data_4IC
# 
_chem_comp.id                                    4IC 
_chem_comp.name                                  "(3E)-4-(1H-imidazol-4-yl)but-3-enoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H8 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-03-19 
_chem_comp.pdbx_modified_date                    2013-06-28 
_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                        152.151 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4IC 
_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        4JMD 
_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 
4IC O01 O01 O 0 1 N N N 40.499 -68.184 25.715 -4.338 0.154  -0.169 O01 4IC 1  
4IC C02 C02 C 0 1 N N N 40.399 -69.428 25.662 -3.035 -0.157 -0.085 C02 4IC 2  
4IC O03 O03 O 0 1 N N N 41.426 -70.148 25.682 -2.631 -1.198 -0.546 O03 4IC 3  
4IC C04 C04 C 0 1 N N N 39.051 -70.022 25.572 -2.076 0.793  0.586  C04 4IC 4  
4IC C06 C06 C 0 1 N N N 38.213 -70.309 26.762 -0.685 0.212  0.548  C06 4IC 5  
4IC C07 C07 C 0 1 N N N 38.798 -70.207 27.986 0.311  0.912  0.023  C07 4IC 6  
4IC C08 C08 C 0 1 Y N N 37.934 -70.548 29.141 1.675  0.343  -0.014 C08 4IC 7  
4IC C09 C09 C 0 1 Y N N 38.361 -70.900 30.429 2.784  0.948  -0.520 C09 4IC 8  
4IC N10 N10 N 0 1 Y N N 37.240 -71.135 31.149 3.819  0.072  -0.351 N10 4IC 9  
4IC C11 C11 C 0 1 Y N N 36.160 -70.933 30.380 3.322  -1.033 0.248  C11 4IC 10 
4IC N12 N12 N 0 1 Y N N 36.586 -70.572 29.140 2.046  -0.867 0.453  N12 4IC 11 
4IC H1  H1  H 0 1 N N N 41.416 -67.942 25.767 -4.914 -0.487 -0.608 H1  4IC 12 
4IC H2  H2  H 0 1 N N N 38.461 -69.339 24.943 -2.085 1.748  0.062  H2  4IC 13 
4IC H3  H3  H 0 1 N N N 39.177 -70.983 25.052 -2.378 0.943  1.622  H3  4IC 14 
4IC H4  H4  H 0 1 N N N 37.175 -70.589 26.660 -0.500 -0.774 0.948  H4  4IC 15 
4IC H5  H5  H 0 1 N N N 39.825 -69.898 28.108 0.127  1.898  -0.377 H5  4IC 16 
4IC H6  H6  H 0 1 N N N 39.381 -70.970 30.777 2.836  1.929  -0.968 H6  4IC 17 
4IC H7  H7  H 0 1 N N N 37.220 -71.416 32.108 4.742  0.218  -0.613 H7  4IC 18 
4IC H8  H8  H 0 1 N N N 35.131 -71.039 30.691 3.892  -1.910 0.516  H8  4IC 19 
# 
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 
4IC C04 C02 SING N N 1  
4IC C04 C06 SING N N 2  
4IC C02 O03 DOUB N N 3  
4IC C02 O01 SING N N 4  
4IC C06 C07 DOUB N E 5  
4IC C07 C08 SING N N 6  
4IC N12 C08 SING Y N 7  
4IC N12 C11 DOUB Y N 8  
4IC C08 C09 DOUB Y N 9  
4IC C11 N10 SING Y N 10 
4IC C09 N10 SING Y N 11 
4IC O01 H1  SING N N 12 
4IC C04 H2  SING N N 13 
4IC C04 H3  SING N N 14 
4IC C06 H4  SING N N 15 
4IC C07 H5  SING N N 16 
4IC C09 H6  SING N N 17 
4IC N10 H7  SING N N 18 
4IC C11 H8  SING N N 19 
# 
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 
4IC SMILES           ACDLabs              12.01 "O=C(O)C/C=C/c1ncnc1"                                                               
4IC InChI            InChI                1.03  "InChI=1S/C7H8N2O2/c10-7(11)3-1-2-6-4-8-5-9-6/h1-2,4-5H,3H2,(H,8,9)(H,10,11)/b2-1+" 
4IC InChIKey         InChI                1.03  KGQDUHSSIRUHKI-OWOJBTEDSA-N                                                         
4IC SMILES_CANONICAL CACTVS               3.370 "OC(=O)C\C=C\c1c[nH]cn1"                                                            
4IC SMILES           CACTVS               3.370 "OC(=O)CC=Cc1c[nH]cn1"                                                              
4IC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c(nc[nH]1)/C=C/CC(=O)O"                                                          
4IC SMILES           "OpenEye OEToolkits" 1.7.6 "c1c(nc[nH]1)C=CCC(=O)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 
4IC "SYSTEMATIC NAME" ACDLabs              12.01 "(3E)-4-(1H-imidazol-4-yl)but-3-enoic acid" 
4IC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(E)-4-(1H-imidazol-4-yl)but-3-enoic 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 
4IC "Create component" 2013-03-19 RCSB 
4IC "Initial release"  2013-07-03 RCSB 
#