128 1.226 -4.857 C18 BHP 20 BHP C21 C21 C 0 1 Y N N -18.232 28.172 15.503 0.793 -1.137 -3.580 C21 BHP 21 BHP C20 C20 C 0 1 Y N N -18.282 28.802 14.207 -0.529 -0.859 -3.866 C20 BHP 22 BHP C19 C19 C 0 1 Y N N -17.689 28.125 13.091 -0.864 0.323 -4.509 C19 BHP 23 BHP O2 O2 O 0 1 N N N -17.665 28.626 11.784 -2.164 0.596 -4.797 O2 BHP 24 BHP C29 C29 C 0 1 N N N -15.559 24.937 18.115 5.027 -0.292 -1.892 C29 BHP 25 BHP C30 C30 C 0 1 N N N -15.678 23.674 17.230 5.368 0.258 -0.507 C30 BHP 26 BHP C31 C31 C 0 1 N N N -14.525 23.634 16.205 6.809 -0.044 -0.187 C31 BHP 27 BHP O3 O3 O 0 1 N N N -13.406 24.131 16.513 7.493 -0.640 -0.986 O3 BHP 28 BHP O4T O4T O 0 1 N N N -14.740 23.125 15.080 7.334 0.346 0.984 O4T BHP 29 BHP C22 C22 C 0 1 N N N -18.838 29.278 11.282 -2.934 -0.508 -4.320 C22 BHP 30 BHP C23 C23 C 0 1 Y N N -18.630 30.130 10.027 -4.393 -0.267 -4.610 C23 BHP 31 BHP C24 C24 C 0 1 Y N N -19.273 29.746 8.819 -4.941 -0.698 -5.804 C24 BHP 32 BHP C28 C28 C 0 1 Y N N -17.779 31.308 10.040 -5.185 0.380 -3.681 C28 BHP 33 BHP C25 C25 C 0 1 Y N N -19.107 30.482 7.637 -6.279 -0.476 -6.070 C25 BHP 34 BHP C27 C27 C 0 1 Y N N -17.595 32.072 8.849 -6.522 0.606 -3.949 C27 BHP 35 BHP C26 C26 C 0 1 Y N N -18.258 31.654 7.653 -7.070 0.175 -5.143 C26 BHP 36 BHP H91 1H9 H 0 1 N N N -16.411 32.800 16.827 1.062 0.963 4.747 H91 BHP 37 BHP H92 2H9 H 0 1 N N N -17.670 31.679 16.737 -0.371 1.612 3.916 H92 BHP 38 BHP H81 1H8 H 0 1 N N N -15.639 32.112 14.384 -1.754 -0.204 4.883 H81 BHP 39 BHP H82 2H8 H 0 1 N N N -16.932 31.018 14.297 -0.320 -0.853 5.714 H82 BHP 40 BHP H71 1H7 H 0 1 N N N -17.506 33.986 15.020 -0.070 1.281 6.951 H71 BHP 41 BHP H72 2H7 H 0 1 N N N -17.216 33.568 13.394 -1.504 1.930 6.120 H72 BHP 42 BHP H1 H1 H 0 1 N N N -19.644 33.124 16.275 -0.287 -0.463 8.625 H1 BHP 43 BHP H5 H5 H 0 1 N N N -18.942 32.120 12.064 -3.723 1.097 6.638 H5 BHP 44 BHP H2 H2 H 0 1 N N N -22.043 32.397 16.039 -1.741 -1.519 10.308 H2 BHP 45 BHP H4 H4 H 0 1 N N N -21.358 31.400 11.859 -5.177 0.037 8.319 H4 BHP 46 BHP H3 H3 H 0 1 N N N -22.887 31.548 13.840 -4.186 -1.269 10.155 H3 BHP 47 BHP H121 1H12 H 0 0 N N N -14.743 29.222 19.757 0.512 -0.839 0.475 H121 BHP 48 BHP H122 2H12 H 0 0 N N N -13.594 29.804 18.654 1.946 -1.488 1.306 H122 BHP 49 BHP H111 1H11 H 0 0 N N N -16.641 30.404 18.675 2.196 0.645 2.543 H111 BHP 50 BHP H112 2H11 H 0 0 N N N -15.374 31.533 18.741 0.762 1.295 1.712 H112 BHP 51 BHP H101 1H10 H 0 0 N N N -15.952 29.773 16.214 -0.620 -0.521 2.679 H101 BHP 52 BHP H102 2H10 H 0 0 N N N -14.683 30.894 16.279 0.813 -1.170 3.510 H102 BHP 53 BHP H H H 0 1 N N N -16.381 27.655 19.006 2.371 -1.515 -1.354 H BHP 54 BHP H14 H14 H 0 1 N N N -15.369 26.259 16.482 3.408 1.093 -2.206 H14 BHP 55 BHP H151 1H15 H 0 0 N N N -17.903 25.139 16.932 3.865 -0.068 -4.348 H151 BHP 56 BHP H152 2H15 H 0 0 N N N -18.176 26.580 17.745 3.377 -1.614 -3.614 H152 BHP 57 BHP H17 H17 H 0 1 N N N -16.557 25.299 14.614 2.223 1.649 -4.834 H17 BHP 58 BHP H18 H18 H 0 1 N N N -16.618 26.318 12.447 -0.129 2.148 -5.357 H18 BHP 59 BHP H21 H21 H 0 1 N N N -18.675 28.670 16.381 1.054 -2.058 -3.080 H21 BHP 60 BHP H20 H20 H 0 1 N N N -18.765 29.784 14.071 -1.301 -1.564 -3.594 H20 BHP 61 BHP H291 1H29 H 0 0 N N N -14.523 25.049 18.513 5.670 0.174 -2.638 H291 BHP 62 BHP H292 2H29 H 0 0 N N N -16.108 24.804 19.076 5.182 -1.371 -1.903 H292 BHP 63 BHP H301 1H30 H 0 0 N N N -15.727 22.741 17.838 4.725 -0.209 0.238 H301 BHP 64 BHP H302 2H30 H 0 0 N N N -16.676 23.601 16.738 5.213 1.337 -0.496 H302 BHP 65 BHP HXT HXT H 0 1 N N N -14.030 23.100 14.449 8.258 0.152 1.189 HXT BHP 66 BHP H221 1H22 H 0 0 N N N -19.645 28.529 11.106 -2.610 -1.420 -4.822 H221 BHP 67 BHP H222 2H22 H 0 0 N N N -19.308 29.890 12.086 -2.790 -0.614 -3.245 H222 BHP 68 BHP H24 H24 H 0 1 N N N -19.918 28.852 8.798 -4.323 -1.208 -6.529 H24 BHP 69 BHP H28 H28 H 0 1 N N N -17.267 31.625 10.963 -4.757 0.717 -2.748 H28 BHP 70 BHP H25 H25 H 0 1 N N N -19.627 30.149 6.723 -6.707 -0.813 -7.003 H25 BHP 71 BHP H27 H27 H 0 1 N N N -16.952 32.968 8.852 -7.139 1.116 -3.224 H27 BHP 72 BHP H26 H26 H 0 1 N N N -18.112 32.242 6.731 -8.115 0.349 -5.351 H26 BHP 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 BHP C9 C8 SING N N 1 BHP C9 C10 SING N N 2 BHP C9 H91 SING N N 3 BHP C9 H92 SING N N 4 BHP C8 C7 SING N N 5 BHP C8 H81 SING N N 6 BHP C8 H82 SING N N 7 BHP C7 C6 SING N N 8 BHP C7 H71 SING N N 9 BHP C7 H72 SING N N 10 BHP C6 C1 DOUB Y N 11 BHP C6 C5 SING Y N 12 BHP C1 C2 SING Y N 13 BHP C1 H1 SING N N 14 BHP C5 C4 DOUB Y N 15 BHP C5 H5 SING N N 16 BHP C2 C3 DOUB Y N 17 BHP C2 H2 SING N N 18 BHP C4 C3 SING Y N 19 BHP C4 H4 SING N N 20 BHP C3 H3 SING N N 21 BHP C13 O1 DOUB N N 22 BHP C13 C12 SING N N 23 BHP C13 N SING N N 24 BHP C12 C11 SING N N 25 BHP C12 H121 SING N N 26 BHP C12 H122 SING N N 27 BHP C11 C10 SING N N 28 BHP C11 H111 SING N N 29 BHP C11 H112 SING N N 30 BHP C10 H101 SING N N 31 BHP C10 H102 SING N N 32 BHP N C14 SING N N 33 BHP N H SING N N 34 BHP C14 C15 SING N N 35 BHP C14 C29 SING N N 36 BHP C14 H14 SING N N 37 BHP C15 C16 SING N N 38 BHP C15 H151 SING N N 39 BHP C15 H152 SING N N 40 BHP C16 C17 DOUB Y N 41 BHP C16 C21 SING Y N 42 BHP C17 C18 SING Y N 43 BHP C17 H17 SING N N 44 BHP C18 C19 DOUB Y N 45 BHP C18 H18 SING N N 46 BHP C21 C20 DOUB Y N 47 BHP C21 H21 SING N N 48 BHP C20 C19 SING Y N 49 BHP C20 H20 SING N N 50 BHP C19 O2 SING N N 51 BHP O2 C22 SING N N 52 BHP C29 C30 SING N N 53 BHP C29 H291 SING N N 54 BHP C29 H292 SING N N 55 BHP C30 C31 SING N N 56 BHP C30 H301 SING N N 57 BHP C30 H302 SING N N 58 BHP C31 O3 DOUB N N 59 BHP C31 O4T SING N N 60 BHP O4T HXT SING N N 61 BHP C22 C23 SING N N 62 BHP C22 H221 SING N N 63 BHP C22 H222 SING N N 64 BHP C23 C24 DOUB Y N 65 BHP C23 C28 SING Y N 66 BHP C24 C25 SING Y N 67 BHP C24 H24 SING N N 68 BHP C28 C27 DOUB Y N 69 BHP C28 H28 SING N N 70 BHP C25 C26 DOUB Y N 71 BHP C25 H25 SING N N 72 BHP C27 C26 SING Y N 73 BHP C27 H27 SING N N 74 BHP C26 H26 SING N N 75 # 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 BHP SMILES ACDLabs 10.04 "O=C(O)CCC(NC(=O)CCCCCCc1ccccc1)Cc3ccc(OCc2ccccc2)cc3" BHP SMILES_CANONICAL CACTVS 3.341 "OC(=O)CC[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCCc3ccccc3" BHP SMILES CACTVS 3.341 "OC(=O)CC[CH](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCCc3ccccc3" BHP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CCCCCCC(=O)N[C@@H](CCC(=O)O)Cc2ccc(cc2)OCc3ccccc3" BHP SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CCCCCCC(=O)NC(CCC(=O)O)Cc2ccc(cc2)OCc3ccccc3" BHP InChI InChI 1.03 "InChI=1S/C31H37NO4/c33-30(16-10-2-1-5-11-25-12-6-3-7-13-25)32-28(19-22-31(34)35)23-26-17-20-29(21-18-26)36-24-27-14-8-4-9-15-27/h3-4,6-9,12-15,17-18,20-21,28H,1-2,5,10-11,16,19,22-24H2,(H,32,33)(H,34,35)/t28-/m0/s1" BHP InChIKey InChI 1.03 KWLUIYFCMHKLKY-NDEPHWFRSA-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 BHP "SYSTEMATIC NAME" ACDLabs 10.04 "(4S)-5-[4-(benzyloxy)phenyl]-4-[(7-phenylheptanoyl)amino]pentanoic acid" BHP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4S)-4-(7-phenylheptanoylamino)-5-(4-phenylmethoxyphenyl)pentanoic 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 BHP "Create component" 2002-12-06 RCSB BHP "Modify descriptor" 2011-06-04 RCSB #