data_36Q # _chem_comp.id 36Q _chem_comp.name "(2S)-3-phenyl-2-(9H-purin-6-ylamino)propan-1-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H15 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-06-25 _chem_comp.pdbx_modified_date 2015-09-18 _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 269.302 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 36Q _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 4QP3 _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 36Q C4 C4 C 0 1 Y N N -17.394 -40.429 -30.447 -2.805 0.035 -0.161 C4 36Q 1 36Q C5 C5 C 0 1 Y N N -17.612 -41.642 -29.821 -2.466 1.062 -1.022 C5 36Q 2 36Q C6 C6 C 0 1 Y N N -18.870 -42.215 -29.857 -2.865 2.356 -0.745 C6 36Q 3 36Q C7 C7 C 0 1 N N N -16.024 -39.802 -30.426 -2.370 -1.376 -0.463 C7 36Q 4 36Q C8 C8 C 0 1 N N S -15.693 -39.075 -29.127 -1.003 -1.636 0.173 C8 36Q 5 36Q C10 C10 C 0 1 N N N -14.169 -38.952 -29.075 -0.618 -3.103 -0.026 C10 36Q 6 36Q N12 N12 N 0 1 N N N -16.299 -37.740 -29.150 0.001 -0.777 -0.459 N12 36Q 7 36Q C13 C13 C 0 1 Y N N -16.164 -36.877 -28.073 1.150 -0.432 0.231 C13 36Q 8 36Q C15 C15 C 0 1 Y N N -16.350 -34.690 -27.068 3.267 0.711 0.392 C15 36Q 9 36Q C21 C21 C 0 1 Y N N -15.555 -36.488 -25.878 2.451 -0.546 2.134 C21 36Q 10 36Q C1 C1 C 0 1 Y N N -19.901 -41.580 -30.527 -3.601 2.624 0.394 C1 36Q 11 36Q C2 C2 C 0 1 Y N N -19.684 -40.369 -31.155 -3.940 1.597 1.255 C2 36Q 12 36Q C3 C3 C 0 1 Y N N -18.427 -39.798 -31.117 -3.537 0.303 0.980 C3 36Q 13 36Q O11 O11 O 0 1 N N N -13.582 -40.170 -29.534 -0.669 -3.424 -1.418 O11 36Q 14 36Q C14 C14 C 0 1 Y N N -16.515 -35.520 -28.192 2.121 0.396 -0.358 C14 36Q 15 36Q N16 N16 N 0 1 Y N N -16.760 -33.439 -27.451 4.036 1.513 -0.413 N16 36Q 16 36Q C18 C18 C 0 1 Y N N -17.152 -33.527 -28.754 3.367 1.675 -1.589 C18 36Q 17 36Q N19 N19 N 0 1 Y N N -17.010 -34.745 -29.189 2.246 1.015 -1.557 N19 36Q 18 36Q N20 N20 N 0 1 Y N N -15.873 -35.213 -25.946 3.390 0.220 1.620 N20 36Q 19 36Q N22 N22 N 0 1 Y N N -15.694 -37.305 -26.904 1.358 -0.871 1.468 N22 36Q 20 36Q H1 H1 H 0 1 N N N -16.804 -42.140 -29.306 -1.890 0.853 -1.912 H1 36Q 21 36Q H2 H2 H 0 1 N N N -19.048 -43.158 -29.362 -2.600 3.158 -1.418 H2 36Q 22 36Q H3 H3 H 0 1 N N N -15.278 -40.596 -30.577 -3.099 -2.076 -0.056 H3 36Q 23 36Q H4 H4 H 0 1 N N N -15.962 -39.079 -31.252 -2.300 -1.511 -1.542 H4 36Q 24 36Q H5 H5 H 0 1 N N N -16.054 -39.656 -28.266 -1.051 -1.415 1.240 H5 36Q 25 36Q H6 H6 H 0 1 N N N -13.851 -38.758 -28.040 0.392 -3.268 0.348 H6 36Q 26 36Q H7 H7 H 0 1 N N N -13.845 -38.122 -29.720 -1.316 -3.739 0.519 H7 36Q 27 36Q H8 H8 H 0 1 N N N -15.916 -37.267 -29.943 -0.139 -0.451 -1.362 H8 36Q 28 36Q H9 H9 H 0 1 N N N -15.166 -36.879 -24.949 2.583 -0.930 3.135 H9 36Q 29 36Q H10 H10 H 0 1 N N N -20.881 -42.034 -30.559 -3.912 3.635 0.610 H10 36Q 30 36Q H11 H11 H 0 1 N N N -20.492 -39.872 -31.672 -4.511 1.806 2.147 H11 36Q 31 36Q H12 H12 H 0 1 N N N -18.250 -38.855 -31.612 -3.801 -0.499 1.653 H12 36Q 32 36Q H13 H13 H 0 1 N N N -12.635 -40.097 -29.503 -0.436 -4.340 -1.619 H13 36Q 33 36Q H14 H14 H 0 1 N N N -16.770 -32.617 -26.882 4.898 1.897 -0.185 H14 36Q 34 36Q H15 H15 H 0 1 N N N -17.527 -32.702 -29.342 3.719 2.257 -2.428 H15 36Q 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 36Q C2 C3 DOUB Y N 1 36Q C2 C1 SING Y N 2 36Q C3 C4 SING Y N 3 36Q C1 C6 DOUB Y N 4 36Q C4 C7 SING N N 5 36Q C4 C5 DOUB Y N 6 36Q C7 C8 SING N N 7 36Q C6 C5 SING Y N 8 36Q O11 C10 SING N N 9 36Q N19 C18 DOUB Y N 10 36Q N19 C14 SING Y N 11 36Q N12 C8 SING N N 12 36Q N12 C13 SING N N 13 36Q C8 C10 SING N N 14 36Q C18 N16 SING Y N 15 36Q C14 C13 DOUB Y N 16 36Q C14 C15 SING Y N 17 36Q C13 N22 SING Y N 18 36Q N16 C15 SING Y N 19 36Q C15 N20 DOUB Y N 20 36Q N22 C21 DOUB Y N 21 36Q N20 C21 SING Y N 22 36Q C5 H1 SING N N 23 36Q C6 H2 SING N N 24 36Q C7 H3 SING N N 25 36Q C7 H4 SING N N 26 36Q C8 H5 SING N N 27 36Q C10 H6 SING N N 28 36Q C10 H7 SING N N 29 36Q N12 H8 SING N N 30 36Q C21 H9 SING N N 31 36Q C1 H10 SING N N 32 36Q C2 H11 SING N N 33 36Q C3 H12 SING N N 34 36Q O11 H13 SING N N 35 36Q N16 H14 SING N N 36 36Q C18 H15 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 36Q SMILES ACDLabs 12.01 "n2c1c(ncn1)c(nc2)NC(Cc3ccccc3)CO" 36Q InChI InChI 1.03 "InChI=1S/C14H15N5O/c20-7-11(6-10-4-2-1-3-5-10)19-14-12-13(16-8-15-12)17-9-18-14/h1-5,8-9,11,20H,6-7H2,(H2,15,16,17,18,19)/t11-/m0/s1" 36Q InChIKey InChI 1.03 KOHQRNQTKFJUQF-NSHDSACASA-N 36Q SMILES_CANONICAL CACTVS 3.385 "OC[C@H](Cc1ccccc1)Nc2ncnc3[nH]cnc23" 36Q SMILES CACTVS 3.385 "OC[CH](Cc1ccccc1)Nc2ncnc3[nH]cnc23" 36Q SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C[C@@H](CO)Nc2c3c([nH]cn3)ncn2" 36Q SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CC(CO)Nc2c3c([nH]cn3)ncn2" # 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 36Q "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-3-phenyl-2-(9H-purin-6-ylamino)propan-1-ol" 36Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-3-phenyl-2-(9H-purin-6-ylamino)propan-1-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 36Q "Create component" 2014-06-25 RCSB 36Q "Initial release" 2015-09-23 RCSB #