data_2OX # _chem_comp.id 2OX _chem_comp.name "(2S,3R,4S,5S)-2-methyl-5-(1-phenyl-1H-1,2,3-triazol-4-yl)pyrrolidine-3,4-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H16 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-24 _chem_comp.pdbx_modified_date 2014-07-10 _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 260.292 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2OX _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 4PEE _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 2OX CAO C1 C 0 1 Y N N 34.463 9.454 58.968 -4.040 -0.793 0.758 CAO 2OX 1 2OX CAP C2 C 0 1 Y N N 35.000 10.562 59.623 -5.396 -0.610 0.569 CAP 2OX 2 2OX CAQ C3 C 0 1 Y N N 34.153 11.597 60.042 -5.848 0.290 -0.378 CAQ 2OX 3 2OX CAR C4 C 0 1 Y N N 32.774 11.524 59.806 -4.945 1.009 -1.139 CAR 2OX 4 2OX CAS C5 C 0 1 Y N N 32.239 10.406 59.145 -3.588 0.830 -0.956 CAS 2OX 5 2OX CAN C6 C 0 1 Y N N 33.073 9.349 58.720 -3.131 -0.068 -0.001 CAN 2OX 6 2OX NAK N1 N 0 1 Y N N 32.603 8.264 58.043 -1.754 -0.252 0.188 NAK 2OX 7 2OX CAJ C7 C 0 1 Y N N 31.508 8.119 57.281 -0.762 0.391 -0.486 CAJ 2OX 8 2OX NAL N2 N 0 1 Y N N 33.231 7.148 57.972 -1.208 -1.055 1.033 NAL 2OX 9 2OX NAM N3 N 0 1 Y N N 32.647 6.301 57.269 0.074 -0.983 0.952 NAM 2OX 10 2OX CAF C8 C 0 1 Y N N 31.561 6.876 56.803 0.402 -0.089 0.012 CAF 2OX 11 2OX CAD C9 C 0 1 N N S 30.501 6.160 55.877 1.794 0.306 -0.409 CAD 2OX 12 2OX NAE N4 N 0 1 N N N 29.023 6.316 55.935 2.490 -0.855 -0.992 NAE 2OX 13 2OX CAA C10 C 0 1 N N S 28.484 4.938 56.013 3.678 -1.156 -0.165 CAA 2OX 14 2OX CAG C11 C 0 1 N N N 27.024 4.929 55.588 4.842 -1.608 -1.049 CAG 2OX 15 2OX CAB C12 C 0 1 N N R 29.423 4.198 55.046 4.020 0.182 0.537 CAB 2OX 16 2OX OAH O1 O 0 1 N N N 29.149 4.734 53.671 4.756 1.044 -0.333 OAH 2OX 17 2OX CAC C13 C 0 1 N N S 30.733 4.629 55.698 2.607 0.756 0.823 CAC 2OX 18 2OX OAI O2 O 0 1 N N N 31.929 4.169 54.944 2.649 2.182 0.908 OAI 2OX 19 2OX H1 H1 H 0 1 N N N 35.120 8.661 58.644 -3.688 -1.496 1.498 H1 2OX 20 2OX H2 H2 H 0 1 N N N 36.063 10.622 59.806 -6.104 -1.170 1.162 H2 2OX 21 2OX H3 H3 H 0 1 N N N 34.566 12.456 60.550 -6.909 0.432 -0.524 H3 2OX 22 2OX H4 H4 H 0 1 N N N 32.125 12.324 60.131 -5.302 1.712 -1.878 H4 2OX 23 2OX H5 H5 H 0 1 N N N 31.176 10.354 58.960 -2.883 1.391 -1.551 H5 2OX 24 2OX H6 H6 H 0 1 N N N 30.742 8.857 57.094 -0.879 1.133 -1.262 H6 2OX 25 2OX H7 H7 H 0 1 N N N 30.754 6.556 54.882 1.745 1.115 -1.139 H7 2OX 26 2OX H8 H8 H 0 1 N N N 28.758 6.841 56.744 1.877 -1.654 -1.048 H8 2OX 27 2OX H10 H10 H 0 1 N N N 28.590 4.531 57.030 3.443 -1.922 0.573 H10 2OX 28 2OX H11 H11 H 0 1 N N N 26.423 5.476 56.329 5.075 -0.826 -1.772 H11 2OX 29 2OX H12 H12 H 0 1 N N N 26.925 5.414 54.606 5.716 -1.801 -0.428 H12 2OX 30 2OX H13 H13 H 0 1 N N N 26.668 3.890 55.522 4.563 -2.520 -1.578 H13 2OX 31 2OX H14 H14 H 0 1 N N N 29.281 3.109 55.101 4.565 0.008 1.465 H14 2OX 32 2OX H15 H15 H 0 1 N N N 28.313 4.404 53.363 4.910 1.928 0.027 H15 2OX 33 2OX H16 H16 H 0 1 N N N 30.769 4.184 56.703 2.194 0.326 1.735 H16 2OX 34 2OX H17 H17 H 0 1 N N N 32.716 4.461 55.389 3.210 2.517 1.621 H17 2OX 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 2OX OAH CAB SING N N 1 2OX OAI CAC SING N N 2 2OX CAB CAC SING N N 3 2OX CAB CAA SING N N 4 2OX CAG CAA SING N N 5 2OX CAC CAD SING N N 6 2OX CAD NAE SING N N 7 2OX CAD CAF SING N N 8 2OX NAE CAA SING N N 9 2OX CAF NAM SING Y N 10 2OX CAF CAJ DOUB Y N 11 2OX NAM NAL DOUB Y N 12 2OX CAJ NAK SING Y N 13 2OX NAL NAK SING Y N 14 2OX NAK CAN SING N N 15 2OX CAN CAO DOUB Y N 16 2OX CAN CAS SING Y N 17 2OX CAO CAP SING Y N 18 2OX CAS CAR DOUB Y N 19 2OX CAP CAQ DOUB Y N 20 2OX CAR CAQ SING Y N 21 2OX CAO H1 SING N N 22 2OX CAP H2 SING N N 23 2OX CAQ H3 SING N N 24 2OX CAR H4 SING N N 25 2OX CAS H5 SING N N 26 2OX CAJ H6 SING N N 27 2OX CAD H7 SING N N 28 2OX NAE H8 SING N N 29 2OX CAA H10 SING N N 30 2OX CAG H11 SING N N 31 2OX CAG H12 SING N N 32 2OX CAG H13 SING N N 33 2OX CAB H14 SING N N 34 2OX OAH H15 SING N N 35 2OX CAC H16 SING N N 36 2OX OAI H17 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 2OX SMILES ACDLabs 12.01 "n2nn(c1ccccc1)cc2C3NC(C)C(O)C3O" 2OX InChI InChI 1.03 "InChI=1S/C13H16N4O2/c1-8-12(18)13(19)11(14-8)10-7-17(16-15-10)9-5-3-2-4-6-9/h2-8,11-14,18-19H,1H3/t8-,11-,12+,13-/m0/s1" 2OX InChIKey InChI 1.03 HPPFSIKUULBMIZ-KNDHEWATSA-N 2OX SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1N[C@H]([C@H](O)[C@@H]1O)c2cn(nn2)c3ccccc3" 2OX SMILES CACTVS 3.385 "C[CH]1N[CH]([CH](O)[CH]1O)c2cn(nn2)c3ccccc3" 2OX SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@H]1[C@H]([C@H]([C@@H](N1)c2cn(nn2)c3ccccc3)O)O" 2OX SMILES "OpenEye OEToolkits" 1.9.2 "CC1C(C(C(N1)c2cn(nn2)c3ccccc3)O)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 2OX "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,3R,4S,5S)-2-methyl-5-(1-phenyl-1H-1,2,3-triazol-4-yl)pyrrolidine-3,4-diol" 2OX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S,3R,4S,5S)-2-methyl-5-(1-phenyl-1,2,3-triazol-4-yl)pyrrolidine-3,4-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 2OX "Create component" 2014-04-24 EBI 2OX "Initial release" 2014-07-08 RCSB 2OX "Other modification" 2014-07-10 EBI #