data_5MP
# 
_chem_comp.id                                    5MP 
_chem_comp.name                                  5-METHYLPYRROLE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H7 N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-04-18 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        81.116 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5MP 
_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        1LI6 
_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 
5MP C1   C1   C 0 1 Y N N 26.730 5.947 4.323 -0.001 0.001  0.708  C1   5MP 1  
5MP C2   C2   C 0 1 Y N N 27.148 7.062 5.197 -1.138 -0.003 -0.123 C2   5MP 2  
5MP C3   C3   C 0 1 Y N N 27.338 6.147 3.146 1.084  -0.001 -0.092 C3   5MP 3  
5MP C4   C4   C 0 1 N N N 25.801 4.823 4.696 0.001  0.000  2.215  C4   5MP 4  
5MP C5   C5   C 0 1 Y N N 27.962 7.821 4.446 -0.704 0.002  -1.400 C5   5MP 5  
5MP N6   N6   N 0 1 Y N N 28.094 7.277 3.207 0.659  -0.000 -1.387 N6   5MP 6  
5MP HC2  HC2  H 0 1 N N N 26.893 7.292 6.245 -2.168 -0.003 0.201  HC2  5MP 7  
5MP HC3  HC3  H 0 1 N N N 27.233 5.488 2.268 2.113  -0.002 0.236  HC3  5MP 8  
5MP HC41 1HC4 H 0 0 N N N 24.863 5.301 5.064 0.004  1.028  2.578  HC41 5MP 9  
5MP HC42 2HC4 H 0 0 N N N 25.486 3.981 4.036 -0.888 -0.511 2.579  HC42 5MP 10 
5MP HC43 3HC4 H 0 0 N N N 26.227 4.357 5.615 0.891  -0.514 2.576  HC43 5MP 11 
5MP HC5  HC5  H 0 1 N N N 28.448 8.749 4.793 -1.328 0.003  -2.281 HC5  5MP 12 
5MP HN6  HN6  H 0 1 N N N 28.665 7.654 2.450 1.232  -0.001 -2.170 HN6  5MP 13 
# 
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 
5MP C1 C2   SING Y N 1  
5MP C1 C3   DOUB Y N 2  
5MP C1 C4   SING N N 3  
5MP C2 C5   DOUB Y N 4  
5MP C2 HC2  SING N N 5  
5MP C3 N6   SING Y N 6  
5MP C3 HC3  SING N N 7  
5MP C4 HC41 SING N N 8  
5MP C4 HC42 SING N N 9  
5MP C4 HC43 SING N N 10 
5MP C5 N6   SING Y N 11 
5MP C5 HC5  SING N N 12 
5MP N6 HN6  SING N N 13 
# 
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 
5MP SMILES           ACDLabs              10.04 c1cc(cn1)C                               
5MP InChI            InChI                1.02b InChI=1/C5H7N/c1-5-2-3-6-4-5/h2-4,6H,1H3 
5MP InChIKey         InChI                1.02b FEKWWZCCJDUWLY-UHFFFAOYAU                
5MP SMILES_CANONICAL CACTVS               3.341 Cc1c[nH]cc1                              
5MP SMILES           CACTVS               3.341 Cc1c[nH]cc1                              
5MP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc[nH]c1                              
5MP SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc[nH]c1                              
# 
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 
5MP "SYSTEMATIC NAME" ACDLabs              10.04 3-methyl-1H-pyrrole 
5MP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-methyl-1H-pyrrole 
# 
