data_098 # _chem_comp.id 098 _chem_comp.name "(3R)-N~2~-(cyclopropylmethyl)-N~1~-hydroxy-3-(3-hydroxybenzyl)-N~4~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-L-aspartamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H29 N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-06-24 _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 439.504 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 098 _chem_comp.pdbx_model_coordinates_details ? _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 3HY9 _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 098 C5 C5 C 0 1 N N S 10.231 10.118 33.985 1.883 0.687 -0.010 C5 098 1 098 C7 C7 C 0 1 N N N 8.615 10.403 32.245 3.771 1.866 -0.962 C7 098 2 098 C8 C8 C 0 1 N N N 8.517 10.578 30.775 5.118 1.683 -1.665 C8 098 3 098 C10 C10 C 0 1 N N N 7.616 11.648 30.244 5.841 2.943 -2.145 C10 098 4 098 C13 C13 C 0 1 Y N N 13.536 9.909 35.911 0.933 -3.019 -0.025 C13 098 5 098 C15 C15 C 0 1 Y N N 15.391 8.977 37.110 0.575 -4.823 -1.562 C15 098 6 098 C17 C17 C 0 1 Y N N 15.743 10.684 35.520 -0.768 -4.649 0.416 C17 098 7 098 C20 C20 C 0 1 N N N 11.828 8.354 33.826 -0.347 -0.354 0.289 C20 098 8 098 C24 C24 C 0 1 N N R 14.423 6.290 33.335 -3.775 -0.301 -0.760 C24 098 9 098 C26 C26 C 0 1 N N N 15.185 5.376 32.388 -4.927 0.722 -0.661 C26 098 10 098 C28 C28 C 0 1 Y N N 14.962 5.203 29.848 -4.740 3.345 -0.570 C28 098 11 098 O1 O1 O 0 1 N N N 8.964 12.688 36.191 1.435 1.685 3.608 O1 098 12 098 N2 N2 N 0 1 N N N 9.019 11.476 35.479 1.176 1.442 2.237 N2 098 13 098 C3 C3 C 0 1 N N N 9.957 11.515 34.488 2.102 0.829 1.474 C3 098 14 098 O4 O4 O 0 1 N N N 10.505 12.536 34.083 3.113 0.391 1.982 O4 098 15 098 N6 N6 N 0 1 N N N 9.982 10.050 32.548 3.180 0.550 -0.686 N6 098 16 098 C9 C9 C 0 1 N N N 9.103 11.810 30.157 6.369 2.173 -0.933 C9 098 17 098 C11 C11 C 0 1 N N R 11.692 9.794 34.200 1.032 -0.555 -0.283 C11 098 18 098 C12 C12 C 0 1 N N N 12.064 9.940 35.661 1.684 -1.774 0.372 C12 098 19 098 C14 C14 C 0 1 Y N N 14.037 9.029 36.841 1.261 -3.680 -1.195 C14 098 20 098 C16 C16 C 0 1 Y N N 16.257 9.817 36.448 -0.441 -5.307 -0.761 C16 098 21 098 O18 O18 O 0 1 N N N 16.605 11.525 34.859 -1.767 -5.123 1.206 O18 098 22 098 C19 C19 C 0 1 Y N N 14.399 10.746 35.239 -0.078 -3.503 0.782 C19 098 23 098 O21 O21 O 0 1 N N N 11.110 7.498 34.317 -0.557 -0.582 1.461 O21 098 24 098 N22 N22 N 0 1 N N N 12.813 8.121 32.887 -1.349 0.079 -0.503 N22 098 25 098 C23 C23 C 0 1 N N S 13.156 6.742 32.628 -2.664 0.371 0.073 C23 098 26 098 O25 O25 O 0 1 N N N 15.232 7.416 33.670 -3.361 -0.469 -2.117 O25 098 27 098 C27 C27 C 0 1 Y N N 14.532 5.636 31.081 -4.253 2.057 -0.426 C27 098 28 098 C29 C29 C 0 1 Y N N 14.217 5.561 28.743 -3.929 4.429 -0.293 C29 098 29 098 C30 C30 C 0 1 Y N N 13.078 6.327 28.872 -2.628 4.228 0.128 C30 098 30 098 C31 C31 C 0 1 Y N N 12.664 6.758 30.114 -2.141 2.943 0.272 C31 098 31 098 C32 C32 C 0 1 Y N N 13.414 6.401 31.208 -2.952 1.855 -0.004 C32 098 32 098 H5 H5 H 0 1 N N N 9.580 9.414 34.524 1.368 1.571 -0.387 H5 098 33 098 H7 H7 H 0 1 N N N 8.342 11.338 32.757 3.920 2.402 -0.025 H7 098 34 098 H7A H7A H 0 1 N N N 7.927 9.616 32.588 3.101 2.438 -1.605 H7A 098 35 098 H8 H8 H 0 1 N N N 8.627 9.497 30.605 5.211 0.786 -2.276 H8 098 36 098 H10 H10 H 0 1 N N N 6.848 11.617 29.457 6.411 2.874 -3.072 H10 098 37 098 H10A H10A H 0 0 N N N 6.777 12.242 30.636 5.358 3.902 -1.961 H10A 098 38 098 H15 H15 H 0 1 N N N 15.770 8.277 37.840 0.833 -5.337 -2.476 H15 098 39 098 H24 H24 H 0 1 N N N 14.167 5.761 34.265 -4.066 -1.255 -0.321 H24 098 40 098 H26 H26 H 0 1 N N N 16.258 5.618 32.363 -5.495 0.743 -1.592 H26 098 41 098 H26A H26A H 0 0 N N N 15.149 4.318 32.686 -5.581 0.476 0.175 H26A 098 42 098 H28 H28 H 0 1 N N N 15.854 4.602 29.748 -5.756 3.503 -0.900 H28 098 43 098 HO1 HO1 H 0 1 N N N 8.952 12.508 37.124 0.712 2.130 4.072 HO1 098 44 098 HN2 HN2 H 0 1 N N N 8.442 10.683 35.675 0.332 1.717 1.847 HN2 098 45 098 HN6 HN6 H 0 1 N N N 10.594 10.688 32.081 3.811 -0.023 -0.145 HN6 098 46 098 H9 H9 H 0 1 N N N 9.770 12.579 30.575 6.233 2.625 0.049 H9 098 47 098 H9A H9A H 0 1 N N N 9.831 12.027 29.361 7.286 1.597 -1.062 H9A 098 48 098 H11 H11 H 0 1 N N N 12.338 10.464 33.613 0.960 -0.716 -1.359 H11 098 49 098 H12 H12 H 0 1 N N N 11.606 9.107 36.215 1.655 -1.663 1.456 H12 098 50 098 H12A H12A H 0 0 N N N 11.700 10.924 35.991 2.720 -1.854 0.043 H12A 098 51 098 H14 H14 H 0 1 N N N 13.363 8.370 37.368 2.055 -3.302 -1.823 H14 098 52 098 H16 H16 H 0 1 N N N 17.317 9.793 36.655 -0.977 -6.199 -1.048 H16 098 53 098 HO18 HO18 H 0 0 N N N 16.259 11.719 33.996 -1.473 -5.757 1.874 HO18 098 54 098 H19 H19 H 0 1 N N N 14.025 11.441 34.502 -0.331 -2.989 1.698 H19 098 55 098 HN22 HN22 H 0 0 N N N 13.268 8.872 32.408 -1.199 0.196 -1.454 HN22 098 56 098 H23 H23 H 0 1 N N N 12.250 6.239 32.996 -2.707 0.030 1.107 H23 098 57 098 HO25 HO25 H 0 0 N N N 15.412 7.411 34.603 -4.071 -0.740 -2.715 HO25 098 58 098 H29 H29 H 0 1 N N N 14.531 5.236 27.762 -4.311 5.433 -0.407 H29 098 59 098 H30 H30 H 0 1 N N N 12.507 6.591 27.994 -1.993 5.074 0.345 H30 098 60 098 H31 H31 H 0 1 N N N 11.774 7.360 30.224 -1.125 2.786 0.602 H31 098 61 # 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 098 C5 C3 SING N N 1 098 C5 N6 SING N N 2 098 C5 C11 SING N N 3 098 C7 C8 SING N N 4 098 C7 N6 SING N N 5 098 C8 C10 SING N N 6 098 C8 C9 SING N N 7 098 C10 C9 SING N N 8 098 C13 C12 SING N N 9 098 C13 C14 DOUB Y N 10 098 C13 C19 SING Y N 11 098 C15 C14 SING Y N 12 098 C15 C16 DOUB Y N 13 098 C17 C16 SING Y N 14 098 C17 O18 SING N N 15 098 C17 C19 DOUB Y N 16 098 C20 C11 SING N N 17 098 C20 O21 DOUB N N 18 098 C20 N22 SING N N 19 098 C24 C26 SING N N 20 098 C24 C23 SING N N 21 098 C24 O25 SING N N 22 098 C26 C27 SING N N 23 098 C28 C27 DOUB Y N 24 098 C28 C29 SING Y N 25 098 O1 N2 SING N N 26 098 N2 C3 SING N N 27 098 C3 O4 DOUB N N 28 098 C11 C12 SING N N 29 098 N22 C23 SING N N 30 098 C23 C32 SING N N 31 098 C27 C32 SING Y N 32 098 C29 C30 DOUB Y N 33 098 C30 C31 SING Y N 34 098 C31 C32 DOUB Y N 35 098 C5 H5 SING N N 36 098 C7 H7 SING N N 37 098 C7 H7A SING N N 38 098 C8 H8 SING N N 39 098 C10 H10 SING N N 40 098 C10 H10A SING N N 41 098 C15 H15 SING N N 42 098 C24 H24 SING N N 43 098 C26 H26 SING N N 44 098 C26 H26A SING N N 45 098 C28 H28 SING N N 46 098 O1 HO1 SING N N 47 098 N2 HN2 SING N N 48 098 N6 HN6 SING N N 49 098 C9 H9 SING N N 50 098 C9 H9A SING N N 51 098 C11 H11 SING N N 52 098 C12 H12 SING N N 53 098 C12 H12A SING N N 54 098 C14 H14 SING N N 55 098 C16 H16 SING N N 56 098 O18 HO18 SING N N 57 098 C19 H19 SING N N 58 098 N22 HN22 SING N N 59 098 C23 H23 SING N N 60 098 O25 HO25 SING N N 61 098 C29 H29 SING N N 62 098 C30 H30 SING N N 63 098 C31 H31 SING N N 64 # 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 098 SMILES ACDLabs 10.04 "O=C(NO)C(NCC1CC1)C(C(=O)NC3c2ccccc2CC3O)Cc4cccc(O)c4" 098 SMILES_CANONICAL CACTVS 3.341 "ONC(=O)[C@@H](NCC1CC1)[C@@H](Cc2cccc(O)c2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34" 098 SMILES CACTVS 3.341 "ONC(=O)[CH](NCC1CC1)[CH](Cc2cccc(O)c2)C(=O)N[CH]3[CH](O)Cc4ccccc34" 098 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)C[C@H]([C@H]2NC(=O)[C@H](Cc3cccc(c3)O)[C@@H](C(=O)NO)NCC4CC4)O" 098 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)CC(C2NC(=O)C(Cc3cccc(c3)O)C(C(=O)NO)NCC4CC4)O" 098 InChI InChI 1.03 "InChI=1S/C24H29N3O5/c28-17-6-3-4-15(10-17)11-19(22(24(31)27-32)25-13-14-8-9-14)23(30)26-21-18-7-2-1-5-16(18)12-20(21)29/h1-7,10,14,19-22,25,28-29,32H,8-9,11-13H2,(H,26,30)(H,27,31)/t19-,20-,21+,22+/m1/s1" 098 InChIKey InChI 1.03 UACUZULRKJKTHE-CZYKHXBRSA-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 098 "SYSTEMATIC NAME" ACDLabs 10.04 "(3R)-N~2~-(cyclopropylmethyl)-N~1~-hydroxy-3-(3-hydroxybenzyl)-N~4~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-L-aspartamide" 098 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R)-2-(cyclopropylmethylamino)-N-hydroxy-N'-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(3-hydroxyphenyl)methyl]butanediamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 098 "Create component" 2009-06-24 RCSB 098 "Modify aromatic_flag" 2011-06-04 RCSB 098 "Modify descriptor" 2011-06-04 RCSB #