data_029
# 
_chem_comp.id                                    029 
_chem_comp.name                                  "cis-4-(carbamimidamidomethyl)cyclohexanecarboxylic acid" 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H17 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-02-25 
_chem_comp.pdbx_modified_date                    2012-01-13 
_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                        199.250 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     029 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1XM1 
_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 
029 C1   C1   C 0 1 N N N 13.465 -19.277 10.611 0.876  -0.717 -1.321 C1   029 1  
029 C6   C6   C 0 1 N N N 14.054 -20.195 11.842 -0.195 0.251  -0.813 C6   029 2  
029 C7   C7   C 0 1 N N N 15.188 -21.327 11.607 -1.473 -0.526 -0.492 C7   029 3  
029 N8   N8   N 0 1 N N N 15.811 -21.794 12.925 -2.535 0.413  -0.120 N8   029 4  
029 C9   C9   C 0 1 N N N 15.204 -22.820 13.652 -3.783 -0.058 0.213  C9   029 5  
029 N11  N11  N 0 1 N N N 15.080 -24.048 13.101 -4.727 0.778  0.544  N11  029 6  
029 N10  N10  N 0 1 N N N 14.739 -22.588 14.876 -4.035 -1.409 0.197  N10  029 7  
029 C5   C5   C 0 1 N N N 14.540 -19.209 12.947 0.308  0.951  0.451  C5   029 8  
029 C4   C4   C 0 1 N N N 13.543 -18.092 13.412 1.587  1.727  0.130  C4   029 9  
029 C3   C3   C 0 1 N N N 12.103 -18.096 12.836 2.657  0.760  -0.378 C3   029 10 
029 C12  C12  C 0 1 N N N 11.376 -16.896 13.516 2.948  -0.269 0.684  C12  029 11 
029 O13  O13  O 0 1 N N N 11.107 -16.916 14.734 2.360  -0.233 1.738  O13  029 12 
029 C2   C2   C 0 1 N N N 12.321 -18.177 11.158 2.154  0.060  -1.642 C2   029 13 
029 H11A H11A H 0 0 N N N 14.297 -18.724 10.151 1.086  -1.461 -0.553 H11A 029 14 
029 H12  H12  H 0 1 N N N 12.994 -19.939 9.869  0.518  -1.215 -2.221 H12  029 15 
029 H6   H6   H 0 1 N N N 13.196 -20.840 12.084 -0.405 0.995  -1.581 H6   029 16 
029 H71  H71  H 0 1 N N N 14.724 -22.192 11.111 -1.782 -1.095 -1.368 H71  029 17 
029 H72  H72  H 0 1 N N N 15.981 -20.904 10.973 -1.285 -1.208 0.337  H72  029 18 
029 HN8  HN8  H 0 1 N N N 16.649 -21.366 13.264 -2.357 1.367  -0.108 HN8  029 19 
029 H11  H11  H 0 1 N N N 14.622 -24.690 13.716 -5.608 0.446  0.779  H11  029 20 
029 H101 H101 H 0 0 N N N 14.297 -23.323 15.390 -3.332 -2.030 -0.049 H101 029 21 
029 H102 H102 H 0 0 N N N 14.832 -21.679 15.282 -4.916 -1.741 0.432  H102 029 22 
029 H51  H51  H 0 1 N N N 14.776 -19.815 13.834 -0.455 1.640  0.813  H51  029 23 
029 H52A H52A H 0 0 N N N 15.429 -18.698 12.550 0.519  0.206  1.219  H52A 029 24 
029 H41  H41  H 0 1 N N N 13.444 -18.195 14.503 1.376  2.472  -0.638 H41  029 25 
029 H42  H42  H 0 1 N N N 13.993 -17.131 13.123 1.945  2.226  1.031  H42  029 26 
029 H3   H3   H 0 1 N N N 11.421 -18.933 13.047 3.568  1.313  -0.607 H3   029 27 
029 H21  H21  H 0 1 N N N 12.640 -17.179 10.821 2.917  -0.629 -2.004 H21  029 28 
029 H22  H22  H 0 1 N N N 11.355 -18.463 10.716 1.944  0.804  -2.410 H22  029 29 
029 OXT  OXT  O 0 1 N Y N ?      ?       ?      3.862  -1.227 0.458  OXT  029 30 
029 HXT  HXT  H 0 1 N Y N ?      ?       ?      4.014  -1.865 1.169  HXT  029 31 
# 
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 
029 C1  C6   SING N N 1  
029 C1  C2   SING N N 2  
029 C1  H11A SING N N 3  
029 C1  H12  SING N N 4  
029 C6  C7   SING N N 5  
029 C6  C5   SING N N 6  
029 C6  H6   SING N N 7  
029 C7  N8   SING N N 8  
029 C7  H71  SING N N 9  
029 C7  H72  SING N N 10 
029 N8  C9   SING N N 11 
029 N8  HN8  SING N N 12 
029 C9  N11  DOUB N N 13 
029 C9  N10  SING N N 14 
029 N11 H11  SING N N 15 
029 N10 H101 SING N N 16 
029 N10 H102 SING N N 17 
029 C5  C4   SING N N 18 
029 C5  H51  SING N N 19 
029 C5  H52A SING N N 20 
029 C4  C3   SING N N 21 
029 C4  H41  SING N N 22 
029 C4  H42  SING N N 23 
029 C3  C12  SING N N 24 
029 C3  C2   SING N N 25 
029 C3  H3   SING N N 26 
029 C12 O13  DOUB N N 27 
029 C2  H21  SING N N 28 
029 C2  H22  SING N N 29 
029 C12 OXT  SING N N 30 
029 OXT HXT  SING N N 31 
# 
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 
029 SMILES           ACDLabs              12.01 "O=C(O)C1CCC(CNC(=[N@H])N)CC1"                                                                     
029 SMILES_CANONICAL CACTVS               3.370 "NC(=N)NC[C@@H]1CC[C@@H](CC1)C(O)=O"                                                               
029 SMILES           CACTVS               3.370 "NC(=N)NC[CH]1CC[CH](CC1)C(O)=O"                                                                   
029 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[H]/N=C(\N)/NCC1CCC(CC1)C(=O)O"                                                                   
029 SMILES           "OpenEye OEToolkits" 1.7.0 "C1CC(CCC1CNC(=N)N)C(=O)O"                                                                         
029 InChI            InChI                1.03  "InChI=1S/C9H17N3O2/c10-9(11)12-5-6-1-3-7(4-2-6)8(13)14/h6-7H,1-5H2,(H,13,14)(H4,10,11,12)/t6-,7+" 
029 InChIKey         InChI                1.03  JBRMEFWJFBHUKG-KNVOCYPGSA-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 
029 "SYSTEMATIC NAME" ACDLabs              12.01 "cis-4-(carbamimidamidomethyl)cyclohexanecarboxylic acid" 
029 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-(carbamimidamidomethyl)cyclohexane-1-carboxylic 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 
029 "Create component"  2011-02-25 RCSB 
029 "Modify descriptor" 2011-06-04 RCSB 
# 
