data_N7F
# 
_chem_comp.id                                    N7F 
_chem_comp.name                                  "6-[(3S)-3-AMINOPIPERIDIN-1-YL]-5-BENZYL-4-OXO-3-(QUINOLIN-4-YLMETHYL)-4,5-DIHYDRO-3H-PYRROLO[3,2-D]PYRIMIDINE-7-CARBONITRILE" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H27 N7 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-10-28 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        489.571 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     N7F 
_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        4A5S 
_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 
N7F N1   N1   N 0 1 N N N 24.317 68.234 82.706 -1.863 -1.494 -0.626 N1   N7F 1  
N7F C2   C2   C 0 1 N N N 25.093 69.357 82.500 -1.512 -2.524 0.185  C2   N7F 2  
N7F N3   N3   N 0 1 N N N 26.321 69.388 82.866 -0.277 -2.729 0.544  N3   N7F 3  
N7F C4   C4   C 0 1 N N N 24.739 67.161 83.447 -0.927 -0.638 -1.093 C4   N7F 4  
N7F C5   C5   C 0 1 Y N N 26.139 67.197 83.952 0.414  -0.842 -0.717 C5   N7F 5  
N7F C6   C6   C 0 1 Y N N 26.869 68.273 83.592 0.711  -1.920 0.121  C6   N7F 6  
N7F C7   C7   C 0 1 Y N N 28.210 68.016 84.074 2.160  -1.882 0.338  C7   N7F 7  
N7F C8   C8   C 0 1 Y N N 28.161 66.848 84.743 2.636  -0.787 -0.380 C8   N7F 8  
N7F N9   N9   N 0 1 Y N N 26.939 66.353 84.580 1.594  -0.178 -1.001 N9   N7F 9  
N7F C10  C10  C 0 1 N N N 29.247 68.980 83.826 2.932  -2.789 1.132  C10  N7F 10 
N7F N11  N11  N 0 1 N N N 30.064 69.775 83.657 3.546  -3.509 1.762  N11  N7F 11 
N7F N12  N12  N 0 1 N N N 29.231 66.275 85.232 3.950  -0.388 -0.449 N12  N7F 12 
N7F C13  C13  C 0 1 N N N 29.652 64.957 84.654 4.471  -0.061 0.885  C13  N7F 13 
N7F C14  C14  C 0 1 N N S 30.339 64.062 85.695 5.883  0.516  0.755  C14  N7F 14 
N7F C15  C15  C 0 1 N N N 31.601 64.849 86.158 6.788  -0.512 0.071  C15  N7F 15 
N7F C16  C16  C 0 1 N N N 31.113 66.096 86.952 6.197  -0.871 -1.296 C16  N7F 16 
N7F C17  C17  C 0 1 N N N 30.210 67.007 86.085 4.777  -1.408 -1.107 C17  N7F 17 
N7F N18  N18  N 0 1 N N N 30.705 62.773 85.073 6.412  0.823  2.091  N18  N7F 18 
N7F C19  C19  C 0 1 N N N 26.418 65.262 85.405 1.704  1.010  -1.851 C19  N7F 19 
N7F C20  C20  C 0 1 Y N N 26.273 63.839 84.863 1.549  2.248  -1.005 C20  N7F 20 
N7F C21  C21  C 0 1 Y N N 26.593 63.547 83.534 2.661  2.838  -0.434 C21  N7F 21 
N7F C22  C22  C 0 1 Y N N 26.512 62.211 83.134 2.519  3.974  0.341  C22  N7F 22 
N7F C23  C23  C 0 1 Y N N 26.085 61.221 84.027 1.265  4.519  0.545  C23  N7F 23 
N7F C24  C24  C 0 1 Y N N 25.751 61.521 85.352 0.153  3.930  -0.027 C24  N7F 24 
N7F C25  C25  C 0 1 Y N N 25.873 62.849 85.774 0.296  2.796  -0.806 C25  N7F 25 
N7F O26  O26  O 0 1 N N N 24.025 66.168 83.649 -1.238 0.289  -1.823 O26  N7F 26 
N7F C27  C27  C 0 1 N N N 22.964 68.221 82.136 -3.266 -1.312 -1.005 C27  N7F 27 
N7F C28  C28  C 0 1 Y N N 20.585 69.154 80.591 -6.138 -0.813 -1.053 C28  N7F 28 
N7F C29  C29  C 0 1 Y N N 19.480 69.611 79.857 -7.479 -0.581 -1.077 C29  N7F 29 
N7F C30  C30  C 0 1 Y N N 19.595 69.957 78.507 -8.093 0.169  -0.075 C30  N7F 30 
N7F C31  C31  C 0 1 Y N N 20.818 69.723 77.845 -7.372 0.689  0.955  C31  N7F 31 
N7F C32  C32  C 0 1 Y N N 22.995 68.515 80.618 -3.972 -0.508 0.056  C32  N7F 32 
N7F C33  C33  C 0 1 Y N N 21.842 68.979 79.951 -5.362 -0.291 -0.005 C33  N7F 33 
N7F C34  C34  C 0 1 Y N N 21.942 69.291 78.572 -5.984 0.471  1.015  C34  N7F 34 
N7F N35  N35  N 0 1 Y N N 23.096 69.054 77.892 -5.250 0.970  2.014  N35  N7F 35 
N7F C36  C36  C 0 1 Y N N 24.164 68.479 78.483 -3.955 0.771  2.074  C36  N7F 36 
N7F C37  C37  C 0 1 Y N N 24.140 68.180 79.854 -3.282 0.031  1.104  C37  N7F 37 
N7F H2   H2   H 0 1 N N N 24.659 70.223 82.023 -2.280 -3.193 0.544  H2   N7F 38 
N7F H271 H271 H 0 0 N N N 22.515 67.231 82.301 -3.321 -0.785 -1.957 H271 N7F 39 
N7F H272 H272 H 0 0 N N N 22.356 68.988 82.638 -3.746 -2.286 -1.101 H272 N7F 40 
N7F H191 H191 H 0 0 N N N 27.081 65.193 86.280 2.680  1.021  -2.336 H191 N7F 41 
N7F H192 H192 H 0 0 N N N 25.414 65.573 85.729 0.921  0.988  -2.609 H192 N7F 42 
N7F H131 H131 H 0 0 N N N 28.761 64.437 84.272 3.821  0.674  1.359  H131 N7F 43 
N7F H132 H132 H 0 0 N N N 30.353 65.141 83.826 4.503  -0.965 1.494  H132 N7F 44 
N7F H171 H171 H 0 0 N N N 30.857 67.607 85.428 4.807  -2.305 -0.488 H171 N7F 45 
N7F H172 H172 H 0 0 N N N 29.649 67.674 86.756 4.348  -1.651 -2.079 H172 N7F 46 
N7F H14  H14  H 0 1 N N N 29.669 63.903 86.552 5.850  1.427  0.158  H14  N7F 47 
N7F H151 H151 H 0 0 N N N 32.224 64.213 86.804 7.784  -0.089 -0.063 H151 N7F 48 
N7F H152 H152 H 0 0 N N N 32.187 65.167 85.283 6.852  -1.409 0.687  H152 N7F 49 
N7F H181 H181 H 0 0 N N N 31.152 62.190 85.751 7.343  1.205  2.032  H181 N7F 50 
N7F H182 H182 H 0 0 N N N 29.880 62.319 84.736 5.795  1.447  2.589  H182 N7F 51 
N7F H161 H161 H 0 0 N N N 30.542 65.759 87.830 6.170  0.018  -1.925 H161 N7F 52 
N7F H162 H162 H 0 0 N N N 31.989 66.673 87.284 6.815  -1.635 -1.770 H162 N7F 53 
N7F H21  H21  H 0 1 N N N 26.891 64.323 82.844 3.640  2.412  -0.593 H21  N7F 54 
N7F H25  H25  H 0 1 N N N 25.660 63.112 86.799 -0.572 2.338  -1.256 H25  N7F 55 
N7F H22  H22  H 0 1 N N N 26.782 61.939 82.124 3.387  4.434  0.788  H22  N7F 56 
N7F H23  H23  H 0 1 N N N 26.012 60.199 83.684 1.154  5.406  1.151  H23  N7F 57 
N7F H24  H24  H 0 1 N N N 25.410 60.751 86.028 -0.826 4.356  0.132  H24  N7F 58 
N7F H28  H28  H 0 1 N N N 20.480 68.935 81.643 -5.674 -1.398 -1.833 H28  N7F 59 
N7F H29  H29  H 0 1 N N N 18.520 69.697 80.345 -8.075 -0.982 -1.884 H29  N7F 60 
N7F H30  H30  H 0 1 N N N 18.761 70.396 77.980 -9.159 0.339  -0.117 H30  N7F 61 
N7F H31  H31  H 0 1 N N N 20.892 69.876 76.778 -7.863 1.267  1.723  H31  N7F 62 
N7F H37  H37  H 0 1 N N N 24.986 67.699 80.322 -2.215 -0.117 1.182  H37  N7F 63 
N7F H36  H36  H 0 1 N N N 25.042 68.248 77.898 -3.397 1.191  2.897  H36  N7F 64 
# 
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 
N7F N1  C2   SING N N 1  
N7F N1  C4   SING N N 2  
N7F N1  C27  SING N N 3  
N7F C2  N3   DOUB N N 4  
N7F N3  C6   SING N N 5  
N7F C4  C5   SING N N 6  
N7F C4  O26  DOUB N N 7  
N7F C5  C6   DOUB Y N 8  
N7F C5  N9   SING Y N 9  
N7F C6  C7   SING Y N 10 
N7F C7  C8   DOUB Y N 11 
N7F C7  C10  SING N N 12 
N7F C8  N9   SING Y N 13 
N7F C8  N12  SING N N 14 
N7F N9  C19  SING N N 15 
N7F C10 N11  TRIP N N 16 
N7F N12 C13  SING N N 17 
N7F N12 C17  SING N N 18 
N7F C13 C14  SING N N 19 
N7F C14 C15  SING N N 20 
N7F C14 N18  SING N N 21 
N7F C15 C16  SING N N 22 
N7F C16 C17  SING N N 23 
N7F C19 C20  SING N N 24 
N7F C20 C21  SING Y N 25 
N7F C20 C25  DOUB Y N 26 
N7F C21 C22  DOUB Y N 27 
N7F C22 C23  SING Y N 28 
N7F C23 C24  DOUB Y N 29 
N7F C24 C25  SING Y N 30 
N7F C27 C32  SING N N 31 
N7F C28 C29  DOUB Y N 32 
N7F C28 C33  SING Y N 33 
N7F C29 C30  SING Y N 34 
N7F C30 C31  DOUB Y N 35 
N7F C31 C34  SING Y N 36 
N7F C32 C33  SING Y N 37 
N7F C32 C37  DOUB Y N 38 
N7F C33 C34  DOUB Y N 39 
N7F C34 N35  SING Y N 40 
N7F N35 C36  DOUB Y N 41 
N7F C36 C37  SING Y N 42 
N7F C2  H2   SING N N 43 
N7F C27 H271 SING N N 44 
N7F C27 H272 SING N N 45 
N7F C19 H191 SING N N 46 
N7F C19 H192 SING N N 47 
N7F C13 H131 SING N N 48 
N7F C13 H132 SING N N 49 
N7F C17 H171 SING N N 50 
N7F C17 H172 SING N N 51 
N7F C14 H14  SING N N 52 
N7F C15 H151 SING N N 53 
N7F C15 H152 SING N N 54 
N7F N18 H181 SING N N 55 
N7F N18 H182 SING N N 56 
N7F C16 H161 SING N N 57 
N7F C16 H162 SING N N 58 
N7F C21 H21  SING N N 59 
N7F C25 H25  SING N N 60 
N7F C22 H22  SING N N 61 
N7F C23 H23  SING N N 62 
N7F C24 H24  SING N N 63 
N7F C28 H28  SING N N 64 
N7F C29 H29  SING N N 65 
N7F C30 H30  SING N N 66 
N7F C31 H31  SING N N 67 
N7F C37 H37  SING N N 68 
N7F C36 H36  SING N N 69 
# 
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 
N7F SMILES           ACDLabs              12.01 "N#Cc2c1N=CN(C(=O)c1n(c2N3CCCC(N)C3)Cc4ccccc4)Cc5c6ccccc6ncc5"                                                                                                                                   
N7F InChI            InChI                1.03  "InChI=1S/C29H27N7O/c30-15-24-26-27(29(37)35(19-33-26)17-21-12-13-32-25-11-5-4-10-23(21)25)36(16-20-7-2-1-3-8-20)28(24)34-14-6-9-22(31)18-34/h1-5,7-8,10-13,19,22H,6,9,14,16-18,31H2/t22-/m0/s1" 
N7F InChIKey         InChI                1.03  WRJSBPQWADEDBH-QFIPXVFZSA-N                                                                                                                                                                      
N7F SMILES_CANONICAL CACTVS               3.385 "N[C@H]1CCCN(C1)c2n(Cc3ccccc3)c4C(=O)N(Cc5ccnc6ccccc56)C=Nc4c2C#N"                                                                                                                               
N7F SMILES           CACTVS               3.385 "N[CH]1CCCN(C1)c2n(Cc3ccccc3)c4C(=O)N(Cc5ccnc6ccccc56)C=Nc4c2C#N"                                                                                                                                
N7F SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)Cn2c3c(c(c2N4CCC[C@@H](C4)N)C#N)N=CN(C3=O)Cc5ccnc6c5cccc6"                                                                                                                            
N7F SMILES           "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)Cn2c3c(c(c2N4CCCC(C4)N)C#N)N=CN(C3=O)Cc5ccnc6c5cccc6"                                                                                                                                 
# 
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 
N7F "SYSTEMATIC NAME" ACDLabs              12.01 "6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(quinolin-4-ylmethyl)-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile"    
N7F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "6-[(3S)-3-azanylpiperidin-1-yl]-4-oxidanylidene-5-(phenylmethyl)-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
N7F "Create component"  2011-10-28 EBI  
N7F "Modify descriptor" 2014-09-05 RCSB 
# 
