data_A1DUI # _chem_comp.id A1DUI _chem_comp.name "(3S)-3-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-ol" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H16 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2026-08-20 _chem_comp.pdbx_modified_date 2026-10-30 _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 232.282 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A1DUI _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 15OI _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_pcm ? _chem_comp.pdbx_comp_type ? # 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_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_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 A1DUI C11 C1 C 0 1 Y N N N N N -46.599 -29.064 4.878 -1.769 0.315 0.120 C11 A1DUI 1 A1DUI C12 C2 C 0 1 N N N N N N -44.032 -28.955 2.143 1.702 -0.898 -0.040 C12 A1DUI 2 A1DUI C1 C3 C 0 1 N N N N N N -42.272 -29.999 0.655 3.111 0.314 1.631 C1 A1DUI 3 A1DUI C10 C4 C 0 1 Y N N N N N -47.996 -28.890 4.579 -2.047 1.735 0.331 C10 A1DUI 4 A1DUI C2 C5 C 0 1 N N S N N N -43.550 -30.251 1.467 3.066 -0.250 0.209 C2 A1DUI 5 A1DUI C3 C6 C 0 1 N N N N N N -44.660 -30.850 0.572 3.279 0.883 -0.798 C3 A1DUI 6 A1DUI C4 C7 C 0 1 N N N N N N -45.963 -31.056 1.350 2.140 1.897 -0.662 C4 A1DUI 7 A1DUI C5 C8 C 0 1 N N N N N N -46.424 -29.761 2.011 0.803 1.187 -0.886 C5 A1DUI 8 A1DUI C6 C9 C 0 1 Y N N N N N -45.381 -29.163 4.159 -0.608 -0.465 0.011 C6 A1DUI 9 A1DUI C7 C10 C 0 1 Y N N N N N -44.252 -29.359 6.175 -1.938 -2.330 -0.267 C7 A1DUI 10 A1DUI C8 C11 C 0 1 Y N N N N N -46.467 -29.132 6.284 -3.021 -0.320 0.021 C8 A1DUI 11 A1DUI C9 C12 C 0 1 Y N N N N N -48.659 -28.863 5.780 -3.383 1.870 0.348 C9 A1DUI 12 A1DUI N1 N1 N 0 1 N N N N N N -45.343 -29.112 2.766 0.646 0.112 0.102 N1 A1DUI 13 A1DUI N2 N2 N 0 1 Y N N N N N -44.214 -29.295 4.841 -0.743 -1.774 -0.181 N2 A1DUI 14 A1DUI N3 N3 N 0 1 Y N N N N N -45.312 -29.278 6.979 -3.053 -1.637 -0.176 N3 A1DUI 15 A1DUI N4 N4 N 0 1 Y N N N N N -47.733 -29.008 6.801 -3.976 0.648 0.163 N4 A1DUI 16 A1DUI O1 O1 O 0 1 N N N N N N -43.205 -31.152 2.498 4.095 -1.229 0.052 O1 A1DUI 17 A1DUI H15 H1 H 0 1 N N N N N N -43.305 -28.667 2.916 1.676 -1.312 -1.048 H15 A1DUI 18 A1DUI H16 H2 H 0 1 N N N N N N -44.093 -28.161 1.384 1.541 -1.696 0.684 H16 A1DUI 19 A1DUI H3 H3 H 0 1 N N N N N N -41.498 -29.574 1.311 2.956 -0.493 2.347 H3 A1DUI 20 A1DUI H2 H4 H 0 1 N N N N N N -41.913 -30.949 0.232 4.083 0.775 1.808 H2 A1DUI 21 A1DUI H1 H5 H 0 1 N N N N N N -42.489 -29.294 -0.161 2.327 1.062 1.750 H1 A1DUI 22 A1DUI H14 H6 H 0 1 N N N N N N -48.438 -28.798 3.598 -1.318 2.522 0.452 H14 A1DUI 23 A1DUI H6 H7 H 0 1 N N N N N N -44.319 -31.821 0.183 4.231 1.376 -0.596 H6 A1DUI 24 A1DUI H5 H8 H 0 1 N N N N N N -44.850 -30.165 -0.267 3.286 0.476 -1.809 H5 A1DUI 25 A1DUI H8 H9 H 0 1 N N N N N N -46.744 -31.402 0.657 2.157 2.333 0.337 H8 A1DUI 26 A1DUI H7 H10 H 0 1 N N N N N N -45.800 -31.817 2.127 2.263 2.685 -1.405 H7 A1DUI 27 A1DUI H9 H11 H 0 1 N N N N N N -46.776 -29.070 1.231 -0.012 1.903 -0.776 H9 A1DUI 28 A1DUI H10 H12 H 0 1 N N N N N N -47.251 -29.989 2.700 0.780 0.764 -1.890 H10 A1DUI 29 A1DUI H11 H13 H 0 1 N N N N N N -43.300 -29.494 6.666 -2.003 -3.396 -0.427 H11 A1DUI 30 A1DUI H13 H14 H 0 1 N N N N N N -49.725 -28.748 5.908 -3.911 2.803 0.486 H13 A1DUI 31 A1DUI H12 H15 H 0 1 N N N N N N -47.955 -29.021 7.776 -4.933 0.493 0.138 H12 A1DUI 32 A1DUI H4 H16 H 0 1 N N N N N N -42.523 -30.770 3.038 4.988 -0.887 0.194 H4 A1DUI 33 # 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 A1DUI C3 C4 SING N N 1 A1DUI C3 C2 SING N N 2 A1DUI C1 C2 SING N N 3 A1DUI C4 C5 SING N N 4 A1DUI C2 C12 SING N N 5 A1DUI C2 O1 SING N N 6 A1DUI C5 N1 SING N N 7 A1DUI C12 N1 SING N N 8 A1DUI N1 C6 SING N N 9 A1DUI C6 N2 DOUB Y N 10 A1DUI C6 C11 SING Y N 11 A1DUI C10 C11 SING Y N 12 A1DUI C10 C9 DOUB Y N 13 A1DUI N2 C7 SING Y N 14 A1DUI C11 C8 DOUB Y N 15 A1DUI C9 N4 SING Y N 16 A1DUI C7 N3 DOUB Y N 17 A1DUI C8 N4 SING Y N 18 A1DUI C8 N3 SING Y N 19 A1DUI C12 H15 SING N N 20 A1DUI C12 H16 SING N N 21 A1DUI C1 H3 SING N N 22 A1DUI C1 H2 SING N N 23 A1DUI C1 H1 SING N N 24 A1DUI C10 H14 SING N N 25 A1DUI C3 H6 SING N N 26 A1DUI C3 H5 SING N N 27 A1DUI C4 H8 SING N N 28 A1DUI C4 H7 SING N N 29 A1DUI C5 H9 SING N N 30 A1DUI C5 H10 SING N N 31 A1DUI C7 H11 SING N N 32 A1DUI C9 H13 SING N N 33 A1DUI N4 H12 SING N N 34 A1DUI O1 H4 SING N N 35 # 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 A1DUI SMILES ACDLabs 14.52 "CC1(O)CCCN(C1)c1ncnc2[NH]ccc12" A1DUI InChI InChI 1.06 "InChI=1S/C12H16N4O/c1-12(17)4-2-6-16(7-12)11-9-3-5-13-10(9)14-8-15-11/h3,5,8,17H,2,4,6-7H2,1H3,(H,13,14,15)/t12-/m0/s1" A1DUI InChIKey InChI 1.06 RHZYVCQQCMRXEX-LBPRGKRZSA-N A1DUI SMILES_CANONICAL CACTVS 3.385 "C[C@]1(O)CCCN(C1)c2ncnc3[nH]ccc23" A1DUI SMILES CACTVS 3.385 "C[C]1(O)CCCN(C1)c2ncnc3[nH]ccc23" A1DUI SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@@]1(CCCN(C1)c2c3cc[nH]c3ncn2)O" A1DUI SMILES "OpenEye OEToolkits" 3.1.0.0 "CC1(CCCN(C1)c2c3cc[nH]c3ncn2)O" # 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 A1DUI "SYSTEMATIC NAME" ACDLabs 14.52 "(3S)-3-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-ol" A1DUI "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-3-methyl-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-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 A1DUI "Create component" 2026-08-20 RCSB A1DUI "Initial release" 2026-11-04 RCSB #