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                    2008-10-14 
_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 InChI            InChI                1.02b 
InChI=1/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/f/h28-29H 
2CA InChIKey         InChI                1.02b VBPPNJCVXGAZDD-WQIKPLTJDX 
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 
# 
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 
# 
