data_464
# 
_chem_comp.id                                    464 
_chem_comp.name                                  3-[5-({5-[(AMINOCARBONYL)AMINO]-2-OXO-2H-INDOL-3-YL}METHYL)-1H-PYRROL-3-YL]-N-(2-PIPERIDIN-1-YLETHYL)BENZAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H30 N6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-04-04 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        498.576 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     464 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
464 C38  C38  C 0 1 N N N 1.144   31.217 44.312 -2.136 5.385  0.897  C38  464 1  
464 C39  C39  C 0 1 N N N 2.628   31.205 43.908 -1.807 6.817  1.325  C39  464 2  
464 C40  C40  C 0 1 N N N 3.245   32.593 44.117 -0.387 7.202  0.926  C40  464 3  
464 C41  C41  C 0 1 N N N 2.445   33.655 43.351 0.608  6.161  1.427  C41  464 4  
464 C42  C42  C 0 1 N N N 0.962   33.615 43.769 0.203  4.751  0.996  C42  464 5  
464 N37  N37  N 0 1 N N N 0.419   32.254 43.525 -1.160 4.431  1.444  N37  464 6  
464 C36  C36  C 0 1 N N N -1.052  32.180 43.781 -1.515 3.064  1.066  C36  464 7  
464 C35  C35  C 0 1 N N N -1.439  32.345 45.269 -2.858 2.641  1.638  C35  464 8  
464 N33  N33  N 0 1 N N N -1.592  33.769 45.629 -3.196 1.282  1.279  N33  464 9  
464 C31  C31  C 0 1 N N N -0.978  34.316 46.683 -3.909 0.941  0.124  C31  464 10 
464 O32  O32  O 0 1 N N N -0.219  33.693 47.430 -4.310 1.793  -0.689 O32  464 11 
464 C29  C29  C 0 1 Y N N -1.260  35.819 46.921 -4.192 -0.470 -0.085 C29  464 12 
464 C30  C30  C 0 1 Y N N -2.391  36.454 46.350 -3.349 -1.439 0.458  C30  464 13 
464 C28  C28  C 0 1 Y N N -0.383  36.558 47.732 -5.309 -0.853 -0.828 C28  464 14 
464 C27  C27  C 0 1 Y N N -0.618  37.919 47.973 -5.582 -2.206 -1.028 C27  464 15 
464 C26  C26  C 0 1 Y N N -1.736  38.553 47.406 -4.738 -3.176 -0.486 C26  464 16 
464 C25  C25  C 0 1 Y N N -2.634  37.832 46.593 -3.620 -2.794 0.258  C25  464 17 
464 C23  C23  C 0 1 N N N -3.790  38.478 46.091 -2.754 -3.791 0.815  C23  464 18 
464 C24  C24  C 0 1 N N N -3.902  39.780 45.779 -1.363 -3.736 1.081  C24  464 19 
464 C22  C22  C 0 1 N N N -4.978  37.912 45.855 -3.197 -5.038 1.197  C22  464 20 
464 N20  N20  N 0 1 N N N -5.811  38.855 45.415 -2.122 -5.735 1.683  N20  464 21 
464 C19  C19  C 0 1 N N N -5.151  40.014 45.369 -1.031 -4.940 1.606  C19  464 22 
464 C18  C18  C 0 1 N N N -5.522  41.320 44.986 0.311  -5.449 2.077  C18  464 23 
464 C4   C4   C 0 1 N N N -6.817  41.708 44.545 0.568  -5.169 3.509  C4   464 24 
464 C6   C6   C 0 1 Y N N -7.158  42.991 44.141 1.110  -4.105 4.104  C6   464 25 
464 C7   C7   C 0 1 Y N N -6.421  44.184 43.978 1.641  -2.860 3.639  C7   464 26 
464 C2   C2   C 0 1 N N N -7.963  40.925 44.406 0.220  -6.137 4.584  C2   464 27 
464 O3   O3   O 0 1 N N N -8.064  39.722 44.665 -0.298 -7.225 4.385  O3   464 28 
464 N1   N1   N 0 1 N N N -8.968  41.681 43.945 0.578  -5.594 5.801  N1   464 29 
464 C5   C5   C 0 1 Y N N -8.521  42.941 43.769 1.086  -4.437 5.531  C5   464 30 
464 C10  C10  C 0 1 Y N N -9.140  44.089 43.247 1.630  -3.435 6.469  C10  464 31 
464 C9   C9   C 0 1 Y N N -8.399  45.278 43.075 2.113  -2.286 5.965  C9   464 32 
464 C8   C8   C 0 1 Y N N -7.029  45.332 43.431 2.124  -1.984 4.538  C8   464 33 
464 N11  N11  N 0 1 N N N -6.253  46.436 43.234 2.642  -0.782 4.147  N11  464 34 
464 C13  C13  C 0 1 N N N -6.634  47.623 42.692 2.221  -0.089 3.018  C13  464 35 
464 O17  O17  O 0 1 N N N -7.761  47.837 42.228 1.345  -0.457 2.237  O17  464 36 
464 N14  N14  N 0 1 N N N -5.687  48.553 42.620 2.913  1.099  2.859  N14  464 37 
464 H381 1H38 H 0 0 N N N 1.059   31.446 45.385 -3.138 5.137  1.266  H381 464 38 
464 H382 2H38 H 0 0 N N N 0.703   30.230 44.109 -2.167 5.324  -0.199 H382 464 39 
464 H391 1H39 H 0 0 N N N 3.166   30.472 44.527 -1.919 6.910  2.413  H391 464 40 
464 H392 2H39 H 0 0 N N N 2.709   30.932 42.845 -2.520 7.512  0.869  H392 464 41 
464 H401 1H40 H 0 0 N N N 3.233   32.836 45.190 -0.321 7.275  -0.167 H401 464 42 
464 H402 2H40 H 0 0 N N N 4.279   32.585 43.741 -0.136 8.188  1.330  H402 464 43 
464 H411 1H41 H 0 0 N N N 2.857   34.650 43.576 1.609  6.392  1.043  H411 464 44 
464 H412 2H41 H 0 0 N N N 2.518   33.449 42.273 0.667  6.209  2.522  H412 464 45 
464 H421 1H42 H 0 0 N N N 0.875   33.859 44.838 0.286  4.658  -0.095 H421 464 46 
464 H422 2H42 H 0 0 N N N 0.393   34.349 43.180 0.909  4.038  1.439  H422 464 47 
464 H361 1H36 H 0 0 N N N -1.537  32.987 43.212 -1.515 3.016  -0.028 H361 464 48 
464 H362 2H36 H 0 0 N N N -1.382  31.177 43.472 -0.723 2.410  1.443  H362 464 49 
464 H351 1H35 H 0 0 N N N -2.394  31.828 45.448 -2.836 2.688  2.731  H351 464 50 
464 H352 2H35 H 0 0 N N N -0.638  31.914 45.887 -3.666 3.286  1.279  H352 464 51 
464 HN33 HN33 H 0 0 N N N -2.178  34.347 45.062 -2.947 0.555  1.942  HN33 464 52 
464 H30  H30  H 0 1 N N N -3.070  35.889 45.729 -2.479 -1.135 1.037  H30  464 53 
464 H28  H28  H 0 1 N N N 0.477   36.075 48.172 -5.973 -0.106 -1.255 H28  464 54 
464 H27  H27  H 0 1 N N N 0.062   38.481 48.596 -6.451 -2.505 -1.606 H27  464 55 
464 H26  H26  H 0 1 N N N -1.909  39.602 47.595 -4.965 -4.227 -0.651 H26  464 56 
464 H24  H24  H 0 1 N N N -3.113  40.515 45.848 -0.696 -2.904 0.903  H24  464 57 
464 H22  H22  H 0 1 N N N -5.221  36.869 45.997 -4.176 -5.497 1.168  H22  464 58 
464 HN20 HN20 H 0 0 N N N -6.769  38.717 45.162 -2.155 -6.682 2.036  HN20 464 59 
464 H181 1H18 H 0 0 N N N -5.340  41.932 45.882 0.368  -6.532 1.892  H181 464 60 
464 H182 2H18 H 0 0 N N N -4.944  41.435 44.057 1.109  -5.006 1.464  H182 464 61 
464 H7   H7   H 0 1 N N N -5.383  44.217 44.275 1.642  -2.650 2.575  H7   464 62 
464 H10  H10  H 0 1 N N N -10.185 44.062 42.977 1.627  -3.648 7.530  H10  464 63 
464 H9   H9   H 0 1 N N N -8.881  46.155 42.668 2.516  -1.541 6.645  H9   464 64 
464 HN11 HN11 H 0 0 N N N -5.297  46.364 43.520 3.375  -0.383 4.723  HN11 464 65 
464 H141 1H14 H 0 0 N N N -4.818  48.244 43.005 3.627  1.354  3.534  H141 464 66 
464 H142 2H14 H 0 0 N N N -5.828  49.461 42.225 2.719  1.720  2.081  H142 464 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 
464 C38 N37  SING N N 1  
464 C38 C39  SING N N 2  
464 C38 H381 SING N N 3  
464 C38 H382 SING N N 4  
464 C39 C40  SING N N 5  
464 C39 H391 SING N N 6  
464 C39 H392 SING N N 7  
464 C40 C41  SING N N 8  
464 C40 H401 SING N N 9  
464 C40 H402 SING N N 10 
464 C41 C42  SING N N 11 
464 C41 H411 SING N N 12 
464 C41 H412 SING N N 13 
464 C42 N37  SING N N 14 
464 C42 H421 SING N N 15 
464 C42 H422 SING N N 16 
464 N37 C36  SING N N 17 
464 C36 C35  SING N N 18 
464 C36 H361 SING N N 19 
464 C36 H362 SING N N 20 
464 C35 N33  SING N N 21 
464 C35 H351 SING N N 22 
464 C35 H352 SING N N 23 
464 N33 C31  SING N N 24 
464 N33 HN33 SING N N 25 
464 C31 C29  SING N N 26 
464 C31 O32  DOUB N N 27 
464 C29 C30  SING Y N 28 
464 C29 C28  DOUB Y N 29 
464 C30 C25  DOUB Y N 30 
464 C30 H30  SING N N 31 
464 C28 C27  SING Y N 32 
464 C28 H28  SING N N 33 
464 C27 C26  DOUB Y N 34 
464 C27 H27  SING N N 35 
464 C26 C25  SING Y N 36 
464 C26 H26  SING N N 37 
464 C25 C23  SING N N 38 
464 C23 C24  SING N N 39 
464 C23 C22  DOUB N N 40 
464 C24 C19  DOUB N N 41 
464 C24 H24  SING N N 42 
464 C22 N20  SING N N 43 
464 C22 H22  SING N N 44 
464 N20 C19  SING N N 45 
464 N20 HN20 SING N N 46 
464 C19 C18  SING N N 47 
464 C18 C4   SING N N 48 
464 C18 H181 SING N N 49 
464 C18 H182 SING N N 50 
464 C4  C6   DOUB N N 51 
464 C4  C2   SING N N 52 
464 C6  C5   SING Y N 53 
464 C6  C7   SING Y N 54 
464 C7  C8   DOUB Y N 55 
464 C7  H7   SING N N 56 
464 C2  N1   SING N N 57 
464 C2  O3   DOUB N N 58 
464 N1  C5   DOUB N N 59 
464 C5  C10  SING Y N 60 
464 C10 C9   DOUB Y N 61 
464 C10 H10  SING N N 62 
464 C9  C8   SING Y N 63 
464 C9  H9   SING N N 64 
464 C8  N11  SING N N 65 
464 N11 C13  SING N N 66 
464 N11 HN11 SING N N 67 
464 C13 O17  DOUB N N 68 
464 C13 N14  SING N N 69 
464 N14 H141 SING N N 70 
464 N14 H142 SING N N 71 
# 
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 
464 SMILES           ACDLabs              10.04 O=C(N)NC=1C=CC2=NC(=O)C(=C2C=1)Cc3cc(cn3)c4cccc(c4)C(=O)NCCN5CCCCC5 
464 InChI            InChI                1.02b 
InChI=1/C28H30N6O3/c29-28(37)32-21-7-8-25-23(15-21)24(27(36)33-25)16-22-14-20(17-31-22)18-5-4-6-19(13-18)26(35)30-9-12-34-10-2-1-3-11-34/h4-8,13-15,17,31H,1-3,9-12,16H2,(H,30,35)(H3,29,32,37)/f/h30,32H,29H2 
464 InChIKey         InChI                1.02b PWZOBKJHPWISGC-SFAPNOKWCU 
464 SMILES_CANONICAL CACTVS               3.341 NC(=O)NC1=CC2=C(Cc3[nH]cc(c3)c4cccc(c4)C(=O)NCCN5CCCCC5)C(=O)N=C2C=C1 
464 SMILES           CACTVS               3.341 NC(=O)NC1=CC2=C(Cc3[nH]cc(c3)c4cccc(c4)C(=O)NCCN5CCCCC5)C(=O)N=C2C=C1 
464 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)C(=O)NCCN2CCCCC2)c3cc([nH]c3)CC4=C5C=C(C=CC5=NC4=O)NC(=O)N 
464 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)C(=O)NCCN2CCCCC2)c3cc([nH]c3)CC4=C5C=C(C=CC5=NC4=O)NC(=O)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 
464 "SYSTEMATIC NAME" ACDLabs              10.04 3-(5-{[5-(carbamoylamino)-2-oxo-2H-indol-3-yl]methyl}-1H-pyrrol-3-yl)-N-(2-piperidin-1-ylethyl)benzamide  
464 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-[5-[[5-(aminocarbonylamino)-2-oxo-indol-3-yl]methyl]-1H-pyrrol-3-yl]-N-(2-piperidin-1-ylethyl)benzamide 
# 
