data_BZH # _chem_comp.id BZH _chem_comp.name "5-[(2-AMINO-1H-BENZIMIDAZOL-6-YL)AMINO]-5-OXOPENTANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H14 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-11-16 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 262.265 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BZH _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 BZH C8 C8 C 0 1 Y N N 19.177 4.273 -35.589 -2.171 -0.659 -4.190 C8 BZH 1 BZH C9 C9 C 0 1 Y N N 19.416 3.425 -34.523 -3.072 -0.474 -5.239 C9 BZH 2 BZH N1 N1 N 0 1 Y N N 19.577 2.102 -34.455 -3.579 -1.331 -6.182 N1 BZH 3 BZH C2 C2 C 0 1 Y N N 19.785 1.812 -33.175 -4.432 -0.619 -6.978 C2 BZH 4 BZH N10 N10 N 0 1 N N N 19.983 0.575 -32.741 -5.054 -1.264 -7.989 N10 BZH 5 BZH N3 N3 N 0 1 Y N N 19.764 2.907 -32.407 -4.509 0.641 -6.611 N3 BZH 6 BZH C4 C4 C 0 1 Y N N 19.526 3.939 -33.230 -3.667 0.750 -5.528 C4 BZH 7 BZH C5 C5 C 0 1 Y N N 19.395 5.321 -33.033 -3.357 1.867 -4.734 C5 BZH 8 BZH C6 C6 C 0 1 Y N N 19.148 6.169 -34.120 -2.455 1.705 -3.676 C6 BZH 9 BZH C7 C7 C 0 1 Y N N 19.031 5.639 -35.402 -1.874 0.463 -3.411 C7 BZH 10 BZH N11 N11 N 0 1 N N N 18.797 6.381 -36.504 -0.978 0.338 -2.346 N11 BZH 11 BZH C12 C12 C 0 1 N N N 18.948 7.710 -36.632 -0.319 -0.827 -1.962 C12 BZH 12 BZH O19 O19 O 0 1 N N N 19.300 8.489 -35.747 -0.380 -1.933 -2.487 O19 BZH 13 BZH C13 C13 C 0 1 N N N 18.632 8.240 -38.026 0.571 -0.557 -0.755 C13 BZH 14 BZH C14 C14 C 0 1 N N N 19.392 9.521 -38.349 1.336 -1.785 -0.265 C14 BZH 15 BZH C15 C15 C 0 1 N N N 19.131 9.867 -39.804 2.280 -1.458 0.889 C15 BZH 16 BZH C16 C16 C 0 1 N N N 19.927 11.100 -40.236 3.078 -2.673 1.286 C16 BZH 17 BZH O18 O18 O 0 1 N N N 19.337 12.201 -40.093 3.981 -2.406 2.263 O18 BZH 18 BZH O17 O17 O 0 1 N N N 21.088 10.908 -40.694 2.925 -3.784 0.795 O17 BZH 19 BZH H8 H8 H 0 1 N N N 19.103 3.864 -36.586 -1.725 -1.629 -3.993 H8 BZH 20 BZH HN1 HN1 H 0 1 N N N 19.547 1.456 -35.218 -3.362 -2.315 -6.272 HN1 BZH 21 BZH H101 1H10 H 0 0 N N N 20.121 0.555 -31.751 -4.663 -2.115 -8.417 H101 BZH 22 BZH H102 2H10 H 0 0 N N N 19.993 -0.234 -33.328 -5.899 -0.886 -8.441 H102 BZH 23 BZH H5 H5 H 0 1 N N N 19.485 5.733 -32.039 -3.804 2.837 -4.933 H5 BZH 24 BZH H6 H6 H 0 1 N N N 19.048 7.233 -33.964 -2.212 2.567 -3.058 H6 BZH 25 BZH HN11 HN11 H 0 0 N N N 18.476 5.889 -37.313 -0.800 1.186 -1.813 HN11 BZH 26 BZH H131 1H13 H 0 0 N N N 17.554 8.451 -38.083 1.293 0.213 -1.056 H131 BZH 27 BZH H132 2H13 H 0 0 N N N 18.939 7.475 -38.754 -0.035 -0.141 0.059 H132 BZH 28 BZH H141 1H14 H 0 0 N N N 20.469 9.370 -38.186 0.638 -2.578 0.029 H141 BZH 29 BZH H142 2H14 H 0 0 N N N 19.055 10.339 -37.696 1.924 -2.188 -1.100 H142 BZH 30 BZH H151 1H15 H 0 0 N N N 18.058 10.074 -39.933 1.746 -1.081 1.768 H151 BZH 31 BZH H152 2H15 H 0 0 N N N 19.446 9.015 -40.425 2.987 -0.673 0.598 H152 BZH 32 BZH HO18 HO18 H 0 0 N N N 19.903 12.905 -40.388 4.515 -3.175 2.558 HO18 BZH 33 # 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 BZH C8 C7 DOUB Y N 1 BZH C8 C9 SING Y N 2 BZH C8 H8 SING N N 3 BZH C9 N1 SING Y N 4 BZH C9 C4 DOUB Y N 5 BZH N1 C2 SING Y N 6 BZH N1 HN1 SING N N 7 BZH C2 N10 SING N N 8 BZH C2 N3 DOUB Y N 9 BZH N10 H101 SING N N 10 BZH N10 H102 SING N N 11 BZH N3 C4 SING Y N 12 BZH C4 C5 SING Y N 13 BZH C5 C6 DOUB Y N 14 BZH C5 H5 SING N N 15 BZH C6 C7 SING Y N 16 BZH C6 H6 SING N N 17 BZH C7 N11 SING N N 18 BZH N11 C12 SING N N 19 BZH N11 HN11 SING N N 20 BZH C12 C13 SING N N 21 BZH C12 O19 DOUB N N 22 BZH C13 C14 SING N N 23 BZH C13 H131 SING N N 24 BZH C13 H132 SING N N 25 BZH C14 C15 SING N N 26 BZH C14 H141 SING N N 27 BZH C14 H142 SING N N 28 BZH C15 C16 SING N N 29 BZH C15 H151 SING N N 30 BZH C15 H152 SING N N 31 BZH C16 O17 DOUB N N 32 BZH C16 O18 SING N N 33 BZH O18 HO18 SING N N 34 # 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 BZH SMILES ACDLabs 10.04 "O=C(O)CCCC(=O)Nc2cc1c(nc(n1)N)cc2" BZH SMILES_CANONICAL CACTVS 3.341 "Nc1[nH]c2cc(NC(=O)CCCC(O)=O)ccc2n1" BZH SMILES CACTVS 3.341 "Nc1[nH]c2cc(NC(=O)CCCC(O)=O)ccc2n1" BZH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1NC(=O)CCCC(=O)O)[nH]c(n2)N" BZH SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1NC(=O)CCCC(=O)O)[nH]c(n2)N" BZH InChI InChI 1.03 "InChI=1S/C12H14N4O3/c13-12-15-8-5-4-7(6-9(8)16-12)14-10(17)2-1-3-11(18)19/h4-6H,1-3H2,(H,14,17)(H,18,19)(H3,13,15,16)" BZH InChIKey InChI 1.03 KYOKAWLLGVBQKM-UHFFFAOYSA-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 BZH "SYSTEMATIC NAME" ACDLabs 10.04 "5-[(2-amino-1H-benzimidazol-6-yl)amino]-5-oxopentanoic acid" BZH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-[(2-amino-3H-benzimidazol-5-yl)amino]-5-oxo-pentanoic 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 BZH "Create component" 2006-11-16 RCSB BZH "Modify descriptor" 2011-06-04 RCSB #