data_273
# 
_chem_comp.id                                    273 
_chem_comp.name                                  cyclopentanecarboximidamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H12 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-10-17 
_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                        112.173 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     273 
_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        2RBU 
_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 
273 C1  C1  C 0 1 N N N 17.589 -2.305 4.163 -0.671 -1.185 -0.385 C1  273 1  
273 C2  C2  C 0 1 N N N 16.541 -1.712 3.213 -2.135 -0.721 -0.482 C2  273 2  
273 C3  C3  C 0 1 N N N 15.223 -1.608 4.008 -2.247 0.565  0.361  C3  273 3  
273 C4  C4  C 0 1 N N N 15.452 -2.433 5.295 -0.802 1.121  0.400  C4  273 4  
273 C5  C5  C 0 1 N N N 16.723 -3.241 5.017 0.056  -0.164 0.515  C5  273 5  
273 C6  C6  C 0 1 N N N 17.388 -3.652 6.342 1.452  0.087  0.007  C6  273 6  
273 N7  N7  N 0 1 N N N 18.654 -3.337 6.601 2.487  -0.707 0.426  N7  273 7  
273 N8  N8  N 0 1 N N N 16.700 -4.380 7.241 1.674  1.053  -0.825 N8  273 8  
273 H11 H11 H 0 1 N N N 18.382 -2.845 3.625 -0.622 -2.178 0.062  H11 273 9  
273 H12 H12 H 0 1 N N N 18.143 -1.553 4.744 -0.217 -1.199 -1.376 H12 273 10 
273 H21 H21 H 0 1 N N N 16.858 -0.717 2.867 -2.391 -0.511 -1.521 H21 273 11 
273 H22 H22 H 0 1 N N N 16.414 -2.347 2.324 -2.797 -1.489 -0.082 H22 273 12 
273 H31 H31 H 0 1 N N N 14.994 -0.560 4.251 -2.917 1.278  -0.118 H31 273 13 
273 H32 H32 H 0 1 N N N 14.368 -1.987 3.429 -2.593 0.332  1.368  H32 273 14 
273 H41 H41 H 0 1 N N N 15.583 -1.777 6.168 -0.570 1.660  -0.519 H41 273 15 
273 H42 H42 H 0 1 N N N 14.594 -3.079 5.531 -0.657 1.761  1.271  H42 273 16 
273 H5  H5  H 0 1 N N N 16.542 -4.188 4.488 0.082  -0.515 1.546  H5  273 17 
273 H71 H71 H 0 1 N N N 18.887 -3.695 7.505 2.321  -1.431 1.050  H71 273 18 
273 H72 H72 H 0 1 N N N 19.268 -2.830 5.996 3.386  -0.545 0.099  H72 273 19 
273 H8  H8  H 0 1 N N N 15.781 -4.537 6.879 0.931  1.561  -1.187 H8  273 20 
# 
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 
273 C1 C2  SING N N 1  
273 C1 C5  SING N N 2  
273 C2 C3  SING N N 3  
273 C3 C4  SING N N 4  
273 C4 C5  SING N N 5  
273 C5 C6  SING N N 6  
273 C6 N7  SING N N 7  
273 C6 N8  DOUB N N 8  
273 C1 H11 SING N N 9  
273 C1 H12 SING N N 10 
273 C2 H21 SING N N 11 
273 C2 H22 SING N N 12 
273 C3 H31 SING N N 13 
273 C3 H32 SING N N 14 
273 C4 H41 SING N N 15 
273 C4 H42 SING N N 16 
273 C5 H5  SING N N 17 
273 N7 H71 SING N N 18 
273 N7 H72 SING N N 19 
273 N8 H8  SING N N 20 
# 
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 
273 SMILES           ACDLabs              10.04 [N@H]=C(N)C1CCCC1                                                     
273 InChI            InChI                1.02b InChI=1/C6H12N2/c7-6(8)5-3-1-2-4-5/h5H,1-4H2,(H3,7,8)/f/h7H,8H2/b7-6+ 
273 InChIKey         InChI                1.02b RMALUJUDHRIMQN-JWHRLOHGDS                                             
273 SMILES_CANONICAL CACTVS               3.341 NC(=N)C1CCCC1                                                         
273 SMILES           CACTVS               3.341 NC(=N)C1CCCC1                                                         
273 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(\C1CCCC1)/N                                                   
273 SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(C1CCCC1)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 
273 "SYSTEMATIC NAME" ACDLabs              10.04 cyclopentanecarboximidamide 
273 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 cyclopentanecarboximidamide 
# 
