data_3Y2 # _chem_comp.id 3Y2 _chem_comp.name "2-amino-4-chloro-N-(1-{[(2E)-2-iminoethyl]carbamoyl}cyclohexyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H21 Cl 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 2015-09-04 _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 336.817 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3Y2 _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 4X6J _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 3Y2 C1 C1 C 0 1 N N N 48.758 19.474 10.811 -2.400 3.852 1.150 C1 3Y2 1 3Y2 C2 C2 C 0 1 N N N 49.291 20.717 11.517 -3.062 2.819 0.275 C2 3Y2 2 3Y2 C4 C3 C 0 1 N N N 50.111 20.286 13.804 -2.844 0.440 -0.206 C4 3Y2 3 3Y2 C6 C4 C 0 1 N N N 51.226 20.025 14.778 -2.254 -0.916 0.082 C6 3Y2 4 3Y2 C7 C5 C 0 1 N N N 51.415 18.497 14.960 -2.981 -1.545 1.272 C7 3Y2 5 3Y2 C8 C6 C 0 1 N N N 52.653 18.078 15.796 -2.383 -2.923 1.565 C8 3Y2 6 3Y2 C9 C7 C 0 1 N N N 53.838 18.969 15.445 -2.545 -3.820 0.337 C9 3Y2 7 3Y2 C10 C8 C 0 1 N N N 53.541 20.483 15.464 -1.818 -3.191 -0.854 C10 3Y2 8 3Y2 C11 C9 C 0 1 N N N 52.547 20.657 14.354 -2.416 -1.814 -1.146 C11 3Y2 9 3Y2 C13 C10 C 0 1 N N N 50.507 21.912 16.164 -0.001 -0.179 -0.481 C13 3Y2 10 3Y2 N3 N1 N 0 1 N N N 50.376 20.558 12.484 -2.415 1.520 0.477 N3 3Y2 11 3Y2 N1 N2 N 0 1 N N N 48.032 19.691 9.779 -1.933 4.925 0.632 N1 3Y2 12 3Y2 O5 O1 O 0 1 N N N 48.952 20.248 14.177 -3.704 0.561 -1.053 O5 3Y2 13 3Y2 N12 N3 N 0 1 N N N 50.803 20.592 16.030 -0.831 -0.773 0.399 N12 3Y2 14 3Y2 O14 O2 O 0 1 N N N 50.613 22.760 15.236 -0.448 0.320 -1.496 O14 3Y2 15 3Y2 C15 C11 C 0 1 Y N N 49.790 22.280 17.400 1.447 -0.135 -0.214 C15 3Y2 16 3Y2 C16 C12 C 0 1 Y N N 48.887 23.331 17.478 2.327 0.387 -1.175 C16 3Y2 17 3Y2 C17 C13 C 0 1 Y N N 48.128 23.550 18.623 3.690 0.423 -0.911 C17 3Y2 18 3Y2 C18 C14 C 0 1 Y N N 48.263 22.685 19.676 4.175 -0.053 0.291 C18 3Y2 19 3Y2 C19 C15 C 0 1 Y N N 49.151 21.644 19.622 3.307 -0.569 1.243 C19 3Y2 20 3Y2 C20 C16 C 0 1 Y N N 49.879 21.427 18.464 1.953 -0.608 1.001 C20 3Y2 21 3Y2 N21 N4 N 0 1 N N N 48.687 24.294 16.427 1.837 0.864 -2.384 N21 3Y2 22 3Y2 CL2 CL1 CL 0 0 N N N 47.301 22.874 21.171 5.880 -0.005 0.613 CL2 3Y2 23 3Y2 H1 H1 H 0 1 N N N 48.979 18.476 11.159 -2.323 3.688 2.215 H1 3Y2 24 3Y2 H2 H2 H 0 1 N N N 49.649 21.405 10.737 -4.117 2.744 0.537 H2 3Y2 25 3Y2 H3 H3 H 0 1 N N N 48.445 21.176 12.050 -2.967 3.114 -0.770 H3 3Y2 26 3Y2 H4 H4 H 0 1 N N N 50.518 18.100 15.458 -2.866 -0.906 2.148 H4 3Y2 27 3Y2 H5 H5 H 0 1 N N N 51.510 18.045 13.962 -4.040 -1.652 1.037 H5 3Y2 28 3Y2 H6 H6 H 0 1 N N N 52.423 18.181 16.867 -1.324 -2.816 1.801 H6 3Y2 29 3Y2 H7 H7 H 0 1 N N N 52.906 17.030 15.575 -2.901 -3.371 2.413 H7 3Y2 30 3Y2 H8 H8 H 0 1 N N N 54.180 18.701 14.434 -2.118 -4.802 0.545 H8 3Y2 31 3Y2 H9 H9 H 0 1 N N N 54.642 18.769 16.169 -3.603 -3.927 0.101 H9 3Y2 32 3Y2 H10 H10 H 0 1 N N N 54.454 21.065 15.270 -0.759 -3.085 -0.618 H10 3Y2 33 3Y2 H11 H11 H 0 1 N N N 53.110 20.787 16.429 -1.933 -3.831 -1.729 H11 3Y2 34 3Y2 H12 H12 H 0 1 N N N 52.918 20.163 13.444 -3.475 -1.920 -1.382 H12 3Y2 35 3Y2 H13 H13 H 0 1 N N N 52.398 21.729 14.155 -1.898 -1.366 -1.994 H13 3Y2 36 3Y2 H14 H14 H 0 1 N N N 51.324 20.649 12.180 -1.678 1.438 1.102 H14 3Y2 37 3Y2 H15 H15 H 0 1 N N N 47.713 18.841 9.360 -1.507 5.589 1.196 H15 3Y2 38 3Y2 H16 H16 H 0 1 N N N 50.724 19.995 16.829 -0.486 -1.106 1.242 H16 3Y2 39 3Y2 H17 H17 H 0 1 N N N 47.446 24.385 18.680 4.372 0.823 -1.648 H17 3Y2 40 3Y2 H18 H18 H 0 1 N N N 49.283 20.997 20.476 3.697 -0.939 2.180 H18 3Y2 41 3Y2 H19 H19 H 0 1 N N N 50.529 20.567 18.401 1.281 -1.007 1.747 H19 3Y2 42 3Y2 H20 H20 H 0 1 N N N 47.990 24.954 16.707 0.880 0.924 -2.529 H20 3Y2 43 3Y2 H21 H21 H 0 1 N N N 49.546 24.773 16.246 2.452 1.137 -3.082 H21 3Y2 44 # 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 3Y2 N1 C1 DOUB N N 1 3Y2 C1 C2 SING N N 2 3Y2 C2 N3 SING N N 3 3Y2 N3 C4 SING N N 4 3Y2 C4 O5 DOUB N N 5 3Y2 C4 C6 SING N N 6 3Y2 C11 C6 SING N N 7 3Y2 C11 C10 SING N N 8 3Y2 C6 C7 SING N N 9 3Y2 C6 N12 SING N N 10 3Y2 C7 C8 SING N N 11 3Y2 O14 C13 DOUB N N 12 3Y2 C9 C10 SING N N 13 3Y2 C9 C8 SING N N 14 3Y2 N12 C13 SING N N 15 3Y2 C13 C15 SING N N 16 3Y2 N21 C16 SING N N 17 3Y2 C15 C16 DOUB Y N 18 3Y2 C15 C20 SING Y N 19 3Y2 C16 C17 SING Y N 20 3Y2 C20 C19 DOUB Y N 21 3Y2 C17 C18 DOUB Y N 22 3Y2 C19 C18 SING Y N 23 3Y2 C18 CL2 SING N N 24 3Y2 C1 H1 SING N N 25 3Y2 C2 H2 SING N N 26 3Y2 C2 H3 SING N N 27 3Y2 C7 H4 SING N N 28 3Y2 C7 H5 SING N N 29 3Y2 C8 H6 SING N N 30 3Y2 C8 H7 SING N N 31 3Y2 C9 H8 SING N N 32 3Y2 C9 H9 SING N N 33 3Y2 C10 H10 SING N N 34 3Y2 C10 H11 SING N N 35 3Y2 C11 H12 SING N N 36 3Y2 C11 H13 SING N N 37 3Y2 N3 H14 SING N N 38 3Y2 N1 H15 SING N N 39 3Y2 N12 H16 SING N N 40 3Y2 C17 H17 SING N N 41 3Y2 C19 H18 SING N N 42 3Y2 C20 H19 SING N N 43 3Y2 N21 H20 SING N N 44 3Y2 N21 H21 SING N N 45 # 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 3Y2 SMILES ACDLabs 12.01 "O=C(NC1(C(=O)NCC=[N@H])CCCCC1)c2ccc(Cl)cc2N" 3Y2 InChI InChI 1.03 "InChI=1S/C16H21ClN4O2/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/h4-5,8,10,18H,1-3,6-7,9,19H2,(H,20,23)(H,21,22)/b18-8+" 3Y2 InChIKey InChI 1.03 PCXBCOKRJKMVFF-QGMBQPNBSA-N 3Y2 SMILES_CANONICAL CACTVS 3.385 "Nc1cc(Cl)ccc1C(=O)NC2(CCCCC2)C(=O)NCC=N" 3Y2 SMILES CACTVS 3.385 "Nc1cc(Cl)ccc1C(=O)NC2(CCCCC2)C(=O)NCC=N" 3Y2 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "[H]/N=C/CNC(=O)C1(CCCCC1)NC(=O)c2ccc(cc2N)Cl" 3Y2 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1Cl)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 3Y2 "SYSTEMATIC NAME" ACDLabs 12.01 "2-amino-4-chloro-N-(1-{[(2E)-2-iminoethyl]carbamoyl}cyclohexyl)benzamide" 3Y2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-azanyl-N-[1-(2-azanylideneethylcarbamoyl)cyclohexyl]-4-chloranyl-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 3Y2 "Create component" 2014-12-09 EBI 3Y2 "Initial release" 2015-09-09 RCSB #