data_RUN # _chem_comp.id RUN _chem_comp.name "2-[(1R,3S,4S)-1-BENZYL-4-[N-(BENZYLOXYCARBONYL)-L-VALYL]AMINO-3-PHENYLPENTYL]-4(5)-(2-METHYLPROPIONYL)IMIDAZOLE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C38 H46 N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms SB206343 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 638.796 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RUN _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 1HPS _chem_comp.pdbx_subcomponent_list ? _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 RUN "C1'" 'C1"' C 0 1 N N N -11.087 15.245 32.983 -1.829 0.166 7.484 "C1'" RUN 1 RUN "O1'" 'O1"' O 0 1 N N N -12.139 15.828 33.314 -1.404 -0.712 8.206 "O1'" RUN 2 RUN C2D 'C2"' C 0 1 N N N -10.163 14.628 34.037 -2.990 1.015 7.935 C2D RUN 3 RUN "C3'" 'C3"' C 0 1 N N N -10.932 13.654 34.918 -3.892 0.196 8.860 "C3'" RUN 4 RUN C4D 'C4"' C 0 1 N N N -9.559 15.792 34.829 -2.465 2.239 8.687 C4D RUN 5 RUN "N1'" "N1'" N 0 1 Y N N -11.615 15.740 30.760 -0.171 -0.294 5.665 "N1'" RUN 6 RUN "C2'" "C2'" C 0 1 Y N N -10.974 15.449 29.634 0.063 0.248 4.458 "C2'" RUN 7 RUN "N3'" "N3'" N 0 1 Y N N -9.832 14.778 29.708 -0.784 1.223 4.245 "N3'" RUN 8 RUN "C4'" "C4'" C 0 1 Y N N -9.693 14.594 30.999 -1.601 1.347 5.290 "C4'" RUN 9 RUN "C5'" "C5'" C 0 1 Y N N -10.781 15.177 31.626 -1.235 0.393 6.220 "C5'" RUN 10 RUN C1 C1 C 0 1 N N R -11.598 15.911 28.313 1.140 -0.192 3.501 C1 RUN 11 RUN C2 C2 C 0 1 N N N -10.572 16.397 27.332 0.682 0.065 2.064 C2 RUN 12 RUN C3 C3 C 0 1 N N S -9.750 17.609 27.667 -0.521 -0.822 1.745 C3 RUN 13 RUN O3 O3 O 0 1 N N N -10.280 18.752 27.016 -0.132 -2.196 1.817 O3 RUN 14 RUN C4 C4 C 0 1 N N S -8.332 17.385 27.124 -1.027 -0.509 0.336 C4 RUN 15 RUN N5 N5 N 0 1 N N N -8.266 17.568 25.665 0.039 -0.766 -0.634 N5 RUN 16 RUN C6 C6 C 0 1 N N N -8.080 16.562 24.802 0.099 -0.050 -1.775 C6 RUN 17 RUN O6 O6 O 0 1 N N N -7.939 15.397 25.190 -0.669 0.869 -1.954 O6 RUN 18 RUN C7 C7 C 0 1 N N S -8.048 16.965 23.327 1.121 -0.394 -2.827 C7 RUN 19 RUN N8 N8 N 0 1 N N N -6.707 17.036 22.791 0.707 0.170 -4.113 N8 RUN 20 RUN C9 C9 C 0 1 N N N -6.219 18.175 22.296 1.054 -0.443 -5.262 C9 RUN 21 RUN O9 O9 O 0 1 N N N -6.919 19.198 22.272 1.711 -1.465 -5.230 O9 RUN 22 RUN C10 C10 C 0 1 N N N -8.899 15.985 22.456 2.479 0.186 -2.428 C10 RUN 23 RUN C11 C11 C 0 1 N N N -8.296 14.620 22.177 3.536 -0.239 -3.448 C11 RUN 24 RUN C12 C12 C 0 1 N N N -9.267 16.629 21.134 2.390 1.713 -2.394 C12 RUN 25 RUN CA CA C 0 1 N N N -12.350 14.800 27.591 2.422 0.595 3.777 CA RUN 26 RUN C1A C1A C 0 1 Y N N -13.317 14.133 28.531 2.950 0.233 5.141 C1A RUN 27 RUN C2A C2A C 0 1 Y N N -13.101 12.805 28.916 3.840 -0.815 5.282 C2A RUN 28 RUN C3A C3A C 0 1 Y N N -13.964 12.222 29.834 4.324 -1.147 6.533 C3A RUN 29 RUN C4A C4A C 0 1 Y N N -15.025 12.961 30.355 3.920 -0.430 7.644 C4A RUN 30 RUN C5A C5A C 0 1 Y N N -15.241 14.285 29.967 3.031 0.619 7.503 C5A RUN 31 RUN C6A C6A C 0 1 Y N N -14.388 14.873 29.052 2.550 0.953 6.251 C6A RUN 32 RUN CB CB C 0 1 N N N -7.411 18.355 27.843 -2.231 -1.397 0.017 CB RUN 33 RUN C1B C1B C 0 1 Y N N -6.010 18.272 27.291 -2.730 -1.089 -1.371 C1B RUN 34 RUN C2B C2B C 0 1 Y N N -5.237 17.127 27.526 -2.225 -1.780 -2.456 C2B RUN 35 RUN C3B C3B C 0 1 Y N N -3.959 17.037 26.991 -2.682 -1.496 -3.730 C3B RUN 36 RUN C4B C4B C 0 1 Y N N -3.462 18.084 26.229 -3.644 -0.522 -3.917 C4B RUN 37 RUN C5B C5B C 0 1 Y N N -4.239 19.228 25.999 -4.150 0.167 -2.832 C5B RUN 38 RUN C6B C6B C 0 1 Y N N -5.519 19.329 26.528 -3.696 -0.118 -1.558 C6B RUN 39 RUN OC OC O 0 1 N N N -4.930 18.294 21.755 0.674 0.076 -6.444 OC RUN 40 RUN CC CC C 0 1 N N N -3.803 17.562 22.232 1.048 -0.585 -7.682 CC RUN 41 RUN C1C C1C C 0 1 Y N N -2.503 18.346 22.086 0.502 0.192 -8.852 C1C RUN 42 RUN C2C C2C C 0 1 Y N N -2.054 18.748 20.830 1.259 1.195 -9.429 C2C RUN 43 RUN C3C C3C C 0 1 Y N N -0.866 19.483 20.717 0.758 1.908 -10.502 C3C RUN 44 RUN C4C C4C C 0 1 Y N N -0.120 19.819 21.852 -0.498 1.618 -10.998 C4C RUN 45 RUN C5C C5C C 0 1 Y N N -0.575 19.412 23.102 -1.255 0.615 -10.422 C5C RUN 46 RUN C6C C6C C 0 1 Y N N -1.763 18.678 23.218 -0.752 -0.100 -9.351 C6C RUN 47 RUN "H2'" 'H2"' H 0 1 N N N -9.345 14.030 33.570 -3.561 1.340 7.065 "H2'" RUN 48 RUN "H3'1" '1H3"' H 0 0 N N N -10.259 13.204 35.685 -4.732 0.810 9.186 "H3'1" RUN 49 RUN "H3'2" '2H3"' H 0 0 N N N -11.826 14.131 35.380 -4.266 -0.675 8.324 "H3'2" RUN 50 RUN "H3'3" '3H3"' H 0 0 N N N -11.452 12.873 34.315 -3.321 -0.129 9.729 "H3'3" RUN 51 RUN "H4'1" '1H4"' H 0 0 N N N -8.886 15.342 35.596 -1.894 1.914 9.556 "H4'1" RUN 52 RUN "H4'2" '2H4"' H 0 0 N N N -9.049 16.545 34.184 -1.822 2.823 8.028 "H4'2" RUN 53 RUN "H4'3" '3H4"' H 0 0 N N N -10.326 16.474 35.262 -3.304 2.853 9.013 "H4'3" RUN 54 RUN HN1 HN1 H 0 1 N N N -12.487 16.245 30.913 0.314 -1.029 6.071 HN1 RUN 55 RUN "H4'" "H4'" H 0 1 N N N -8.842 14.062 31.459 -2.401 2.065 5.392 "H4'" RUN 56 RUN H1 H1 H 0 1 N N N -12.289 16.729 28.620 1.332 -1.257 3.635 H1 RUN 57 RUN H21 1H2 H 0 1 N N N -9.883 15.554 27.089 1.496 -0.164 1.376 H21 RUN 58 RUN H22 2H2 H 0 1 N N N -11.069 16.564 26.348 0.400 1.112 1.955 H22 RUN 59 RUN H3 H3 H 0 1 N N N -9.753 17.765 28.771 -1.315 -0.631 2.467 H3 RUN 60 RUN HO3 HO3 H 0 1 N N N -9.760 19.518 27.227 0.569 -2.322 1.164 HO3 RUN 61 RUN H4 H4 H 0 1 N N N -8.016 16.332 27.313 -1.324 0.538 0.281 H4 RUN 62 RUN HN5 HN5 H 0 1 N N N -8.357 18.476 25.209 0.703 -1.450 -0.455 HN5 RUN 63 RUN H7 H7 H 0 1 N N N -8.488 17.988 23.282 1.202 -1.478 -2.915 H7 RUN 64 RUN HN8 HN8 H 0 1 N N N -6.070 16.239 22.760 0.183 0.986 -4.139 HN8 RUN 65 RUN H10 H10 H 0 1 N N N -9.792 15.789 23.093 2.757 -0.182 -1.441 H10 RUN 66 RUN H111 1H11 H 0 0 N N N -8.903 13.920 21.555 4.504 0.174 -3.164 H111 RUN 67 RUN H112 2H11 H 0 0 N N N -7.285 14.743 21.721 3.600 -1.327 -3.472 H112 RUN 68 RUN H113 3H11 H 0 0 N N N -8.027 14.126 23.140 3.259 0.129 -4.435 H113 RUN 69 RUN H121 1H12 H 0 0 N N N -9.874 15.929 20.512 2.181 2.087 -3.397 H121 RUN 70 RUN H122 2H12 H 0 0 N N N -9.781 17.607 21.279 1.589 2.016 -1.720 H122 RUN 71 RUN H123 3H12 H 0 0 N N N -8.366 16.994 20.586 3.336 2.125 -2.042 H123 RUN 72 RUN HA1 1HA H 0 1 N N N -12.853 15.169 26.667 3.169 0.351 3.022 HA1 RUN 73 RUN HA2 2HA H 0 1 N N N -11.656 14.066 27.117 2.206 1.663 3.742 HA2 RUN 74 RUN H2A H2A H 0 1 N N N -12.260 12.224 28.500 4.156 -1.375 4.414 H2A RUN 75 RUN H3A H3A H 0 1 N N N -13.807 11.176 30.148 5.019 -1.967 6.643 H3A RUN 76 RUN H4A H4A H 0 1 N N N -15.704 12.490 31.085 4.298 -0.690 8.621 H4A RUN 77 RUN H5A H5A H 0 1 N N N -16.082 14.864 30.382 2.715 1.179 8.370 H5A RUN 78 RUN H6A H6A H 0 1 N N N -14.559 15.917 28.742 1.855 1.773 6.141 H6A RUN 79 RUN HB1 1HB H 0 1 N N N -7.805 19.397 27.813 -1.934 -2.445 0.071 HB1 RUN 80 RUN HB2 2HB H 0 1 N N N -7.429 18.200 28.947 -3.025 -1.207 0.739 HB2 RUN 81 RUN H2B H2B H 0 1 N N N -5.634 16.296 28.132 -1.473 -2.541 -2.309 H2B RUN 82 RUN H3B H3B H 0 1 N N N -3.342 16.139 27.170 -2.287 -2.036 -4.578 H3B RUN 83 RUN H4B H4B H 0 1 N N N -2.446 18.006 25.805 -4.001 -0.300 -4.912 H4B RUN 84 RUN H5B H5B H 0 1 N N N -3.838 20.058 25.394 -4.902 0.929 -2.979 H5B RUN 85 RUN H6B H6B H 0 1 N N N -6.131 20.228 26.346 -4.091 0.421 -0.710 H6B RUN 86 RUN HC1 1HC H 0 1 N N N -3.955 17.226 23.284 2.134 -0.634 -7.754 HC1 RUN 87 RUN HC2 2HC H 0 1 N N N -3.730 16.565 21.737 0.637 -1.594 -7.693 HC2 RUN 88 RUN H2C H2C H 0 1 N N N -2.635 18.485 19.930 2.241 1.421 -9.041 H2C RUN 89 RUN H3C H3C H 0 1 N N N -0.513 19.801 19.721 1.349 2.691 -10.952 H3C RUN 90 RUN H4C H4C H 0 1 N N N 0.814 20.397 21.762 -0.890 2.176 -11.836 H4C RUN 91 RUN H5C H5C H 0 1 N N N 0.006 19.671 24.002 -2.237 0.389 -10.809 H5C RUN 92 RUN H6C H6C H 0 1 N N N -2.119 18.358 24.211 -1.343 -0.884 -8.901 H6C RUN 93 # # 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 RUN "C1'" "O1'" DOUB N N 1 RUN "C1'" C2D SING N N 2 RUN "C1'" "C5'" SING N N 3 RUN C2D "C3'" SING N N 4 RUN C2D C4D SING N N 5 RUN C2D "H2'" SING N N 6 RUN "C3'" "H3'1" SING N N 7 RUN "C3'" "H3'2" SING N N 8 RUN "C3'" "H3'3" SING N N 9 RUN C4D "H4'1" SING N N 10 RUN C4D "H4'2" SING N N 11 RUN C4D "H4'3" SING N N 12 RUN "N1'" "C2'" SING Y N 13 RUN "N1'" "C5'" SING Y N 14 RUN "N1'" HN1 SING N N 15 RUN "C2'" "N3'" DOUB Y N 16 RUN "C2'" C1 SING N N 17 RUN "N3'" "C4'" SING Y N 18 RUN "C4'" "C5'" DOUB Y N 19 RUN "C4'" "H4'" SING N N 20 RUN C1 C2 SING N N 21 RUN C1 CA SING N N 22 RUN C1 H1 SING N N 23 RUN C2 C3 SING N N 24 RUN C2 H21 SING N N 25 RUN C2 H22 SING N N 26 RUN C3 O3 SING N N 27 RUN C3 C4 SING N N 28 RUN C3 H3 SING N N 29 RUN O3 HO3 SING N N 30 RUN C4 N5 SING N N 31 RUN C4 CB SING N N 32 RUN C4 H4 SING N N 33 RUN N5 C6 SING N N 34 RUN N5 HN5 SING N N 35 RUN C6 O6 DOUB N N 36 RUN C6 C7 SING N N 37 RUN C7 N8 SING N N 38 RUN C7 C10 SING N N 39 RUN C7 H7 SING N N 40 RUN N8 C9 SING N N 41 RUN N8 HN8 SING N N 42 RUN C9 O9 DOUB N N 43 RUN C9 OC SING N N 44 RUN C10 C11 SING N N 45 RUN C10 C12 SING N N 46 RUN C10 H10 SING N N 47 RUN C11 H111 SING N N 48 RUN C11 H112 SING N N 49 RUN C11 H113 SING N N 50 RUN C12 H121 SING N N 51 RUN C12 H122 SING N N 52 RUN C12 H123 SING N N 53 RUN CA C1A SING N N 54 RUN CA HA1 SING N N 55 RUN CA HA2 SING N N 56 RUN C1A C2A DOUB Y N 57 RUN C1A C6A SING Y N 58 RUN C2A C3A SING Y N 59 RUN C2A H2A SING N N 60 RUN C3A C4A DOUB Y N 61 RUN C3A H3A SING N N 62 RUN C4A C5A SING Y N 63 RUN C4A H4A SING N N 64 RUN C5A C6A DOUB Y N 65 RUN C5A H5A SING N N 66 RUN C6A H6A SING N N 67 RUN CB C1B SING N N 68 RUN CB HB1 SING N N 69 RUN CB HB2 SING N N 70 RUN C1B C2B DOUB Y N 71 RUN C1B C6B SING Y N 72 RUN C2B C3B SING Y N 73 RUN C2B H2B SING N N 74 RUN C3B C4B DOUB Y N 75 RUN C3B H3B SING N N 76 RUN C4B C5B SING Y N 77 RUN C4B H4B SING N N 78 RUN C5B C6B DOUB Y N 79 RUN C5B H5B SING N N 80 RUN C6B H6B SING N N 81 RUN OC CC SING N N 82 RUN CC C1C SING N N 83 RUN CC HC1 SING N N 84 RUN CC HC2 SING N N 85 RUN C1C C2C DOUB Y N 86 RUN C1C C6C SING Y N 87 RUN C2C C3C SING Y N 88 RUN C2C H2C SING N N 89 RUN C3C C4C DOUB Y N 90 RUN C3C H3C SING N N 91 RUN C4C C5C SING Y N 92 RUN C4C H4C SING N N 93 RUN C5C C6C DOUB Y N 94 RUN C5C H5C SING N N 95 RUN C6C H6C SING N N 96 # # 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 RUN SMILES ACDLabs 10.04 "O=C(OCc1ccccc1)NC(C(=O)NC(C(O)CC(c2ncc(n2)C(=O)C(C)C)Cc3ccccc3)Cc4ccccc4)C(C)C" RUN SMILES_CANONICAL CACTVS 3.341 "CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@@H](Cc3ccccc3)c4[nH]c(cn4)C(=O)C(C)C" RUN SMILES CACTVS 3.341 "CC(C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](Cc2ccccc2)[CH](O)C[CH](Cc3ccccc3)c4[nH]c(cn4)C(=O)C(C)C" RUN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](C[C@@H](Cc2ccccc2)c3[nH]c(cn3)C(=O)C(C)C)O)NC(=O)OCc4ccccc4" RUN SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)C(C(=O)NC(Cc1ccccc1)C(CC(Cc2ccccc2)c3[nH]c(cn3)C(=O)C(C)C)O)NC(=O)OCc4ccccc4" RUN InChI InChI 1.03 "InChI=1S/C38H46N4O5/c1-25(2)34(42-38(46)47-24-29-18-12-7-13-19-29)37(45)41-31(21-28-16-10-6-11-17-28)33(43)22-30(20-27-14-8-5-9-15-27)36-39-23-32(40-36)35(44)26(3)4/h5-19,23,25-26,30-31,33-34,43H,20-22,24H2,1-4H3,(H,39,40)(H,41,45)(H,42,46)/t30-,31+,33+,34+/m1/s1" RUN InChIKey InChI 1.03 RQAVEWKEUKIFLD-LVPKLHHISA-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 RUN "SYSTEMATIC NAME" ACDLabs 10.04 "N-{(1S,2S,4R)-1-benzyl-2-hydroxy-4-[5-(2-methylpropanoyl)-1H-imidazol-2-yl]-5-phenylpentyl}-N~2~-[(benzyloxy)carbonyl]-L-valinamide" RUN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "phenylmethyl N-[(2S)-1-[[(2S,3S,5R)-3-hydroxy-5-[4-(2-methylpropanoyl)-3H-imidazol-2-yl]-1,6-diphenyl-hexan-2-yl]amino]-3-methyl-1-oxo-butan-2-yl]carbamate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RUN "Create component" 1999-07-08 PDBJ RUN "Modify descriptor" 2011-06-04 RCSB RUN "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id RUN _pdbx_chem_comp_synonyms.name SB206343 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##