data_5FQ # _chem_comp.id 5FQ _chem_comp.name N-pentyl-L-alaninamide _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C8 H18 N2 O" _chem_comp.mon_nstd_parent_comp_id ALA _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-21 _chem_comp.pdbx_modified_date 2016-03-25 _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 158.241 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5FQ _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 5DUA _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 5FQ C01 C1 C 0 1 N N N 11.460 38.366 82.889 5.586 -0.173 0.142 C01 5FQ 1 5FQ C02 C2 C 0 1 N N N 10.649 38.532 84.200 4.299 0.573 -0.217 C02 5FQ 2 5FQ C03 C3 C 0 1 N N N 11.144 39.689 85.088 3.091 -0.302 0.123 C03 5FQ 3 5FQ C04 C4 C 0 1 N N N 12.040 39.191 86.237 1.804 0.444 -0.237 C04 5FQ 4 5FQ C05 C5 C 0 1 N N N 11.334 38.175 87.132 0.596 -0.431 0.103 C05 5FQ 5 5FQ N06 N1 N 0 1 N N N 11.182 38.676 88.484 -0.636 0.283 -0.242 N06 5FQ 6 5FQ C07 C6 C 0 1 N N N 11.426 37.855 89.661 -1.834 -0.298 -0.028 C07 5FQ 7 5FQ O08 O1 O 0 1 N N N 11.774 36.699 89.536 -1.891 -1.411 0.449 O08 5FQ 8 5FQ C09 C7 C 0 1 N N S 11.247 38.446 91.055 -3.101 0.437 -0.382 C09 5FQ 9 5FQ C10 C8 C 0 1 N N N 12.528 39.113 91.514 -3.434 1.442 0.722 C10 5FQ 10 5FQ N11 N2 N 0 1 N N N 10.898 37.435 92.005 -4.203 -0.525 -0.518 N11 5FQ 11 5FQ H1 H1 H 0 1 N N N 11.052 37.525 82.309 6.447 0.451 -0.100 H1 5FQ 12 5FQ H2 H2 H 0 1 N N N 11.390 39.289 82.295 5.589 -0.398 1.209 H2 5FQ 13 5FQ H3 H3 H 0 1 N N N 12.514 38.166 83.133 5.639 -1.102 -0.426 H3 5FQ 14 5FQ H4 H4 H 0 1 N N N 9.598 38.720 83.937 4.247 1.502 0.351 H4 5FQ 15 5FQ H5 H5 H 0 1 N N N 10.721 37.597 84.775 4.296 0.799 -1.284 H5 5FQ 16 5FQ H6 H6 H 0 1 N N N 11.720 40.392 84.468 3.144 -1.231 -0.445 H6 5FQ 17 5FQ H7 H7 H 0 1 N N N 10.273 40.206 85.516 3.094 -0.527 1.189 H7 5FQ 18 5FQ H8 H8 H 0 1 N N N 12.936 38.719 85.807 1.752 1.373 0.331 H8 5FQ 19 5FQ H9 H9 H 0 1 N N N 12.339 40.054 86.850 1.801 0.669 -1.304 H9 5FQ 20 5FQ H10 H10 H 0 1 N N N 10.339 37.962 86.715 0.649 -1.360 -0.465 H10 5FQ 21 5FQ H11 H11 H 0 1 N N N 11.927 37.249 87.158 0.599 -0.657 1.169 H11 5FQ 22 5FQ H12 H12 H 0 1 N N N 10.897 39.626 88.613 -0.590 1.173 -0.623 H12 5FQ 23 5FQ H13 H13 H 0 1 N N N 10.452 39.205 91.012 -2.963 0.966 -1.325 H13 5FQ 24 5FQ H14 H14 H 0 1 N N N 12.383 39.534 92.520 -2.616 2.155 0.823 H14 5FQ 25 5FQ H15 H15 H 0 1 N N N 13.339 38.370 91.541 -4.351 1.973 0.466 H15 5FQ 26 5FQ H16 H16 H 0 1 N N N 12.793 39.919 90.814 -3.572 0.913 1.665 H16 5FQ 27 5FQ H17 H17 H 0 1 N N N 10.787 37.850 92.908 -4.351 -1.029 0.344 H17 5FQ 28 5FQ H18 H18 H 0 1 N N N 10.040 37.001 91.730 -5.049 -0.065 -0.818 H18 5FQ 29 # 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 5FQ C01 C02 SING N N 1 5FQ C02 C03 SING N N 2 5FQ C03 C04 SING N N 3 5FQ C04 C05 SING N N 4 5FQ C05 N06 SING N N 5 5FQ N06 C07 SING N N 6 5FQ O08 C07 DOUB N N 7 5FQ C07 C09 SING N N 8 5FQ C09 C10 SING N N 9 5FQ C09 N11 SING N N 10 5FQ C01 H1 SING N N 11 5FQ C01 H2 SING N N 12 5FQ C01 H3 SING N N 13 5FQ C02 H4 SING N N 14 5FQ C02 H5 SING N N 15 5FQ C03 H6 SING N N 16 5FQ C03 H7 SING N N 17 5FQ C04 H8 SING N N 18 5FQ C04 H9 SING N N 19 5FQ C05 H10 SING N N 20 5FQ C05 H11 SING N N 21 5FQ N06 H12 SING N N 22 5FQ C09 H13 SING N N 23 5FQ C10 H14 SING N N 24 5FQ C10 H15 SING N N 25 5FQ C10 H16 SING N N 26 5FQ N11 H17 SING N N 27 5FQ N11 H18 SING N N 28 # 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 5FQ SMILES ACDLabs 12.01 "CCCCCNC(C(C)N)=O" 5FQ InChI InChI 1.03 "InChI=1S/C8H18N2O/c1-3-4-5-6-10-8(11)7(2)9/h7H,3-6,9H2,1-2H3,(H,10,11)/t7-/m0/s1" 5FQ InChIKey InChI 1.03 XITIWNUYCSVDOK-ZETCQYMHSA-N 5FQ SMILES_CANONICAL CACTVS 3.385 "CCCCCNC(=O)[C@H](C)N" 5FQ SMILES CACTVS 3.385 "CCCCCNC(=O)[CH](C)N" 5FQ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCCCNC(=O)[C@H](C)N" 5FQ SMILES "OpenEye OEToolkits" 1.9.2 "CCCCCNC(=O)C(C)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 5FQ "SYSTEMATIC NAME" ACDLabs 12.01 N-pentyl-L-alaninamide 5FQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-2-azanyl-N-pentyl-propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5FQ "Create component" 2015-09-21 RCSB 5FQ "Modify linking type" 2015-09-22 RCSB 5FQ "Initial release" 2016-03-30 RCSB #