data_FJB # _chem_comp.id FJB _chem_comp.name "[[(2~{R})-2-(5-phenylpentanoylamino)-2-(2~{H}-1,2,3,4-tetrazol-5-yl)ethanoyl]amino]azanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H20 N7 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2018-07-10 _chem_comp.pdbx_modified_date 2020-01-24 _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 318.354 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FJB _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 6H0X _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 FJB N N1 N 0 1 N N N -4.665 -11.363 -16.577 1.787 -0.364 0.158 N FJB 1 FJB CA C1 C 0 1 N N R -3.994 -10.464 -17.520 3.083 0.011 -0.414 CA FJB 2 FJB C C2 C 0 1 N N N -4.542 -8.990 -17.597 3.504 1.350 0.133 C FJB 3 FJB O O1 O 0 1 N N N -4.321 -8.391 -18.567 2.793 1.934 0.923 O FJB 4 FJB CAA C3 C 0 1 Y N N -11.346 -15.982 -15.850 -6.207 0.945 0.666 CAA FJB 5 FJB CAJ C4 C 0 1 Y N N -2.466 -10.637 -17.228 4.112 -1.028 -0.049 CAJ FJB 6 FJB CAM C5 C 0 1 N N N -5.969 -11.638 -16.718 0.647 0.076 -0.411 CAM FJB 7 FJB CAO C6 C 0 1 N N N -6.581 -12.645 -15.736 -0.686 -0.314 0.173 CAO FJB 8 FJB CAP C7 C 0 1 N N N -7.255 -13.718 -16.494 -1.809 0.314 -0.654 CAP FJB 9 FJB CAQ C8 C 0 1 N N N -7.979 -14.662 -15.486 -3.163 -0.083 -0.061 CAQ FJB 10 FJB CAR C9 C 0 1 N N N -9.339 -14.773 -15.936 -4.286 0.545 -0.889 CAR FJB 11 FJB CAS C10 C 0 1 Y N N -10.116 -15.754 -15.323 -5.619 0.155 -0.305 CAS FJB 12 FJB CAT C11 C 0 1 Y N N -12.176 -16.932 -15.259 -7.430 0.586 1.202 CAT FJB 13 FJB CAU C12 C 0 1 Y N N -11.765 -17.643 -14.159 -8.065 -0.562 0.767 CAU FJB 14 FJB CAV C13 C 0 1 Y N N -10.515 -17.428 -13.615 -7.477 -1.352 -0.203 CAV FJB 15 FJB CAW C14 C 0 1 Y N N -9.689 -16.493 -14.245 -6.254 -0.994 -0.739 CAW FJB 16 FJB NAD N2 N 0 1 N N N -5.185 -8.528 -16.515 4.673 1.899 -0.255 NAD FJB 17 FJB NAE N3 N 1 1 N N N -5.693 -7.308 -16.382 5.055 3.113 0.241 NAE FJB 18 FJB NAF N4 N 0 1 Y N N -0.493 -10.253 -16.725 5.266 -2.419 1.047 NAF FJB 19 FJB NAG N5 N 0 1 Y N N -0.613 -11.543 -16.929 5.695 -2.405 -0.167 NAG FJB 20 FJB NAH N6 N 0 1 Y N N -1.650 -9.732 -16.910 4.289 -1.583 1.151 NAH FJB 21 FJB NAI N7 N 0 1 Y N N -1.864 -11.799 -17.223 5.000 -1.562 -0.850 NAI FJB 22 FJB OAN O2 O 0 1 N N N -6.676 -11.102 -17.483 0.694 0.787 -1.393 OAN FJB 23 FJB H H1 H 0 1 N N N -4.148 -11.773 -15.826 1.749 -0.932 0.943 H FJB 24 FJB HA H2 H 0 1 N N N -4.151 -10.887 -18.523 2.997 0.072 -1.499 HA FJB 25 FJB HAA H3 H 0 1 N N N -11.678 -15.433 -16.719 -5.708 1.839 1.008 HAA FJB 26 FJB HAO H4 H 0 1 N N N -5.786 -13.079 -15.112 -0.786 -1.399 0.157 HAO FJB 27 FJB HAP H5 H 0 1 N N N -7.313 -12.133 -15.094 -0.750 0.041 1.202 HAP FJB 28 FJB HAQ H6 H 0 1 N N N -7.991 -13.278 -17.184 -1.709 1.399 -0.638 HAQ FJB 29 FJB HAR H7 H 0 1 N N N -6.511 -14.290 -17.068 -1.745 -0.042 -1.683 HAR FJB 30 FJB HAS H8 H 0 1 N N N -7.499 -15.652 -15.480 -3.263 -1.168 -0.077 HAS FJB 31 FJB HAT H9 H 0 1 N N N -7.947 -14.233 -14.474 -3.227 0.273 0.967 HAT FJB 32 FJB HAU H10 H 0 1 N N N -9.828 -13.803 -15.765 -4.186 1.630 -0.873 HAU FJB 33 FJB HAV H11 H 0 1 N N N -9.318 -14.988 -17.015 -4.222 0.190 -1.917 HAV FJB 34 FJB HAW H12 H 0 1 N N N -13.157 -17.112 -15.672 -7.888 1.204 1.960 HAW FJB 35 FJB HAX H13 H 0 1 N N N -12.424 -18.375 -13.716 -9.020 -0.842 1.186 HAX FJB 36 FJB HAY H14 H 0 1 N N N -10.187 -17.962 -12.735 -7.974 -2.249 -0.543 HAY FJB 37 FJB HAZ H15 H 0 1 N N N -8.685 -16.347 -13.874 -5.795 -1.611 -1.497 HAZ FJB 38 FJB HAD H16 H 0 1 N N N -5.291 -9.155 -15.743 5.242 1.432 -0.886 HAD FJB 39 FJB HAE H17 H 0 1 N N N -6.119 -7.220 -15.481 4.366 3.808 -0.004 HAE FJB 40 FJB HA0 H18 H 0 1 N N N -4.962 -6.631 -16.473 5.134 3.056 1.245 HA0 FJB 41 FJB HAG H19 H 0 1 N N N 0.124 -12.216 -16.870 6.425 -2.943 -0.511 HAG FJB 42 FJB HA1 H20 H 0 1 N N N -6.380 -7.154 -17.092 5.948 3.371 -0.153 HA1 FJB 43 # # 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 FJB O C DOUB N N 1 FJB C CA SING N N 2 FJB C NAD SING N N 3 FJB CA CAJ SING N N 4 FJB CA N SING N N 5 FJB OAN CAM DOUB N N 6 FJB CAJ NAI DOUB Y N 7 FJB CAJ NAH SING Y N 8 FJB NAI NAG SING Y N 9 FJB NAG NAF SING Y N 10 FJB NAH NAF DOUB Y N 11 FJB CAM N SING N N 12 FJB CAM CAO SING N N 13 FJB NAD NAE SING N N 14 FJB CAP CAO SING N N 15 FJB CAP CAQ SING N N 16 FJB CAR CAQ SING N N 17 FJB CAR CAS SING N N 18 FJB CAA CAS DOUB Y N 19 FJB CAA CAT SING Y N 20 FJB CAS CAW SING Y N 21 FJB CAT CAU DOUB Y N 22 FJB CAW CAV DOUB Y N 23 FJB CAU CAV SING Y N 24 FJB N H SING N N 25 FJB CA HA SING N N 26 FJB CAA HAA SING N N 27 FJB CAO HAO SING N N 28 FJB CAO HAP SING N N 29 FJB CAP HAQ SING N N 30 FJB CAP HAR SING N N 31 FJB CAQ HAS SING N N 32 FJB CAQ HAT SING N N 33 FJB CAR HAU SING N N 34 FJB CAR HAV SING N N 35 FJB CAT HAW SING N N 36 FJB CAU HAX SING N N 37 FJB CAV HAY SING N N 38 FJB CAW HAZ SING N N 39 FJB NAD HAD SING N N 40 FJB NAE HAE SING N N 41 FJB NAE HA0 SING N N 42 FJB NAG HAG SING N N 43 FJB NAE HA1 SING N N 44 # # 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 FJB InChI InChI 1.03 "InChI=1S/C14H19N7O2/c15-17-14(23)12(13-18-20-21-19-13)16-11(22)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7,12H,4-5,8-9,15H2,(H,16,22)(H,17,23)(H,18,19,20,21)/p+1/t12-/m1/s1" FJB InChIKey InChI 1.03 YIHNPEJJALKKOD-GFCCVEGCSA-O FJB SMILES_CANONICAL CACTVS 3.385 "[NH3+]NC(=O)[C@H](NC(=O)CCCCc1ccccc1)c2n[nH]nn2" FJB SMILES CACTVS 3.385 "[NH3+]NC(=O)[CH](NC(=O)CCCCc1ccccc1)c2n[nH]nn2" FJB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CCCCC(=O)N[C@H](c2n[nH]nn2)C(=O)N[NH3+]" FJB SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CCCCC(=O)NC(c2n[nH]nn2)C(=O)N[NH3+]" # _pdbx_chem_comp_identifier.comp_id FJB _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "[[(2~{R})-2-(5-phenylpentanoylamino)-2-(2~{H}-1,2,3,4-tetrazol-5-yl)ethanoyl]amino]azanium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FJB "Create component" 2018-07-10 EBI FJB "Initial release" 2020-01-29 RCSB ##