data_DN8 # _chem_comp.id DN8 _chem_comp.name "3-bromo-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H10 Br N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-01-20 _chem_comp.pdbx_modified_date 2012-03-23 _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 344.166 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DN8 _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 4DE3 _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 DN8 O21 O21 O 0 1 N N N -8.898 55.869 13.401 -0.249 0.133 -0.697 O21 DN8 1 DN8 C7 C7 C 0 1 N N N -8.618 55.848 12.198 0.177 -0.880 -0.178 C7 DN8 2 DN8 C4 C4 C 0 1 Y N N -9.321 56.803 11.264 1.616 -1.001 0.137 C4 DN8 3 DN8 C3 C3 C 0 1 Y N N -9.051 56.752 9.887 2.108 -2.166 0.728 C3 DN8 4 DN8 C2 C2 C 0 1 Y N N -9.691 57.617 9.010 3.454 -2.276 1.015 C2 DN8 5 DN8 C5 C5 C 0 1 Y N N -10.215 57.741 11.767 2.489 0.046 -0.160 C5 DN8 6 DN8 C6 C6 C 0 1 Y N N -10.842 58.627 10.887 3.832 -0.074 0.137 C6 DN8 7 DN8 BR1 BR1 BR 0 0 N N N -12.024 59.913 11.579 5.017 1.344 -0.264 BR1 DN8 8 DN8 C1 C1 C 0 1 Y N N -10.596 58.578 9.522 4.314 -1.234 0.718 C1 DN8 9 DN8 N8 N8 N 0 1 N N N -7.727 55.022 11.664 -0.665 -1.891 0.115 N8 DN8 10 DN8 C9 C9 C 0 1 Y N N -6.745 54.377 12.445 -2.041 -1.733 -0.075 C9 DN8 11 DN8 C14 C14 C 0 1 Y N N -7.135 53.729 13.620 -2.820 -2.820 -0.454 C14 DN8 12 DN8 C13 C13 C 0 1 Y N N -6.189 53.069 14.415 -4.181 -2.668 -0.643 C13 DN8 13 DN8 C12 C12 C 0 1 Y N N -4.838 52.995 14.069 -4.775 -1.436 -0.457 C12 DN8 14 DN8 C11 C11 C 0 1 Y N N -4.438 53.612 12.880 -4.002 -0.339 -0.076 C11 DN8 15 DN8 C10 C10 C 0 1 Y N N -5.388 54.299 12.099 -2.630 -0.493 0.121 C10 DN8 16 DN8 C15 C15 C 0 1 Y N N -3.091 53.556 12.531 -4.636 0.983 0.124 C15 DN8 17 DN8 N19 N19 N 0 1 Y N N -2.522 53.971 11.409 -5.952 1.276 -0.021 N19 DN8 18 DN8 N18 N18 N 0 1 Y N N -1.177 53.736 11.408 -6.060 2.646 0.276 N18 DN8 19 DN8 N17 N17 N 0 1 Y N N -0.898 53.104 12.566 -4.874 3.061 0.561 N17 DN8 20 DN8 N16 N16 N 0 1 Y N N -2.110 53.017 13.249 -4.030 2.096 0.481 N16 DN8 21 DN8 H1 H1 H 0 1 N N N -8.339 56.034 9.507 1.438 -2.980 0.961 H1 DN8 22 DN8 H2 H2 H 0 1 N N N -9.501 57.558 7.949 3.835 -3.177 1.472 H2 DN8 23 DN8 H3 H3 H 0 1 N N N -10.423 57.785 12.826 2.115 0.948 -0.621 H3 DN8 24 DN8 H4 H4 H 0 1 N N N -11.091 59.268 8.855 5.366 -1.325 0.945 H4 DN8 25 DN8 H5 H5 H 0 1 N N N -7.752 54.852 10.679 -0.316 -2.729 0.458 H5 DN8 26 DN8 H6 H6 H 0 1 N N N -8.173 53.737 13.917 -2.361 -3.786 -0.602 H6 DN8 27 DN8 H7 H7 H 0 1 N N N -6.517 52.599 15.331 -4.781 -3.516 -0.938 H7 DN8 28 DN8 H8 H8 H 0 1 N N N -4.127 52.479 14.698 -5.838 -1.321 -0.606 H8 DN8 29 DN8 H9 H9 H 0 1 N N N -5.057 54.787 11.194 -2.027 0.352 0.420 H9 DN8 30 DN8 H10 H10 H 0 1 N N N -3.017 54.403 10.655 -6.666 0.670 -0.275 H10 DN8 31 # 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 DN8 C2 C1 DOUB Y N 1 DN8 C2 C3 SING Y N 2 DN8 C1 C6 SING Y N 3 DN8 C3 C4 DOUB Y N 4 DN8 C6 BR1 SING N N 5 DN8 C6 C5 DOUB Y N 6 DN8 C4 C5 SING Y N 7 DN8 C4 C7 SING N N 8 DN8 N18 N19 SING Y N 9 DN8 N18 N17 DOUB Y N 10 DN8 N19 C15 SING Y N 11 DN8 N8 C7 SING N N 12 DN8 N8 C9 SING N N 13 DN8 C10 C9 DOUB Y N 14 DN8 C10 C11 SING Y N 15 DN8 C7 O21 DOUB N N 16 DN8 C9 C14 SING Y N 17 DN8 C15 C11 SING N N 18 DN8 C15 N16 DOUB Y N 19 DN8 N17 N16 SING Y N 20 DN8 C11 C12 DOUB Y N 21 DN8 C14 C13 DOUB Y N 22 DN8 C12 C13 SING Y N 23 DN8 C3 H1 SING N N 24 DN8 C2 H2 SING N N 25 DN8 C5 H3 SING N N 26 DN8 C1 H4 SING N N 27 DN8 N8 H5 SING N N 28 DN8 C14 H6 SING N N 29 DN8 C13 H7 SING N N 30 DN8 C12 H8 SING N N 31 DN8 C10 H9 SING N N 32 DN8 N19 H10 SING N N 33 # 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 DN8 SMILES ACDLabs 12.01 "Brc1cccc(c1)C(=O)Nc2cccc(c2)c3nnnn3" DN8 InChI InChI 1.03 "InChI=1S/C14H10BrN5O/c15-11-5-1-4-10(7-11)14(21)16-12-6-2-3-9(8-12)13-17-19-20-18-13/h1-8H,(H,16,21)(H,17,18,19,20)" DN8 InChIKey InChI 1.03 HXGCQRJRUHDKKD-UHFFFAOYSA-N DN8 SMILES_CANONICAL CACTVS 3.370 "Brc1cccc(c1)C(=O)Nc2cccc(c2)c3[nH]nnn3" DN8 SMILES CACTVS 3.370 "Brc1cccc(c1)C(=O)Nc2cccc(c2)c3[nH]nnn3" DN8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)NC(=O)c2cccc(c2)Br)c3[nH]nnn3" DN8 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)NC(=O)c2cccc(c2)Br)c3[nH]nnn3" # 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 DN8 "SYSTEMATIC NAME" ACDLabs 12.01 "3-bromo-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide" DN8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-bromanyl-N-[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DN8 "Create component" 2012-01-20 RCSB #