data_5P7 # _chem_comp.id 5P7 _chem_comp.name "(1S,2R,3R,5R)-3-(hydroxymethyl)-5-(quinazolin-4-ylamino)cyclopentane-1,2-diol" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H17 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-22 _chem_comp.pdbx_modified_date 2016-09-30 _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 275.303 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5P7 _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 5AQW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 5P7 O2 O2 O 0 1 N N N -16.830 -16.925 9.786 -1.248 2.055 -0.975 O2 5P7 1 5P7 C1 C1 C 0 1 N N S -16.701 -15.515 9.668 -1.782 0.734 -0.865 C1 5P7 2 5P7 C2 C2 C 0 1 N N R -16.747 -14.818 11.026 -3.309 0.785 -0.650 C2 5P7 3 5P7 O1 O1 O 0 1 N N N -17.681 -15.464 11.881 -3.684 2.049 -0.099 O1 5P7 4 5P7 C3 C3 C 0 1 N N R -17.161 -13.365 10.761 -3.651 -0.343 0.339 C3 5P7 5 5P7 C5 C5 C 0 1 N N N -16.047 -12.354 10.942 -4.609 -1.341 -0.315 C5 5P7 6 5P7 O O O 0 1 N N N -16.519 -11.040 10.696 -5.010 -2.318 0.648 O 5P7 7 5P7 C4 C4 C 0 1 N N N -17.746 -13.391 9.344 -2.321 -1.041 0.690 C4 5P7 8 5P7 C C C 0 1 N N R -17.889 -14.868 8.955 -1.242 0.035 0.407 C 5P7 9 5P7 N N N 0 1 N N N -17.800 -15.034 7.520 0.057 -0.590 0.145 N 5P7 10 5P7 C6 C6 C 0 1 Y N N -18.817 -15.572 6.761 1.214 0.148 0.272 C6 5P7 11 5P7 C9 C9 C 0 1 Y N N -18.630 -15.641 5.336 2.480 -0.436 0.024 C9 5P7 12 5P7 C10 C10 C 0 1 Y N N -17.480 -15.229 4.624 2.620 -1.774 -0.360 C10 5P7 13 5P7 C11 C11 C 0 1 Y N N -17.411 -15.364 3.273 3.866 -2.282 -0.586 C11 5P7 14 5P7 C12 C12 C 0 1 Y N N -18.466 -15.904 2.566 4.999 -1.486 -0.440 C12 5P7 15 5P7 C13 C13 C 0 1 Y N N -19.599 -16.314 3.206 4.897 -0.179 -0.068 C13 5P7 16 5P7 C8 C8 C 0 1 Y N N -19.710 -16.196 4.609 3.632 0.375 0.172 C8 5P7 17 5P7 N2 N2 N 0 1 Y N N -20.852 -16.638 5.217 3.475 1.656 0.539 N2 5P7 18 5P7 C7 C7 C 0 1 Y N N -20.877 -16.513 6.532 2.277 2.144 0.757 C7 5P7 19 5P7 N1 N1 N 0 1 Y N N -19.938 -16.010 7.340 1.172 1.426 0.626 N1 5P7 20 5P7 H2 H2 H 0 1 N N N -16.797 -17.320 8.923 -1.597 2.559 -1.722 H2 5P7 21 5P7 H1 H1 H 0 1 N N N -15.770 -15.246 9.148 -1.542 0.151 -1.754 H1 5P7 22 5P7 HA HA H 0 1 N N N -15.741 -14.829 11.472 -3.825 0.622 -1.596 HA 5P7 23 5P7 H H H 0 1 N N N -18.833 -15.273 9.348 -1.173 0.740 1.235 H 5P7 24 5P7 HB HB H 0 1 N N N -17.700 -15.022 12.721 -3.474 2.803 -0.667 HB 5P7 25 5P7 H3 H3 H 0 1 N N N -17.972 -13.111 11.459 -4.104 0.073 1.239 H3 5P7 26 5P7 H51C H51C H 0 0 N N N -15.668 -12.415 11.973 -5.488 -0.812 -0.684 H51C 5P7 27 5P7 H52C H52C H 0 0 N N N -15.233 -12.583 10.238 -4.107 -1.835 -1.147 H52C 5P7 28 5P7 H41C H41C H 0 0 N N N -18.729 -12.898 9.330 -2.306 -1.328 1.741 H41C 5P7 29 5P7 H42C H42C H 0 0 N N N -17.069 -12.878 8.645 -2.167 -1.912 0.053 H42C 5P7 30 5P7 HC HC H 0 1 N N N -15.808 -10.421 10.814 -5.620 -2.984 0.301 HC 5P7 31 5P7 HD HD H 0 1 N N N -17.631 -14.121 7.147 0.103 -1.522 -0.119 HD 5P7 32 5P7 H10 H10 H 0 1 N N N -16.646 -14.802 5.160 1.748 -2.401 -0.475 H10 5P7 33 5P7 H11 H11 H 0 1 N N N -16.522 -15.046 2.748 3.975 -3.315 -0.882 H11 5P7 34 5P7 H12 H12 H 0 1 N N N -18.394 -16.003 1.493 5.974 -1.911 -0.625 H12 5P7 35 5P7 H13 H13 H 0 1 N N N -20.416 -16.731 2.636 5.784 0.427 0.041 H13 5P7 36 5P7 H7 H7 H 0 1 N N N -21.775 -16.864 7.019 2.187 3.179 1.051 H7 5P7 37 # 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 5P7 O2 C1 SING N N 1 5P7 C1 C2 SING N N 2 5P7 C1 C SING N N 3 5P7 C2 O1 SING N N 4 5P7 C2 C3 SING N N 5 5P7 C3 C5 SING N N 6 5P7 C3 C4 SING N N 7 5P7 C5 O SING N N 8 5P7 C4 C SING N N 9 5P7 C N SING N N 10 5P7 N C6 SING N N 11 5P7 C6 C9 SING Y N 12 5P7 C6 N1 DOUB Y N 13 5P7 C9 C10 SING Y N 14 5P7 C9 C8 DOUB Y N 15 5P7 C10 C11 DOUB Y N 16 5P7 C11 C12 SING Y N 17 5P7 C12 C13 DOUB Y N 18 5P7 C13 C8 SING Y N 19 5P7 C8 N2 SING Y N 20 5P7 N2 C7 DOUB Y N 21 5P7 C7 N1 SING Y N 22 5P7 O2 H2 SING N N 23 5P7 C1 H1 SING N N 24 5P7 C2 HA SING N N 25 5P7 C H SING N N 26 5P7 O1 HB SING N N 27 5P7 C3 H3 SING N N 28 5P7 C5 H51C SING N N 29 5P7 C5 H52C SING N N 30 5P7 C4 H41C SING N N 31 5P7 C4 H42C SING N N 32 5P7 O HC SING N N 33 5P7 N HD SING N N 34 5P7 C10 H10 SING N N 35 5P7 C11 H11 SING N N 36 5P7 C12 H12 SING N N 37 5P7 C13 H13 SING N N 38 5P7 C7 H7 SING N N 39 # 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 5P7 InChI InChI 1.03 "InChI=1S/C14H17N3O3/c18-6-8-5-11(13(20)12(8)19)17-14-9-3-1-2-4-10(9)15-7-16-14/h1-4,7-8,11-13,18-20H,5-6H2,(H,15,16,17)/t8-,11-,12-,13+/m1/s1" 5P7 InChIKey InChI 1.03 CXHFBVLYDOBWST-STRQVWJDSA-N 5P7 SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1C[C@@H](Nc2ncnc3ccccc23)[C@H](O)[C@@H]1O" 5P7 SMILES CACTVS 3.385 "OC[CH]1C[CH](Nc2ncnc3ccccc23)[CH](O)[CH]1O" 5P7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c(ncn2)N[C@@H]3C[C@@H]([C@H]([C@H]3O)O)CO" 5P7 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c(ncn2)NC3CC(C(C3O)O)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 5P7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1S,2R,3R,5R)-3-(hydroxymethyl)-5-(quinazolin-4-ylamino)cyclopentane-1,2-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5P7 "Create component" 2015-09-22 EBI 5P7 "Initial release" 2016-10-05 RCSB #