data_3Y1 # _chem_comp.id 3Y1 _chem_comp.name "2-amino-4-bromo-N-{1-[(cyanomethyl)carbamoyl]cyclohexyl}benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H19 Br N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-12-09 _chem_comp.pdbx_modified_date 2015-09-25 _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 379.252 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3Y1 _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 4X6I _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 3Y1 C1 C1 C 0 1 N N N 40.751 19.376 37.425 -2.952 3.980 0.834 C1 3Y1 1 3Y1 C2 C2 C 0 1 N N N 40.432 19.217 36.000 -3.609 2.948 0.014 C2 3Y1 2 3Y1 C4 C3 C 0 1 N N N 42.597 19.255 34.843 -3.589 0.522 -0.205 C4 3Y1 3 3Y1 C6 C4 C 0 1 N N N 43.517 19.854 33.780 -3.011 -0.829 0.129 C6 3Y1 4 3Y1 C8 C5 C 0 1 N N N 44.088 21.736 32.221 -2.641 -3.154 -0.709 C8 3Y1 5 3Y1 C9 C6 C 0 1 N N N 43.979 20.828 31.001 -3.336 -3.713 0.534 C9 3Y1 6 3Y1 C10 C7 C 0 1 N N N 44.295 19.398 31.382 -3.118 -2.760 1.712 C10 3Y1 7 3Y1 C11 C8 C 0 1 N N N 43.381 18.948 32.558 -3.705 -1.388 1.373 C11 3Y1 8 3Y1 C13 C9 C 0 1 N N N 45.334 20.434 35.412 -0.767 -0.160 -0.547 C13 3Y1 9 3Y1 C15 C10 C 0 1 Y N N 46.645 19.875 35.934 0.691 -0.128 -0.331 C15 3Y1 10 3Y1 C16 C11 C 0 1 Y N N 46.882 19.781 37.314 1.545 0.324 -1.349 C16 3Y1 11 3Y1 C20 C12 C 0 1 Y N N 47.542 19.272 35.040 1.230 -0.542 0.890 C20 3Y1 12 3Y1 N1 N1 N 0 1 N N N 41.013 19.457 38.550 -2.446 4.776 1.467 N1 3Y1 13 3Y1 N3 N2 N 0 1 N N N 41.404 19.807 35.082 -3.123 1.625 0.414 N3 3Y1 14 3Y1 O5 O1 O 0 1 N N N 42.959 18.245 35.433 -4.473 0.616 -1.029 O5 3Y1 15 3Y1 C7 C13 C 0 1 N N N 43.152 21.279 33.352 -3.228 -1.782 -1.048 C7 3Y1 16 3Y1 N12 N3 N 0 1 N N N 44.911 19.889 34.225 -1.575 -0.695 0.390 N12 3Y1 17 3Y1 O14 O2 O 0 1 N N N 44.546 21.037 36.141 -1.241 0.296 -1.569 O14 3Y1 18 3Y1 C17 C14 C 0 1 Y N N 47.999 19.125 37.765 2.917 0.349 -1.134 C17 3Y1 19 3Y1 C18 C15 C 0 1 Y N N 48.895 18.562 36.861 3.435 -0.069 0.075 C18 3Y1 20 3Y1 C19 C16 C 0 1 Y N N 48.680 18.623 35.503 2.593 -0.510 1.085 C19 3Y1 21 3Y1 N21 N4 N 0 1 N N N 46.002 20.352 38.325 1.021 0.743 -2.565 N21 3Y1 22 3Y1 BR2 BR1 BR 0 0 N N N 50.379 17.645 37.598 5.304 -0.032 0.360 BR2 3Y1 23 3Y1 H1 H1 H 0 1 N N N 39.456 19.689 35.814 -4.688 2.999 0.161 H1 3Y1 24 3Y1 H2 H2 H 0 1 N N N 40.366 18.141 35.783 -3.377 3.118 -1.037 H2 3Y1 25 3Y1 H3 H3 H 0 1 N N N 45.125 21.719 32.587 -1.573 -3.054 -0.515 H3 3Y1 26 3Y1 H4 H4 H 0 1 N N N 43.819 22.762 31.928 -2.796 -3.832 -1.548 H4 3Y1 27 3Y1 H5 H5 H 0 1 N N N 44.691 21.165 30.233 -4.404 -3.812 0.340 H5 3Y1 28 3Y1 H6 H6 H 0 1 N N N 42.956 20.879 30.600 -2.917 -4.690 0.776 H6 3Y1 29 3Y1 H7 H7 H 0 1 N N N 44.123 18.743 30.515 -3.612 -3.158 2.597 H7 3Y1 30 3Y1 H8 H8 H 0 1 N N N 45.348 19.327 31.691 -2.050 -2.660 1.906 H8 3Y1 31 3Y1 H9 H9 H 0 1 N N N 42.335 18.966 32.219 -3.550 -0.710 2.211 H9 3Y1 32 3Y1 H10 H10 H 0 1 N N N 43.655 17.922 32.846 -4.773 -1.488 1.179 H10 3Y1 33 3Y1 H11 H11 H 0 1 N N N 47.346 19.313 33.979 0.579 -0.886 1.679 H11 3Y1 34 3Y1 H12 H12 H 0 1 N N N 41.167 20.658 34.614 -2.467 1.543 1.123 H12 3Y1 35 3Y1 H13 H13 H 0 1 N N N 43.258 21.957 34.211 -4.296 -1.882 -1.242 H13 3Y1 36 3Y1 H14 H14 H 0 1 N N N 42.111 21.299 32.996 -2.734 -1.384 -1.934 H14 3Y1 37 3Y1 H15 H15 H 0 1 N N N 45.602 19.489 33.623 -1.206 -0.992 1.237 H15 3Y1 38 3Y1 H16 H16 H 0 1 N N N 48.184 19.045 38.826 3.579 0.696 -1.914 H16 3Y1 39 3Y1 H17 H17 H 0 1 N N N 49.380 18.176 34.813 3.008 -0.830 2.029 H17 3Y1 40 3Y1 H18 H18 H 0 1 N N N 46.371 20.161 39.235 0.060 0.808 -2.683 H18 3Y1 41 3Y1 H19 H19 H 0 1 N N N 45.939 21.341 38.192 1.616 0.970 -3.297 H19 3Y1 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 3Y1 C9 C10 SING N N 1 3Y1 C9 C8 SING N N 2 3Y1 C10 C11 SING N N 3 3Y1 C8 C7 SING N N 4 3Y1 C11 C6 SING N N 5 3Y1 C7 C6 SING N N 6 3Y1 C6 N12 SING N N 7 3Y1 C6 C4 SING N N 8 3Y1 N12 C13 SING N N 9 3Y1 C4 N3 SING N N 10 3Y1 C4 O5 DOUB N N 11 3Y1 C20 C19 DOUB Y N 12 3Y1 C20 C15 SING Y N 13 3Y1 N3 C2 SING N N 14 3Y1 C13 C15 SING N N 15 3Y1 C13 O14 DOUB N N 16 3Y1 C19 C18 SING Y N 17 3Y1 C15 C16 DOUB Y N 18 3Y1 C2 C1 SING N N 19 3Y1 C18 BR2 SING N N 20 3Y1 C18 C17 DOUB Y N 21 3Y1 C16 C17 SING Y N 22 3Y1 C16 N21 SING N N 23 3Y1 C1 N1 TRIP N N 24 3Y1 C2 H1 SING N N 25 3Y1 C2 H2 SING N N 26 3Y1 C8 H3 SING N N 27 3Y1 C8 H4 SING N N 28 3Y1 C9 H5 SING N N 29 3Y1 C9 H6 SING N N 30 3Y1 C10 H7 SING N N 31 3Y1 C10 H8 SING N N 32 3Y1 C11 H9 SING N N 33 3Y1 C11 H10 SING N N 34 3Y1 C20 H11 SING N N 35 3Y1 N3 H12 SING N N 36 3Y1 C7 H13 SING N N 37 3Y1 C7 H14 SING N N 38 3Y1 N12 H15 SING N N 39 3Y1 C17 H16 SING N N 40 3Y1 C19 H17 SING N N 41 3Y1 N21 H18 SING N N 42 3Y1 N21 H19 SING N N 43 # 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 3Y1 SMILES ACDLabs 12.01 "O=C(NC1(C(=O)NCC#N)CCCCC1)c2ccc(Br)cc2N" 3Y1 InChI InChI 1.03 "InChI=1S/C16H19BrN4O2/c17-11-4-5-12(13(19)10-11)14(22)21-16(6-2-1-3-7-16)15(23)20-9-8-18/h4-5,10H,1-3,6-7,9,19H2,(H,20,23)(H,21,22)" 3Y1 InChIKey InChI 1.03 KVQZUZVIKTWMTQ-UHFFFAOYSA-N 3Y1 SMILES_CANONICAL CACTVS 3.385 "Nc1cc(Br)ccc1C(=O)NC2(CCCCC2)C(=O)NCC#N" 3Y1 SMILES CACTVS 3.385 "Nc1cc(Br)ccc1C(=O)NC2(CCCCC2)C(=O)NCC#N" 3Y1 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1Br)N)C(=O)NC2(CCCCC2)C(=O)NCC#N" 3Y1 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1Br)N)C(=O)NC2(CCCCC2)C(=O)NCC#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 3Y1 "SYSTEMATIC NAME" ACDLabs 12.01 "2-amino-4-bromo-N-{1-[(cyanomethyl)carbamoyl]cyclohexyl}benzamide" 3Y1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-azanyl-4-bromanyl-N-[1-(cyanomethylcarbamoyl)cyclohexyl]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 3Y1 "Create component" 2014-12-09 EBI 3Y1 "Initial release" 2015-09-30 RCSB #