data_6YT # _chem_comp.id 6YT _chem_comp.name "N-(3-hydroxypicolinoyl)-S-(pyridin-2-ylmethyl)-L-cysteine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H15 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-10-01 _chem_comp.pdbx_modified_date 2014-09-05 _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 333.362 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6YT _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 4C8R _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 6YT CAK CAK C 0 1 Y N N -98.270 21.614 19.347 -4.380 -1.295 0.985 CAK 6YT 1 6YT CAF CAF C 0 1 Y N N -99.100 21.165 20.330 -5.248 -2.306 0.603 CAF 6YT 2 6YT CAE CAE C 0 1 Y N N -100.434 21.004 20.100 -6.007 -2.125 -0.544 CAE 6YT 3 6YT CAH CAH C 0 1 Y N N -100.951 21.301 18.852 -5.873 -0.952 -1.262 CAH 6YT 4 6YT NAN NAN N 0 1 Y N N -100.128 21.756 17.865 -5.036 -0.012 -0.869 NAN 6YT 5 6YT CAU CAU C 0 1 Y N N -98.788 21.913 18.096 -4.299 -0.149 0.216 CAU 6YT 6 6YT CAL CAL C 0 1 N N N -97.877 22.413 16.987 -3.358 0.955 0.622 CAL 6YT 7 6YT SAQ SAQ S 0 1 N N N -96.285 21.633 17.032 -1.739 0.685 -0.149 SAQ 6YT 8 6YT CB CB C 0 1 N N N -96.844 20.012 16.581 -0.762 2.091 0.448 CB 6YT 9 6YT CA CA C 0 1 N N R -96.259 19.554 15.266 0.655 2.008 -0.123 CA 6YT 10 6YT C C C 0 1 N N N -97.002 20.268 14.155 1.466 3.176 0.373 C 6YT 11 6YT O O O 0 1 N N N -96.730 21.489 13.988 1.078 4.431 0.094 O 6YT 12 6YT OXT OXT O 0 1 N N N -97.841 19.596 13.495 2.467 2.985 1.022 OXT 6YT 13 6YT N N N 0 1 N N N -94.861 19.834 15.208 1.283 0.757 0.310 N 6YT 14 6YT CAS CAS C 0 1 N N N -94.022 19.177 16.029 2.276 0.213 -0.421 CAS 6YT 15 6YT OAB OAB O 0 1 N N N -94.446 18.524 17.118 2.649 0.759 -1.441 OAB 6YT 16 6YT CAV CAV C 0 1 Y N N -92.665 19.145 15.752 2.910 -1.049 0.017 CAV 6YT 17 6YT NAO NAO N 0 1 Y N N -91.810 18.805 16.759 2.498 -1.642 1.132 NAO 6YT 18 6YT CAI CAI C 0 1 Y N N -90.468 18.755 16.527 3.035 -2.764 1.556 CAI 6YT 19 6YT CAG CAG C 0 1 Y N N -89.967 19.042 15.266 4.060 -3.378 0.851 CAG 6YT 20 6YT CAJ CAJ C 0 1 Y N N -90.824 19.375 14.255 4.524 -2.800 -0.317 CAJ 6YT 21 6YT CAT CAT C 0 1 Y N N -92.173 19.426 14.486 3.935 -1.613 -0.749 CAT 6YT 22 6YT OAD OAD O 0 1 N N N -93.064 19.766 13.447 4.354 -1.012 -1.891 OAD 6YT 23 6YT HAK HAK H 0 1 N N N -97.215 21.736 19.541 -3.777 -1.400 1.875 HAK 6YT 24 6YT HAF HAF H 0 1 N N N -98.696 20.934 21.304 -5.332 -3.212 1.184 HAF 6YT 25 6YT HAE HAE H 0 1 N N N -101.082 20.647 20.887 -6.694 -2.891 -0.871 HAE 6YT 26 6YT HAH HAH H 0 1 N N N -102.006 21.173 18.660 -6.461 -0.804 -2.156 HAH 6YT 27 6YT HAL1 HAL1 H 0 0 N N N -98.349 22.200 16.017 -3.761 1.914 0.295 HAL1 6YT 28 6YT HAL2 HAL2 H 0 0 N N N -97.744 23.499 17.100 -3.248 0.959 1.707 HAL2 6YT 29 6YT HB1C HB1C H 0 0 N N N -96.547 19.303 17.368 -1.230 3.022 0.125 HB1C 6YT 30 6YT HB2C HB2C H 0 0 N N N -97.941 20.026 16.495 -0.717 2.066 1.537 HB2C 6YT 31 6YT HA HA H 0 1 N N N -96.428 18.472 15.163 0.609 2.033 -1.212 HA 6YT 32 6YT H H H 0 1 N N N -94.508 20.512 14.563 0.985 0.322 1.124 H 6YT 33 6YT HB HB H 0 1 N N N -97.258 21.838 13.279 1.630 5.147 0.433 HB 6YT 34 6YT HAI HAI H 0 1 N N N -89.793 18.491 17.327 2.672 -3.215 2.467 HAI 6YT 35 6YT HAG HAG H 0 1 N N N -88.903 19.002 15.084 4.492 -4.300 1.211 HAG 6YT 36 6YT HAJ HAJ H 0 1 N N N -90.437 19.598 13.272 5.321 -3.259 -0.882 HAJ 6YT 37 6YT HAD HAD H 0 1 N N N -92.574 19.928 12.649 5.072 -0.378 -1.761 HAD 6YT 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 6YT CAK CAF DOUB Y N 1 6YT CAK CAU SING Y N 2 6YT CAF CAE SING Y N 3 6YT CAE CAH DOUB Y N 4 6YT CAH NAN SING Y N 5 6YT NAN CAU DOUB Y N 6 6YT CAU CAL SING N N 7 6YT CAL SAQ SING N N 8 6YT SAQ CB SING N N 9 6YT CB CA SING N N 10 6YT CA C SING N N 11 6YT CA N SING N N 12 6YT C O SING N N 13 6YT C OXT DOUB N N 14 6YT N CAS SING N N 15 6YT CAS OAB DOUB N N 16 6YT CAS CAV SING N N 17 6YT CAV NAO SING Y N 18 6YT CAV CAT DOUB Y N 19 6YT NAO CAI DOUB Y N 20 6YT CAI CAG SING Y N 21 6YT CAG CAJ DOUB Y N 22 6YT CAJ CAT SING Y N 23 6YT CAT OAD SING N N 24 6YT CAK HAK SING N N 25 6YT CAF HAF SING N N 26 6YT CAE HAE SING N N 27 6YT CAH HAH SING N N 28 6YT CAL HAL1 SING N N 29 6YT CAL HAL2 SING N N 30 6YT CB HB1C SING N N 31 6YT CB HB2C SING N N 32 6YT CA HA SING N N 33 6YT N H SING N N 34 6YT O HB SING N N 35 6YT CAI HAI SING N N 36 6YT CAG HAG SING N N 37 6YT CAJ HAJ SING N N 38 6YT OAD HAD 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 6YT SMILES ACDLabs 12.01 "O=C(c1ncccc1O)NC(C(=O)O)CSCc2ncccc2" 6YT InChI InChI 1.03 "InChI=1S/C15H15N3O4S/c19-12-5-3-7-17-13(12)14(20)18-11(15(21)22)9-23-8-10-4-1-2-6-16-10/h1-7,11,19H,8-9H2,(H,18,20)(H,21,22)/t11-/m0/s1" 6YT InChIKey InChI 1.03 KMBXCWNZAPWGKZ-NSHDSACASA-N 6YT SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@H](CSCc1ccccn1)NC(=O)c2ncccc2O" 6YT SMILES CACTVS 3.385 "OC(=O)[CH](CSCc1ccccn1)NC(=O)c2ncccc2O" 6YT SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccnc(c1)CSC[C@@H](C(=O)O)NC(=O)c2c(cccn2)O" 6YT SMILES "OpenEye OEToolkits" 1.9.2 "c1ccnc(c1)CSCC(C(=O)O)NC(=O)c2c(cccn2)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 6YT "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(3-hydroxypyridin-2-yl)carbonyl]-S-(pyridin-2-ylmethyl)-L-cysteine" 6YT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R)-2-[(3-oxidanylpyridin-2-yl)carbonylamino]-3-(pyridin-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 6YT "Create component" 2013-10-01 EBI 6YT "Initial release" 2014-05-14 RCSB 6YT "Modify descriptor" 2014-09-05 RCSB #