data_A4G # _chem_comp.id A4G _chem_comp.name "[(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H18 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-05 _chem_comp.pdbx_modified_date 2017-09-08 _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 246.308 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A4G _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 5WBM _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 A4G N3 N1 N 0 1 Y N N -17.447 -27.470 -13.192 -3.347 1.329 -0.365 N3 A4G 1 A4G C4 C1 C 0 1 Y N N -16.529 -26.572 -13.588 -3.029 0.053 -0.150 C4 A4G 2 A4G N2 N2 N 0 1 Y N N -19.101 -26.438 -14.614 -1.133 1.988 -0.236 N2 A4G 3 A4G C7 C2 C 0 1 Y N N -18.664 -27.341 -13.729 -2.415 2.256 -0.404 C7 A4G 4 A4G C6 C3 C 0 1 Y N N -18.167 -25.539 -14.996 -0.716 0.744 -0.014 C6 A4G 5 A4G C9 C4 C 0 1 N N N -20.957 -24.359 -16.624 2.583 0.647 1.625 C9 A4G 6 A4G C13 C5 C 0 1 N N N -18.540 -23.555 -19.437 2.912 -1.093 -0.734 C13 A4G 7 A4G C8 C6 C 0 1 N N N -19.972 -23.934 -15.551 1.138 1.092 1.388 C8 A4G 8 A4G C1 C7 C 0 1 N N N -15.142 -23.663 -15.563 -0.408 -2.564 0.494 C1 A4G 9 A4G C2 C8 C 0 1 Y N N -15.520 -24.808 -14.670 -1.635 -1.725 0.247 C2 A4G 10 A4G C3 C9 C 0 1 Y N N -14.638 -25.431 -13.798 -2.903 -2.163 0.179 C3 A4G 11 A4G N1 N3 N 0 1 Y N N -15.240 -26.481 -13.156 -3.746 -1.108 -0.057 N1 A4G 12 A4G C5 C10 C 0 1 Y N N -16.782 -25.515 -14.547 -1.674 -0.280 0.035 C5 A4G 13 A4G N4 N4 N 0 1 N N N -18.628 -24.469 -15.790 0.627 0.467 0.161 N4 A4G 14 A4G C10 C11 C 0 1 N N N -20.466 -23.920 -17.998 3.442 1.056 0.426 C10 A4G 15 A4G C11 C12 C 0 1 N N R -19.052 -24.405 -18.296 2.861 0.432 -0.845 C11 A4G 16 A4G C12 C13 C 0 1 N N N -18.073 -24.257 -17.129 1.408 0.883 -1.011 C12 A4G 17 A4G O1 O1 O 0 1 N N N -18.190 -24.355 -20.544 4.274 -1.522 -0.692 O1 A4G 18 A4G H1 H1 H 0 1 N N N -19.396 -28.066 -13.404 -2.711 3.280 -0.581 H1 A4G 19 A4G H2 H2 H 0 1 N N N -21.934 -23.896 -16.423 2.967 1.123 2.528 H2 A4G 20 A4G H3 H3 H 0 1 N N N -21.060 -25.454 -16.609 2.615 -0.436 1.744 H3 A4G 21 A4G H4 H4 H 0 1 N N N -17.653 -22.998 -19.101 2.403 -1.409 0.176 H4 A4G 22 A4G H5 H5 H 0 1 N N N -19.326 -22.847 -19.739 2.418 -1.537 -1.599 H5 A4G 23 A4G H6 H6 H 0 1 N N N -19.918 -22.835 -15.534 0.521 0.790 2.234 H6 A4G 24 A4G H7 H7 H 0 1 N N N -20.330 -24.298 -14.577 1.105 2.177 1.284 H7 A4G 25 A4G H8 H8 H 0 1 N N N -15.332 -22.713 -15.042 -0.161 -2.543 1.556 H8 A4G 26 A4G H9 H9 H 0 1 N N N -14.074 -23.734 -15.818 -0.602 -3.592 0.187 H9 A4G 27 A4G H10 H10 H 0 1 N N N -15.742 -23.703 -16.484 0.427 -2.164 -0.081 H10 A4G 28 A4G H11 H11 H 0 1 N N N -13.613 -25.128 -13.646 -3.213 -3.191 0.295 H11 A4G 29 A4G H12 H12 H 0 1 N N N -14.806 -27.080 -12.483 -4.710 -1.174 -0.145 H12 A4G 30 A4G H13 H13 H 0 1 N N N -20.478 -22.821 -18.042 3.441 2.142 0.331 H13 A4G 31 A4G H14 H14 H 0 1 N N N -21.146 -24.325 -18.762 4.463 0.704 0.572 H14 A4G 32 A4G H15 H15 H 0 1 N N N -19.087 -25.459 -18.610 3.443 0.754 -1.708 H15 A4G 33 A4G H16 H16 H 0 1 N N N -17.263 -24.986 -17.276 0.986 0.429 -1.908 H16 A4G 34 A4G H17 H17 H 0 1 N N N -17.660 -23.238 -17.164 1.373 1.969 -1.104 H17 A4G 35 A4G H18 H18 H 0 1 N N N -17.872 -23.801 -21.247 4.383 -2.481 -0.622 H18 A4G 36 # 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 A4G O1 C13 SING N N 1 A4G C13 C11 SING N N 2 A4G C11 C10 SING N N 3 A4G C11 C12 SING N N 4 A4G C10 C9 SING N N 5 A4G C12 N4 SING N N 6 A4G C9 C8 SING N N 7 A4G N4 C8 SING N N 8 A4G N4 C6 SING N N 9 A4G C1 C2 SING N N 10 A4G C6 N2 DOUB Y N 11 A4G C6 C5 SING Y N 12 A4G C2 C5 SING Y N 13 A4G C2 C3 DOUB Y N 14 A4G N2 C7 SING Y N 15 A4G C5 C4 DOUB Y N 16 A4G C3 N1 SING Y N 17 A4G C7 N3 DOUB Y N 18 A4G C4 N3 SING Y N 19 A4G C4 N1 SING Y N 20 A4G C7 H1 SING N N 21 A4G C9 H2 SING N N 22 A4G C9 H3 SING N N 23 A4G C13 H4 SING N N 24 A4G C13 H5 SING N N 25 A4G C8 H6 SING N N 26 A4G C8 H7 SING N N 27 A4G C1 H8 SING N N 28 A4G C1 H9 SING N N 29 A4G C1 H10 SING N N 30 A4G C3 H11 SING N N 31 A4G N1 H12 SING N N 32 A4G C10 H13 SING N N 33 A4G C10 H14 SING N N 34 A4G C11 H15 SING N N 35 A4G C12 H16 SING N N 36 A4G C12 H17 SING N N 37 A4G O1 H18 SING N N 38 # 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 A4G SMILES ACDLabs 12.01 "n2c1ncc(C)c1c(nc2)N3CCCC(CO)C3" A4G InChI InChI 1.03 "InChI=1S/C13H18N4O/c1-9-5-14-12-11(9)13(16-8-15-12)17-4-2-3-10(6-17)7-18/h5,8,10,18H,2-4,6-7H2,1H3,(H,14,15,16)/t10-/m1/s1" A4G InChIKey InChI 1.03 YDGQZYCXWPQCTM-SNVBAGLBSA-N A4G SMILES_CANONICAL CACTVS 3.385 "Cc1c[nH]c2ncnc(N3CCC[C@@H](CO)C3)c12" A4G SMILES CACTVS 3.385 "Cc1c[nH]c2ncnc(N3CCC[CH](CO)C3)c12" A4G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c[nH]c2c1c(ncn2)N3CCC[C@H](C3)CO" A4G SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c[nH]c2c1c(ncn2)N3CCCC(C3)CO" # 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 A4G "SYSTEMATIC NAME" ACDLabs 12.01 "[(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol" A4G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(3~{R})-1-(5-methyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]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 A4G "Create component" 2017-07-05 RCSB A4G "Initial release" 2017-09-13 RCSB #