data_ACY
#
_chem_comp.id ACY
_chem_comp.name 'ACETIC ACID'
_chem_comp.type NON-POLYMER
_chem_comp.pdbx_type HETAIN
_chem_comp.formula 'C2 H4 O2'
_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 2024-09-27
_chem_comp.pdbx_ambiguous_flag N
_chem_comp.pdbx_release_status REL
_chem_comp.pdbx_replaced_by ?
_chem_comp.pdbx_replaces CBM
_chem_comp.formula_weight 60.052
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code ACY
_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 1AA5
_chem_comp.pdbx_subcomponent_list ?
_chem_comp.pdbx_processing_site EBI
_chem_comp.pdbx_pcm N
#
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
ACY C C C 0 1 N N N N N N -8.682 8.170 3.803 0.012 -0.056 0.002 C ACY 1
ACY O O O 0 1 N N N N N N -9.467 8.524 4.783 0.261 -1.238 -0.000 O ACY 2
ACY OXT OXT O 0 1 N N N N N N -8.192 7.009 3.580 1.011 0.840 -0.000 OXT ACY 3
ACY CH3 CH3 C 0 1 N N N N N N -8.402 9.294 2.821 -1.421 0.412 -0.000 CH3 ACY 4
ACY HXT HXT H 0 1 N N N N N N -8.487 6.406 4.252 1.913 0.493 -0.003 HXT ACY 5
ACY H1 H1 H 0 1 N N N N N N -8.931 10.203 3.143 -1.768 0.523 1.027 H1 ACY 6
ACY H2 H2 H 0 1 N N N N N N -7.320 9.492 2.789 -1.489 1.372 -0.512 H2 ACY 7
ACY H3 H3 H 0 1 N N N N N N -8.751 9.001 1.820 -2.042 -0.320 -0.517 H3 ACY 8
#
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
ACY C O DOUB N N 1
ACY C OXT SING N N 2
ACY C CH3 SING N N 3
ACY OXT HXT SING N N 4
ACY CH3 H1 SING N N 5
ACY CH3 H2 SING N N 6
ACY CH3 H3 SING N N 7
#
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
ACY SMILES ACDLabs 11.02 'O=C(O)C'
ACY SMILES_CANONICAL CACTVS 3.352 'CC(O)=O'
ACY SMILES CACTVS 3.352 'CC(O)=O'
ACY SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 'CC(=O)O'
ACY SMILES 'OpenEye OEToolkits' 1.7.0 'CC(=O)O'
ACY InChI InChI 1.03 'InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)'
ACY InChIKey InChI 1.03 QTBSBXVTEAMEQO-UHFFFAOYSA-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
ACY 'SYSTEMATIC NAME' ACDLabs 11.02 'acetic acid'
ACY 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.6.1 'ethanoic 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
ACY 'Create component' 1999-07-08 EBI
ACY 'Modify descriptor' 2011-06-04 RCSB
ACY 'Modify PCM' 2024-09-27 PDBE
#
_pdbe_chem_comp_drugbank_details.comp_id ACY
_pdbe_chem_comp_drugbank_details.drugbank_id DB03166
_pdbe_chem_comp_drugbank_details.type 'small molecule'
_pdbe_chem_comp_drugbank_details.name 'Acetic acid'
_pdbe_chem_comp_drugbank_details.description
'Acetic acid is a product of the oxidation of ethanol and of the destructive distillation of wood. It is used locally, occasionally internally, as a counterirritant and also as a reagent. (Stedman, 26th ed) Acetic acid otic (for the ear) is an antibiotic that treats infections caused by bacteria or fungus.'
_pdbe_chem_comp_drugbank_details.cas_number 64-19-7
_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
ACY Acetasol ChEMBL Tradename
ACY 'Acetic Acid' ChEMBL 'United States Accepted Names'
ACY 'Acetic Acid, Glacial' ChEMBL 'United States Accepted Names'
ACY 'Acetic Acid, Glacial' ChEMBL 'United States Pharmacopeial Convention'
ACY 'Acetic Acid' ChEMBL Tradename
ACY Orlex ChEMBL Tradename
ACY Vosol ChEMBL Tradename
ACY 'Acetic acid' DrugBank ?
ACY 'Acetic acid, glacial' DrugBank ?
ACY 'Aceticum acidum' DrugBank ?
ACY Ethanoat DrugBank ?
ACY Ethanoate DrugBank ?
ACY 'Ethanoic acid' DrugBank ?
ACY 'Ethoic acid' DrugBank ?
ACY 'Ethylic acid' DrugBank ?
ACY 'Glacial acetic acid' DrugBank ?
ACY HOAc DrugBank ?
ACY 'Methanecarboxylic acid' DrugBank ?
ACY Vinegar DrugBank ?
ACY Acetasol DrugBank 'International brand'
ACY Orlex DrugBank 'International brand'
ACY Volsol DrugBank 'International brand'
#
_pdbe_chem_comp_drugbank_classification.comp_id ACY
_pdbe_chem_comp_drugbank_classification.drugbank_id DB03166
_pdbe_chem_comp_drugbank_classification.parent 'Carboxylic 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 carboxylic acids. These are compounds containing a carboxylic acid group with the formula -C(=O)OH.'
#
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
ACY C C 0.000 -0.000 1
ACY O O 0.005 1.500 2
ACY OXT O 1.296 -0.755 3
ACY CH3 C -1.302 -0.745 4
#
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
ACY C O DOUBLE NONE 1
ACY C OXT SINGLE NONE 2
ACY C CH3 SINGLE NONE 3
#
#
#
_pdbe_chem_comp_rdkit_properties.comp_id ACY
_pdbe_chem_comp_rdkit_properties.exactmw 60.021
_pdbe_chem_comp_rdkit_properties.amw 60.052
_pdbe_chem_comp_rdkit_properties.lipinskiHBA 2
_pdbe_chem_comp_rdkit_properties.lipinskiHBD 1
_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 1
_pdbe_chem_comp_rdkit_properties.NumHBD 1
_pdbe_chem_comp_rdkit_properties.NumHBA 2
_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 4
_pdbe_chem_comp_rdkit_properties.NumAtoms 8
_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 2
_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0
_pdbe_chem_comp_rdkit_properties.FractionCSP3 0.500
_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 0
_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0
_pdbe_chem_comp_rdkit_properties.labuteASA 29.767
_pdbe_chem_comp_rdkit_properties.tpsa 37.300
_pdbe_chem_comp_rdkit_properties.CrippenClogP 0.091
_pdbe_chem_comp_rdkit_properties.CrippenMR 13.310
_pdbe_chem_comp_rdkit_properties.chi0v 1.816
_pdbe_chem_comp_rdkit_properties.chi1v 0.658
_pdbe_chem_comp_rdkit_properties.chi2v 0
_pdbe_chem_comp_rdkit_properties.chi3v 0
_pdbe_chem_comp_rdkit_properties.chi4v 0
_pdbe_chem_comp_rdkit_properties.chi0n 5.816
_pdbe_chem_comp_rdkit_properties.chi1n 2.566
_pdbe_chem_comp_rdkit_properties.chi2n 0
_pdbe_chem_comp_rdkit_properties.chi3n 0
_pdbe_chem_comp_rdkit_properties.chi4n 0
_pdbe_chem_comp_rdkit_properties.hallKierAlpha -0.530
_pdbe_chem_comp_rdkit_properties.kappa1 0.506
_pdbe_chem_comp_rdkit_properties.kappa2 0.875
_pdbe_chem_comp_rdkit_properties.kappa3 1.156
_pdbe_chem_comp_rdkit_properties.Phi 0.111
#
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
ACY UniChem ChEMBL CHEMBL539
ACY UniChem DrugBank DB03166
ACY UniChem 'Guide to Pharmacology' 1058
ACY UniChem 'KEGG LIGAND' C00033
ACY UniChem ChEBI 15366
ACY UniChem ZINC ZINC000005224164
ACY UniChem eMolecules 475727
ACY UniChem PharmGKB PA448021
ACY UniChem HMDB HMDB0000042
ACY UniChem 'PubChem TPHARMA' 15320991
ACY UniChem NMRShiftDB 10009160
ACY UniChem ACTor 64-19-7
ACY UniChem ACTor 68475-71-8
ACY UniChem BindingDb 50074329
ACY UniChem DrugCentral 4211
ACY UniChem MetaboLights MTBLC15366
ACY UniChem BRENDA 194467
ACY UniChem BRENDA 47
ACY UniChem BRENDA 57511
ACY UniChem BRENDA 751
ACY UniChem ChemicalBook CB7854064
ACY UniChem ChemicalBook CB9927175
ACY UniChem DailyMed 'ACETIC ACID'
ACY UniChem ClinicalTrials 'ACETIC ACID'
ACY UniChem ClinicalTrials 'ACETIC ACID, GLACIAL'
ACY UniChem ClinicalTrials 'GLACIAL ACETIC ACID'
ACY UniChem rxnorm 'ACETIC ACID'
ACY UniChem 'Probes And Drugs' PD051684
ACY UniChem 'EPA CompTox Dashboard' DTXSID5024394
ACY UniChem SureChEMBL SCHEMBL469
ACY UniChem PubChem 176
ACY UniChem PubChem 21980959
ACY UniChem Mcule MCULE-8295936189
ACY UniChem ACTor 157090-22-7
ACY UniChem Nikkaji J2.355H
#
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
ACY C 0.453 0.263 -0.110 ETKDGv3 1
ACY O 0.807 1.429 -0.430 ETKDGv3 2
ACY OXT 1.412 -0.715 0.132 ETKDGv3 3
ACY CH3 -0.994 -0.056 0.060 ETKDGv3 4
ACY HXT 2.399 -0.509 0.037 ETKDGv3 5
ACY H1 -1.158 -1.148 -0.057 ETKDGv3 6
ACY H2 -1.325 0.256 1.072 ETKDGv3 7
ACY H3 -1.595 0.481 -0.704 ETKDGv3 8
#