data_7C2
# 
_chem_comp.id                                    7C2 
_chem_comp.name                                  "(6R)-1-aminoundecan-6-yl hydrogen carbonate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H25 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-09-30 
_chem_comp.pdbx_modified_date                    2017-01-06 
_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                        231.332 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7C2 
_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        5TG2 
_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 
7C2 C01 C1  C 0 1 N N N 59.413 -50.949 24.282 6.511  1.477  0.022  C01 7C2 1  
7C2 C02 C2  C 0 1 N N N 60.144 -52.157 24.860 5.296  0.622  -0.344 C02 7C2 2  
7C2 C03 C3  C 0 1 N N N 59.405 -53.452 24.564 4.022  1.305  0.155  C03 7C2 3  
7C2 C04 C4  C 0 1 N N N 59.819 -54.082 23.255 2.807  0.449  -0.211 C04 7C2 4  
7C2 C05 C5  C 0 1 N N N 58.990 -55.333 22.983 1.533  1.133  0.289  C05 7C2 5  
7C2 C06 C6  C 0 1 N N R 58.949 -55.625 21.506 0.319  0.278  -0.077 C06 7C2 6  
7C2 C08 C7  C 0 1 N N N 61.013 -55.291 20.375 1.024  -1.999 0.029  C08 7C2 7  
7C2 C24 C18 C 0 1 N N N 57.982 -56.745 21.165 -0.963 1.018  0.310  C24 7C2 8  
7C2 C25 C19 C 0 1 N N N 57.936 -56.978 19.661 -2.178 0.221  -0.168 C25 7C2 9  
7C2 C26 C20 C 0 1 N N N 57.115 -55.885 18.985 -3.459 0.962  0.220  C26 7C2 10 
7C2 C27 C21 C 0 1 N N N 57.233 -55.898 17.461 -4.674 0.164  -0.258 C27 7C2 11 
7C2 C28 C22 C 0 1 N N N 56.882 -54.531 16.888 -5.955 0.905  0.129  C28 7C2 12 
7C2 N29 N3  N 0 1 N N N 57.885 -53.615 17.386 -7.122 0.139  -0.329 N29 7C2 13 
7C2 O07 O1  O 0 1 N N N 60.222 -56.088 21.180 0.383  -0.985 0.637  O07 7C2 14 
7C2 O23 O4  O 0 1 N N N 60.711 -54.182 20.080 1.517  -1.835 -1.068 O23 7C2 15 
7C2 H1  H1  H 0 1 N N N 59.976 -50.033 24.515 6.561  1.593  1.105  H1  7C2 16 
7C2 H2  H2  H 0 1 N N N 59.329 -51.059 23.191 7.419  0.990  -0.334 H2  7C2 17 
7C2 H3  H3  H 0 1 N N N 58.407 -50.884 24.723 6.418  2.458  -0.444 H3  7C2 18 
7C2 H4  H4  H 0 1 N N N 61.150 -52.211 24.418 5.247  0.506  -1.427 H4  7C2 19 
7C2 H5  H5  H 0 1 N N N 60.229 -52.035 25.950 5.389  -0.359 0.122  H5  7C2 20 
7C2 H6  H6  H 0 1 N N N 58.327 -53.239 24.525 4.072  1.421  1.238  H6  7C2 21 
7C2 H7  H7  H 0 1 N N N 59.609 -54.165 25.376 3.929  2.286  -0.311 H7  7C2 22 
7C2 H8  H8  H 0 1 N N N 60.883 -54.356 23.305 2.757  0.334  -1.293 H8  7C2 23 
7C2 H9  H9  H 0 1 N N N 59.664 -53.360 22.440 2.900  -0.531 0.256  H9  7C2 24 
7C2 H10 H10 H 0 1 N N N 57.965 -55.175 23.350 1.583  1.249  1.371  H10 7C2 25 
7C2 H11 H11 H 0 1 N N N 59.440 -56.188 23.509 1.440  2.114  -0.178 H11 7C2 26 
7C2 H12 H12 H 0 1 N N N 58.686 -54.716 20.946 0.318  0.088  -1.151 H12 7C2 27 
7C2 H30 H30 H 0 1 N N N 56.976 -56.474 21.519 -1.005 1.130  1.393  H30 7C2 28 
7C2 H31 H31 H 0 1 N N N 58.310 -57.669 21.664 -0.968 2.003  -0.157 H31 7C2 29 
7C2 H32 H32 H 0 1 N N N 57.476 -57.956 19.459 -2.136 0.109  -1.251 H32 7C2 30 
7C2 H33 H33 H 0 1 N N N 58.960 -56.964 19.259 -2.172 -0.764 0.299  H33 7C2 31 
7C2 H34 H34 H 0 1 N N N 57.462 -54.909 19.354 -3.501 1.073  1.303  H34 7C2 32 
7C2 H35 H35 H 0 1 N N N 56.058 -56.025 19.255 -3.465 1.946  -0.247 H35 7C2 33 
7C2 H36 H36 H 0 1 N N N 56.544 -56.651 17.051 -4.632 0.052  -1.342 H36 7C2 34 
7C2 H37 H37 H 0 1 N N N 58.265 -56.154 17.180 -4.668 -0.821 0.209  H37 7C2 35 
7C2 H38 H38 H 0 1 N N N 55.882 -54.221 17.225 -5.997 1.016  1.213  H38 7C2 36 
7C2 H39 H39 H 0 1 N N N 56.905 -54.561 15.789 -5.961 1.890  -0.338 H39 7C2 37 
7C2 H42 H42 H 0 1 N N N 57.700 -52.696 17.037 -7.105 -0.801 0.039  H42 7C2 38 
7C2 H13 H13 H 0 1 N Y N 57.859 -53.604 18.386 -7.981 0.608  -0.085 H13 7C2 39 
7C2 OXT OXT O 0 1 N Y N 62.235 -55.918 19.944 1.119  -3.195 0.637  OXT 7C2 40 
7C2 HXT HXT H 0 1 N Y N 62.731 -55.311 19.407 1.589  -3.894 0.161  HXT 7C2 41 
# 
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 
7C2 C28 N29 SING N N 1  
7C2 C28 C27 SING N N 2  
7C2 C27 C26 SING N N 3  
7C2 C26 C25 SING N N 4  
7C2 C25 C24 SING N N 5  
7C2 O23 C08 DOUB N N 6  
7C2 C08 O07 SING N N 7  
7C2 C24 C06 SING N N 8  
7C2 O07 C06 SING N N 9  
7C2 C06 C05 SING N N 10 
7C2 C05 C04 SING N N 11 
7C2 C04 C03 SING N N 12 
7C2 C01 C02 SING N N 13 
7C2 C03 C02 SING N N 14 
7C2 C01 H1  SING N N 15 
7C2 C01 H2  SING N N 16 
7C2 C01 H3  SING N N 17 
7C2 C02 H4  SING N N 18 
7C2 C02 H5  SING N N 19 
7C2 C03 H6  SING N N 20 
7C2 C03 H7  SING N N 21 
7C2 C04 H8  SING N N 22 
7C2 C04 H9  SING N N 23 
7C2 C05 H10 SING N N 24 
7C2 C05 H11 SING N N 25 
7C2 C06 H12 SING N N 26 
7C2 C24 H30 SING N N 27 
7C2 C24 H31 SING N N 28 
7C2 C25 H32 SING N N 29 
7C2 C25 H33 SING N N 30 
7C2 C26 H34 SING N N 31 
7C2 C26 H35 SING N N 32 
7C2 C27 H36 SING N N 33 
7C2 C27 H37 SING N N 34 
7C2 C28 H38 SING N N 35 
7C2 C28 H39 SING N N 36 
7C2 N29 H42 SING N N 37 
7C2 N29 H13 SING N N 38 
7C2 C08 OXT SING N N 39 
7C2 OXT HXT SING N N 40 
# 
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 
7C2 SMILES           ACDLabs              12.01 "CCCCCC(CCCCCN)OC(O)=O"                                                                              
7C2 InChI            InChI                1.03  "InChI=1S/C12H25NO3/c1-2-3-5-8-11(16-12(14)15)9-6-4-7-10-13/h11H,2-10,13H2,1H3,(H,14,15)/t11-/m1/s1" 
7C2 InChIKey         InChI                1.03  BLHICXSRHDZESY-LLVKDONJSA-N                                                                          
7C2 SMILES_CANONICAL CACTVS               3.385 "CCCCC[C@H](CCCCCN)OC(O)=O"                                                                          
7C2 SMILES           CACTVS               3.385 "CCCCC[CH](CCCCCN)OC(O)=O"                                                                           
7C2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCC[C@H](CCCCCN)OC(=O)O"                                                                          
7C2 SMILES           "OpenEye OEToolkits" 2.0.6 "CCCCCC(CCCCCN)OC(=O)O"                                                                              
# 
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 
7C2 "SYSTEMATIC NAME" ACDLabs              12.01 "(6R)-1-aminoundecan-6-yl hydrogen carbonate"       
7C2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(6~{R})-1-azanylundecan-6-yl] hydrogen carbonate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
7C2 "Create component" 2016-09-30 RCSB 
7C2 "Initial release"  2017-01-11 RCSB 
# 
