data_RIN
# 
_chem_comp.id                                    RIN 
_chem_comp.name                                  3-AMINO-AZACYCLOTRIDECAN-2-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H24 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        212.332 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RIN 
_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        1KBC 
_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 
RIN N   N   N 0 1 N N N -1.876 40.737 101.414 0.949  -0.921 3.393  N   RIN 1  
RIN CA  CA  C 0 1 N N S -1.610 39.980 102.624 1.047  0.042  2.289  CA  RIN 2  
RIN CB  CB  C 0 1 N N N -2.305 40.705 103.792 1.769  -0.607 1.107  CB  RIN 3  
RIN CG  CG  C 0 1 N N N -2.416 39.979 105.134 2.312  0.482  0.180  CG  RIN 4  
RIN CD  CD  C 0 1 N N N -1.132 39.946 105.902 2.751  -0.146 -1.143 CD  RIN 5  
RIN CE  CE  C 0 1 N N N -1.373 39.344 107.312 1.979  0.499  -2.295 CE  RIN 6  
RIN CZ  CZ  C 0 1 N N N -2.130 38.013 107.242 0.950  -0.494 -2.840 CZ  RIN 7  
RIN C5  C5  C 0 1 N N N -1.219 36.848 107.468 -0.359 0.238  -3.134 C5  RIN 8  
RIN C4  C4  C 0 1 N N N -1.572 35.706 106.544 -1.520 -0.505 -2.471 C4  RIN 9  
RIN C3  C3  C 0 1 N N N -0.855 35.857 105.213 -2.132 0.373  -1.378 C3  RIN 10 
RIN C2  C2  C 0 1 N N N -1.804 35.654 104.052 -2.855 -0.509 -0.359 C2  RIN 11 
RIN C1  C1  C 0 1 N N N -1.189 36.177 102.741 -2.554 -0.006 1.054  C1  RIN 12 
RIN N1  N1  N 0 1 N N N -1.018 37.636 102.768 -1.217 -0.497 1.457  N1  RIN 13 
RIN C   C   C 0 1 N N N -1.990 38.504 102.521 -0.335 0.461  1.864  C   RIN 14 
RIN O   O   O 0 1 N N N -3.132 38.163 102.188 -0.660 1.630  1.883  O   RIN 15 
RIN H   H   H 0 1 N N N -1.415 40.256 100.640 0.341  -1.662 3.078  H   RIN 16 
RIN HN2 HN2 H 0 1 N N N -1.603 41.716 101.491 0.469  -0.452 4.146  HN2 RIN 17 
RIN HA  HA  H 0 1 N N N -0.509 39.947 102.801 1.607  0.917  2.620  HA  RIN 18 
RIN HB1 1HB H 0 1 N N N -1.811 41.691 103.952 2.595  -1.215 1.475  HB1 RIN 19 
RIN HB2 2HB H 0 1 N N N -3.322 41.025 103.467 1.071  -1.237 0.557  HB2 RIN 20 
RIN HG1 1HG H 0 1 N N N -3.234 40.415 105.752 1.532  1.220  -0.008 HG1 RIN 21 
RIN HG2 2HG H 0 1 N N N -2.818 38.948 104.993 3.166  0.968  0.652  HG2 RIN 22 
RIN HD1 1HD H 0 1 N N N -0.327 39.406 105.349 3.819  0.015  -1.286 HD1 RIN 23 
RIN HD2 2HD H 0 1 N N N -0.649 40.949 105.952 2.545  -1.216 -1.122 HD2 RIN 24 
RIN HE1 1HE H 0 1 N N N -0.417 39.238 107.876 1.467  1.391  -1.935 HE1 RIN 25 
RIN HE2 2HE H 0 1 N N N -1.891 40.070 107.980 2.673  0.774  -3.089 HE2 RIN 26 
RIN HZ1 1HZ H 0 1 N N N -2.993 37.997 107.947 1.329  -0.943 -3.758 HZ1 RIN 27 
RIN HZ2 2HZ H 0 1 N N N -2.688 37.912 106.282 0.772  -1.274 -2.100 HZ2 RIN 28 
RIN H51 1H5 H 0 1 N N N -0.146 37.138 107.374 -0.305 1.253  -2.738 H51 RIN 29 
RIN H52 2H5 H 0 1 N N N -1.214 36.528 108.536 -0.520 0.276  -4.211 H52 RIN 30 
RIN H41 1H4 H 0 1 N N N -1.369 34.715 107.013 -2.278 -0.736 -3.219 H41 RIN 31 
RIN H42 2H4 H 0 1 N N N -2.674 35.605 106.411 -1.152 -1.431 -2.028 H42 RIN 32 
RIN H31 1H3 H 0 1 N N N -0.324 36.835 105.142 -1.342 0.934  -0.878 H31 RIN 33 
RIN H32 2H3 H 0 1 N N N 0.027  35.178 105.144 -2.843 1.067  -1.826 H32 RIN 34 
RIN H21 1H2 H 0 1 N N N -2.122 34.589 103.961 -3.929 -0.466 -0.538 H21 RIN 35 
RIN H22 2H2 H 0 1 N N N -2.801 36.111 104.250 -2.510 -1.538 -0.459 H22 RIN 36 
RIN H11 1H1 H 0 1 N N N -0.230 35.658 102.505 -2.561 1.083  1.064  H11 RIN 37 
RIN H12 2H1 H 0 1 N N N -1.783 35.852 101.854 -3.307 -0.386 1.745  H12 RIN 38 
RIN HN1 HN1 H 0 1 N N N -0.131 38.094 102.980 -0.983 -1.439 1.433  HN1 RIN 39 
# 
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 
RIN N  CA  SING N N 1  
RIN N  H   SING N N 2  
RIN N  HN2 SING N N 3  
RIN CA CB  SING N N 4  
RIN CA C   SING N N 5  
RIN CA HA  SING N N 6  
RIN CB CG  SING N N 7  
RIN CB HB1 SING N N 8  
RIN CB HB2 SING N N 9  
RIN CG CD  SING N N 10 
RIN CG HG1 SING N N 11 
RIN CG HG2 SING N N 12 
RIN CD CE  SING N N 13 
RIN CD HD1 SING N N 14 
RIN CD HD2 SING N N 15 
RIN CE CZ  SING N N 16 
RIN CE HE1 SING N N 17 
RIN CE HE2 SING N N 18 
RIN CZ C5  SING N N 19 
RIN CZ HZ1 SING N N 20 
RIN CZ HZ2 SING N N 21 
RIN C5 C4  SING N N 22 
RIN C5 H51 SING N N 23 
RIN C5 H52 SING N N 24 
RIN C4 C3  SING N N 25 
RIN C4 H41 SING N N 26 
RIN C4 H42 SING N N 27 
RIN C3 C2  SING N N 28 
RIN C3 H31 SING N N 29 
RIN C3 H32 SING N N 30 
RIN C2 C1  SING N N 31 
RIN C2 H21 SING N N 32 
RIN C2 H22 SING N N 33 
RIN C1 N1  SING N N 34 
RIN C1 H11 SING N N 35 
RIN C1 H12 SING N N 36 
RIN N1 C   SING N N 37 
RIN N1 HN1 SING N N 38 
RIN C  O   DOUB N N 39 
# 
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 
RIN SMILES           ACDLabs              10.04 O=C1NCCCCCCCCCCC1N                                                                                   
RIN InChI            InChI                1.02b InChI=1/C12H24N2O/c13-11-9-7-5-3-1-2-4-6-8-10-14-12(11)15/h11H,1-10,13H2,(H,14,15)/t11-/m0/s1/f/h14H 
RIN InChIKey         InChI                1.02b CQZLEYBEPASILI-IOOGYFCEDA                                                                            
RIN SMILES_CANONICAL CACTVS               3.341 N[C@H]1CCCCCCCCCCNC1=O                                                                               
RIN SMILES           CACTVS               3.341 N[CH]1CCCCCCCCCCNC1=O                                                                                
RIN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1CCCCCNC(=O)[C@H](CCCC1)N                                                                           
RIN SMILES           "OpenEye OEToolkits" 1.5.0 C1CCCCCNC(=O)C(CCCC1)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 
RIN "SYSTEMATIC NAME" ACDLabs              10.04 (3S)-3-aminoazacyclotridecan-2-one    
RIN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3S)-3-amino-1-azacyclotridecan-2-one 
# 
