data_9HG
# 
_chem_comp.id                                    9HG 
_chem_comp.name                                  "N~2~-cyclopentyl-6,7-dimethoxy-N~2~-methyl-N~4~-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H33 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-05-12 
_chem_comp.pdbx_modified_date                    2017-07-07 
_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                        399.530 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9HG 
_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        5VSF 
_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 
9HG C4  C1  C 0 1 Y N N 20.889 -14.746 -2.870 -1.939 0.466  0.010  C4  9HG 1  
9HG C5  C2  C 0 1 Y N N 21.065 -13.508 -2.247 -0.795 1.298  -0.066 C5  9HG 2  
9HG C6  C3  C 0 1 Y N N 21.836 -12.530 -2.895 0.478  0.683  -0.151 C6  9HG 3  
9HG C7  C4  C 0 1 N N N 24.219 -17.326 -7.140 -1.552 -5.994 0.643  C7  9HG 4  
9HG C8  C5  C 0 1 N N N 22.783 -15.550 -7.970 -1.718 -4.510 -1.261 C8  9HG 5  
9HG N1  N1  N 0 1 Y N N 22.392 -12.812 -4.090 0.538  -0.641 -0.155 N1  9HG 6  
9HG C3  C6  C 0 1 N N N 23.394 -16.892 -8.347 -2.267 -5.854 -0.724 C3  9HG 7  
9HG N3  N2  N 0 1 Y N N 21.457 -14.969 -4.076 -1.772 -0.865 -0.006 N3  9HG 8  
9HG C1  C7  C 0 1 N N N 23.571 -13.275 -6.598 0.897  -3.373 -0.179 C1  9HG 9  
9HG C2  C8  C 0 1 Y N N 22.206 -14.013 -4.670 -0.562 -1.386 -0.081 C2  9HG 10 
9HG CAB C9  C 0 1 N N N 18.616 -17.740 -1.025 -5.678 2.104  0.259  CAB 9HG 11 
9HG CAC C10 C 0 1 N N N 19.564 -12.997 1.641  -1.137 5.369  -0.046 CAC 9HG 12 
9HG CAD C11 C 0 1 N N N 23.979 -6.238  -3.724 7.122  0.250  0.359  CAD 9HG 13 
9HG CAE C12 C 0 1 Y N N 20.131 -15.754 -2.266 -3.209 1.049  0.095  CAE 9HG 14 
9HG CAF C13 C 0 1 Y N N 20.469 -13.270 -1.010 -0.942 2.691  -0.057 CAF 9HG 15 
9HG CAJ C14 C 0 1 N N N 23.740 -16.493 -5.954 -1.518 -4.556 1.201  CAJ 9HG 16 
9HG CAK C15 C 0 1 N N N 22.595 -15.622 -6.464 -1.623 -3.612 -0.010 CAK 9HG 17 
9HG CAL C16 C 0 1 N N N 23.786 -9.619  -2.099 3.434  0.453  1.092  CAL 9HG 18 
9HG CAM C17 C 0 1 N N N 21.863 -9.313  -3.604 3.933  1.727  -0.995 CAM 9HG 19 
9HG CAN C18 C 0 1 N N N 24.434 -8.386  -2.731 4.826  -0.176 0.999  CAN 9HG 20 
9HG CAO C19 C 0 1 N N N 22.582 -8.111  -4.210 5.311  1.061  -1.028 CAO 9HG 21 
9HG CAW C20 C 0 1 Y N N 19.541 -15.509 -1.029 -3.328 2.421  0.102  CAW 9HG 22 
9HG CAX C21 C 0 1 Y N N 19.716 -14.280 -0.408 -2.191 3.238  0.026  CAX 9HG 23 
9HG CBB C22 C 0 1 N N N 22.870 -10.327 -3.096 2.934  0.787  -0.316 CBB 9HG 24 
9HG NAR N3  N 0 1 N N N 22.789 -14.289 -5.902 -0.432 -2.764 -0.090 NAR 9HG 25 
9HG NAS N4  N 0 1 N N N 22.054 -11.303 -2.361 1.626  1.442  -0.229 NAS 9HG 26 
9HG NBC N5  N 0 1 N N N 23.383 -7.460  -3.164 5.745  0.763  0.343  NBC 9HG 27 
9HG OAT O1  O 0 1 N N N 18.782 -16.463 -0.398 -4.559 2.989  0.184  OAT 9HG 28 
9HG OAU O2  O 0 1 N N N 19.126 -14.079 0.807  -2.333 4.591  0.034  OAU 9HG 29 
9HG H1  H1  H 0 1 N N N 24.062 -18.396 -6.939 -2.119 -6.647 1.306  H1  9HG 30 
9HG H2  H2  H 0 1 N N N 25.287 -17.141 -7.326 -0.539 -6.375 0.508  H2  9HG 31 
9HG H3  H3  H 0 1 N N N 23.461 -14.726 -8.237 -0.732 -4.650 -1.705 H3  9HG 32 
9HG H4  H4  H 0 1 N N N 21.816 -15.408 -8.475 -2.405 -4.078 -1.989 H4  9HG 33 
9HG H5  H5  H 0 1 N N N 22.603 -17.628 -8.555 -1.996 -6.675 -1.388 H5  9HG 34 
9HG H6  H6  H 0 1 N N N 24.038 -16.785 -9.233 -3.348 -5.805 -0.591 H6  9HG 35 
9HG H7  H7  H 0 1 N N N 23.588 -12.351 -6.001 1.158  -3.525 -1.226 H7  9HG 36 
9HG H8  H8  H 0 1 N N N 24.599 -13.639 -6.740 1.631  -2.715 0.287  H8  9HG 37 
9HG H9  H9  H 0 1 N N N 23.116 -13.070 -7.578 0.892  -4.334 0.337  H9  9HG 38 
9HG H10 H10 H 0 1 N N N 17.985 -18.381 -0.392 -6.598 2.685  0.320  H10 9HG 39 
9HG H11 H11 H 0 1 N N N 18.136 -17.607 -2.006 -5.704 1.475  -0.631 H11 9HG 40 
9HG H12 H12 H 0 1 N N N 19.600 -18.213 -1.160 -5.586 1.476  1.145  H12 9HG 41 
9HG H13 H13 H 0 1 N N N 18.979 -12.991 2.573  -1.392 6.429  -0.029 H13 9HG 42 
9HG H14 H14 H 0 1 N N N 20.630 -13.126 1.879  -0.495 5.137  0.804  H14 9HG 43 
9HG H15 H15 H 0 1 N N N 19.419 -12.044 1.111  -0.613 5.136  -0.972 H15 9HG 44 
9HG H16 H16 H 0 1 N N N 24.583 -5.737  -2.953 7.793  0.997  -0.065 H16 9HG 45 
9HG H17 H17 H 0 1 N N N 24.620 -6.501  -4.578 7.418  0.038  1.387  H17 9HG 46 
9HG H18 H18 H 0 1 N N N 23.180 -5.561  -4.060 7.176  -0.664 -0.231 H18 9HG 47 
9HG H19 H19 H 0 1 N N N 20.005 -16.710 -2.753 -4.090 0.427  0.154  H19 9HG 48 
9HG H20 H20 H 0 1 N N N 20.588 -12.314 -0.522 -0.073 3.329  -0.115 H20 9HG 49 
9HG H21 H21 H 0 1 N N N 23.385 -17.151 -5.147 -2.360 -4.397 1.873  H21 9HG 50 
9HG H22 H22 H 0 1 N N N 24.559 -15.861 -5.579 -0.580 -4.383 1.730  H22 9HG 51 
9HG H23 H23 H 0 1 N N N 21.617 -16.050 -6.200 -2.517 -2.995 0.075  H23 9HG 52 
9HG H24 H24 H 0 1 N N N 23.194 -9.307  -1.226 2.748  -0.250 1.565  H24 9HG 53 
9HG H25 H25 H 0 1 N N N 24.575 -10.315 -1.778 3.486  1.366  1.685  H25 9HG 54 
9HG H26 H26 H 0 1 N N N 21.234 -8.976  -2.767 3.994  2.660  -0.435 H26 9HG 55 
9HG H27 H27 H 0 1 N N N 21.231 -9.783  -4.372 3.604  1.935  -2.013 H27 9HG 56 
9HG H28 H28 H 0 1 N N N 25.037 -8.691  -3.599 5.191  -0.400 2.001  H28 9HG 57 
9HG H29 H29 H 0 1 N N N 25.080 -7.890  -1.992 4.771  -1.096 0.417  H29 9HG 58 
9HG H30 H30 H 0 1 N N N 23.241 -8.447  -5.025 5.253  0.135  -1.600 H30 9HG 59 
9HG H31 H31 H 0 1 N N N 21.843 -7.399  -4.606 6.029  1.734  -1.498 H31 9HG 60 
9HG H32 H32 H 0 1 N N N 23.440 -10.785 -3.918 2.844  -0.131 -0.898 H32 9HG 61 
9HG H33 H33 H 0 1 N N N 22.498 -11.446 -1.477 1.569  2.411  -0.226 H33 9HG 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 
9HG C3  C8  SING N N 1  
9HG C3  C7  SING N N 2  
9HG C8  CAK SING N N 3  
9HG C7  CAJ SING N N 4  
9HG C1  NAR SING N N 5  
9HG CAK CAJ SING N N 6  
9HG CAK NAR SING N N 7  
9HG NAR C2  SING N N 8  
9HG C2  N1  DOUB Y N 9  
9HG C2  N3  SING Y N 10 
9HG CAO CAM SING N N 11 
9HG CAO NBC SING N N 12 
9HG N1  C6  SING Y N 13 
9HG N3  C4  DOUB Y N 14 
9HG CAD NBC SING N N 15 
9HG CAM CBB SING N N 16 
9HG NBC CAN SING N N 17 
9HG CBB NAS SING N N 18 
9HG CBB CAL SING N N 19 
9HG C6  NAS SING N N 20 
9HG C6  C5  DOUB Y N 21 
9HG C4  CAE SING Y N 22 
9HG C4  C5  SING Y N 23 
9HG CAN CAL SING N N 24 
9HG CAE CAW DOUB Y N 25 
9HG C5  CAF SING Y N 26 
9HG CAW CAX SING Y N 27 
9HG CAW OAT SING N N 28 
9HG CAB OAT SING N N 29 
9HG CAF CAX DOUB Y N 30 
9HG CAX OAU SING N N 31 
9HG OAU CAC SING N N 32 
9HG C7  H1  SING N N 33 
9HG C7  H2  SING N N 34 
9HG C8  H3  SING N N 35 
9HG C8  H4  SING N N 36 
9HG C3  H5  SING N N 37 
9HG C3  H6  SING N N 38 
9HG C1  H7  SING N N 39 
9HG C1  H8  SING N N 40 
9HG C1  H9  SING N N 41 
9HG CAB H10 SING N N 42 
9HG CAB H11 SING N N 43 
9HG CAB H12 SING N N 44 
9HG CAC H13 SING N N 45 
9HG CAC H14 SING N N 46 
9HG CAC H15 SING N N 47 
9HG CAD H16 SING N N 48 
9HG CAD H17 SING N N 49 
9HG CAD H18 SING N N 50 
9HG CAE H19 SING N N 51 
9HG CAF H20 SING N N 52 
9HG CAJ H21 SING N N 53 
9HG CAJ H22 SING N N 54 
9HG CAK H23 SING N N 55 
9HG CAL H24 SING N N 56 
9HG CAL H25 SING N N 57 
9HG CAM H26 SING N N 58 
9HG CAM H27 SING N N 59 
9HG CAN H28 SING N N 60 
9HG CAN H29 SING N N 61 
9HG CAO H30 SING N N 62 
9HG CAO H31 SING N N 63 
9HG CBB H32 SING N N 64 
9HG NAS H33 SING N N 65 
# 
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 
9HG SMILES           ACDLabs              12.01 "c13cc(c(cc1c(NC2CCN(C)CC2)nc(n3)N(C)C4CCCC4)OC)OC"                                                                                                
9HG InChI            InChI                1.03  "InChI=1S/C22H33N5O2/c1-26-11-9-15(10-12-26)23-21-17-13-19(28-3)20(29-4)14-18(17)24-22(25-21)27(2)16-7-5-6-8-16/h13-16H,5-12H2,1-4H3,(H,23,24,25)" 
9HG InChIKey         InChI                1.03  YBQHFHPOKHPBRB-UHFFFAOYSA-N                                                                                                                        
9HG SMILES_CANONICAL CACTVS               3.385 "COc1cc2nc(nc(NC3CCN(C)CC3)c2cc1OC)N(C)C4CCCC4"                                                                                                    
9HG SMILES           CACTVS               3.385 "COc1cc2nc(nc(NC3CCN(C)CC3)c2cc1OC)N(C)C4CCCC4"                                                                                                    
9HG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1CCC(CC1)Nc2c3cc(c(cc3nc(n2)N(C)C4CCCC4)OC)OC"                                                                                                  
9HG SMILES           "OpenEye OEToolkits" 2.0.6 "CN1CCC(CC1)Nc2c3cc(c(cc3nc(n2)N(C)C4CCCC4)OC)OC"                                                                                                  
# 
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 
9HG "SYSTEMATIC NAME" ACDLabs              12.01 "N~2~-cyclopentyl-6,7-dimethoxy-N~2~-methyl-N~4~-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine"    
9HG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}2-cyclopentyl-6,7-dimethoxy-~{N}2-methyl-~{N}4-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9HG "Create component" 2017-05-12 RCSB 
9HG "Initial release"  2017-07-12 RCSB 
# 
