data_CSX
#
_chem_comp.id CSX
_chem_comp.name 'S-OXY CYSTEINE'
_chem_comp.type 'L-PEPTIDE LINKING'
_chem_comp.pdbx_type ATOMP
_chem_comp.formula 'C3 H7 N O3 S'
_chem_comp.mon_nstd_parent_comp_id CYS
_chem_comp.pdbx_synonyms ?
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 1999-07-08
_chem_comp.pdbx_modified_date 2024-09-27
_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 137.158
_chem_comp.one_letter_code C
_chem_comp.three_letter_code CSX
_chem_comp.pdbx_model_coordinates_details ?
_chem_comp.pdbx_model_coordinates_missing_flag N
_chem_comp.pdbx_ideal_coordinates_details 'OpenEye/OEToolkits V1.4.2'
_chem_comp.pdbx_ideal_coordinates_missing_flag N
_chem_comp.pdbx_model_coordinates_db_code ?
_chem_comp.pdbx_subcomponent_list ?
_chem_comp.pdbx_processing_site RCSB
_chem_comp.pdbx_pcm Y
#
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
CSX N N N 0 1 N N N Y Y N 41.659 31.786 57.854 1.094 -2.077 1.588 N CSX 1
CSX CA CA C 0 1 N N R Y N N 42.086 33.075 57.316 1.330 -0.632 1.619 CA CSX 2
CSX CB CB C 0 1 N N N N N N 41.364 33.411 56.000 1.068 -0.026 0.243 CB CSX 3
CSX SG SG S 0 1 N N S N N N 42.074 34.830 55.077 1.344 1.776 0.235 SG CSX 4
CSX C C C 0 1 N N N Y N Y 41.751 34.115 58.379 0.384 -0.069 2.661 C CSX 5
CSX O O O 0 1 N N N Y N Y 40.683 34.061 59.006 -0.738 -0.488 2.910 O CSX 6
CSX OXT OXT O 0 1 N Y N Y N Y 42.677 35.039 58.598 0.937 1.004 3.284 OXT CSX 7
CSX OD OD O 0 1 N N N N N N 40.973 35.450 54.275 2.822 2.000 0.228 OD CSX 8
CSX H 1HN H 0 1 N N N Y Y N 42.137 31.563 58.726 0.330 -2.412 1.046 H CSX 9
CSX H2 2HN H 0 1 N Y N Y Y N 41.772 31.040 57.167 1.569 -2.640 2.257 H2 CSX 10
CSX HA HA H 0 1 N N N Y N N 43.176 33.054 57.082 2.364 -0.469 1.944 HA CSX 11
CSX HB2 1HB H 0 1 N N N N N N 41.313 32.509 55.345 1.755 -0.439 -0.504 HB2 CSX 12
CSX HB3 2HB H 0 1 N N N N N N 40.277 33.575 56.186 0.041 -0.203 -0.097 HB3 CSX 13
CSX HG HS H 0 1 N N N N N N 42.565 35.701 55.908 1.051 2.029 -1.051 HG CSX 14
CSX HXT HXT H 0 1 N Y N Y N Y 42.468 35.687 59.260 0.330 1.393 3.949 HXT CSX 15
#
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
CSX N CA SING N N 1
CSX N H SING N N 2
CSX N H2 SING N N 3
CSX CA CB SING N N 4
CSX CA C SING N N 5
CSX CA HA SING N N 6
CSX CB SG SING N N 7
CSX CB HB2 SING N N 8
CSX CB HB3 SING N N 9
CSX SG OD DOUB N N 10
CSX SG HG SING N N 11
CSX C O DOUB N N 12
CSX C OXT SING N N 13
CSX OXT HXT SING N N 14
#
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
CSX SMILES ACDLabs 10.04 'O=C(O)C(N)CS=O'
CSX SMILES_CANONICAL CACTVS 3.341 'N[C@@H](C[S@@H]=O)C(O)=O'
CSX SMILES CACTVS 3.341 'N[CH](C[SH]=O)C(O)=O'
CSX SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 'C([C@@H](C(=O)O)N)[S@H]=O'
CSX SMILES 'OpenEye OEToolkits' 1.5.0 'C(C(C(=O)O)N)S=O'
CSX InChI InChI 1.03 'InChI=1S/C3H7NO3S/c4-2(1-8-7)3(5)6/h2,8H,1,4H2,(H,5,6)/t2-/m0/s1'
CSX InChIKey InChI 1.03 BHLMCOCHAVMHLD-REOHCLBHSA-N
#
_pdbx_chem_comp_identifier.comp_id CSX
_pdbx_chem_comp_identifier.type 'SYSTEMATIC NAME'
_pdbx_chem_comp_identifier.program ACDLabs
_pdbx_chem_comp_identifier.program_version 10.04
_pdbx_chem_comp_identifier.identifier '3-(oxidosulfanyl)-L-alanine'
#
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
CSX 'Create component' 1999-07-08 RCSB
CSX 'Modify descriptor' 2011-06-04 RCSB
CSX 'Modify backbone' 2023-11-03 PDBE
CSX 'Modify PCM' 2024-09-27 PDBE
#
_pdbx_chem_comp_pcm.pcm_id 1
_pdbx_chem_comp_pcm.comp_id CSX
_pdbx_chem_comp_pcm.modified_residue_id CYS
_pdbx_chem_comp_pcm.type Oxidation
_pdbx_chem_comp_pcm.category 'Named protein modification'
_pdbx_chem_comp_pcm.position 'Amino-acid side chain'
_pdbx_chem_comp_pcm.polypeptide_position 'Any position'
_pdbx_chem_comp_pcm.comp_id_linking_atom ?
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom ?
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession ?
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession ?
#
_pdbe_chem_comp_drugbank_details.comp_id CSX
_pdbe_chem_comp_drugbank_details.drugbank_id DB03382
_pdbe_chem_comp_drugbank_details.type 'small molecule'
_pdbe_chem_comp_drugbank_details.name S-oxy-L-cysteine
_pdbe_chem_comp_drugbank_details.description ?
_pdbe_chem_comp_drugbank_details.cas_number ?
_pdbe_chem_comp_drugbank_details.mechanism_of_action ?
#
loop_
_pdbe_chem_comp_synonyms.comp_id
_pdbe_chem_comp_synonyms.name
_pdbe_chem_comp_synonyms.provenance
_pdbe_chem_comp_synonyms.type
CSX 3-(oxidosulfanyl)-L-alanine DrugBank ?
CSX 'cysteine S-oxide' DrugBank ?
CSX 'cysteine sulfoxide' DrugBank ?
CSX 'cysteine sulphoxide' DrugBank ?
CSX 'L-cysteine S-oxide' DrugBank ?
CSX 'L-cysteine sulfoxide' DrugBank ?
CSX 'L-cysteine sulphoxide' DrugBank ?
CSX S-oxo-L-cysteine DrugBank ?
CSX S-oxocysteine DrugBank ?
#
_pdbe_chem_comp_drugbank_classification.comp_id CSX
_pdbe_chem_comp_drugbank_classification.drugbank_id DB03382
_pdbe_chem_comp_drugbank_classification.parent 'L-alpha-amino acids'
_pdbe_chem_comp_drugbank_classification.kingdom 'Organic compounds'
_pdbe_chem_comp_drugbank_classification.class 'Carboxylic acids and derivatives'
_pdbe_chem_comp_drugbank_classification.superclass 'Organic acids and derivatives'
_pdbe_chem_comp_drugbank_classification.description
'This compound belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.'
#
loop_
_pdbe_chem_comp_drugbank_targets.comp_id
_pdbe_chem_comp_drugbank_targets.drugbank_id
_pdbe_chem_comp_drugbank_targets.name
_pdbe_chem_comp_drugbank_targets.organism
_pdbe_chem_comp_drugbank_targets.uniprot_id
_pdbe_chem_comp_drugbank_targets.pharmacologically_active
_pdbe_chem_comp_drugbank_targets.ordinal
CSX DB03382 'Aspartate 1-decarboxylase' 'Shigella flexneri' P0A793 unknown 1
CSX DB03382 'Prolyl endopeptidase' Humans P48147 unknown 2
CSX DB03382 Exopolyphosphatase 'Aquifex aeolicus (strain VF5)' O67040 unknown 3
CSX DB03382 'Conserved protein' 'Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)' O53240 unknown 4
CSX DB03382 'Probable thiol peroxidase' 'Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)' P9WG35 unknown 5
CSX DB03382 'Superoxide dismutase [Cu-Zn]' Humans P00441 unknown 6
CSX DB03382 'NADH peroxidase' 'Enterococcus faecalis (strain ATCC 700802 / V583)' P37062 unknown 7
#
loop_
_software.name
_software.version
_software.description
rdkit 2023.09.6 'Core functionality.'
pdbeccdutils 0.8.6 'Wrapper to provide 2D templates and molecular fragments.'
#
loop_
_pdbe_chem_comp_atom_depiction.comp_id
_pdbe_chem_comp_atom_depiction.atom_id
_pdbe_chem_comp_atom_depiction.element
_pdbe_chem_comp_atom_depiction.model_Cartn_x
_pdbe_chem_comp_atom_depiction.model_Cartn_y
_pdbe_chem_comp_atom_depiction.pdbx_ordinal
CSX N N 3.805 1.500 1
CSX CA C 5.104 0.750 2
CSX CB C 5.104 -0.750 3
CSX SG S 3.805 -1.500 4
CSX C C 6.404 1.500 5
CSX O O 7.702 0.750 6
CSX OXT O 6.404 3.000 7
CSX OD O 3.805 -3.000 8
#
loop_
_pdbe_chem_comp_bond_depiction.comp_id
_pdbe_chem_comp_bond_depiction.atom_id_1
_pdbe_chem_comp_bond_depiction.atom_id_2
_pdbe_chem_comp_bond_depiction.value_order
_pdbe_chem_comp_bond_depiction.bond_dir
_pdbe_chem_comp_bond_depiction.pdbx_ordinal
CSX CA N SINGLE BEGINDASH 1
CSX CA CB SINGLE NONE 2
CSX CA C SINGLE NONE 3
CSX SG CB SINGLE BEGINDASH 4
CSX SG OD DOUBLE NONE 5
CSX C O DOUBLE NONE 6
CSX C OXT SINGLE NONE 7
#
_pdbe_chem_comp_substructure.comp_id CSX
_pdbe_chem_comp_substructure.substructure_name peptide
_pdbe_chem_comp_substructure.id F1
_pdbe_chem_comp_substructure.substructure_type fragment
_pdbe_chem_comp_substructure.substructure_smiles NCC=O
_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/C2H5NO/c3-1-2-4/h2H,1,3H2
_pdbe_chem_comp_substructure.substructure_inchikeys LYIIBVSRGJSHAV-UHFFFAOYSA-N
#
loop_
_pdbe_chem_comp_substructure_mapping.comp_id
_pdbe_chem_comp_substructure_mapping.atom_id
_pdbe_chem_comp_substructure_mapping.substructure_id
_pdbe_chem_comp_substructure_mapping.substructure_ordinal
CSX O F1 1
CSX C F1 1
CSX CA F1 1
CSX N F1 1
#
_pdbe_chem_comp_rdkit_properties.comp_id CSX
_pdbe_chem_comp_rdkit_properties.exactmw 137.015
_pdbe_chem_comp_rdkit_properties.amw 137.160
_pdbe_chem_comp_rdkit_properties.lipinskiHBA 4
_pdbe_chem_comp_rdkit_properties.lipinskiHBD 3
_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 4
_pdbe_chem_comp_rdkit_properties.NumHBD 3
_pdbe_chem_comp_rdkit_properties.NumHBA 4
_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 8
_pdbe_chem_comp_rdkit_properties.NumAtoms 15
_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 5
_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0
_pdbe_chem_comp_rdkit_properties.FractionCSP3 0.667
_pdbe_chem_comp_rdkit_properties.NumRings 0
_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0
_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0
_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0
_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0
_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0
_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0
_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0
_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0
_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0
_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 2
_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0
_pdbe_chem_comp_rdkit_properties.labuteASA 59.889
_pdbe_chem_comp_rdkit_properties.tpsa 80.390
_pdbe_chem_comp_rdkit_properties.CrippenClogP -1.656
_pdbe_chem_comp_rdkit_properties.CrippenMR 30.016
_pdbe_chem_comp_rdkit_properties.chi0v 4.397
_pdbe_chem_comp_rdkit_properties.chi1v 2.244
_pdbe_chem_comp_rdkit_properties.chi2v 0.608
_pdbe_chem_comp_rdkit_properties.chi3v 0.608
_pdbe_chem_comp_rdkit_properties.chi4v 0.243
_pdbe_chem_comp_rdkit_properties.chi0n 10.580
_pdbe_chem_comp_rdkit_properties.chi1n 4.714
_pdbe_chem_comp_rdkit_properties.chi2n 0.332
_pdbe_chem_comp_rdkit_properties.chi3n 0.332
_pdbe_chem_comp_rdkit_properties.chi4n 0.081
_pdbe_chem_comp_rdkit_properties.hallKierAlpha -0.420
_pdbe_chem_comp_rdkit_properties.kappa1 1.780
_pdbe_chem_comp_rdkit_properties.kappa2 3.566
_pdbe_chem_comp_rdkit_properties.kappa3 2.703
_pdbe_chem_comp_rdkit_properties.Phi 0.793
#
loop_
_pdbe_chem_comp_external_mappings.comp_id
_pdbe_chem_comp_external_mappings.source
_pdbe_chem_comp_external_mappings.resource
_pdbe_chem_comp_external_mappings.resource_id
CSX UniChem DrugBank DB03382
CSX UniChem ChEBI 41630
CSX UniChem MetaboLights MTBLC41630
#
loop_
_pdbe_chem_comp_rdkit_conformer.comp_id
_pdbe_chem_comp_rdkit_conformer.atom_id
_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit
_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit
_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit
_pdbe_chem_comp_rdkit_conformer.rdkit_method
_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal
CSX N 0.265 -1.585 -0.727 ETKDGv3 1
CSX CA 0.273 -0.119 -0.717 ETKDGv3 2
CSX CB -1.091 0.440 -0.279 ETKDGv3 3
CSX SG -1.527 -0.005 1.421 ETKDGv3 4
CSX C 1.399 0.435 0.121 ETKDGv3 5
CSX O 1.727 -0.117 1.206 ETKDGv3 6
CSX OXT 2.050 1.595 -0.287 ETKDGv3 7
CSX OD -2.836 0.737 1.656 ETKDGv3 8
CSX H 1.160 -1.918 -1.154 ETKDGv3 9
CSX H2 0.236 -1.953 0.251 ETKDGv3 10
CSX HA 0.438 0.224 -1.763 ETKDGv3 11
CSX HB2 -1.078 1.549 -0.362 ETKDGv3 12
CSX HB3 -1.881 0.059 -0.960 ETKDGv3 13
CSX HG -1.931 -1.334 1.325 ETKDGv3 14
CSX HXT 2.797 1.994 0.269 ETKDGv3 15
#