data_H39 # _chem_comp.id H39 _chem_comp.name "5-[(2S)-4-methyl-2-{[(1H-pyrrol-3-ylacetyl)amino]methyl}pentyl]-1,3-benzodioxole-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H26 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-12-23 _chem_comp.pdbx_modified_date 2014-01-03 _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 386.442 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H39 _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 4CJK _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 H39 C1 C1 C 0 1 Y N N 32.529 -31.727 1.005 -1.978 1.124 1.802 C1 H39 1 H39 C2 C2 C 0 1 Y N N 32.075 -32.507 2.045 -2.579 2.318 1.439 C2 H39 2 H39 C3 C3 C 0 1 Y N N 36.688 -32.576 -5.631 6.150 0.690 0.176 C3 H39 3 H39 C4 C4 C 0 1 Y N N 37.383 -32.280 -6.782 6.910 1.802 0.242 C4 H39 4 H39 C5 C5 C 0 1 Y N N 38.877 -32.842 -5.224 5.156 2.272 -1.028 C5 H39 5 H39 C6 C6 C 0 1 Y N N 32.509 -33.597 -0.504 -3.211 -0.024 0.088 C6 H39 6 H39 C7 C7 C 0 1 Y N N 32.756 -32.247 -0.263 -2.286 -0.042 1.137 C7 H39 7 H39 C8 C8 C 0 1 Y N N 37.633 -32.932 -4.638 5.036 0.988 -0.634 C8 H39 8 H39 C9 C9 C 0 1 Y N N 31.842 -33.832 1.788 -3.501 2.352 0.406 C9 H39 9 H39 C10 C10 C 0 1 Y N N 32.059 -34.358 0.551 -3.827 1.180 -0.273 C10 H39 10 H39 C11 C11 C 0 1 N N N 32.708 -34.272 -1.813 -3.544 -1.269 -0.627 C11 H39 11 H39 C12 C12 C 0 1 N N N 37.112 -32.121 -2.390 2.822 0.149 0.033 C12 H39 12 H39 C13 C13 C 0 1 N N N 31.091 -35.823 1.776 -5.286 2.758 -0.872 C13 H39 13 H39 C14 C14 C 0 1 N N N 33.021 -27.696 -1.183 1.914 -4.636 0.303 C14 H39 14 H39 C15 C15 C 0 1 N N N 34.013 -27.460 -3.440 0.690 -3.348 -1.453 C15 H39 15 H39 C16 C16 C 0 1 N N N 37.344 -33.328 -3.251 3.918 0.044 -0.995 C16 H39 16 H39 C17 C17 C 0 1 N N N 33.225 -31.297 -1.331 -1.626 -1.336 1.538 C17 H39 17 H39 C18 C18 C 0 1 N N N 34.666 -29.399 -2.059 0.182 -2.961 0.962 C18 H39 18 H39 C19 C19 C 0 1 N N N 35.618 -31.207 -0.671 0.647 -0.507 0.915 C19 H39 19 H39 C20 C20 C 0 1 N N N 33.523 -28.448 -2.399 1.286 -3.285 -0.045 C20 H39 20 H39 C21 C21 C 0 1 N N S 34.370 -30.384 -0.940 -0.407 -1.584 0.649 C21 H39 21 H39 N22 N22 N 0 1 Y N N 38.714 -32.445 -6.521 6.307 2.775 -0.498 N22 H39 22 H39 N23 N23 N 0 1 N N N 35.901 -32.153 -1.726 1.713 -0.608 -0.085 N23 H39 23 H39 O24 O24 O 0 1 N N N 31.761 -34.976 -2.266 -2.899 -1.584 -1.768 O24 H39 24 H39 O25 O25 O 0 1 N N N 33.837 -34.120 -2.361 -4.399 -2.012 -0.188 O25 H39 25 H39 O26 O26 O 0 1 N N N 37.944 -31.230 -2.313 2.937 0.914 0.967 O26 H39 26 H39 O27 O27 O 0 1 N N N 31.379 -34.749 2.683 -4.219 3.381 -0.132 O27 H39 27 H39 O28 O28 O 0 1 N N N 31.754 -35.693 0.509 -4.745 1.474 -1.235 O28 H39 28 H39 H1 H1 H 0 1 N N N 32.714 -30.678 1.181 -1.260 1.108 2.609 H1 H39 29 H39 H2 H2 H 0 1 N N N 31.909 -32.089 3.027 -2.328 3.227 1.964 H2 H39 30 H39 H3 H3 H 0 1 N N N 35.616 -32.543 -5.508 6.359 -0.256 0.653 H3 H39 31 H39 H4 H4 H 0 1 N N N 36.953 -31.972 -7.724 7.837 1.904 0.786 H4 H39 32 H39 H5 H5 H 0 1 N N N 39.820 -33.050 -4.740 4.463 2.807 -1.660 H5 H39 33 H39 H13 H13 H 0 1 N N N 30.005 -35.849 1.600 -6.169 2.640 -0.244 H13 H39 34 H39 H13A H13A H 0 0 N N N 31.410 -36.767 2.241 -5.526 3.340 -1.762 H13A H39 35 H39 H14 H14 H 0 1 N N N 32.666 -28.413 -0.428 2.640 -4.908 -0.463 H14 H39 36 H39 H14A H14A H 0 0 N N N 33.839 -27.095 -0.760 2.415 -4.566 1.269 H14A H39 37 H39 H14B H14B H 0 0 N N N 32.193 -27.034 -1.477 1.135 -5.397 0.353 H14B H39 38 H39 H15 H15 H 0 1 N N N 34.377 -28.007 -4.322 1.460 -3.658 -2.160 H15 H39 39 H39 H15A H15A H 0 0 N N N 33.186 -26.798 -3.735 -0.129 -4.068 -1.469 H15A H39 40 H39 H15B H15B H 0 0 N N N 34.832 -26.859 -3.018 0.315 -2.364 -1.733 H15B H39 41 H39 H16 H16 H 0 1 N N N 36.444 -33.960 -3.236 3.523 0.308 -1.976 H16 H39 42 H39 H16A H16A H 0 0 N N N 38.197 -33.896 -2.853 4.298 -0.977 -1.019 H16A H39 43 H39 H17 H17 H 0 1 N N N 33.549 -31.894 -2.196 -1.310 -1.275 2.580 H17 H39 44 H39 H17A H17A H 0 0 N N N 32.372 -30.665 -1.620 -2.335 -2.156 1.421 H17A H39 45 H39 H18 H18 H 0 1 N N N 34.912 -29.974 -2.964 -0.603 -3.715 0.896 H18 H39 46 H39 H18A H18A H 0 0 N N N 35.535 -28.795 -1.761 0.598 -2.957 1.969 H18A H39 47 H39 H19 H19 H 0 1 N N N 35.479 -31.760 0.270 0.183 0.478 0.853 H19 H39 48 H39 H19A H19A H 0 0 N N N 36.475 -30.524 -0.571 1.067 -0.649 1.911 H19A H39 49 H39 H20 H20 H 0 1 N N N 32.693 -29.031 -2.825 2.050 -2.509 -0.009 H20 H39 50 H39 H21 H21 H 0 1 N N N 34.098 -29.829 -0.030 -0.707 -1.547 -0.398 H21 H39 51 H39 HN23 HN23 H 0 0 N N N 35.215 -32.836 -1.977 1.620 -1.220 -0.832 HN23 H39 52 H39 HO24 HO24 H 0 0 N N N 32.027 -35.376 -3.085 -3.203 -2.371 -2.241 HO24 H39 53 H39 HN22 HN22 H 0 0 N N N 39.454 -32.298 -7.177 6.639 3.678 -0.624 HN22 H39 54 # 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 H39 C7 C1 DOUB Y N 1 H39 C1 C2 SING Y N 2 H39 C1 H1 SING N N 3 H39 C9 C2 DOUB Y N 4 H39 C2 H2 SING N N 5 H39 C4 C3 DOUB Y N 6 H39 C3 C8 SING Y N 7 H39 C3 H3 SING N N 8 H39 C4 N22 SING Y N 9 H39 C4 H4 SING N N 10 H39 N22 C5 SING Y N 11 H39 C5 C8 DOUB Y N 12 H39 C5 H5 SING N N 13 H39 C11 C6 SING N N 14 H39 C6 C7 SING Y N 15 H39 C6 C10 DOUB Y N 16 H39 C17 C7 SING N N 17 H39 C8 C16 SING N N 18 H39 C10 C9 SING Y N 19 H39 C9 O27 SING N N 20 H39 O28 C10 SING N N 21 H39 O25 C11 DOUB N N 22 H39 O24 C11 SING N N 23 H39 C16 C12 SING N N 24 H39 C12 O26 DOUB N N 25 H39 C12 N23 SING N N 26 H39 O28 C13 SING N N 27 H39 C13 O27 SING N N 28 H39 C13 H13 SING N N 29 H39 C13 H13A SING N N 30 H39 C20 C14 SING N N 31 H39 C14 H14 SING N N 32 H39 C14 H14A SING N N 33 H39 C14 H14B SING N N 34 H39 C15 C20 SING N N 35 H39 C15 H15 SING N N 36 H39 C15 H15A SING N N 37 H39 C15 H15B SING N N 38 H39 C16 H16 SING N N 39 H39 C16 H16A SING N N 40 H39 C17 C21 SING N N 41 H39 C17 H17 SING N N 42 H39 C17 H17A SING N N 43 H39 C20 C18 SING N N 44 H39 C18 C21 SING N N 45 H39 C18 H18 SING N N 46 H39 C18 H18A SING N N 47 H39 N23 C19 SING N N 48 H39 C21 C19 SING N N 49 H39 C19 H19 SING N N 50 H39 C19 H19A SING N N 51 H39 C20 H20 SING N N 52 H39 C21 H21 SING N N 53 H39 N23 HN23 SING N N 54 H39 O24 HO24 SING N N 55 H39 N22 HN22 SING N N 56 # 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 H39 SMILES ACDLabs 12.01 "O=C(O)c1c(ccc2OCOc12)CC(CC(C)C)CNC(=O)Cc3ccnc3" H39 InChI InChI 1.03 "InChI=1S/C21H26N2O5/c1-13(2)7-15(11-23-18(24)9-14-5-6-22-10-14)8-16-3-4-17-20(28-12-27-17)19(16)21(25)26/h3-6,10,13,15,22H,7-9,11-12H2,1-2H3,(H,23,24)(H,25,26)/t15-/m0/s1" H39 InChIKey InChI 1.03 NTYRVXHMFKAXSQ-HNNXBMFYSA-N H39 SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](CNC(=O)Cc1c[nH]cc1)Cc2ccc3OCOc3c2C(O)=O" H39 SMILES CACTVS 3.385 "CC(C)C[CH](CNC(=O)Cc1c[nH]cc1)Cc2ccc3OCOc3c2C(O)=O" H39 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)C[C@@H](Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)Cc3cc[nH]c3" H39 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)CC(Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)Cc3cc[nH]c3" # 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 H39 "SYSTEMATIC NAME" ACDLabs 12.01 "5-[(2S)-4-methyl-2-{[(1H-pyrrol-3-ylacetyl)amino]methyl}pentyl]-1,3-benzodioxole-4-carboxylic acid" H39 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[(2S)-4-methyl-2-[[2-(1H-pyrrol-3-yl)ethanoylamino]methyl]pentyl]-1,3-benzodioxole-4-carboxylic 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 H39 "Create component" 2013-12-23 EBI H39 "Initial release" 2014-01-08 RCSB #