data_KVY
# 
_chem_comp.id                                    KVY 
_chem_comp.name                                  "4-amino-1-methyl-N-{1-methyl-5-[(1-methyl-5-{[3-(methylamino)-3-oxopropyl]carbamoyl}-1H-pyrrol-3-yl)carbamoyl]-1H-pyrrol-3-yl}-1H-pyrrole-2-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H28 N8 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-04-06 
_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                        468.509 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KVY 
_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        2KVY 
_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 
KVY N    N    N 0 1 N N N 32.973 25.198 40.270 -10.418 1.036  -0.081 N    KVY 1  
KVY C1   C1   C 0 1 Y N N 32.161 24.549 41.141 -9.173  0.395  0.058  C1   KVY 2  
KVY N1   N1   N 0 1 Y N N 31.279 23.173 42.642 -7.639  -1.165 0.371  N1   KVY 3  
KVY O1   O1   O 0 1 N N N 28.392 23.054 43.362 -4.780  -0.765 0.252  O1   KVY 4  
KVY C2   C2   C 0 1 Y N N 30.796 24.869 41.252 -7.914  1.005  -0.034 C2   KVY 5  
KVY N2   N2   N 0 1 N N N 28.104 24.906 42.117 -4.990  1.437  0.040  N2   KVY 6  
KVY O2   O2   O 0 1 N N N 22.380 26.573 41.796 0.919   1.133  -0.308 O2   KVY 7  
KVY C3   C3   C 0 1 Y N N 30.266 24.010 42.185 -6.969  0.019  0.164  C3   KVY 8  
KVY N3   N3   N 0 1 Y N N 24.594 24.873 42.703 -1.607  2.536  -0.292 N3   KVY 9  
KVY O3   O3   O 0 1 N N N 21.277 32.099 37.462 5.558   -2.719 -0.123 O3   KVY 10 
KVY C4   C4   C 0 1 Y N N 32.454 23.535 42.005 -8.976  -0.926 0.310  C4   KVY 11 
KVY N4   N4   N 0 1 N N N 23.890 27.830 40.699 -0.067  -0.859 -0.303 N4   KVY 12 
KVY O4   O4   O 0 1 N N N 22.547 36.387 35.878 9.358   0.384  0.089  O4   KVY 13 
KVY C5   C5   C 0 1 N N N 31.186 22.093 43.627 -7.014  -2.467 0.621  C5   KVY 14 
KVY N5   N5   N 0 1 Y N N 21.292 29.795 39.287 2.697   -3.120 -0.195 N5   KVY 15 
KVY C6   C6   C 0 1 N N N 28.856 23.913 42.633 -5.514  0.201  0.155  C6   KVY 16 
KVY N6   N6   N 0 1 N N N 23.492 32.068 37.431 5.351   -0.518 0.106  N6   KVY 17 
KVY C7   C7   C 0 1 Y N N 26.738 25.142 42.218 -3.598  1.602  -0.079 C7   KVY 18 
KVY N7   N7   N 0 1 N N N 21.286 34.805 36.788 9.152   2.570  0.410  N7   KVY 19 
KVY C8   C8   C 0 1 Y N N 26.037 26.192 41.587 -2.641  0.577  -0.083 C8   KVY 20 
KVY C9   C9   C 0 1 Y N N 24.711 26.006 41.910 -1.406  1.176  -0.220 C9   KVY 21 
KVY C10  C10  C 0 1 Y N N 25.858 24.366 42.917 -2.940  2.785  -0.202 C10  KVY 22 
KVY C11  C11  C 0 1 N N N 23.369 24.237 43.188 -0.557  3.547  -0.435 C11  KVY 23 
KVY C12  C12  C 0 1 N N N 23.534 26.800 41.493 -0.113  0.488  -0.280 C12  KVY 24 
KVY C13  C13  C 0 1 Y N N 23.088 28.760 40.054 1.173   -1.521 -0.248 C13  KVY 25 
KVY C14  C14  C 0 1 Y N N 23.546 29.836 39.258 2.433   -0.911 -0.167 C14  KVY 26 
KVY C15  C15  C 0 1 Y N N 22.412 30.461 38.795 3.372   -1.921 -0.135 C15  KVY 27 
KVY C16  C16  C 0 1 Y N N 21.721 28.747 40.074 1.364   -2.867 -0.264 C16  KVY 28 
KVY C17  C17  C 0 1 N N N 19.881 30.074 39.021 3.315   -4.448 -0.192 C17  KVY 29 
KVY C18  C18  C 0 1 N N N 22.307 31.598 37.861 4.826   -1.750 -0.051 C18  KVY 30 
KVY C19  C19  C 0 1 N N N 23.643 33.065 36.360 6.804   -0.333 0.080  C19  KVY 31 
KVY C20  C20  C 0 1 N N N 23.685 34.515 36.876 7.133   1.148  0.280  C20  KVY 32 
KVY C21  C21  C 0 1 N N N 22.476 35.322 36.464 8.627   1.339  0.253  C21  KVY 33 
KVY C22  C22  C 0 1 N N N 19.982 35.343 36.403 10.605  2.755  0.383  C22  KVY 34 
KVY HN   HN   H 0 1 N N N 32.633 25.070 39.338 -10.455 1.990  -0.257 HN   KVY 35 
KVY HNA  HNA  H 0 1 N N N 33.900 24.829 40.340 -11.238 0.525  -0.004 HNA  KVY 36 
KVY HN7  HN7  H 0 1 N N N 21.288 33.974 37.345 8.568   3.333  0.541  HN7  KVY 37 
KVY HN2  HN2  H 0 1 N N N 28.609 25.579 41.576 -5.573  2.213  0.040  HN2  KVY 38 
KVY HN4  HN4  H 0 1 N N N 24.873 27.939 40.554 -0.888  -1.372 -0.357 HN4  KVY 39 
KVY HN6  HN6  H 0 1 N N N 24.321 31.718 37.866 4.767   0.245  0.237  HN6  KVY 40 
KVY H2   H2   H 0 1 N N N 30.267 25.639 40.710 -7.720  2.050  -0.223 H2   KVY 41 
KVY H4   H4   H 0 1 N N N 33.427 23.094 42.164 -9.754  -1.664 0.438  H4   KVY 42 
KVY H8   H8   H 0 1 N N N 26.454 26.979 40.977 -2.835  -0.481 0.004  H8   KVY 43 
KVY H10  H10  H 0 1 N N N 26.107 23.510 43.527 -3.400  3.762  -0.224 H10  KVY 44 
KVY H11  H11  H 0 1 N N N 22.804 24.952 43.805 -0.276  3.921  0.550  H11  KVY 45 
KVY H11A H11A H 0 0 N N N 22.754 23.926 42.331 0.314   3.102  -0.916 H11A KVY 46 
KVY H11B H11B H 0 0 N N N 23.628 23.355 43.793 -0.927  4.372  -1.044 H11B KVY 47 
KVY H14  H14  H 0 1 N N N 24.571 30.109 39.056 2.632   0.150  -0.135 H14  KVY 48 
KVY H16  H16  H 0 1 N N N 21.094 28.047 40.607 0.585   -3.612 -0.321 H16  KVY 49 
KVY H17  H17  H 0 1 N N N 19.686 29.981 37.942 4.196   -4.437 0.450  H17  KVY 50 
KVY H17A H17A H 0 0 N N N 19.255 29.356 39.570 2.601   -5.180 0.184  H17A KVY 51 
KVY H17B H17B H 0 0 N N N 19.641 31.096 39.350 3.609   -4.714 -1.207 H17B KVY 52 
KVY H19  H19  H 0 1 N N N 24.586 32.861 35.832 7.259   -0.918 0.879  H19  KVY 53 
KVY H19A H19A H 0 0 N N N 22.786 32.968 35.678 7.195   -0.665 -0.882 H19A KVY 54 
KVY H20  H20  H 0 1 N N N 23.726 34.490 37.975 6.677   1.732  -0.519 H20  KVY 55 
KVY H20A H20A H 0 0 N N N 24.582 35.002 36.466 6.741   1.480  1.242  H20A KVY 56 
KVY H22  H22  H 0 1 N N N 19.186 34.706 36.815 10.840  3.810  0.526  H22  KVY 57 
KVY H22A H22A H 0 0 N N N 19.904 35.364 35.306 11.061  2.171  1.182  H22A KVY 58 
KVY H22B H22B H 0 0 N N N 19.876 36.364 36.798 10.996  2.423  -0.579 H22B KVY 59 
KVY H5   H5   H 0 1 N N N 31.494 21.145 43.162 -6.090  -2.542 0.048  H5   KVY 60 
KVY H5A  H5A  H 0 1 N N N 31.847 22.315 44.478 -6.792  -2.565 1.683  H5A  KVY 61 
KVY H5B  H5B  H 0 1 N N N 30.148 22.008 43.981 -7.696  -3.261 0.317  H5B  KVY 62 
# 
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 
KVY HNA  N    SING N N 1  
KVY HN   N    SING N N 2  
KVY N    C1   SING N N 3  
KVY C1   C2   SING Y N 4  
KVY C1   C4   DOUB Y N 5  
KVY C4   N1   SING Y N 6  
KVY C3   N1   SING Y N 7  
KVY N1   C5   SING N N 8  
KVY C6   O1   DOUB N N 9  
KVY H2   C2   SING N N 10 
KVY C2   C3   DOUB Y N 11 
KVY HN2  N2   SING N N 12 
KVY N2   C7   SING N N 13 
KVY N2   C6   SING N N 14 
KVY C12  O2   DOUB N N 15 
KVY C3   C6   SING N N 16 
KVY C9   N3   SING Y N 17 
KVY N3   C10  SING Y N 18 
KVY N3   C11  SING N N 19 
KVY O3   C18  DOUB N N 20 
KVY C4   H4   SING N N 21 
KVY C13  N4   SING N N 22 
KVY HN4  N4   SING N N 23 
KVY N4   C12  SING N N 24 
KVY O4   C21  DOUB N N 25 
KVY H5B  C5   SING N N 26 
KVY H5   C5   SING N N 27 
KVY C5   H5A  SING N N 28 
KVY C15  N5   SING Y N 29 
KVY C17  N5   SING N N 30 
KVY N5   C16  SING Y N 31 
KVY C19  N6   SING N N 32 
KVY N6   HN6  SING N N 33 
KVY N6   C18  SING N N 34 
KVY C8   C7   SING Y N 35 
KVY C7   C10  DOUB Y N 36 
KVY C22  N7   SING N N 37 
KVY C21  N7   SING N N 38 
KVY N7   HN7  SING N N 39 
KVY H8   C8   SING N N 40 
KVY C8   C9   DOUB Y N 41 
KVY C12  C9   SING N N 42 
KVY C10  H10  SING N N 43 
KVY H11B C11  SING N N 44 
KVY C11  H11  SING N N 45 
KVY C11  H11A SING N N 46 
KVY C14  C13  SING Y N 47 
KVY C13  C16  DOUB Y N 48 
KVY C15  C14  DOUB Y N 49 
KVY H14  C14  SING N N 50 
KVY C18  C15  SING N N 51 
KVY C16  H16  SING N N 52 
KVY H17A C17  SING N N 53 
KVY C17  H17B SING N N 54 
KVY C17  H17  SING N N 55 
KVY H19  C19  SING N N 56 
KVY H19A C19  SING N N 57 
KVY C19  C20  SING N N 58 
KVY C21  C20  SING N N 59 
KVY H20  C20  SING N N 60 
KVY C20  H20A SING N N 61 
KVY H22  C22  SING N N 62 
KVY C22  H22B SING N N 63 
KVY C22  H22A 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 
KVY SMILES           ACDLabs              12.01 "O=C(Nc1cc(C(=O)NCCC(=O)NC)n(c1)C)c3cc(NC(=O)c2cc(N)cn2C)cn3C"                                                                                                                          
KVY SMILES_CANONICAL CACTVS               3.370 "CNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(N)cn3C)cn2C)cn1C"                                                                                                                            
KVY SMILES           CACTVS               3.370 "CNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(N)cn3C)cn2C)cn1C"                                                                                                                            
KVY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CNC(=O)CCNC(=O)c1cc(cn1C)NC(=O)c2cc(cn2C)NC(=O)c3cc(cn3C)N"                                                                                                                            
KVY SMILES           "OpenEye OEToolkits" 1.7.0 "CNC(=O)CCNC(=O)c1cc(cn1C)NC(=O)c2cc(cn2C)NC(=O)c3cc(cn3C)N"                                                                                                                            
KVY InChI            InChI                1.03  "InChI=1S/C22H28N8O4/c1-24-19(31)5-6-25-20(32)17-8-14(11-29(17)3)27-22(34)18-9-15(12-30(18)4)26-21(33)16-7-13(23)10-28(16)2/h7-12H,5-6,23H2,1-4H3,(H,24,31)(H,25,32)(H,26,33)(H,27,34)" 
KVY InChIKey         InChI                1.03  HXPHNDLDCCQYDB-UHFFFAOYSA-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 
KVY "SYSTEMATIC NAME" ACDLabs              12.01 "4-amino-1-methyl-N-{1-methyl-5-[(1-methyl-5-{[3-(methylamino)-3-oxopropyl]carbamoyl}-1H-pyrrol-3-yl)carbamoyl]-1H-pyrrol-3-yl}-1H-pyrrole-2-carboxamide" 
KVY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-azanyl-1-methyl-N-[1-methyl-5-[[1-methyl-5-[[3-(methylamino)-3-oxo-propyl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-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 
KVY "Create component"     2010-04-06 RCSB 
KVY "Modify aromatic_flag" 2011-06-04 RCSB 
KVY "Modify descriptor"    2011-06-04 RCSB 
# 
