data_AFC # _chem_comp.id AFC _chem_comp.name "(3R,12R)-3-amino-12-methyltetradecanoic acid" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H31 N O2" _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 2023-11-03 _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 257.412 _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 Corina _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 Y Y N 1.352 0.635 -1.182 4.709 -1.358 -0.679 N AFC 1 AFC CA CA C 0 1 N N R Y N N 0.427 1.191 -2.148 4.595 -0.091 0.055 CA AFC 2 AFC CB CB C 0 1 N N N N N N 0.288 2.719 -1.944 3.301 0.618 -0.347 CB AFC 3 AFC C C C 0 1 N N N Y N Y -1.126 -0.726 -2.628 7.057 0.159 0.226 C AFC 4 AFC O O O 0 1 N N N Y N Y -1.634 -0.907 -3.733 7.007 -0.904 0.798 O AFC 5 AFC CD CD C 0 1 N N N N N N -0.147 3.485 -3.210 2.101 -0.219 0.101 CD AFC 6 AFC CE CE C 0 1 N N N N N N -1.003 4.732 -2.927 0.806 0.490 -0.301 CE AFC 7 AFC CF CF C 0 1 N N N N N N -2.484 4.417 -2.652 -0.394 -0.347 0.147 CF AFC 8 AFC CI CI C 0 1 N N N N N N -3.383 4.507 -3.899 -1.689 0.362 -0.256 CI AFC 9 AFC CJ CJ C 0 1 N N N N N N -3.934 5.921 -4.154 -2.889 -0.475 0.193 CJ AFC 10 AFC CK CK C 0 1 N N N N N N -5.232 5.943 -4.982 -4.184 0.234 -0.210 CK AFC 11 AFC CL CL C 0 1 N N N N N N -5.013 5.942 -6.508 -5.384 -0.603 0.239 CL AFC 12 AFC CM CM C 0 1 N N R N N N -5.240 7.318 -7.184 -6.679 0.106 -0.164 CM AFC 13 AFC CN2 CN2 C 0 1 N N N N N N -6.033 7.218 -8.503 -6.797 1.426 0.601 CN2 AFC 14 AFC CN1 CN1 C 0 1 N N N N N N -3.880 8.043 -7.350 -7.874 -0.787 0.172 CN1 AFC 15 AFC CO1 CO1 C 0 1 N N N N N N -2.932 7.423 -8.386 -9.159 -0.135 -0.343 CO1 AFC 16 AFC CG CG C 0 1 N N N Y N N -1.023 0.643 -2.036 5.791 0.802 -0.281 CG AFC 17 AFC H H H 0 1 N N N Y Y N 2.258 1.036 -1.319 4.724 -1.198 -1.676 H AFC 18 AFC HA HA H 0 1 N N N Y N N 0.856 0.911 -3.121 4.582 -0.292 1.127 HA AFC 19 AFC HG1 HG1 H 0 1 N N N Y N N -1.306 0.595 -0.974 5.857 0.931 -1.361 HG1 AFC 20 AFC HG2 HG2 H 0 1 N N N Y N N -1.703 1.318 -2.576 5.663 1.775 0.194 HG2 AFC 21 AFC HB2 HB2 H 0 1 N N N N N N -0.471 2.890 -1.166 3.259 1.597 0.130 HB2 AFC 22 AFC HB3 HB3 H 0 1 N N N N N N 1.267 3.110 -1.630 3.274 0.739 -1.430 HB3 AFC 23 AFC HD1 HD1 H 0 1 N N N N N N 0.761 3.810 -3.739 2.142 -1.198 -0.376 HD1 AFC 24 AFC HD2 HD2 H 0 1 N N N N N N -0.741 2.800 -3.833 2.127 -0.340 1.184 HD2 AFC 25 AFC HE1 HE1 H 0 1 N N N N N N -0.591 5.235 -2.040 0.764 1.469 0.175 HE1 AFC 26 AFC HE2 HE2 H 0 1 N N N N N N -0.952 5.388 -3.808 0.780 0.611 -1.384 HE2 AFC 27 AFC HF1 HF1 H 0 1 N N N N N N -2.547 3.391 -2.261 -0.353 -1.326 -0.330 HF1 AFC 28 AFC HF2 HF2 H 0 1 N N N N N N -2.854 5.142 -1.912 -0.368 -0.468 1.230 HF2 AFC 29 AFC HI1 HI1 H 0 1 N N N N N N -2.787 4.208 -4.774 -1.730 1.341 0.221 HI1 AFC 30 AFC HI2 HI2 H 0 1 N N N N N N -4.236 3.827 -3.757 -1.715 0.483 -1.338 HI2 AFC 31 AFC HJ1 HJ1 H 0 1 N N N N N N -4.144 6.386 -3.179 -2.847 -1.454 -0.284 HJ1 AFC 32 AFC HJ2 HJ2 H 0 1 N N N N N N -3.170 6.490 -4.703 -2.863 -0.596 1.276 HJ2 AFC 33 AFC HK1 HK1 H 0 1 N N N N N N -5.812 5.045 -4.724 -4.225 1.213 0.267 HK1 AFC 34 AFC HK2 HK2 H 0 1 N N N N N N -5.784 6.858 -4.721 -4.210 0.356 -1.293 HK2 AFC 35 AFC HL1 HL1 H 0 1 N N N N N N -3.974 5.638 -6.700 -5.342 -1.582 -0.238 HL1 AFC 36 AFC HL2 HL2 H 0 1 N N N N N N -5.721 5.226 -6.951 -5.358 -0.724 1.321 HL2 AFC 37 AFC HM HM H 0 1 N N N N N N -5.878 7.925 -6.525 -6.665 0.307 -1.235 HM AFC 38 AFC HN21 HN21 H 0 0 N N N N N N -6.160 8.223 -8.932 -7.719 1.931 0.315 HN21 AFC 39 AFC HN22 HN22 H 0 0 N N N N N N -5.484 6.583 -9.214 -6.810 1.224 1.672 HN22 AFC 40 AFC HN23 HN23 H 0 0 N N N N N N -7.021 6.776 -8.304 -5.945 2.062 0.362 HN23 AFC 41 AFC HN11 HN11 H 0 0 N N N N N N -4.090 9.075 -7.666 -7.746 -1.760 -0.302 HN11 AFC 42 AFC HN12 HN12 H 0 0 N N N N N N -3.369 8.020 -6.376 -7.940 -0.916 1.253 HN12 AFC 43 AFC HO11 HO11 H 0 0 N N N N N N -2.001 8.007 -8.428 -9.287 0.838 0.132 HO11 AFC 44 AFC HO12 HO12 H 0 0 N N N N N N -2.702 6.387 -8.098 -9.094 -0.006 -1.423 HO12 AFC 45 AFC HO13 HO13 H 0 0 N N N N N N -3.414 7.431 -9.375 -10.011 -0.771 -0.103 HO13 AFC 46 AFC OXT OXT O 0 1 N Y N Y N Y -0.624 -1.846 -1.894 8.239 0.768 0.043 OXT AFC 47 AFC H2 H2 H 0 1 N Y N Y Y N 1.032 0.842 -0.257 5.523 -1.876 -0.384 H2 AFC 48 AFC HXT HXT H 0 1 N Y N Y N Y -0.760 -2.641 -2.396 9.023 0.317 0.386 HXT AFC 49 # 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 OXT C SING N N 46 AFC H2 N SING N N 47 AFC OXT HXT SING N N 48 # 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 12.01 "O=C(O)CC(N)CCCCCCCCC(C)CC" AFC SMILES_CANONICAL CACTVS 3.370 "CC[C@@H](C)CCCCCCCC[C@@H](N)CC(O)=O" AFC SMILES CACTVS 3.370 "CC[CH](C)CCCCCCCC[CH](N)CC(O)=O" AFC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC[C@@H](C)CCCCCCCC[C@H](CC(=O)O)N" AFC SMILES "OpenEye OEToolkits" 1.7.0 "CCC(C)CCCCCCCCC(CC(=O)O)N" AFC InChI InChI 1.03 "InChI=1S/C15H31NO2/c1-3-13(2)10-8-6-4-5-7-9-11-14(16)12-15(17)18/h13-14H,3-12,16H2,1-2H3,(H,17,18)/t13-,14-/m1/s1" AFC InChIKey InChI 1.03 HBVNJKJYXNNKPM-ZIAGYGMSSA-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 12.01 "(3R,12R)-3-amino-12-methyltetradecanoic acid" AFC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(3R,12R)-3-azanyl-12-methyl-tetradecanoic 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 AFC "Create component" 2006-09-27 RCSB AFC "Other modification" 2010-11-23 RCSB AFC "Modify descriptor" 2011-06-04 RCSB AFC "Modify backbone" 2023-11-03 PDBE #