data_2M7 # _chem_comp.id 2M7 _chem_comp.name "(2S,3R,4S,5S)-2-methyl-5-(phenylethynyl)pyrrolidine-3,4-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H15 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-17 _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 217.264 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2M7 _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 4PCS _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 2M7 CAI C1 C 0 1 Y N N 34.061 9.004 58.633 3.425 1.104 0.302 CAI 2M7 1 2M7 CAJ C2 C 0 1 Y N N 34.761 9.700 59.611 4.798 1.075 0.169 CAJ 2M7 2 2M7 CAK C3 C 0 1 Y N N 34.207 9.746 60.893 5.440 -0.108 -0.152 CAK 2M7 3 2M7 CAL C4 C 0 1 Y N N 32.982 9.116 61.193 4.711 -1.268 -0.341 CAL 2M7 4 2M7 CAM C5 C 0 1 Y N N 32.291 8.417 60.195 3.338 -1.252 -0.212 CAM 2M7 5 2M7 CAH C6 C 0 1 Y N N 32.838 8.378 58.908 2.684 -0.063 0.112 CAH 2M7 6 2M7 CAG C7 C 0 1 N N N 32.179 7.641 57.817 1.259 -0.040 0.249 CAG 2M7 7 2M7 CAF C8 C 0 1 N N N 31.605 7.096 57.027 0.090 -0.020 0.361 CAF 2M7 8 2M7 CAD C9 C 0 1 N N S 30.910 6.381 55.928 -1.375 0.004 0.501 CAD 2M7 9 2M7 NAE N1 N 0 1 N N N 29.469 6.491 56.253 -1.938 -1.341 0.255 NAE 2M7 10 2M7 CAA C10 C 0 1 N N S 28.951 5.113 56.226 -3.218 -1.191 -0.460 CAA 2M7 11 2M7 CAN C11 C 0 1 N N N 27.518 5.041 55.786 -4.356 -1.768 0.384 CAN 2M7 12 2M7 CAB C12 C 0 1 N N R 29.873 4.415 55.284 -3.441 0.320 -0.685 CAB 2M7 13 2M7 OAO O1 O 0 1 N N N 29.634 4.947 53.952 -4.277 0.865 0.338 OAO 2M7 14 2M7 CAC C13 C 0 1 N N S 31.165 4.907 55.892 -2.007 0.903 -0.591 CAC 2M7 15 2M7 OAP O2 O 0 1 N N N 32.310 4.489 55.104 -2.036 2.270 -0.174 OAP 2M7 16 2M7 H1 H1 H 0 1 N N N 34.470 8.944 57.635 2.926 2.027 0.557 H1 2M7 17 2M7 H2 H2 H 0 1 N N N 35.699 10.187 59.388 5.373 1.977 0.316 H2 2M7 18 2M7 H3 H3 H 0 1 N N N 34.731 10.278 61.674 6.515 -0.126 -0.255 H3 2M7 19 2M7 H4 H4 H 0 1 N N N 32.576 9.172 62.192 5.218 -2.188 -0.592 H4 2M7 20 2M7 H5 H5 H 0 1 N N N 31.358 7.920 60.414 2.769 -2.159 -0.361 H5 2M7 21 2M7 H6 H6 H 0 1 N N N 31.133 6.841 54.954 -1.654 0.356 1.494 H6 2M7 22 2M7 H7 H7 H 0 1 N N N 29.345 6.893 57.160 -1.294 -1.912 -0.273 H7 2M7 23 2M7 H9 H9 H 0 1 N N N 29.045 4.665 57.226 -3.170 -1.705 -1.420 H9 2M7 24 2M7 H10 H10 H 0 1 N N N 26.884 5.569 56.513 -4.394 -1.254 1.344 H10 2M7 25 2M7 H11 H11 H 0 1 N N N 27.414 5.513 54.798 -5.303 -1.630 -0.140 H11 2M7 26 2M7 H12 H12 H 0 1 N N N 27.206 3.988 55.724 -4.184 -2.832 0.547 H12 2M7 27 2M7 H13 H13 H 0 1 N N N 29.779 3.320 55.336 -3.868 0.503 -1.671 H13 2M7 28 2M7 H14 H14 H 0 1 N N N 28.812 4.607 53.618 -4.386 1.824 0.286 H14 2M7 29 2M7 H15 H15 H 0 1 N N N 31.253 4.524 56.920 -1.479 0.796 -1.538 H15 2M7 30 2M7 H16 H16 H 0 1 N N N 33.107 4.811 55.508 -1.162 2.677 -0.101 H16 2M7 31 # 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 2M7 OAO CAB SING N N 1 2M7 OAP CAC SING N N 2 2M7 CAB CAC SING N N 3 2M7 CAB CAA SING N N 4 2M7 CAN CAA SING N N 5 2M7 CAC CAD SING N N 6 2M7 CAD NAE SING N N 7 2M7 CAD CAF SING N N 8 2M7 CAA NAE SING N N 9 2M7 CAF CAG TRIP N N 10 2M7 CAG CAH SING N N 11 2M7 CAI CAH DOUB Y N 12 2M7 CAI CAJ SING Y N 13 2M7 CAH CAM SING Y N 14 2M7 CAJ CAK DOUB Y N 15 2M7 CAM CAL DOUB Y N 16 2M7 CAK CAL SING Y N 17 2M7 CAI H1 SING N N 18 2M7 CAJ H2 SING N N 19 2M7 CAK H3 SING N N 20 2M7 CAL H4 SING N N 21 2M7 CAM H5 SING N N 22 2M7 CAD H6 SING N N 23 2M7 NAE H7 SING N N 24 2M7 CAA H9 SING N N 25 2M7 CAN H10 SING N N 26 2M7 CAN H11 SING N N 27 2M7 CAN H12 SING N N 28 2M7 CAB H13 SING N N 29 2M7 OAO H14 SING N N 30 2M7 CAC H15 SING N N 31 2M7 OAP H16 SING N N 32 # 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 2M7 SMILES ACDLabs 12.01 "C(#Cc1ccccc1)C2NC(C)C(O)C2O" 2M7 InChI InChI 1.03 "InChI=1S/C13H15NO2/c1-9-12(15)13(16)11(14-9)8-7-10-5-3-2-4-6-10/h2-6,9,11-16H,1H3/t9-,11-,12+,13-/m0/s1" 2M7 InChIKey InChI 1.03 RPIQJUPODSDSQH-SYEHKZFSSA-N 2M7 SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1N[C@@H](C#Cc2ccccc2)[C@H](O)[C@@H]1O" 2M7 SMILES CACTVS 3.385 "C[CH]1N[CH](C#Cc2ccccc2)[CH](O)[CH]1O" 2M7 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@H]1[C@H]([C@H]([C@@H](N1)C#Cc2ccccc2)O)O" 2M7 SMILES "OpenEye OEToolkits" 1.9.2 "CC1C(C(C(N1)C#Cc2ccccc2)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 2M7 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,3R,4S,5S)-2-methyl-5-(phenylethynyl)pyrrolidine-3,4-diol" 2M7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S,3R,4S,5S)-2-methyl-5-(2-phenylethynyl)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 2M7 "Create component" 2014-04-17 EBI 2M7 "Initial release" 2014-07-08 RCSB 2M7 "Other modification" 2014-07-10 EBI #