data_NYB # _chem_comp.id NYB _chem_comp.name "N-METHYL-S-[(1R)-1-METHYLPROPYL]-L-CYSTEINE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C8 H17 N O2 S" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-07-14 _chem_comp.pdbx_modified_date 2023-11-03 _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 191.291 _chem_comp.one_letter_code C _chem_comp.three_letter_code NYB _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 193D _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 NYB N N N 0 1 N N N Y Y N 2.710 1.222 17.127 1.635 -1.253 0.735 N NYB 1 NYB CA CA C 0 1 N N R Y N N 1.445 1.960 17.502 1.517 -0.219 -0.303 CA NYB 2 NYB CB CB C 0 1 N N N N N N 1.153 1.577 19.052 0.257 0.612 -0.054 CB NYB 3 NYB SG SG S 0 1 N N N N N N 2.006 2.505 20.356 -1.200 -0.468 -0.108 SG NYB 4 NYB CD CD C 0 1 N N R N N N 1.743 1.408 21.778 -2.570 0.679 0.203 CD NYB 5 NYB CE1 CE1 C 0 1 N N N N N N 2.048 2.096 23.111 -2.447 1.247 1.618 CE1 NYB 6 NYB CE2 CE2 C 0 1 N N N N N N 2.550 0.083 21.724 -3.899 -0.066 0.066 CE2 NYB 7 NYB CF CF C 0 1 N N N N N N 2.077 -0.937 22.796 -4.079 -0.527 -1.381 CF NYB 8 NYB CN CN C 0 1 N N N N N N 3.982 1.722 17.774 2.435 -2.389 0.258 CN NYB 9 NYB C C C 0 1 N N N Y N Y 1.564 3.516 17.312 2.727 0.678 -0.257 C NYB 10 NYB O O O 0 1 N N N Y N Y 1.605 4.236 18.311 3.341 0.813 0.775 O NYB 11 NYB OXT OXT O 0 1 N Y N Y N Y 1.613 4.032 16.085 3.123 1.327 -1.364 OXT NYB 12 NYB H H H 0 1 N Y N Y Y N 2.591 0.267 17.400 2.022 -0.870 1.584 H NYB 13 NYB HA HA H 0 1 N N N Y N N 0.619 1.660 16.841 1.453 -0.693 -1.282 HA NYB 14 NYB HN1 HN1 H 0 1 N N N N N N 4.761 1.843 17.007 1.965 -2.819 -0.627 HN1 NYB 15 NYB HN2 HN2 H 0 1 N N N N N N 3.790 2.691 18.258 3.439 -2.046 0.004 HN2 NYB 16 NYB HN3 HN3 H 0 1 N N N N N N 4.320 0.995 18.528 2.497 -3.145 1.041 HN3 NYB 17 NYB HB1 HB1 H 0 1 N N N N N N 0.076 1.730 19.214 0.322 1.085 0.926 HB1 NYB 18 NYB HB2 HB2 H 0 1 N Y N N N N 1.534 0.550 19.155 0.169 1.378 -0.823 HB2 NYB 19 NYB HD HD H 0 1 N N N N N N 0.673 1.160 21.713 -2.533 1.493 -0.520 HD NYB 20 NYB HE11 HE11 H 0 0 N N N N N N 2.121 1.340 23.906 -2.484 0.433 2.342 HE11 NYB 21 NYB HE12 HE12 H 0 0 N N N N N N 3.001 2.639 23.033 -1.500 1.778 1.716 HE12 NYB 22 NYB HE13 HE13 H 0 0 N N N N N N 1.241 2.803 23.351 -3.271 1.937 1.806 HE13 NYB 23 NYB HE21 HE21 H 0 0 N N N N N N 2.417 -0.368 20.729 -3.900 -0.933 0.727 HE21 NYB 24 NYB HE22 HE22 H 0 0 N N N N N N 3.605 0.320 21.924 -4.718 0.599 0.340 HE22 NYB 25 NYB HF1 HF1 H 0 1 N N N N N N 1.965 -1.929 22.335 -4.078 0.340 -2.042 HF1 NYB 26 NYB HF2 HF2 H 0 1 N N N N N N 2.821 -0.990 23.604 -3.260 -1.193 -1.655 HF2 NYB 27 NYB HF3 HF3 H 0 1 N N N N N N 1.110 -0.613 23.208 -5.026 -1.058 -1.479 HF3 NYB 28 NYB HXT HXT H 0 1 N Y N Y N Y 1.680 4.978 16.141 3.905 1.891 -1.286 HXT NYB 29 # 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 NYB N CA SING N N 1 NYB N CN SING N N 2 NYB CA CB SING N N 3 NYB CA C SING N N 4 NYB CB SG SING N N 5 NYB SG CD SING N N 6 NYB CD CE1 SING N N 7 NYB CD CE2 SING N N 8 NYB CE2 CF SING N N 9 NYB C O DOUB N N 10 NYB C OXT SING N N 11 NYB N H SING N N 12 NYB CA HA SING N N 13 NYB CN HN1 SING N N 14 NYB CN HN2 SING N N 15 NYB CN HN3 SING N N 16 NYB CB HB1 SING N N 17 NYB CB HB2 SING N N 18 NYB CD HD SING N N 19 NYB CE1 HE11 SING N N 20 NYB CE1 HE12 SING N N 21 NYB CE1 HE13 SING N N 22 NYB CE2 HE21 SING N N 23 NYB CE2 HE22 SING N N 24 NYB CF HF1 SING N N 25 NYB CF HF2 SING N N 26 NYB CF HF3 SING N N 27 NYB OXT HXT SING N N 28 # 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 NYB SMILES ACDLabs 10.04 "O=C(O)C(NC)CSC(CC)C" NYB SMILES_CANONICAL CACTVS 3.352 "CC[C@@H](C)SC[C@H](NC)C(O)=O" NYB SMILES CACTVS 3.352 "CC[CH](C)SC[CH](NC)C(O)=O" NYB SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CC[C@@H](C)SC[C@@H](C(=O)O)NC" NYB SMILES "OpenEye OEToolkits" 1.6.1 "CCC(C)SCC(C(=O)O)NC" NYB InChI InChI 1.03 "InChI=1S/C8H17NO2S/c1-4-6(2)12-5-7(9-3)8(10)11/h6-7,9H,4-5H2,1-3H3,(H,10,11)/t6-,7+/m1/s1" NYB InChIKey InChI 1.03 UXCFOODULRZHMV-RQJHMYQMSA-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 NYB "SYSTEMATIC NAME" ACDLabs 10.04 "N-methyl-S-[(1R)-1-methylpropyl]-L-cysteine" NYB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2R)-3-[(2R)-butan-2-yl]sulfanyl-2-methylamino-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 NYB "Create component" 2010-07-14 EBI NYB "Modify descriptor" 2011-06-04 RCSB NYB "Modify one letter code" 2019-10-07 PDBE NYB "Modify backbone" 2023-11-03 PDBE #