data_GOH # _chem_comp.id GOH _chem_comp.name "5-[2-cyclopropyl-5-(1H-pyrrol-1-yl)-1,3-oxazol-4-yl]-1H-1,2,3,4-tetrazole" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C11 H10 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-10 _chem_comp.pdbx_modified_date 2015-12-11 _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 242.237 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GOH _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 5AOK _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 GOH C1 C1 C 0 1 Y N N 123.706 101.381 -46.615 -2.205 0.515 0.190 C1 GOH 1 GOH N1 N1 N 0 1 Y N N 123.544 102.618 -46.184 -1.640 -0.653 0.111 N1 GOH 2 GOH C2 C2 C 0 1 Y N N 124.111 102.686 -44.910 -0.293 -0.480 0.051 C2 GOH 3 GOH C3 C3 C 0 1 Y N N 124.622 101.425 -44.596 -0.059 0.866 0.097 C3 GOH 4 GOH O O O 0 1 Y N N 124.372 100.565 -45.681 -1.260 1.468 0.183 O GOH 5 GOH C4 C4 C 0 1 Y N N 124.137 103.855 -44.093 0.725 -1.544 -0.046 C4 GOH 6 GOH N2 N2 N 0 1 Y N N 125.277 100.885 -43.516 1.183 1.494 0.061 N2 GOH 7 GOH C5 C5 C 0 1 N N N 123.327 100.734 -47.864 -3.690 0.761 0.269 C5 GOH 8 GOH C6 C6 C 0 1 Y N N 126.544 101.272 -43.062 1.522 2.544 -0.744 C6 GOH 9 GOH C7 C7 C 0 1 Y N N 126.849 100.488 -41.946 2.805 2.872 -0.491 C7 GOH 10 GOH C8 C8 C 0 1 Y N N 125.738 99.603 -41.721 3.278 1.995 0.507 C8 GOH 11 GOH C9 C9 C 0 1 Y N N 124.772 99.872 -42.689 2.264 1.167 0.831 C9 GOH 12 GOH N3 N3 N 0 1 Y N N 124.231 103.880 -42.703 2.022 -1.378 -0.211 N3 GOH 13 GOH N4 N4 N 0 1 Y N N 124.219 105.135 -42.392 2.620 -2.513 -0.253 N4 GOH 14 GOH N5 N5 N 0 1 Y N N 124.123 105.891 -43.478 1.773 -3.476 -0.121 N5 GOH 15 GOH N6 N6 N 0 1 Y N N 124.068 105.171 -44.554 0.504 -2.887 0.025 N6 GOH 16 GOH C10 C10 C 0 1 N N N 124.227 99.683 -48.466 -4.552 0.259 -0.891 C10 GOH 17 GOH C11 C11 C 0 1 N N N 122.916 99.281 -47.854 -4.598 -0.456 0.461 C11 GOH 18 GOH H5 H5 H 0 1 N N N 122.794 101.364 -48.592 -3.987 1.692 0.751 H5 GOH 19 GOH H6 H6 H 0 1 N N N 123.993 105.486 -45.500 -0.345 -3.340 0.147 H6 GOH 20 GOH HA HA H 0 1 N N N 127.171 102.037 -43.495 0.875 3.028 -1.461 HA GOH 21 GOH H9 H9 H 0 1 N N N 123.811 99.389 -42.784 2.301 0.379 1.568 H9 GOH 22 GOH H101 H101 H 0 0 N N N 124.362 99.635 -49.557 -5.417 0.860 -1.172 H101 GOH 23 GOH H102 H102 H 0 0 N N N 125.171 99.417 -47.967 -4.045 -0.249 -1.712 H102 GOH 24 GOH H111 H111 H 0 0 N N N 122.900 98.721 -46.907 -4.122 -1.434 0.530 H111 GOH 25 GOH H112 H112 H 0 0 N N N 122.091 98.939 -48.497 -5.493 -0.325 1.069 H112 GOH 26 GOH H7 H7 H 0 1 N N N 127.754 100.538 -41.359 3.368 3.662 -0.965 H7 GOH 27 GOH H8 H8 H 0 1 N N N 125.665 98.861 -40.940 4.269 1.990 0.936 H8 GOH 28 # 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 GOH C1 N1 DOUB Y N 1 GOH C1 O SING Y N 2 GOH C1 C5 SING N N 3 GOH N1 C2 SING Y N 4 GOH C2 C3 DOUB Y N 5 GOH C2 C4 SING N N 6 GOH C3 O SING Y N 7 GOH C3 N2 SING N N 8 GOH C4 N3 DOUB Y N 9 GOH C4 N6 SING Y N 10 GOH N2 C6 SING Y N 11 GOH N2 C9 SING Y N 12 GOH C5 C10 SING N N 13 GOH C5 C11 SING N N 14 GOH C6 C7 DOUB Y N 15 GOH C7 C8 SING Y N 16 GOH C8 C9 DOUB Y N 17 GOH N3 N4 SING Y N 18 GOH N4 N5 DOUB Y N 19 GOH N5 N6 SING Y N 20 GOH C10 C11 SING N N 21 GOH C5 H5 SING N N 22 GOH N6 H6 SING N N 23 GOH C6 HA SING N N 24 GOH C9 H9 SING N N 25 GOH C10 H101 SING N N 26 GOH C10 H102 SING N N 27 GOH C11 H111 SING N N 28 GOH C11 H112 SING N N 29 GOH C7 H7 SING N N 30 GOH C8 H8 SING N N 31 # 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 GOH InChI InChI 1.03 "InChI=1S/C11H10N6O/c1-2-6-17(5-1)11-8(9-13-15-16-14-9)12-10(18-11)7-3-4-7/h1-2,5-7H,3-4H2,(H,13,14,15,16)" GOH InChIKey InChI 1.03 WNHQAZRUEGMEKF-UHFFFAOYSA-N GOH SMILES_CANONICAL CACTVS 3.385 "C1CC1c2oc(n3cccc3)c(n2)c4[nH]nnn4" GOH SMILES CACTVS 3.385 "C1CC1c2oc(n3cccc3)c(n2)c4[nH]nnn4" GOH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccn(c1)c2c(nc(o2)C3CC3)c4[nH]nnn4" GOH SMILES "OpenEye OEToolkits" 1.7.6 "c1ccn(c1)c2c(nc(o2)C3CC3)c4[nH]nnn4" # 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 GOH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-cyclopropyl-5-pyrrol-1-yl-4-(1H-1,2,3,4-tetrazol-5-yl)-1,3-oxazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GOH "Create component" 2015-09-10 EBI GOH "Initial release" 2015-12-16 RCSB #