data_MD3 # _chem_comp.id MD3 _chem_comp.name "N-(carboxycarbonyl)-S-(naphthalen-2-ylmethyl)-L-cysteine" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C16 H15 N O5 S" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-08-11 _chem_comp.pdbx_modified_date 2012-03-02 _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 333.359 _chem_comp.one_letter_code C _chem_comp.three_letter_code MD3 _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 3T4V _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 MD3 C16 C C 0 1 Y N N -1.734 5.205 6.360 -4.839 -1.324 1.299 C16 MD3 1 MD3 N N N 0 1 N N N -3.365 0.585 1.033 2.984 -0.349 0.252 N MD3 2 MD3 O05 O O 0 1 N N N -1.500 -1.209 1.832 3.101 -3.036 0.941 O05 MD3 3 MD3 SG S S 0 1 N N N -3.086 3.908 0.140 0.226 0.897 -0.184 SG MD3 4 MD3 C01 C01 C 0 1 N N N -2.151 -0.686 2.779 3.671 -2.691 -0.072 C01 MD3 5 MD3 OXT O01 O 0 1 N Y N -4.127 0.062 -1.430 4.384 3.056 0.082 OXT MD3 6 MD3 C02 C02 C 0 1 N N N -3.246 0.230 2.401 3.642 -1.258 -0.494 C02 MD3 7 MD3 O O02 O 0 1 N N N -4.706 2.122 -1.770 5.015 1.138 0.982 O MD3 8 MD3 CA C03 C 0 1 N N R -4.395 1.406 0.496 2.956 1.056 -0.161 CA MD3 9 MD3 O03 O03 O 0 1 N N N -4.012 0.634 3.228 4.213 -0.912 -1.508 O03 MD3 10 MD3 C C04 C 0 1 N N N -4.407 1.196 -0.984 4.194 1.753 0.343 C MD3 11 MD3 O04 O04 O 0 1 N N N -1.918 -0.955 3.997 4.328 -3.598 -0.817 O04 MD3 12 MD3 CB C05 C 0 1 N N N -4.341 2.865 0.849 1.715 1.735 0.423 CB MD3 13 MD3 C06 C06 C 0 1 N N N -2.668 4.944 1.522 -1.117 1.829 0.603 C06 MD3 14 MD3 C07 C07 C 0 1 Y N N -2.063 4.364 2.762 -2.443 1.245 0.191 C07 MD3 15 MD3 C08 C08 C 0 1 Y N N -1.328 3.183 2.708 -3.083 1.730 -0.948 C08 MD3 16 MD3 C09 C09 C 0 1 Y N N -0.740 2.694 3.868 -4.282 1.225 -1.348 C09 MD3 17 MD3 C10 C10 C 0 1 Y N N -0.874 3.353 5.091 -4.886 0.198 -0.604 C10 MD3 18 MD3 C11 C11 C 0 1 Y N N -2.191 5.038 3.970 -2.998 0.250 0.936 C11 MD3 19 MD3 C12 C12 C 0 1 Y N N -1.594 4.539 5.139 -4.235 -0.297 0.555 C12 MD3 20 MD3 C13 C13 C 0 1 Y N N -0.289 2.832 6.263 -6.123 -0.349 -0.985 C13 MD3 21 MD3 C14 C14 C 0 1 Y N N -0.414 3.512 7.473 -6.681 -1.340 -0.236 C14 MD3 22 MD3 C15 C15 C 0 1 Y N N -1.155 4.701 7.518 -6.039 -1.829 0.899 C15 MD3 23 MD3 H16 H H 0 1 N N N -2.300 6.124 6.404 -4.353 -1.713 2.181 H16 MD3 24 MD3 H2 HN H 0 1 N Y N -2.675 0.233 0.400 2.528 -0.625 1.063 H2 MD3 25 MD3 HXT HO01 H 0 1 N Y N -4.187 0.070 -2.378 5.193 3.459 0.427 HXT MD3 26 MD3 HA H03 H 0 1 N N N -5.336 1.089 0.969 2.924 1.115 -1.249 HA MD3 27 MD3 HO04 HO04 H 0 0 N N N -1.207 -1.583 4.053 4.319 -4.513 -0.504 HO04 MD3 28 MD3 HB2 H05 H 0 1 N N N -4.195 2.910 1.938 1.695 2.781 0.115 HB2 MD3 29 MD3 HB3 H05A H 0 1 N N N -5.305 3.291 0.533 1.747 1.677 1.510 HB3 MD3 30 MD3 H06 H06 H 0 1 N N N -1.934 5.670 1.142 -1.014 1.768 1.687 H06 MD3 31 MD3 H06A H06A H 0 0 N N N -3.610 5.415 1.840 -1.066 2.872 0.291 H06A MD3 32 MD3 H08 H08 H 0 1 N N N -1.216 2.652 1.774 -2.621 2.520 -1.522 H08 MD3 33 MD3 H09 H09 H 0 1 N N N -0.165 1.781 3.822 -4.766 1.612 -2.232 H09 MD3 34 MD3 H11 H11 H 0 1 N N N -2.757 5.957 4.011 -2.490 -0.116 1.816 H11 MD3 35 MD3 H13 H13 H 0 1 N N N 0.258 1.902 6.223 -6.630 0.018 -1.865 H13 MD3 36 MD3 H14 H14 H 0 1 N N N 0.055 3.127 8.366 -7.632 -1.758 -0.531 H14 MD3 37 MD3 H15 H15 H 0 1 N N N -1.276 5.226 8.454 -6.499 -2.622 1.471 H15 MD3 38 # 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 MD3 C12 C16 DOUB Y N 1 MD3 C16 C15 SING Y N 2 MD3 C16 H16 SING N N 3 MD3 CA N SING N N 4 MD3 N C02 SING N N 5 MD3 N H2 SING N N 6 MD3 O05 C01 DOUB N N 7 MD3 SG CB SING N N 8 MD3 SG C06 SING N N 9 MD3 C02 C01 SING N N 10 MD3 C01 O04 SING N N 11 MD3 OXT C SING N N 12 MD3 OXT HXT SING N N 13 MD3 C02 O03 DOUB N N 14 MD3 O C DOUB N N 15 MD3 C CA SING N N 16 MD3 CA CB SING N N 17 MD3 CA HA SING N N 18 MD3 O04 HO04 SING N N 19 MD3 CB HB2 SING N N 20 MD3 CB HB3 SING N N 21 MD3 C06 C07 SING N N 22 MD3 C06 H06 SING N N 23 MD3 C06 H06A SING N N 24 MD3 C08 C07 SING Y N 25 MD3 C07 C11 DOUB Y N 26 MD3 C08 C09 DOUB Y N 27 MD3 C08 H08 SING N N 28 MD3 C09 C10 SING Y N 29 MD3 C09 H09 SING N N 30 MD3 C10 C12 SING Y N 31 MD3 C10 C13 DOUB Y N 32 MD3 C11 C12 SING Y N 33 MD3 C11 H11 SING N N 34 MD3 C13 C14 SING Y N 35 MD3 C13 H13 SING N N 36 MD3 C14 C15 DOUB Y N 37 MD3 C14 H14 SING N N 38 MD3 C15 H15 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 MD3 SMILES ACDLabs 12.01 "O=C(O)C(=O)NC(C(=O)O)CSCc2ccc1c(cccc1)c2" MD3 InChI InChI 1.03 "InChI=1S/C16H15NO5S/c18-14(16(21)22)17-13(15(19)20)9-23-8-10-5-6-11-3-1-2-4-12(11)7-10/h1-7,13H,8-9H2,(H,17,18)(H,19,20)(H,21,22)/t13-/m0/s1" MD3 InChIKey InChI 1.03 TUTBXYUXRIILSH-ZDUSSCGKSA-N MD3 SMILES_CANONICAL CACTVS 3.370 "OC(=O)[C@H](CSCc1ccc2ccccc2c1)NC(=O)C(O)=O" MD3 SMILES CACTVS 3.370 "OC(=O)[CH](CSCc1ccc2ccccc2c1)NC(=O)C(O)=O" MD3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1ccc2cc(ccc2c1)CSC[C@@H](C(=O)O)NC(=O)C(=O)O" MD3 SMILES "OpenEye OEToolkits" 1.7.2 "c1ccc2cc(ccc2c1)CSCC(C(=O)O)NC(=O)C(=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 MD3 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(carboxycarbonyl)-S-(naphthalen-2-ylmethyl)-L-cysteine" MD3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2R)-2-(carboxycarbonylamino)-3-(naphthalen-2-ylmethylsulfanyl)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 MD3 "Create component" 2011-08-11 RCSB #