data_4ME
# 
_chem_comp.id                                    4ME 
_chem_comp.name                                  "methyl 1H-indole-4-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H9 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-07-20 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        175.184 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4ME 
_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        4B35 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
4ME CAJ  CAJ  C 0 1 N N N 23.326 3.658  -4.188 4.085  -0.276 -0.000 CAJ  4ME 1  
4ME OAM  OAM  O 0 1 N N N 22.138 4.096  -3.524 2.832  0.456  -0.001 OAM  4ME 2  
4ME CAI  CAI  C 0 1 N N N 22.001 5.439  -3.539 1.698  -0.272 0.002  CAI  4ME 3  
4ME OAL  OAL  O 0 1 N N N 22.840 6.166  -4.071 1.755  -1.486 0.005  OAL  4ME 4  
4ME CAG  CAG  C 0 1 Y N N 20.766 6.014  -2.860 0.389  0.403  0.001  CAG  4ME 5  
4ME CAB  CAB  C 0 1 Y N N 19.858 5.127  -2.303 0.315  1.794  -0.002 CAB  4ME 6  
4ME CAA  CAA  C 0 1 Y N N 18.722 5.615  -1.676 -0.914 2.426  -0.003 CAA  4ME 7  
4ME CAC  CAC  C 0 1 Y N N 18.472 6.965  -1.599 -2.086 1.695  0.000  CAC  4ME 8  
4ME CAH  CAH  C 0 1 Y N N 19.386 7.853  -2.155 -2.045 0.306  0.004  CAH  4ME 9  
4ME CAF  CAF  C 0 1 Y N N 20.527 7.378  -2.792 -0.803 -0.354 -0.002 CAF  4ME 10 
4ME CAD  CAD  C 0 1 Y N N 21.204 8.438  -3.228 -1.080 -1.742 -0.005 CAD  4ME 11 
4ME CAE  CAE  C 0 1 Y N N 20.517 9.528  -2.889 -2.415 -1.896 -0.008 CAE  4ME 12 
4ME NAK  NAK  N 0 1 Y N N 19.405 9.172  -2.236 -3.019 -0.670 0.008  NAK  4ME 13 
4ME HAJ1 HAJ1 H 0 0 N N N 23.387 2.560  -4.146 4.141  -0.900 0.891  HAJ1 4ME 14 
4ME HAJ2 HAJ2 H 0 0 N N N 23.300 3.984  -5.238 4.140  -0.905 -0.889 HAJ2 4ME 15 
4ME HAJ3 HAJ3 H 0 0 N N N 24.205 4.093  -3.691 4.918  0.429  -0.002 HAJ3 4ME 16 
4ME HAB  HAB  H 0 1 N N N 20.034 4.063  -2.357 1.222  2.381  -0.004 HAB  4ME 17 
4ME HAA  HAA  H 0 1 N N N 18.019 4.921  -1.239 -0.959 3.505  -0.006 HAA  4ME 18 
4ME HAC  HAC  H 0 1 N N N 17.579 7.330  -1.114 -3.038 2.205  0.000  HAC  4ME 19 
4ME HAK  HAK  H 0 1 N N N 18.711 9.794  -1.873 -3.976 -0.512 0.009  HAK  4ME 20 
4ME HAD  HAD  H 0 1 N N N 22.143 8.418  -3.761 -0.348 -2.537 -0.006 HAD  4ME 21 
4ME HAE  HAE  H 0 1 N N N 20.813 10.543 -3.108 -2.933 -2.844 -0.011 HAE  4ME 22 
# 
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 
4ME CAJ OAM  SING N N 1  
4ME OAM CAI  SING N N 2  
4ME CAI OAL  DOUB N N 3  
4ME CAI CAG  SING N N 4  
4ME CAG CAB  SING Y N 5  
4ME CAG CAF  DOUB Y N 6  
4ME CAB CAA  DOUB Y N 7  
4ME CAA CAC  SING Y N 8  
4ME CAC CAH  DOUB Y N 9  
4ME CAH CAF  SING Y N 10 
4ME CAH NAK  SING Y N 11 
4ME CAF CAD  SING Y N 12 
4ME CAD CAE  DOUB Y N 13 
4ME CAE NAK  SING Y N 14 
4ME CAJ HAJ1 SING N N 15 
4ME CAJ HAJ2 SING N N 16 
4ME CAJ HAJ3 SING N N 17 
4ME CAB HAB  SING N N 18 
4ME CAA HAA  SING N N 19 
4ME CAC HAC  SING N N 20 
4ME NAK HAK  SING N N 21 
4ME CAD HAD  SING N N 22 
4ME CAE HAE  SING N N 23 
# 
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 
4ME SMILES           ACDLabs              12.01 "O=C(OC)c1cccc2c1ccn2"                                              
4ME InChI            InChI                1.03  "InChI=1S/C10H9NO2/c1-13-10(12)8-3-2-4-9-7(8)5-6-11-9/h2-6,11H,1H3" 
4ME InChIKey         InChI                1.03  WEAXQUBYRSEBJD-UHFFFAOYSA-N                                         
4ME SMILES_CANONICAL CACTVS               3.385 "COC(=O)c1cccc2[nH]ccc12"                                           
4ME SMILES           CACTVS               3.385 "COC(=O)c1cccc2[nH]ccc12"                                           
4ME SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COC(=O)c1cccc2c1cc[nH]2"                                           
4ME SMILES           "OpenEye OEToolkits" 1.9.2 "COC(=O)c1cccc2c1cc[nH]2"                                           
# 
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 
4ME "SYSTEMATIC NAME" ACDLabs              12.01 "methyl 1H-indole-4-carboxylate" 
4ME "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "methyl 1H-indole-4-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
4ME "Create component"  2012-07-20 EBI  
4ME "Initial release"   2013-02-01 RCSB 
4ME "Modify descriptor" 2014-09-05 RCSB 
# 
