data_JHU
# 
_chem_comp.id                                    JHU 
_chem_comp.name                                  "[4-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]phenyl]methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H14 Cl N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-07 
_chem_comp.pdbx_modified_date                    2023-12-01 
_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                        303.747 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JHU 
_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        8Q4R 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
JHU C10  C1  C  0 1 N N N N N N -23.316 30.480 -23.618 -1.013 -1.178 1.978  C10  JHU 1  
JHU C13  C2  C  0 1 Y N N N N N -26.301 31.285 -26.252 -3.299 1.257  0.219  C13  JHU 2  
JHU C15  C3  C  0 1 N N N N N N -26.447 33.092 -28.195 -5.389 0.966  -1.128 C15  JHU 3  
JHU C17  C4  C  0 1 Y N N N N N -24.287 32.929 -26.697 -4.147 -0.957 -0.116 C17  JHU 4  
JHU C02  C5  C  0 1 Y N N N N N -25.047 26.234 -23.647 2.352  1.318  0.364  C02  JHU 5  
JHU C04  C6  C  0 1 Y N N N N N -22.994 25.718 -24.955 3.040  -0.605 -0.713 C04  JHU 6  
JHU C06  C7  C  0 1 N N N N N N -22.659 23.501 -26.080 5.064  -0.534 -2.122 C06  JHU 7  
JHU C07  C8  C  0 1 Y N N N N N -22.568 27.190 -24.836 1.948  -1.287 -0.149 C07  JHU 8  
JHU C08  C9  C  0 1 Y N N N N N -23.350 28.068 -24.173 1.077  -0.568 0.687  C08  JHU 9  
JHU C11  C10 C  0 1 Y N N N N N -24.119 31.135 -24.749 -2.156 -0.619 1.171  C11  JHU 10 
JHU C12  C11 C  0 1 Y N N N N N -25.519 30.637 -25.107 -2.254 0.745  0.964  C12  JHU 11 
JHU C14  C12 C  0 1 Y N N N N N -25.686 32.435 -27.045 -4.247 0.407  -0.319 C14  JHU 12 
JHU C18  C13 C  0 1 Y N N N N N -23.508 32.277 -25.557 -3.098 -1.470 0.624  C18  JHU 13 
JHU C19  C14 C  0 1 Y N N N N N -21.622 29.141 -24.904 0.410  -2.663 0.516  C19  JHU 14 
JHU N03  N1  N  0 1 Y N N N N N -24.213 25.292 -24.352 3.198  0.683  -0.428 N03  JHU 15 
JHU N05  N2  N  0 1 N N N N N N -22.158 24.794 -25.666 3.932  -1.261 -1.544 N05  JHU 16 
JHU N09  N3  N  0 1 Y N N N N N -22.768 29.269 -24.205 0.118  -1.462 1.091  N09  JHU 17 
JHU N20  N4  N  0 1 Y N N N N N -21.493 27.853 -25.291 1.484  -2.558 -0.212 N20  JHU 18 
JHU N21  N5  N  0 1 Y N N N N N -24.637 27.629 -23.542 1.315  0.720  0.914  N21  JHU 19 
JHU O16  O1  O  0 1 N N N N N N -27.823 33.120 -27.936 -5.012 1.030  -2.505 O16  JHU 20 
JHU CL01 CL1 CL 0 0 N N N N N N -26.584 25.725 -22.886 2.621  3.000  0.700  CL01 JHU 21 
JHU H102 H1  H  0 0 N N N N N N -23.971 30.237 -22.768 -0.710 -0.451 2.731  H102 JHU 22 
JHU H101 H2  H  0 0 N N N N N N -22.509 31.146 -23.280 -1.330 -2.098 2.468  H101 JHU 23 
JHU H131 H3  H  0 0 N N N N N N -27.290 30.928 -26.499 -3.377 2.323  0.059  H131 JHU 24 
JHU H151 H4  H  0 0 N N N N N N -26.084 34.122 -28.324 -6.261 0.321  -1.019 H151 JHU 25 
JHU H152 H5  H  0 0 N N N N N N -26.266 32.522 -29.118 -5.631 1.967  -0.771 H152 JHU 26 
JHU H171 H6  H  0 0 N N N N N N -23.846 33.741 -27.257 -4.882 -1.622 -0.543 H171 JHU 27 
JHU H062 H7  H  0 0 N N N N N N -21.865 22.951 -26.606 4.694  0.291  -2.731 H062 JHU 28 
JHU H063 H8  H  0 0 N N N N N N -22.976 22.930 -25.195 5.691  -0.141 -1.321 H063 JHU 29 
JHU H061 H9  H  0 0 N N N N N N -23.518 23.639 -26.754 5.651  -1.210 -2.744 H061 JHU 30 
JHU H121 H10 H  0 0 N N N N N N -25.959 29.824 -24.549 -1.513 1.409  1.384  H121 JHU 31 
JHU H181 H11 H  0 0 N N N N N N -22.514 32.627 -25.320 -3.014 -2.536 0.775  H181 JHU 32 
JHU H191 H12 H  0 0 N N N N N N -20.923 29.936 -25.119 -0.165 -3.568 0.645  H191 JHU 33 
JHU H051 H13 H  0 0 N N N N N N -21.860 25.263 -26.497 3.806  -2.202 -1.743 H051 JHU 34 
JHU H161 H14 H  0 0 N N N N N N -28.274 33.532 -28.663 -5.701 1.381  -3.085 H161 JHU 35 
# 
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 
JHU CL01 C02  SING N N 1  
JHU C02  N21  DOUB Y N 2  
JHU C02  N03  SING Y N 3  
JHU N03  C04  DOUB Y N 4  
JHU C04  N05  SING N N 5  
JHU C04  C07  SING Y N 6  
JHU N05  C06  SING N N 7  
JHU C07  N20  SING Y N 8  
JHU C07  C08  DOUB Y N 9  
JHU C08  N09  SING Y N 10 
JHU C08  N21  SING Y N 11 
JHU N09  C10  SING N N 12 
JHU N09  C19  SING Y N 13 
JHU C10  C11  SING N N 14 
JHU C11  C18  DOUB Y N 15 
JHU C11  C12  SING Y N 16 
JHU C12  C13  DOUB Y N 17 
JHU C13  C14  SING Y N 18 
JHU C14  C15  SING N N 19 
JHU C14  C17  DOUB Y N 20 
JHU C15  O16  SING N N 21 
JHU C17  C18  SING Y N 22 
JHU C19  N20  DOUB Y N 23 
JHU C10  H102 SING N N 24 
JHU C10  H101 SING N N 25 
JHU C13  H131 SING N N 26 
JHU C15  H151 SING N N 27 
JHU C15  H152 SING N N 28 
JHU C17  H171 SING N N 29 
JHU C06  H062 SING N N 30 
JHU C06  H063 SING N N 31 
JHU C06  H061 SING N N 32 
JHU C12  H121 SING N N 33 
JHU C18  H181 SING N N 34 
JHU C19  H191 SING N N 35 
JHU N05  H051 SING N N 36 
JHU O16  H161 SING N N 37 
# 
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 
JHU InChI            InChI                1.06  "InChI=1S/C14H14ClN5O/c1-16-12-11-13(19-14(15)18-12)20(8-17-11)6-9-2-4-10(7-21)5-3-9/h2-5,8,21H,6-7H2,1H3,(H,16,18,19)" 
JHU InChIKey         InChI                1.06  OEZQCNKPEFXLFB-UHFFFAOYSA-N                                                                                             
JHU SMILES_CANONICAL CACTVS               3.385 "CNc1nc(Cl)nc2n(Cc3ccc(CO)cc3)cnc12"                                                                                    
JHU SMILES           CACTVS               3.385 "CNc1nc(Cl)nc2n(Cc3ccc(CO)cc3)cnc12"                                                                                    
JHU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNc1c2c(nc(n1)Cl)n(cn2)Cc3ccc(cc3)CO"                                                                                  
JHU SMILES           "OpenEye OEToolkits" 2.0.7 "CNc1c2c(nc(n1)Cl)n(cn2)Cc3ccc(cc3)CO"                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           JHU 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "[4-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]phenyl]methanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JHU "Create component" 2023-08-07 PDBE 
JHU "Initial release"  2023-12-06 RCSB 
# 
