data_2CA # _chem_comp.id 2CA _chem_comp.name "BENZOFURAN-2-CARBOXYLIC ACID {(S)-3-METHYL-1-[3-OXO-1-(PYRIDIN-2-YLSULFONYL)AZEPAN-4-YLCARBAMOYL]BUTYL}AMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H30 N4 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-01-09 _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 526.605 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2CA _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 1NLJ _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 2CA S1 S1 S 0 1 N N N 29.630 -32.915 -2.018 -4.838 -1.061 0.801 S1 2CA 1 2CA O1 O1 O 0 1 N N N 28.817 -33.609 -2.991 -5.284 -0.725 2.108 O1 2CA 2 2CA O2 O2 O 0 1 N N N 29.009 -32.654 -0.744 -3.892 -2.076 0.491 O2 2CA 3 2CA O4 O4 O 0 1 N N N 34.961 -38.091 -2.046 0.592 0.028 0.337 O4 2CA 4 2CA O5 O5 O 0 1 N N N 37.443 -36.114 -0.968 4.824 1.821 0.859 O5 2CA 5 2CA O6 O6 O 0 1 Y N N 39.013 -38.021 0.177 5.026 -1.606 -0.148 O6 2CA 6 2CA N2 N2 N 0 1 N N N 34.185 -36.014 -2.472 -0.223 2.088 0.466 N2 2CA 7 2CA N3 N3 N 0 1 N N N 37.419 -37.268 -2.983 3.136 0.609 0.073 N3 2CA 8 2CA N4 N4 N 0 1 Y N N 30.740 -31.451 -4.011 -7.459 -1.004 0.288 N4 2CA 9 2CA C8 C8 C 0 1 N N N 35.062 -36.993 -2.644 0.802 1.222 0.338 C8 2CA 10 2CA C9 C9 C 0 1 N N S 36.238 -36.668 -3.623 2.211 1.739 0.196 C9 2CA 11 2CA C10 C10 C 0 1 N N N 35.939 -37.345 -4.976 2.309 2.616 -1.054 C10 2CA 12 2CA C11 C11 C 0 1 N N N 36.590 -36.863 -6.311 3.703 3.241 -1.131 C11 2CA 13 2CA C12 C12 C 0 1 N N N 37.316 -37.999 -6.981 3.843 4.016 -2.443 C12 2CA 14 2CA C13 C13 C 0 1 N N N 37.638 -35.803 -6.082 3.901 4.195 0.049 C13 2CA 15 2CA C14 C14 C 0 1 N N N 37.826 -37.048 -1.690 4.427 0.753 0.433 C14 2CA 16 2CA C15 C15 C 0 1 Y N N 38.785 -38.040 -1.180 5.354 -0.380 0.310 C15 2CA 17 2CA C16 C16 C 0 1 Y N N 39.508 -38.973 -1.796 6.672 -0.350 0.635 C16 2CA 18 2CA C17 C17 C 0 1 Y N N 40.930 -40.930 -0.693 8.443 -2.294 0.476 C17 2CA 19 2CA C18 C18 C 0 1 Y N N 41.438 -41.350 0.573 8.602 -3.601 0.112 C18 2CA 20 2CA C19 C19 C 0 1 Y N N 41.142 -40.611 1.767 7.527 -4.331 -0.376 C19 2CA 21 2CA C20 C20 C 0 1 Y N N 40.258 -39.504 1.761 6.282 -3.753 -0.503 C20 2CA 22 2CA C21 C21 C 0 1 Y N N 39.794 -39.082 0.442 6.096 -2.425 -0.139 C21 2CA 23 2CA C22 C22 C 0 1 Y N N 40.129 -39.752 -0.752 7.190 -1.689 0.355 C22 2CA 24 2CA C23 C23 C 0 1 Y N N 30.236 -31.339 -2.746 -6.290 -1.464 -0.112 C23 2CA 25 2CA C24 C24 C 0 1 Y N N 30.222 -30.090 -2.031 -6.190 -2.263 -1.235 C24 2CA 26 2CA C25 C25 C 0 1 Y N N 31.053 -29.039 -2.531 -7.339 -2.574 -1.947 C25 2CA 27 2CA C26 C26 C 0 1 Y N N 31.597 -29.132 -3.839 -8.550 -2.067 -1.499 C26 2CA 28 2CA C27 C27 C 0 1 Y N N 31.427 -30.347 -4.549 -8.571 -1.275 -0.367 C27 2CA 29 2CA C01 C01 C 0 1 N N S 32.965 -36.261 -1.507 -1.592 1.585 0.604 C01 2CA 30 2CA C02 C02 C 0 1 N N N 33.095 -35.375 -0.208 -2.442 2.627 1.344 C02 2CA 31 2CA C03 C03 C 0 1 N N N 33.227 -33.850 -0.402 -3.726 2.067 1.822 C03 2CA 32 2CA C04 C04 C 0 1 N N N 32.029 -33.097 -1.034 -4.645 1.616 0.686 C04 2CA 33 2CA N05 N05 N 0 1 N N N 30.916 -33.859 -1.696 -4.223 0.337 0.162 N05 2CA 34 2CA C06 C06 C 0 1 N N N 31.336 -34.680 -2.871 -3.243 0.275 -0.941 C06 2CA 35 2CA O08 O08 O 0 1 N N N 30.564 -36.596 -1.588 -1.744 1.935 -1.701 O08 2CA 36 2CA C07 C07 C 0 1 N N N 31.663 -36.107 -2.350 -2.156 1.318 -0.749 C07 2CA 37 2CA HN2 HN2 H 0 1 N N N 34.418 -35.180 -3.011 -0.055 3.043 0.466 HN2 2CA 38 2CA HN3 HN3 H 0 1 N N N 38.025 -37.910 -3.494 2.819 -0.242 -0.267 HN3 2CA 39 2CA HC9 HC9 H 0 1 N N N 36.386 -35.579 -3.812 2.472 2.329 1.074 HC9 2CA 40 2CA H101 1H10 H 0 0 N N N 34.833 -37.342 -5.119 1.559 3.406 -1.004 H101 2CA 41 2CA H102 2H10 H 0 0 N N N 36.159 -38.433 -4.866 2.135 2.006 -1.941 H102 2CA 42 2CA H11 H11 H 0 1 N N N 35.752 -36.466 -6.930 4.457 2.454 -1.092 H11 2CA 43 2CA H121 1H12 H 0 0 N N N 36.652 -38.881 -7.137 4.837 4.461 -2.497 H121 2CA 44 2CA H122 2H12 H 0 0 N N N 37.781 -37.655 -7.934 3.703 3.337 -3.283 H122 2CA 45 2CA H123 3H12 H 0 0 N N N 38.063 -38.472 -6.302 3.090 4.803 -2.482 H123 2CA 46 2CA H131 1H13 H 0 0 N N N 38.412 -36.150 -5.358 3.147 4.981 0.010 H131 2CA 47 2CA H132 2H13 H 0 0 N N N 38.103 -35.459 -7.035 3.801 3.642 0.983 H132 2CA 48 2CA H133 3H13 H 0 0 N N N 37.225 -34.945 -5.502 4.894 4.640 -0.006 H133 2CA 49 2CA H16 H16 H 0 1 N N N 39.575 -39.075 -2.892 7.226 0.492 1.025 H16 2CA 50 2CA H17 H17 H 0 1 N N N 41.152 -41.505 -1.608 9.282 -1.730 0.856 H17 2CA 51 2CA H18 H18 H 0 1 N N N 42.066 -42.255 0.629 9.570 -4.070 0.206 H18 2CA 52 2CA H19 H19 H 0 1 N N N 41.610 -40.904 2.722 7.668 -5.363 -0.660 H19 2CA 53 2CA H20 H20 H 0 1 N N N 39.957 -39.013 2.702 5.453 -4.331 -0.884 H20 2CA 54 2CA H24 H24 H 0 1 N N N 29.598 -29.944 -1.133 -5.230 -2.639 -1.555 H24 2CA 55 2CA H25 H25 H 0 1 N N N 31.274 -28.156 -1.908 -7.292 -3.195 -2.828 H25 2CA 56 2CA H26 H26 H 0 1 N N N 32.137 -28.283 -4.291 -9.465 -2.289 -2.029 H26 2CA 57 2CA H27 H27 H 0 1 N N N 31.848 -30.437 -5.565 -9.510 -0.877 -0.012 H27 2CA 58 2CA H01 H01 H 0 1 N N N 32.938 -37.294 -1.089 -1.579 0.659 1.178 H01 2CA 59 2CA H021 1H02 H 0 0 N N N 33.948 -35.745 0.408 -1.878 3.000 2.199 H021 2CA 60 2CA H022 2H02 H 0 0 N N N 32.238 -35.589 0.473 -2.648 3.459 0.670 H022 2CA 61 2CA H031 1H03 H 0 0 N N N 34.149 -33.633 -0.991 -3.517 1.211 2.464 H031 2CA 62 2CA H032 2H03 H 0 0 N N N 33.485 -33.377 0.574 -4.242 2.825 2.410 H032 2CA 63 2CA H041 1H04 H 0 0 N N N 32.428 -32.355 -1.764 -5.665 1.531 1.062 H041 2CA 64 2CA H042 2H04 H 0 0 N N N 31.584 -32.432 -0.257 -4.618 2.357 -0.113 H042 2CA 65 2CA H061 1H06 H 0 0 N N N 32.177 -34.223 -3.443 -2.791 -0.717 -0.965 H061 2CA 66 2CA H062 2H06 H 0 0 N N N 30.583 -34.679 -3.693 -3.754 0.459 -1.886 H062 2CA 67 # 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 2CA S1 O1 DOUB N N 1 2CA S1 O2 DOUB N N 2 2CA S1 C23 SING N N 3 2CA S1 N05 SING N N 4 2CA O4 C8 DOUB N N 5 2CA O5 C14 DOUB N N 6 2CA O6 C15 SING Y N 7 2CA O6 C21 SING Y N 8 2CA N2 C8 SING N N 9 2CA N2 C01 SING N N 10 2CA N2 HN2 SING N N 11 2CA N3 C9 SING N N 12 2CA N3 C14 SING N N 13 2CA N3 HN3 SING N N 14 2CA N4 C23 DOUB Y N 15 2CA N4 C27 SING Y N 16 2CA C8 C9 SING N N 17 2CA C9 C10 SING N N 18 2CA C9 HC9 SING N N 19 2CA C10 C11 SING N N 20 2CA C10 H101 SING N N 21 2CA C10 H102 SING N N 22 2CA C11 C12 SING N N 23 2CA C11 C13 SING N N 24 2CA C11 H11 SING N N 25 2CA C12 H121 SING N N 26 2CA C12 H122 SING N N 27 2CA C12 H123 SING N N 28 2CA C13 H131 SING N N 29 2CA C13 H132 SING N N 30 2CA C13 H133 SING N N 31 2CA C14 C15 SING N N 32 2CA C15 C16 DOUB Y N 33 2CA C16 C22 SING Y N 34 2CA C16 H16 SING N N 35 2CA C17 C18 DOUB Y N 36 2CA C17 C22 SING Y N 37 2CA C17 H17 SING N N 38 2CA C18 C19 SING Y N 39 2CA C18 H18 SING N N 40 2CA C19 C20 DOUB Y N 41 2CA C19 H19 SING N N 42 2CA C20 C21 SING Y N 43 2CA C20 H20 SING N N 44 2CA C21 C22 DOUB Y N 45 2CA C23 C24 SING Y N 46 2CA C24 C25 DOUB Y N 47 2CA C24 H24 SING N N 48 2CA C25 C26 SING Y N 49 2CA C25 H25 SING N N 50 2CA C26 C27 DOUB Y N 51 2CA C26 H26 SING N N 52 2CA C27 H27 SING N N 53 2CA C01 C02 SING N N 54 2CA C01 C07 SING N N 55 2CA C01 H01 SING N N 56 2CA C02 C03 SING N N 57 2CA C02 H021 SING N N 58 2CA C02 H022 SING N N 59 2CA C03 C04 SING N N 60 2CA C03 H031 SING N N 61 2CA C03 H032 SING N N 62 2CA C04 N05 SING N N 63 2CA C04 H041 SING N N 64 2CA C04 H042 SING N N 65 2CA N05 C06 SING N N 66 2CA C06 C07 SING N N 67 2CA C06 H061 SING N N 68 2CA C06 H062 SING N N 69 2CA O08 C07 DOUB N N 70 # 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 2CA SMILES ACDLabs 10.04 "O=S(=O)(c1ncccc1)N4CC(=O)C(NC(=O)C(NC(=O)c3oc2ccccc2c3)CC(C)C)CCC4" 2CA SMILES_CANONICAL CACTVS 3.341 "CC(C)C[C@H](NC(=O)c1oc2ccccc2c1)C(=O)N[C@H]3CCCN(CC3=O)[S](=O)(=O)c4ccccn4" 2CA SMILES CACTVS 3.341 "CC(C)C[CH](NC(=O)c1oc2ccccc2c1)C(=O)N[CH]3CCCN(CC3=O)[S](=O)(=O)c4ccccn4" 2CA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C[C@@H](C(=O)N[C@H]1CCC[N@](CC1=O)S(=O)(=O)c2ccccn2)NC(=O)c3cc4ccccc4o3" 2CA SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CC(C(=O)NC1CCCN(CC1=O)S(=O)(=O)c2ccccn2)NC(=O)c3cc4ccccc4o3" 2CA InChI InChI 1.03 "InChI=1S/C26H30N4O6S/c1-17(2)14-20(29-26(33)23-15-18-8-3-4-10-22(18)36-23)25(32)28-19-9-7-13-30(16-21(19)31)37(34,35)24-11-5-6-12-27-24/h3-6,8,10-12,15,17,19-20H,7,9,13-14,16H2,1-2H3,(H,28,32)(H,29,33)/t19-,20-/m0/s1" 2CA InChIKey InChI 1.03 VBPPNJCVXGAZDD-PMACEKPBSA-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 2CA "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(1S)-3-methyl-1-{[(4S)-3-oxo-1-(pyridin-2-ylsulfonyl)azepan-4-yl]carbamoyl}butyl]-1-benzofuran-2-carboxamide" 2CA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2S)-4-methyl-1-oxo-1-[[(1R,4S)-3-oxo-1-pyridin-2-ylsulfonyl-azepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2CA "Create component" 2003-01-09 RCSB 2CA "Modify descriptor" 2011-06-04 RCSB #