data_CPM # _chem_comp.id CPM _chem_comp.name "S-(2-CARBOXY-3-PHENYLPROPYL)THIODIIMINE-S-METHANE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H16 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 240.322 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CPM _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1CPS _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 CPM CA1 CA1 C 0 1 N N N -2.768 30.804 -6.553 -0.976 -0.106 1.825 CA1 CPM 1 CPM CA CA C 0 1 N N S -2.592 29.898 -7.910 -0.667 0.252 0.371 CA CPM 2 CPM C C C 0 1 N N N -0.919 29.777 -8.051 -1.949 0.292 -0.419 C CPM 3 CPM O O O 0 1 N N N -0.140 30.864 -7.676 -2.834 -0.494 -0.176 O CPM 4 CPM CB CB C 0 1 N N N -2.975 31.166 -8.940 0.267 -0.801 -0.226 CB CPM 5 CPM CG CG C 0 1 Y N N -2.580 30.442 -10.391 0.572 -0.447 -1.659 CG CPM 6 CPM CD1 CD1 C 0 1 Y N N -3.827 29.838 -11.140 1.659 0.351 -1.958 CD1 CPM 7 CPM CD2 CD2 C 0 1 Y N N -1.129 30.442 -10.812 -0.232 -0.928 -2.675 CD2 CPM 8 CPM CE1 CE1 C 0 1 Y N N -3.237 29.173 -12.497 1.938 0.675 -3.272 CE1 CPM 9 CPM CE2 CE2 C 0 1 Y N N -0.740 29.717 -12.217 0.044 -0.600 -3.989 CE2 CPM 10 CPM CZ CZ C 0 1 Y N N -2.108 29.173 -12.825 1.130 0.199 -4.288 CZ CPM 11 CPM OXT OXT O 0 1 N N N -0.600 28.569 -8.519 -2.109 1.201 -1.394 OXT CPM 12 CPM S S S 0 1 N N N -2.841 29.717 -5.196 0.537 0.024 2.815 S CPM 13 CPM N1 N1 N 0 1 N N N -3.814 28.509 -5.664 1.165 1.361 2.590 N1 CPM 14 CPM N2 N2 N 0 1 N N N -1.402 29.294 -4.727 1.493 -1.048 2.408 N2 CPM 15 CPM CM CM C 0 1 N N N -3.631 30.562 -3.885 0.129 -0.163 4.573 CM CPM 16 CPM HA11 1HA1 H 0 0 N N N -1.974 31.579 -6.444 -1.356 -1.126 1.875 HA11 CPM 17 CPM HA12 2HA1 H 0 0 N N N -3.642 31.493 -6.603 -1.727 0.580 2.217 HA12 CPM 18 CPM HA HA H 0 1 N N N -3.114 28.918 -8.012 -0.186 1.229 0.332 HA CPM 19 CPM HB1 1HB H 0 1 N N N -4.008 31.576 -8.856 1.195 -0.829 0.345 HB1 CPM 20 CPM HB2 2HB H 0 1 N N N -2.484 32.143 -8.725 -0.213 -1.778 -0.187 HB2 CPM 21 CPM HD1 HD1 H 0 1 N N N -4.873 29.872 -10.793 2.290 0.724 -1.164 HD1 CPM 22 CPM HD2 HD2 H 0 1 N N N -0.405 30.935 -10.141 -1.081 -1.553 -2.442 HD2 CPM 23 CPM HE1 HE1 H 0 1 N N N -3.681 28.625 -13.345 2.787 1.301 -3.505 HE1 CPM 24 CPM HE2 HE2 H 0 1 N N N 0.260 29.614 -12.670 -0.587 -0.972 -4.783 HE2 CPM 25 CPM HZ HZ H 0 1 N N N -2.345 28.631 -13.756 1.348 0.453 -5.315 HZ CPM 26 CPM HXT HXT H 0 1 N N N 0.344 28.500 -8.598 -2.932 1.227 -1.901 HXT CPM 27 CPM HN1 HN1 H 0 1 N N N -4.778 28.659 -5.369 0.664 2.170 2.780 HN1 CPM 28 CPM HN2 HN2 H 0 1 N N N -1.172 28.347 -5.031 1.238 -1.981 2.491 HN2 CPM 29 CPM HM1 1HM H 0 1 N N N -3.677 29.865 -3.015 1.039 -0.084 5.168 HM1 CPM 30 CPM HM2 2HM H 0 1 N N N -3.142 31.533 -3.637 -0.567 0.620 4.870 HM2 CPM 31 CPM HM3 3HM H 0 1 N N N -4.629 30.968 -4.169 -0.328 -1.138 4.737 HM3 CPM 32 # 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 CPM CA1 CA SING N N 1 CPM CA1 S SING N N 2 CPM CA1 HA11 SING N N 3 CPM CA1 HA12 SING N N 4 CPM CA C SING N N 5 CPM CA CB SING N N 6 CPM CA HA SING N N 7 CPM C O DOUB N N 8 CPM C OXT SING N N 9 CPM CB CG SING N N 10 CPM CB HB1 SING N N 11 CPM CB HB2 SING N N 12 CPM CG CD1 DOUB Y N 13 CPM CG CD2 SING Y N 14 CPM CD1 CE1 SING Y N 15 CPM CD1 HD1 SING N N 16 CPM CD2 CE2 DOUB Y N 17 CPM CD2 HD2 SING N N 18 CPM CE1 CZ DOUB Y N 19 CPM CE1 HE1 SING N N 20 CPM CE2 CZ SING Y N 21 CPM CE2 HE2 SING N N 22 CPM CZ HZ SING N N 23 CPM OXT HXT SING N N 24 CPM S N1 DOUB N N 25 CPM S N2 DOUB N N 26 CPM S CM SING N N 27 CPM N1 HN1 SING N N 28 CPM N2 HN2 SING N N 29 CPM CM HM1 SING N N 30 CPM CM HM2 SING N N 31 CPM CM HM3 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 CPM SMILES ACDLabs 10.04 "O=C(O)C(CS(=N)(=N)C)Cc1ccccc1" CPM SMILES_CANONICAL CACTVS 3.341 "C[S](=N)(=N)C[C@@H](Cc1ccccc1)C(O)=O" CPM SMILES CACTVS 3.341 "C[S](=N)(=N)C[CH](Cc1ccccc1)C(O)=O" CPM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CS(=N)(=N)C[C@@H](Cc1ccccc1)C(=O)O" CPM SMILES "OpenEye OEToolkits" 1.5.0 "CS(=N)(=N)CC(Cc1ccccc1)C(=O)O" CPM InChI InChI 1.03 "InChI=1S/C11H16N2O2S/c1-16(12,13)8-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10,12-13H,7-8H2,1H3,(H,14,15)/t10-/m1/s1" CPM InChIKey InChI 1.03 FKHYVJWYNYZPCA-SNVBAGLBSA-N # 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 CPM "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-benzyl-3-(S-methylsulfonodiimidoyl)propanoic acid" CPM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[(methylsulfonodiimidoyl)methyl]-3-phenyl-propanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CPM "Create component" 1999-07-08 RCSB CPM "Modify descriptor" 2011-06-04 RCSB #