data_4N3 # _chem_comp.id 4N3 _chem_comp.name N-octanoyl-D-valine _chem_comp.type "D-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C13 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 2016-05-23 _chem_comp.pdbx_modified_date 2016-09-23 _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 243.342 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4N3 _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 2N5W _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 4N3 N N N 0 1 N N N 3.490 2.682 -0.545 -1.885 0.487 -0.201 N 4N3 1 4N3 CA CA C 0 1 N N R 3.478 4.062 -0.075 -3.113 0.001 0.433 CA 4N3 2 4N3 CB CB C 0 1 N N N 2.141 4.754 -0.400 -3.508 -1.343 -0.183 CB 4N3 3 4N3 CG1 CG1 C 0 1 N N N 2.081 6.129 0.249 -3.624 -1.193 -1.701 CG1 4N3 4 4N3 CG2 CG2 C 0 1 N N N 0.972 3.891 0.050 -2.440 -2.388 0.147 CG2 4N3 5 4N3 C C C 0 1 N N N 4.616 4.864 -0.695 -4.220 0.999 0.215 C 4N3 6 4N3 O O O 0 1 N N N 5.452 5.475 -0.079 -4.006 2.012 -0.407 O 4N3 7 4N3 CO1 CO1 C 0 1 N N N 3.336 1.659 0.290 -0.684 0.073 0.250 CO1 4N3 8 4N3 O2 O2 O 0 1 N N N 3.185 1.802 1.503 -0.620 -0.701 1.181 O2 4N3 9 4N3 CD CD C 0 1 N N N 3.351 0.253 -0.339 0.579 0.573 -0.403 CD 4N3 10 4N3 CE CE C 0 1 N N N 2.410 -0.674 0.452 1.793 -0.045 0.294 CE 4N3 11 4N3 CF CF C 0 1 N N N 0.973 -0.523 -0.082 3.075 0.463 -0.368 CF 4N3 12 4N3 CH CH C 0 1 N N N -0.014 -1.142 0.926 4.288 -0.155 0.329 CH 4N3 13 4N3 CI CI C 0 1 N N N 0.112 -2.677 0.892 5.571 0.353 -0.334 CI 4N3 14 4N3 CJ CJ C 0 1 N N N -0.954 -3.298 1.815 6.784 -0.265 0.363 CJ 4N3 15 4N3 CK CK C 0 1 N N N -0.608 -4.775 2.077 8.066 0.242 -0.299 CK 4N3 16 4N3 H1 H1 H 0 1 N N N 3.617 2.500 -1.520 -1.936 1.103 -0.948 H1 4N3 17 4N3 HA HA H 0 1 N N N 3.608 4.070 1.017 -2.943 -0.126 1.503 HA 4N3 18 4N3 HB HB H 0 1 N N N 2.078 4.882 -1.491 -4.467 -1.662 0.225 HB 4N3 19 4N3 HG13 HG13 H 0 0 N N N 1.121 6.608 0.007 -2.664 -0.874 -2.109 HG13 4N3 20 4N3 HG11 HG11 H 0 0 N N N 2.173 6.024 1.340 -3.905 -2.150 -2.140 HG11 4N3 21 4N3 HG12 HG12 H 0 0 N N N 2.906 6.750 -0.130 -4.384 -0.448 -1.936 HG12 4N3 22 4N3 HG22 HG22 H 0 0 N N N 0.027 4.400 -0.189 -2.358 -2.495 1.228 HG22 4N3 23 4N3 HG23 HG23 H 0 0 N N N 1.009 2.923 -0.471 -2.722 -3.346 -0.292 HG23 4N3 24 4N3 HG21 HG21 H 0 0 N N N 1.035 3.726 1.136 -1.481 -2.070 -0.261 HG21 4N3 25 4N3 OXT OXT O 0 1 N N N 4.678 4.886 -1.773 -5.445 0.762 0.711 OXT 4N3 26 4N3 HD2 HD2 H 0 1 N N N 3.012 0.315 -1.383 0.581 0.290 -1.455 HD2 4N3 27 4N3 HD1 HD1 H 0 1 N N N 4.374 -0.151 -0.309 0.626 1.659 -0.319 HD1 4N3 28 4N3 HE1 HE1 H 0 1 N N N 2.738 -1.717 0.333 1.791 0.239 1.347 HE1 4N3 29 4N3 HE2 HE2 H 0 1 N N N 2.436 -0.401 1.517 1.746 -1.130 0.211 HE2 4N3 30 4N3 HF2 HF2 H 0 1 N N N 0.741 0.544 -0.215 3.077 0.179 -1.421 HF2 4N3 31 4N3 HF1 HF1 H 0 1 N N N 0.884 -1.041 -1.048 3.122 1.549 -0.285 HF1 4N3 32 4N3 HH1 HH1 H 0 1 N N N 0.218 -0.777 1.938 4.286 0.129 1.381 HH1 4N3 33 4N3 HH2 HH2 H 0 1 N N N -1.041 -0.852 0.659 4.241 -1.241 0.245 HH2 4N3 34 4N3 HI1 HI1 H 0 1 N N N -0.040 -3.035 -0.137 5.573 0.069 -1.386 HI1 4N3 35 4N3 HI2 HI2 H 0 1 N N N 1.114 -2.971 1.239 5.617 1.439 -0.250 HI2 4N3 36 4N3 HJ1 HJ1 H 0 1 N N N -0.976 -2.752 2.769 6.782 0.019 1.416 HJ1 4N3 37 4N3 HJ2 HJ2 H 0 1 N N N -1.940 -3.232 1.332 6.737 -1.351 0.280 HJ2 4N3 38 4N3 HK3 HK3 H 0 1 N N N -1.369 -5.219 2.736 8.068 -0.041 -1.352 HK3 4N3 39 4N3 HK2 HK2 H 0 1 N N N -0.586 -5.321 1.122 8.113 1.328 -0.216 HK2 4N3 40 4N3 HK1 HK1 H 0 1 N N N 0.378 -4.840 2.560 8.931 -0.198 0.197 HK1 4N3 41 4N3 HXT HXT H 0 1 N N N 5.423 5.413 -2.037 -6.123 1.431 0.545 HXT 4N3 42 # 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 4N3 C O DOUB N N 1 4N3 C CA SING N N 2 4N3 N CA SING N N 3 4N3 N CO1 SING N N 4 4N3 CB CA SING N N 5 4N3 CB CG2 SING N N 6 4N3 CB CG1 SING N N 7 4N3 CD CO1 SING N N 8 4N3 CD CE SING N N 9 4N3 CF CE SING N N 10 4N3 CF CH SING N N 11 4N3 CO1 O2 DOUB N N 12 4N3 CI CH SING N N 13 4N3 CI CJ SING N N 14 4N3 CJ CK SING N N 15 4N3 N H1 SING N N 16 4N3 CA HA SING N N 17 4N3 CB HB SING N N 18 4N3 CG1 HG13 SING N N 19 4N3 CG1 HG11 SING N N 20 4N3 CG1 HG12 SING N N 21 4N3 CG2 HG22 SING N N 22 4N3 CG2 HG23 SING N N 23 4N3 CG2 HG21 SING N N 24 4N3 C OXT SING N N 25 4N3 CD HD2 SING N N 26 4N3 CD HD1 SING N N 27 4N3 CE HE1 SING N N 28 4N3 CE HE2 SING N N 29 4N3 CF HF2 SING N N 30 4N3 CF HF1 SING N N 31 4N3 CH HH1 SING N N 32 4N3 CH HH2 SING N N 33 4N3 CI HI1 SING N N 34 4N3 CI HI2 SING N N 35 4N3 CJ HJ1 SING N N 36 4N3 CJ HJ2 SING N N 37 4N3 CK HK3 SING N N 38 4N3 CK HK2 SING N N 39 4N3 CK HK1 SING N N 40 4N3 OXT HXT SING N N 41 # 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 4N3 SMILES ACDLabs 12.01 "N(C(C(C)C)C(=O)O)C(=O)CCCCCCC" 4N3 InChI InChI 1.03 "InChI=1S/C13H25NO3/c1-4-5-6-7-8-9-11(15)14-12(10(2)3)13(16)17/h10,12H,4-9H2,1-3H3,(H,14,15)(H,16,17)/t12-/m1/s1" 4N3 InChIKey InChI 1.03 SZUMGHGZFKDFPU-GFCCVEGCSA-N 4N3 SMILES_CANONICAL CACTVS 3.385 "CCCCCCCC(=O)N[C@H](C(C)C)C(O)=O" 4N3 SMILES CACTVS 3.385 "CCCCCCCC(=O)N[CH](C(C)C)C(O)=O" 4N3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCCC(=O)N[C@H](C(C)C)C(=O)O" 4N3 SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCCC(=O)NC(C(C)C)C(=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 4N3 "SYSTEMATIC NAME" ACDLabs 12.01 N-octanoyl-D-valine 4N3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-3-methyl-2-(octanoylamino)butanoic 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 4N3 "Create component" 2016-05-23 RCSB 4N3 "Initial release" 2016-09-28 RCSB #