data_8LD
# 
_chem_comp.id                                    8LD 
_chem_comp.name                                  "2,2'-oxydi(ethyn-1-ol)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-02-13 
_chem_comp.pdbx_modified_date                    2017-05-26 
_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                        98.057 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8LD 
_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        5URO 
_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.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 
8LD OAA O1 O 0 1 N N N 13.378 25.455 35.839 -3.257 -0.874 0.000  OAA 8LD 1 
8LD CAC C1 C 0 1 N N N 13.717 24.138 35.511 -2.121 -0.136 0.000  CAC 8LD 2 
8LD CAE C2 C 0 1 N N N 13.923 22.982 35.285 -1.136 0.503  -0.000 CAE 8LD 3 
8LD OAG O2 O 0 1 N N N 14.007 21.581 35.130 0.000  1.241  -0.000 OAG 8LD 4 
8LD CAF C3 C 0 1 N N N 15.104 20.996 34.479 1.136  0.503  -0.000 CAF 8LD 5 
8LD CAD C4 C 0 1 N N N 16.044 20.475 33.966 2.121  -0.136 0.000  CAD 8LD 6 
8LD OAB O3 O 0 1 N N N 17.189 19.902 33.380 3.257  -0.874 0.000  OAB 8LD 7 
8LD H1  H1 H 0 1 N N N 14.011 26.050 35.456 -4.068 -0.347 0.000  H1  8LD 8 
8LD H2  H2 H 0 1 N N N 16.947 19.104 32.924 4.068  -0.347 0.000  H2  8LD 9 
# 
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 
8LD OAB CAD SING N N 1 
8LD CAD CAF TRIP N N 2 
8LD CAF OAG SING N N 3 
8LD OAG CAE SING N N 4 
8LD CAE CAC TRIP N N 5 
8LD CAC OAA SING N N 6 
8LD OAA H1  SING N N 7 
8LD OAB H2  SING N N 8 
# 
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 
8LD SMILES           ACDLabs              12.01 OC#COC#CO                            
8LD InChI            InChI                1.03  InChI=1S/C4H2O3/c5-1-3-7-4-2-6/h5-6H 
8LD InChIKey         InChI                1.03  QFHUYNIAGZXZMU-UHFFFAOYSA-N          
8LD SMILES_CANONICAL CACTVS               3.385 OC#COC#CO                            
8LD SMILES           CACTVS               3.385 OC#COC#CO                            
8LD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C(#COC#CO)O"                        
8LD SMILES           "OpenEye OEToolkits" 2.0.6 "C(#COC#CO)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 
8LD "SYSTEMATIC NAME" ACDLabs              12.01 "2,2'-oxydi(ethyn-1-ol)"        
8LD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(2-oxidanylethynoxy)ethynol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
8LD "Create component" 2017-02-13 RCSB 
8LD "Initial release"  2017-05-31 RCSB 
#