data_AFC
# 
_chem_comp.id                                    AFC 
_chem_comp.name                                  (3R,12R)-3-AMINO-12-METHYLTETRADECANAL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H31 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-09-27 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        241.413 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AFC 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2IGZ 
_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 
AFC N    N    N 0 1 N N N 1.352  0.635  -1.182 11.088 -1.065 -5.162  N    AFC 1  
AFC CA   CA   C 0 1 N N R 0.427  1.191  -2.148 11.170 -1.958 -6.319  CA   AFC 2  
AFC CB   CB   C 0 1 N N N 0.288  2.719  -1.944 10.668 -1.271 -7.604  CB   AFC 3  
AFC C    C    C 0 1 N N N -1.126 -0.726 -2.628 10.498 -4.334 -7.120  C    AFC 4  
AFC O    O    O 0 1 N N N -1.634 -0.907 -3.733 9.540  -4.771 -7.746  O    AFC 5  
AFC CD   CD   C 0 1 N N N -0.147 3.485  -3.210 9.163  -0.975 -7.586  CD   AFC 6  
AFC CE   CE   C 0 1 N N N -1.003 4.732  -2.927 8.702  -0.374 -8.918  CE   AFC 7  
AFC CF   CF   C 0 1 N N N -2.484 4.417  -2.652 7.194  -0.115 -8.915  CF   AFC 8  
AFC CI   CI   C 0 1 N N N -3.383 4.507  -3.899 6.677  0.508  -10.217 CI   AFC 9  
AFC CJ   CJ   C 0 1 N N N -3.934 5.921  -4.154 5.165  0.743  -10.218 CJ   AFC 10 
AFC CK   CK   C 0 1 N N N -5.232 5.943  -4.982 4.633  1.280  -11.552 CK   AFC 11 
AFC CL   CL   C 0 1 N N N -5.013 5.942  -6.508 3.117  1.492  -11.634 CL   AFC 12 
AFC CM   CM   C 0 1 N N R -5.240 7.318  -7.184 2.534  2.545  -10.670 CM   AFC 13 
AFC CN2  CN2  C 0 1 N N N -6.033 7.218  -8.503 1.026  2.685  -10.913 CN2  AFC 14 
AFC CN1  CN1  C 0 1 N N N -3.880 8.043  -7.350 3.241  3.913  -10.728 CN1  AFC 15 
AFC CO1  CO1  C 0 1 N N N -2.932 7.423  -8.386 3.199  4.612  -12.080 CO1  AFC 16 
AFC CG   CG   C 0 1 N N N -1.023 0.643  -2.036 10.432 -3.275 -6.038  CG   AFC 17 
AFC H    H    H 0 1 N N N 1.131  0.735  -0.209 11.068 -0.085 -5.330  H    AFC 18 
AFC HA   HA   H 0 1 N N N 0.797  0.968  -3.143 12.228 -2.212 -6.464  HA   AFC 19 
AFC HG1  1HG  H 0 1 N N N -1.728 1.299  -2.592 10.824 -3.735 -5.123  HG1  AFC 20 
AFC HG2  2HG  H 0 1 N N N -1.337 0.632  -0.972 9.369  -3.068 -5.862  HG2  AFC 21 
AFC HB2  2HB  H 0 1 N N N -0.435 2.906  -1.118 11.211 -0.335 -7.780  HB2  AFC 22 
AFC HB3  3HB  H 0 1 N N N 0.609  2.594  -0.911 10.886 -1.924 -8.459  HB3  AFC 23 
AFC HD1  1HD  H 0 1 N N N -0.702 2.807  -3.893 8.926  -0.275 -6.777  HD1  AFC 24 
AFC HD2  2HD  H 0 1 N N N 0.772  3.810  -3.751 8.608  -1.900 -7.391  HD2  AFC 25 
AFC HE1  1HE  H 0 1 N N N -0.934 5.420  -3.800 8.964  -1.062 -9.729  HE1  AFC 26 
AFC HE2  2HE  H 0 1 N N N -0.580 5.269  -2.049 9.237  0.566  -9.101  HE2  AFC 27 
AFC HF1  1HF  H 0 1 N N N -2.865 5.120  -1.879 6.951  0.568  -8.092  HF1  AFC 28 
AFC HF2  2HF  H 0 1 N N N -2.574 3.392  -2.232 6.656  -1.051 -8.717  HF2  AFC 29 
AFC HI1  1HI  H 0 1 N N N -4.235 3.802  -3.773 7.197  1.463  -10.354 HI1  AFC 30 
AFC HI2  2HI  H 0 1 N N N -2.807 4.177  -4.792 6.955  -0.130 -11.065 HI2  AFC 31 
AFC HJ1  1HJ  H 0 1 N N N -3.155 6.522  -4.673 4.893  1.422  -9.402  HJ1  AFC 32 
AFC HJ2  2HJ  H 0 1 N N N -4.138 6.413  -3.177 4.647  -0.201 -10.018 HJ2  AFC 33 
AFC HK1  1HK  H 0 1 N N N -5.819 6.842  -4.690 5.124  2.238  -11.766 HK1  AFC 34 
AFC HK2  2HK  H 0 1 N N N -5.847 5.056  -4.711 4.948  0.599  -12.352 HK2  AFC 35 
AFC HL1  1HL  H 0 1 N N N -5.726 5.211  -6.952 2.628  0.525  -11.460 HL1  AFC 36 
AFC HL2  2HL  H 0 1 N N N -3.990 5.570  -6.724 2.853  1.767  -12.663 HL2  AFC 37 
AFC HM   HM   H 0 1 N N N -5.853 7.943  -6.494 2.647  2.169  -9.645  HM   AFC 38 
AFC HN21 1HN2 H 0 0 N N N -5.910 8.144  -9.102 0.530  1.710  -10.863 HN21 AFC 39 
AFC HN22 2HN2 H 0 0 N N N -7.115 7.079  -8.292 0.812  3.129  -11.890 HN22 AFC 40 
AFC HN23 3HN2 H 0 0 N N N -5.684 6.355  -9.108 0.573  3.327  -10.150 HN23 AFC 41 
AFC HN11 1HN1 H 0 0 N N N -4.078 9.100  -7.637 4.292  3.781  -10.440 HN11 AFC 42 
AFC HN12 2HN1 H 0 0 N N N -3.368 8.070  -6.363 2.809  4.582  -9.975  HN12 AFC 43 
AFC HO11 1HO1 H 0 0 N N N -2.525 8.210  -9.053 2.173  4.824  -12.393 HO11 AFC 44 
AFC HO12 2HO1 H 0 0 N N N -3.446 6.667  -9.014 3.730  5.568  -12.020 HO12 AFC 45 
AFC HO13 3HO1 H 0 0 N N N -2.079 6.925  -7.877 3.684  4.014  -12.857 HO13 AFC 46 
AFC HC1  HC1  H 0 1 N N N -0.747 -1.572 -2.074 11.516 -4.700 -7.340  HC1  AFC 47 
AFC HN1  HN1  H 0 1 N N N 2.229  1.092  -1.327 11.260 -1.454 -4.261  HN1  AFC 48 
# 
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 
AFC N   H    SING N N 1  
AFC N   CA   SING N N 2  
AFC CA  HA   SING N N 3  
AFC CA  CG   SING N N 4  
AFC CA  CB   SING N N 5  
AFC CB  HB2  SING N N 6  
AFC CB  HB3  SING N N 7  
AFC CB  CD   SING N N 8  
AFC C   CG   SING N N 9  
AFC C   O    DOUB N N 10 
AFC CD  HD1  SING N N 11 
AFC CD  HD2  SING N N 12 
AFC CD  CE   SING N N 13 
AFC CE  HE1  SING N N 14 
AFC CE  HE2  SING N N 15 
AFC CE  CF   SING N N 16 
AFC CF  HF1  SING N N 17 
AFC CF  HF2  SING N N 18 
AFC CF  CI   SING N N 19 
AFC CI  HI1  SING N N 20 
AFC CI  HI2  SING N N 21 
AFC CI  CJ   SING N N 22 
AFC CJ  HJ1  SING N N 23 
AFC CJ  HJ2  SING N N 24 
AFC CJ  CK   SING N N 25 
AFC CK  HK1  SING N N 26 
AFC CK  HK2  SING N N 27 
AFC CK  CL   SING N N 28 
AFC CL  HL1  SING N N 29 
AFC CL  HL2  SING N N 30 
AFC CL  CM   SING N N 31 
AFC CM  HM   SING N N 32 
AFC CM  CN2  SING N N 33 
AFC CM  CN1  SING N N 34 
AFC CN2 HN21 SING N N 35 
AFC CN2 HN22 SING N N 36 
AFC CN2 HN23 SING N N 37 
AFC CN1 HN11 SING N N 38 
AFC CN1 HN12 SING N N 39 
AFC CN1 CO1  SING N N 40 
AFC CO1 HO11 SING N N 41 
AFC CO1 HO12 SING N N 42 
AFC CO1 HO13 SING N N 43 
AFC CG  HG1  SING N N 44 
AFC CG  HG2  SING N N 45 
AFC HC1 C    SING N N 46 
AFC HN1 N    SING N N 47 
# 
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 
AFC SMILES           ACDLabs              10.04 O=CCC(N)CCCCCCCCC(C)CC                                                                             
AFC InChI            InChI                1.02b InChI=1/C15H31NO/c1-3-14(2)10-8-6-4-5-7-9-11-15(16)12-13-17/h13-15H,3-12,16H2,1-2H3/t14-,15-/m1/s1 
AFC InChIKey         InChI                1.02b SMWGFCCLDGURRT-HUUCEWRRBN                                                                          
AFC SMILES_CANONICAL CACTVS               3.341 CC[C@@H](C)CCCCCCCC[C@@H](N)CC=O                                                                   
AFC SMILES           CACTVS               3.341 CC[CH](C)CCCCCCCC[CH](N)CC=O                                                                       
AFC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[C@@H](C)CCCCCCCC[C@H](CC=O)N                                                                    
AFC SMILES           "OpenEye OEToolkits" 1.5.0 CCC(C)CCCCCCCCC(CC=O)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 
AFC "SYSTEMATIC NAME" ACDLabs              10.04 (3R,12R)-3-amino-12-methyltetradecanal  
AFC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3R,12R)-3-amino-12-methyl-tetradecanal 
# 
