data_EDO
#
_chem_comp.id EDO
_chem_comp.name 1,2-ETHANEDIOL
_chem_comp.type NON-POLYMER
_chem_comp.pdbx_type HETAIN
_chem_comp.formula "C2 H6 O2"
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms "ETHYLENE GLYCOL"
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 1999-07-08
_chem_comp.pdbx_modified_date 2021-03-01
_chem_comp.pdbx_ambiguous_flag N
_chem_comp.pdbx_release_status REL
_chem_comp.pdbx_replaced_by ?
_chem_comp.pdbx_replaces EGL
_chem_comp.formula_weight 62.068
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code EDO
_chem_comp.pdbx_model_coordinates_details ?
_chem_comp.pdbx_model_coordinates_missing_flag N
_chem_comp.pdbx_ideal_coordinates_details ?
_chem_comp.pdbx_ideal_coordinates_missing_flag N
_chem_comp.pdbx_model_coordinates_db_code 1ATG
_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.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
EDO C1 C1 C 0 1 N N N N N N 5.192 28.046 5.385 -0.609 -0.282 0.710 C1 EDO 1
EDO O1 O1 O 0 1 N N N N N N 6.225 28.320 4.289 0.557 0.167 1.402 O1 EDO 2
EDO C2 C2 C 0 1 N N N N N N 3.745 28.449 5.058 -0.609 0.282 -0.710 C2 EDO 3
EDO O2 O2 O 0 1 N Y N N N N 3.294 27.688 3.765 0.557 -0.167 -1.402 O2 EDO 4
EDO H11 1H1 H 0 1 N N N N N N 5.228 26.971 5.681 -0.609 -1.372 0.668 H11 EDO 5
EDO H12 2H1 H 0 1 N N N N N N 5.513 28.526 6.338 -1.499 0.060 1.238 H12 EDO 6
EDO HO1 HO1 H 0 1 N N N N N N 7.119 28.071 4.491 0.518 -0.210 2.291 HO1 EDO 7
EDO H21 1H2 H 0 1 N N N N N N 3.051 28.283 5.915 -1.499 -0.060 -1.238 H21 EDO 8
EDO H22 2H2 H 0 1 N N N N N N 3.618 29.553 4.969 -0.609 1.371 -0.668 H22 EDO 9
EDO HO2 HO2 H 0 1 N N N N N N 2.399 27.937 3.562 0.518 0.210 -2.291 HO2 EDO 10
#
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
EDO C1 O1 SING N N 1
EDO C1 C2 SING N N 2
EDO C1 H11 SING N N 3
EDO C1 H12 SING N N 4
EDO O1 HO1 SING N N 5
EDO C2 O2 SING N N 6
EDO C2 H21 SING N N 7
EDO C2 H22 SING N N 8
EDO O2 HO2 SING N N 9
#
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
EDO SMILES ACDLabs 10.04 OCCO
EDO SMILES_CANONICAL CACTVS 3.341 OCCO
EDO SMILES CACTVS 3.341 OCCO
EDO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CO)O
EDO SMILES "OpenEye OEToolkits" 1.5.0 C(CO)O
EDO InChI InChI 1.03 InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
EDO InChIKey InChI 1.03 LYCAIKOWRPUZTN-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
EDO "SYSTEMATIC NAME" ACDLabs 10.04 ethane-1,2-diol
EDO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 ethane-1,2-diol
#
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
EDO 'Create component' 1999-07-08 RCSB
EDO 'Modify descriptor' 2011-06-04 RCSB
EDO 'Other modification' 2018-03-29 EBI
EDO 'Modify atom id' 2018-05-16 RCSB
EDO 'Modify synonyms' 2021-03-01 PDBE
#
_pdbx_chem_comp_synonyms.ordinal 1
_pdbx_chem_comp_synonyms.comp_id EDO
_pdbx_chem_comp_synonyms.name "ETHYLENE GLYCOL"
_pdbx_chem_comp_synonyms.provenance ?
_pdbx_chem_comp_synonyms.type ?
#
_pdbe_chem_comp_synonyms.comp_id EDO
_pdbe_chem_comp_synonyms.name 'ETHYLENE GLYCOL'
_pdbe_chem_comp_synonyms.provenance wwPDB
_pdbe_chem_comp_synonyms.type ?
#
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
EDO C1 C 5.104 -0.375 1
EDO O1 O 3.805 0.375 2
EDO C2 C 6.404 0.375 3
EDO O2 O 7.702 -0.375 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
EDO C1 O1 SINGLE NONE 1
EDO C1 C2 SINGLE NONE 2
EDO C2 O2 SINGLE NONE 3
#
#
#
_pdbe_chem_comp_rdkit_properties.comp_id EDO
_pdbe_chem_comp_rdkit_properties.exactmw 62.037
_pdbe_chem_comp_rdkit_properties.amw 62.068
_pdbe_chem_comp_rdkit_properties.lipinskiHBA 2
_pdbe_chem_comp_rdkit_properties.lipinskiHBD 2
_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 3
_pdbe_chem_comp_rdkit_properties.NumHBD 2
_pdbe_chem_comp_rdkit_properties.NumHBA 2
_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 4
_pdbe_chem_comp_rdkit_properties.NumAtoms 10
_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 2
_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0
_pdbe_chem_comp_rdkit_properties.FractionCSP3 1
_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 33.296
_pdbe_chem_comp_rdkit_properties.tpsa 40.460
_pdbe_chem_comp_rdkit_properties.CrippenClogP -1.029
_pdbe_chem_comp_rdkit_properties.CrippenMR 14.172
_pdbe_chem_comp_rdkit_properties.chi0v 1.816
_pdbe_chem_comp_rdkit_properties.chi1v 0.658
_pdbe_chem_comp_rdkit_properties.chi2v 0.042
_pdbe_chem_comp_rdkit_properties.chi3v 0.042
_pdbe_chem_comp_rdkit_properties.chi4v 0
_pdbe_chem_comp_rdkit_properties.chi0n 7.816
_pdbe_chem_comp_rdkit_properties.chi1n 3.475
_pdbe_chem_comp_rdkit_properties.chi2n 0.042
_pdbe_chem_comp_rdkit_properties.chi3n 0.042
_pdbe_chem_comp_rdkit_properties.chi4n 0
_pdbe_chem_comp_rdkit_properties.hallKierAlpha -0.080
_pdbe_chem_comp_rdkit_properties.kappa1 0.420
_pdbe_chem_comp_rdkit_properties.kappa2 2.920
_pdbe_chem_comp_rdkit_properties.kappa3 1.920
_pdbe_chem_comp_rdkit_properties.Phi 0.307
#
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
EDO UniChem ChEMBL CHEMBL457299
EDO UniChem 'KEGG LIGAND' C01380
EDO UniChem 'KEGG LIGAND' C15588
EDO UniChem ChEBI 30742
EDO UniChem ZINC ZINC000005224354
EDO UniChem fdasrs FC72KVT52F
EDO UniChem SureChEMBL SCHEMBL3
EDO UniChem HMDB HMDB0037790
EDO UniChem NMRShiftDB 10005600
EDO UniChem ACTor 37225-26-6
EDO UniChem MetaboLights MTBLC30742
EDO UniChem BRENDA 121788
EDO UniChem BRENDA 123754
EDO UniChem BRENDA 1410
EDO UniChem BRENDA 164335
EDO UniChem BRENDA 174847
EDO UniChem BRENDA 21240
EDO UniChem BRENDA 29991
EDO UniChem BRENDA 3957
EDO UniChem BRENDA 44184
EDO UniChem BRENDA 9160
EDO UniChem BRENDA 93653
EDO UniChem Rhea 30742
EDO UniChem ChemicalBook CB7852707
EDO UniChem ClinicalTrials MACROGOL
EDO UniChem ClinicalTrials 'POLYETHYLENE OXIDE'
EDO UniChem rxnorm 'ETHYLENE GLYCOL'
EDO UniChem 'Probes And Drugs' PD070560
EDO UniChem 'EPA CompTox Dashboard' DTXSID8020597
EDO UniChem eMolecules 475071
EDO UniChem 'PubChem TPHARMA' 15119591
EDO UniChem PubChem 174
EDO UniChem Mcule MCULE-6366313128
EDO UniChem ACTor 107-21-1
EDO UniChem ACTor 25322-68-3
EDO UniChem Nikkaji J4.061D
#
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
EDO C1 0.490 -0.567 -0.150 ETKDGv3 1
EDO O1 1.766 -0.247 0.335 ETKDGv3 2
EDO C2 -0.490 0.567 0.150 ETKDGv3 3
EDO O2 -1.766 0.247 -0.335 ETKDGv3 4
EDO H11 0.528 -0.760 -1.246 ETKDGv3 5
EDO H12 0.143 -1.495 0.351 ETKDGv3 6
EDO HO1 2.158 0.404 -0.304 ETKDGv3 7
EDO H21 -0.528 0.760 1.246 ETKDGv3 8
EDO H22 -0.143 1.495 -0.351 ETKDGv3 9
EDO HO2 -2.158 -0.404 0.304 ETKDGv3 10
#