data_AB2 # _chem_comp.id AB2 _chem_comp.name "[1-((1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL)-1H-1,2,3-TRIAZOL-4-YL]METHYL (1R,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YLCARBAMATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H41 N5 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-06-08 _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 663.784 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AB2 _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 1ZP8 _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 AB2 C1 C1 C 0 1 N N N -6.618 16.243 18.149 -5.323 5.748 -1.361 C1 AB2 1 AB2 O1 O1 O 0 1 N N N -7.726 16.906 18.755 -4.948 4.704 -2.262 O1 AB2 2 AB2 C2 C2 C 0 1 Y N N -7.986 16.702 20.079 -5.147 3.530 -1.607 C2 AB2 3 AB2 C3 C3 C 0 1 Y N N -9.278 16.893 20.562 -4.866 2.326 -2.237 C3 AB2 4 AB2 C4 C4 C 0 1 Y N N -9.541 16.605 21.912 -5.069 1.134 -1.569 C4 AB2 5 AB2 C5 C5 C 0 1 Y N N -8.499 16.218 22.720 -5.552 1.140 -0.273 C5 AB2 6 AB2 C6 C6 C 0 1 Y N N -7.190 16.085 22.257 -5.832 2.338 0.357 C6 AB2 7 AB2 C7 C7 C 0 1 Y N N -6.932 16.313 20.898 -5.625 3.533 -0.304 C7 AB2 8 AB2 S1 S1 S 0 1 N N N -8.806 15.902 24.431 -5.809 -0.382 0.577 S1 AB2 9 AB2 O2 O2 O 0 1 N N N -10.013 15.157 24.362 -5.956 -1.369 -0.435 O2 AB2 10 AB2 O3 O3 O 0 1 N N N -7.779 15.005 24.874 -6.760 -0.100 1.595 O3 AB2 11 AB2 N1 N1 N 0 1 N N N -8.707 17.423 25.258 -4.401 -0.753 1.366 N1 AB2 12 AB2 C8 C8 C 0 1 N N N -7.503 18.078 25.723 -4.131 -0.183 2.688 C8 AB2 13 AB2 C9 C9 C 0 1 N N N -6.632 17.513 26.854 -4.591 -1.162 3.770 C9 AB2 14 AB2 C10 C10 C 0 1 N N N -5.647 16.409 26.439 -3.732 -2.426 3.712 C10 AB2 15 AB2 C11 C11 C 0 1 N N N -6.187 18.491 27.938 -4.445 -0.508 5.145 C11 AB2 16 AB2 C12 C12 C 0 1 N N N -9.959 17.973 25.798 -3.427 -1.651 0.742 C12 AB2 17 AB2 C13 C13 C 0 1 N N R -10.164 17.875 27.344 -2.379 -0.826 -0.008 C13 AB2 18 AB2 O4 O4 O 0 1 N N N -11.150 18.772 27.764 -1.618 -0.060 0.927 O4 AB2 19 AB2 C14 C14 C 0 1 N N S -10.492 16.391 27.745 -1.447 -1.763 -0.778 C14 AB2 20 AB2 C15 C15 C 0 1 N N N -12.024 16.051 27.622 -0.670 -2.635 0.211 C15 AB2 21 AB2 C16 C16 C 0 1 Y N N -12.211 14.549 27.850 0.127 -3.666 -0.547 C16 AB2 22 AB2 C17 C17 C 0 1 Y N N -12.022 13.672 26.781 1.458 -3.433 -0.839 C17 AB2 23 AB2 C18 C18 C 0 1 Y N N -12.138 12.310 27.034 2.189 -4.378 -1.534 C18 AB2 24 AB2 C19 C19 C 0 1 Y N N -12.532 11.907 28.300 1.589 -5.556 -1.937 C19 AB2 25 AB2 C20 C20 C 0 1 Y N N -12.767 12.766 29.363 0.258 -5.790 -1.645 C20 AB2 26 AB2 C21 C21 C 0 1 Y N N -12.596 14.133 29.113 -0.472 -4.846 -0.946 C21 AB2 27 AB2 N2 N2 N 0 1 Y N N -9.894 16.096 29.047 -0.507 -0.971 -1.574 N2 AB2 28 AB2 C22 C22 C 0 1 Y N N -10.387 16.298 30.309 0.664 -0.453 -1.135 C22 AB2 29 AB2 C23 C23 C 0 1 Y N N -9.417 15.880 31.197 1.207 0.199 -2.189 C23 AB2 30 AB2 C24 C24 C 0 1 N N N -9.535 15.877 32.690 2.515 0.946 -2.211 C24 AB2 31 AB2 O5 O5 O 0 1 N N N -10.831 15.383 33.004 3.138 0.870 -0.901 O5 AB2 32 AB2 C25 C25 C 0 1 N N N -11.387 15.369 34.231 4.324 1.469 -0.684 C25 AB2 33 AB2 O6 O6 O 0 1 N N N -11.467 16.404 34.858 4.873 2.074 -1.583 O6 AB2 34 AB2 N3 N3 N 0 1 N N N -11.816 14.165 34.674 4.902 1.398 0.532 N3 AB2 35 AB2 C26 C26 C 0 1 N N R -13.049 13.442 34.243 6.192 2.050 0.769 C26 AB2 36 AB2 C27 C27 C 0 1 N N R -13.445 13.640 32.752 6.371 2.353 2.272 C27 AB2 37 AB2 O7 O7 O 0 1 N N N -14.320 14.716 32.426 7.161 3.528 2.462 O7 AB2 38 AB2 C28 C28 C 0 1 N N N -13.890 12.251 32.317 7.115 1.098 2.776 C28 AB2 39 AB2 C29 C29 C 0 1 Y N N -13.172 11.274 33.255 7.857 0.566 1.568 C29 AB2 40 AB2 C30 C30 C 0 1 Y N N -12.954 9.903 33.156 8.913 -0.327 1.486 C30 AB2 41 AB2 C31 C31 C 0 1 Y N N -12.261 9.224 34.164 9.437 -0.671 0.255 C31 AB2 42 AB2 C32 C32 C 0 1 Y N N -11.783 9.936 35.252 8.906 -0.124 -0.898 C32 AB2 43 AB2 C33 C33 C 0 1 Y N N -11.958 11.303 35.321 7.853 0.766 -0.818 C33 AB2 44 AB2 C34 C34 C 0 1 Y N N -12.689 11.976 34.352 7.327 1.114 0.413 C34 AB2 45 AB2 N4 N4 N 0 1 Y N N -8.391 15.364 30.470 0.353 0.050 -3.209 N4 AB2 46 AB2 N5 N5 N 0 1 Y N N -8.666 15.549 29.218 -0.649 -0.653 -2.813 N5 AB2 47 AB2 H11 1H1 H 0 1 N N N -6.451 15.277 18.649 -5.181 6.714 -1.845 H11 AB2 48 AB2 H12 2H1 H 0 1 N N N -5.718 16.868 18.248 -6.372 5.631 -1.086 H12 AB2 49 AB2 H13A 3H1 H 0 0 N N N -6.830 16.072 17.083 -4.704 5.695 -0.466 H13A AB2 50 AB2 H3 H3 H 0 1 N N N -10.061 17.255 19.913 -4.490 2.321 -3.249 H3 AB2 51 AB2 H4 H4 H 0 1 N N N -10.543 16.686 22.307 -4.851 0.197 -2.059 H4 AB2 52 AB2 H6 H6 H 0 1 N N N -6.392 15.812 22.931 -6.210 2.340 1.369 H6 AB2 53 AB2 H7 H7 H 0 1 N N N -5.937 16.189 20.496 -5.845 4.469 0.188 H7 AB2 54 AB2 H81 1H8 H 0 1 N N N -7.901 18.998 26.176 -3.061 -0.002 2.793 H81 AB2 55 AB2 H82 2H8 H 0 1 N N N -6.842 18.125 24.845 -4.671 0.758 2.795 H82 AB2 56 AB2 H9 H9 H 0 1 N N N -7.359 16.935 27.444 -5.636 -1.424 3.602 H9 AB2 57 AB2 H101 1H10 H 0 0 N N N -6.102 15.424 26.623 -2.679 -2.154 3.787 H101 AB2 58 AB2 H102 2H10 H 0 0 N N N -4.723 16.502 27.028 -3.998 -3.084 4.540 H102 AB2 59 AB2 H103 3H10 H 0 0 N N N -5.412 16.510 25.369 -3.908 -2.942 2.768 H103 AB2 60 AB2 H111 1H11 H 0 0 N N N -6.939 19.286 28.045 -5.057 0.393 5.186 H111 AB2 61 AB2 H112 2H11 H 0 0 N N N -5.221 18.935 27.656 -4.773 -1.205 5.916 H112 AB2 62 AB2 H113 3H11 H 0 0 N N N -6.080 17.956 28.893 -3.400 -0.245 5.313 H113 AB2 63 AB2 H121 1H12 H 0 0 N N N -10.760 17.361 25.358 -2.937 -2.247 1.512 H121 AB2 64 AB2 H122 2H12 H 0 0 N N N -9.982 19.041 25.536 -3.938 -2.312 0.042 H122 AB2 65 AB2 H13 H13 H 0 1 N N N -9.234 18.159 27.859 -2.878 -0.155 -0.707 H13 AB2 66 AB2 HO4 HO4 H 0 1 N N N -11.023 18.976 28.683 -1.194 -0.690 1.526 HO4 AB2 67 AB2 H14 H14 H 0 1 N N N -10.029 15.706 27.020 -2.036 -2.400 -1.438 H14 AB2 68 AB2 H151 1H15 H 0 0 N N N -12.391 16.327 26.622 0.006 -2.010 0.793 H151 AB2 69 AB2 H152 2H15 H 0 0 N N N -12.592 16.615 28.376 -1.369 -3.137 0.880 H152 AB2 70 AB2 H17 H17 H 0 1 N N N -11.793 14.039 25.791 1.927 -2.512 -0.524 H17 AB2 71 AB2 H18 H18 H 0 1 N N N -11.926 11.584 26.263 3.229 -4.196 -1.762 H18 AB2 72 AB2 H19 H19 H 0 1 N N N -12.665 10.849 28.471 2.160 -6.295 -2.481 H19 AB2 73 AB2 H20 H20 H 0 1 N N N -13.067 12.399 30.334 -0.211 -6.710 -1.960 H20 AB2 74 AB2 H21 H21 H 0 1 N N N -12.763 14.856 29.898 -1.511 -5.029 -0.718 H21 AB2 75 AB2 H22 H22 H 0 1 N N N -11.354 16.708 30.562 1.080 -0.541 -0.142 H22 AB2 76 AB2 H241 1H24 H 0 0 N N N -9.393 16.890 33.096 3.176 0.500 -2.954 H241 AB2 77 AB2 H242 2H24 H 0 0 N N N -8.763 15.231 33.133 2.334 1.990 -2.467 H242 AB2 78 AB2 HN3 HN3 H 0 1 N N N -11.248 13.712 35.362 4.463 0.916 1.250 HN3 AB2 79 AB2 H26 H26 H 0 1 N N N -13.883 13.810 34.859 6.263 2.969 0.187 H26 AB2 80 AB2 H27 H27 H 0 1 N N N -12.590 14.013 32.170 5.404 2.454 2.764 H27 AB2 81 AB2 HO7 HO7 H 0 1 N N N -14.515 15.215 33.210 7.236 3.663 3.417 HO7 AB2 82 AB2 H281 1H28 H 0 0 N N N -13.641 12.058 31.263 7.819 1.367 3.564 H281 AB2 83 AB2 H282 2H28 H 0 0 N N N -14.981 12.146 32.405 6.404 0.357 3.139 H282 AB2 84 AB2 H30 H30 H 0 1 N N N -13.321 9.361 32.297 9.328 -0.754 2.386 H30 AB2 85 AB2 H31 H31 H 0 1 N N N -12.101 8.158 34.095 10.260 -1.367 0.194 H31 AB2 86 AB2 H32 H32 H 0 1 N N N -11.271 9.419 36.050 9.315 -0.392 -1.861 H32 AB2 87 AB2 H33 H33 H 0 1 N N N -11.521 11.856 36.139 7.439 1.193 -1.719 H33 AB2 88 # 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 AB2 C1 O1 SING N N 1 AB2 C1 H11 SING N N 2 AB2 C1 H12 SING N N 3 AB2 C1 H13A SING N N 4 AB2 O1 C2 SING N N 5 AB2 C2 C3 DOUB Y N 6 AB2 C2 C7 SING Y N 7 AB2 C3 C4 SING Y N 8 AB2 C3 H3 SING N N 9 AB2 C4 C5 DOUB Y N 10 AB2 C4 H4 SING N N 11 AB2 C5 C6 SING Y N 12 AB2 C5 S1 SING N N 13 AB2 C6 C7 DOUB Y N 14 AB2 C6 H6 SING N N 15 AB2 C7 H7 SING N N 16 AB2 S1 O2 DOUB N N 17 AB2 S1 O3 DOUB N N 18 AB2 S1 N1 SING N N 19 AB2 N1 C8 SING N N 20 AB2 N1 C12 SING N N 21 AB2 C8 C9 SING N N 22 AB2 C8 H81 SING N N 23 AB2 C8 H82 SING N N 24 AB2 C9 C10 SING N N 25 AB2 C9 C11 SING N N 26 AB2 C9 H9 SING N N 27 AB2 C10 H101 SING N N 28 AB2 C10 H102 SING N N 29 AB2 C10 H103 SING N N 30 AB2 C11 H111 SING N N 31 AB2 C11 H112 SING N N 32 AB2 C11 H113 SING N N 33 AB2 C12 C13 SING N N 34 AB2 C12 H121 SING N N 35 AB2 C12 H122 SING N N 36 AB2 C13 O4 SING N N 37 AB2 C13 C14 SING N N 38 AB2 C13 H13 SING N N 39 AB2 O4 HO4 SING N N 40 AB2 C14 C15 SING N N 41 AB2 C14 N2 SING N N 42 AB2 C14 H14 SING N N 43 AB2 C15 C16 SING N N 44 AB2 C15 H151 SING N N 45 AB2 C15 H152 SING N N 46 AB2 C16 C17 DOUB Y N 47 AB2 C16 C21 SING Y N 48 AB2 C17 C18 SING Y N 49 AB2 C17 H17 SING N N 50 AB2 C18 C19 DOUB Y N 51 AB2 C18 H18 SING N N 52 AB2 C19 C20 SING Y N 53 AB2 C19 H19 SING N N 54 AB2 C20 C21 DOUB Y N 55 AB2 C20 H20 SING N N 56 AB2 C21 H21 SING N N 57 AB2 N2 C22 SING Y N 58 AB2 N2 N5 SING Y N 59 AB2 C22 C23 DOUB Y N 60 AB2 C22 H22 SING N N 61 AB2 C23 C24 SING N N 62 AB2 C23 N4 SING Y N 63 AB2 C24 O5 SING N N 64 AB2 C24 H241 SING N N 65 AB2 C24 H242 SING N N 66 AB2 O5 C25 SING N N 67 AB2 C25 O6 DOUB N N 68 AB2 C25 N3 SING N N 69 AB2 N3 C26 SING N N 70 AB2 N3 HN3 SING N N 71 AB2 C26 C27 SING N N 72 AB2 C26 C34 SING N N 73 AB2 C26 H26 SING N N 74 AB2 C27 O7 SING N N 75 AB2 C27 C28 SING N N 76 AB2 C27 H27 SING N N 77 AB2 O7 HO7 SING N N 78 AB2 C28 C29 SING N N 79 AB2 C28 H281 SING N N 80 AB2 C28 H282 SING N N 81 AB2 C29 C30 DOUB Y N 82 AB2 C29 C34 SING Y N 83 AB2 C30 C31 SING Y N 84 AB2 C30 H30 SING N N 85 AB2 C31 C32 DOUB Y N 86 AB2 C31 H31 SING N N 87 AB2 C32 C33 SING Y N 88 AB2 C32 H32 SING N N 89 AB2 C33 C34 DOUB Y N 90 AB2 C33 H33 SING N N 91 AB2 N4 N5 DOUB Y N 92 # 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 AB2 SMILES ACDLabs 10.04 "O=S(=O)(c1ccc(OC)cc1)N(CC(C)C)CC(O)C(n2nnc(c2)COC(=O)NC4c3ccccc3CC4O)Cc5ccccc5" AB2 SMILES_CANONICAL CACTVS 3.341 "COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)n3cc(COC(=O)N[C@H]4[C@H](O)Cc5ccccc45)nn3" AB2 SMILES CACTVS 3.341 "COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)n3cc(COC(=O)N[CH]4[CH](O)Cc5ccccc45)nn3" AB2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)CN(C[C@H]([C@H](Cc1ccccc1)n2cc(nn2)COC(=O)N[C@@H]3c4ccccc4C[C@H]3O)O)S(=O)(=O)c5ccc(cc5)OC" AB2 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CN(CC(C(Cc1ccccc1)n2cc(nn2)COC(=O)NC3c4ccccc4CC3O)O)S(=O)(=O)c5ccc(cc5)OC" AB2 InChI InChI 1.03 "InChI=1S/C34H41N5O7S/c1-23(2)19-38(47(43,44)28-15-13-27(45-3)14-16-28)21-32(41)30(17-24-9-5-4-6-10-24)39-20-26(36-37-39)22-46-34(42)35-33-29-12-8-7-11-25(29)18-31(33)40/h4-16,20,23,30-33,40-41H,17-19,21-22H2,1-3H3,(H,35,42)/t30-,31+,32+,33+/m0/s1" AB2 InChIKey InChI 1.03 MEWAZRJLRMEJDV-LDLFXXLYSA-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 AB2 "SYSTEMATIC NAME" ACDLabs 10.04 "{1-[(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]-1H-1,2,3-triazol-4-yl}methyl [(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate" AB2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[1-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-butan-2-yl]-1,2,3-triazol-4-yl]methyl N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-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 AB2 "Create component" 2005-06-08 RCSB AB2 "Modify descriptor" 2011-06-04 RCSB #