data_04P
# 
_chem_comp.id                                    04P 
_chem_comp.name                                  "(3R)-3-(hydroxymethyl)piperidine-1-carboximidamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H15 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-06-22 
_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                        157.213 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     04P 
_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        4AYV 
_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 
04P C20  C20  C 0 1 N N N 29.522 17.638 23.689 2.830  -0.242 0.110  C20  04P 1  
04P C27  C27  C 0 1 N N R 30.839 18.369 24.041 1.424  0.225  -0.272 C27  04P 2  
04P C32  C32  C 0 1 N N N 31.355 18.023 25.455 0.392  -0.488 0.608  C32  04P 3  
04P C33  C33  C 0 1 N N N 31.939 18.050 22.978 1.312  1.736  -0.060 C33  04P 4  
04P N37  N37  N 0 1 N N N 32.579 18.878 25.645 -0.938 0.065  0.319  N37  04P 5  
04P C38  C38  C 0 1 N N N 33.147 18.946 23.217 -0.084 2.209  -0.473 C38  04P 6  
04P C40  C40  C 0 1 N N N 33.713 18.696 24.647 -1.133 1.519  0.405  C40  04P 7  
04P C41  C41  C 0 1 N N N 32.427 20.094 26.301 -1.981 -0.762 -0.025 C41  04P 8  
04P N42  N42  N 0 1 N N N 33.513 20.850 26.342 -1.771 -2.036 -0.203 N42  04P 9  
04P N43  N43  N 0 1 N N N 31.269 20.421 26.812 -3.246 -0.245 -0.182 N43  04P 10 
04P H201 H201 H 0 0 N N N 28.784 17.905 24.460 3.568  0.329  -0.453 H201 04P 11 
04P H202 H202 H 0 0 N N N 29.187 18.019 22.713 2.987  -0.086 1.177  H202 04P 12 
04P H27  H27  H 0 1 N N N 30.645 19.451 24.007 1.234  -0.011 -1.319 H27  04P 13 
04P H321 H321 H 0 0 N N N 30.595 18.263 26.213 0.399  -1.556 0.388  H321 04P 14 
04P H322 H322 H 0 0 N N N 31.615 16.956 25.521 0.634  -0.328 1.658  H322 04P 15 
04P H331 H331 H 0 0 N N N 32.240 16.996 23.067 1.478  1.969  0.992  H331 04P 16 
04P H332 H332 H 0 0 N N N 31.539 18.234 21.970 2.062  2.244  -0.666 H332 04P 17 
04P H381 H381 H 0 0 N N N 33.924 18.719 22.472 -0.155 3.289  -0.343 H381 04P 18 
04P H382 H382 H 0 0 N N N 32.845 20.000 23.123 -0.259 1.955  -1.518 H382 04P 19 
04P H401 H401 H 0 0 N N N 34.516 19.416 24.861 -2.131 1.776  0.051  H401 04P 20 
04P H402 H402 H 0 0 N N N 34.110 17.672 24.717 -1.015 1.843  1.439  H402 04P 21 
04P H42  H42  H 0 1 N N N 33.349 21.716 26.815 -2.507 -2.619 -0.445 H42  04P 22 
04P H431 H431 H 0 0 N N N 31.157 21.300 27.276 -3.389 0.712  -0.121 H431 04P 23 
04P H432 H432 H 0 0 N N N 30.495 19.792 26.739 -3.994 -0.837 -0.354 H432 04P 24 
04P OXT  OXT  O 0 1 N Y N 29.550 16.152 23.598 2.970  -1.631 -0.194 OXT  04P 25 
04P HXT  HXT  H 0 1 N Y N 28.683 15.831 23.377 3.839  -1.996 0.023  HXT  04P 26 
# 
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 
04P C20 C27  SING N N 1  
04P C27 C32  SING N N 2  
04P C27 C33  SING N N 3  
04P C32 N37  SING N N 4  
04P C33 C38  SING N N 5  
04P N37 C40  SING N N 6  
04P N37 C41  SING N N 7  
04P C38 C40  SING N N 8  
04P C41 N42  DOUB N N 9  
04P C41 N43  SING N N 10 
04P C20 H201 SING N N 11 
04P C20 H202 SING N N 12 
04P C27 H27  SING N N 13 
04P C32 H321 SING N N 14 
04P C32 H322 SING N N 15 
04P C33 H331 SING N N 16 
04P C33 H332 SING N N 17 
04P C38 H381 SING N N 18 
04P C38 H382 SING N N 19 
04P C40 H401 SING N N 20 
04P C40 H402 SING N N 21 
04P N42 H42  SING N N 22 
04P N43 H431 SING N N 23 
04P N43 H432 SING N N 24 
04P C20 OXT  SING N N 25 
04P OXT HXT  SING N N 26 
# 
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 
04P SMILES           ACDLabs              12.01 "[N@H]=C(N)N1CCCC(CO)C1"                                                        
04P InChI            InChI                1.03  "InChI=1S/C7H15N3O/c8-7(9)10-3-1-2-6(4-10)5-11/h6,11H,1-5H2,(H3,8,9)/t6-/m1/s1" 
04P InChIKey         InChI                1.03  YEVFLUKQHJTSMN-ZCFIWIBFSA-N                                                     
04P SMILES_CANONICAL CACTVS               3.385 "NC(=N)N1CCC[C@@H](CO)C1"                                                       
04P SMILES           CACTVS               3.385 "NC(=N)N1CCC[CH](CO)C1"                                                         
04P SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "[H]/N=C(\N)/N1CCC[C@H](C1)CO"                                                  
04P SMILES           "OpenEye OEToolkits" 1.9.2 "C1CC(CN(C1)C(=N)N)CO"                                                          
# 
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 
04P "SYSTEMATIC NAME" ACDLabs              12.01 "(3R)-3-(hydroxymethyl)piperidine-1-carboximidamide" 
04P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(3R)-3-(hydroxymethyl)piperidine-1-carboximidamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
04P "Create component"  2012-06-22 EBI  
04P "Modify descriptor" 2014-09-05 RCSB 
# 
