data_3NC # _chem_comp.id 3NC _chem_comp.name "cis-4-amino-N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)cyclohexanecarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H18 Cl N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-06-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 319.786 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3NC _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 3NCZ _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 3NC C1 C1 C 0 1 N N N -14.717 -4.032 42.361 -3.174 0.000 -1.383 C1 3NC 1 3NC C2 C2 C 0 1 N N N -15.324 -5.259 41.708 -3.821 1.122 -0.569 C2 3NC 2 3NC C3 C3 C 0 1 N N N -15.755 -6.217 42.811 -3.869 0.720 0.906 C3 3NC 3 3NC C4 C4 C 0 1 N N N -16.889 -5.584 43.607 -4.691 -0.561 1.059 C4 3NC 4 3NC C5 C5 C 0 1 N N N -16.318 -4.367 44.302 -4.043 -1.683 0.245 C5 3NC 5 3NC C6 C6 C 0 1 N N N -15.774 -3.394 43.262 -3.996 -1.281 -1.230 C6 3NC 6 3NC C7 C7 C 0 1 Y N N -12.652 1.220 39.081 3.102 0.043 0.150 C7 3NC 7 3NC C8 C8 C 0 1 Y N N -13.936 0.633 39.058 2.296 -1.021 -0.320 C8 3NC 8 3NC C9 C9 C 0 1 N N N -14.943 1.175 38.139 2.892 -2.356 -0.415 C9 3NC 9 3NC C10 C10 C 0 1 N N N -14.633 2.209 37.345 4.173 -2.533 -0.057 C10 3NC 10 3NC N11 N11 N 0 1 N N N -13.405 2.799 37.361 4.954 -1.508 0.397 N11 3NC 11 3NC C12 C12 C 0 1 N N N -12.423 2.357 38.174 4.489 -0.249 0.523 C12 3NC 12 3NC C13 C13 C 0 1 Y N N -11.676 0.721 39.948 2.565 1.327 0.254 C13 3NC 13 3NC C14 C14 C 0 1 Y N N -11.972 -0.333 40.773 1.265 1.549 -0.100 C14 3NC 14 3NC C15 C15 C 0 1 Y N N -13.235 -0.941 40.743 0.462 0.504 -0.565 C15 3NC 15 3NC C16 C16 C 0 1 Y N N -14.214 -0.439 39.903 0.971 -0.778 -0.677 C16 3NC 16 3NC O17 O17 O 0 1 N N N -11.341 2.909 38.143 5.217 0.638 0.931 O17 3NC 17 3NC CL18 CL18 CL 0 0 N N N -10.774 -0.975 41.867 0.601 3.148 0.031 CL18 3NC 18 3NC N19 N19 N 0 1 N N N -13.567 -1.996 41.615 -0.864 0.756 -0.920 N19 3NC 19 3NC C20 C20 C 0 1 N N N -14.384 -3.015 41.306 -1.773 -0.239 -0.883 C20 3NC 20 3NC O21 O21 O 0 1 N N N -14.840 -3.123 40.195 -1.462 -1.327 -0.446 O21 3NC 21 3NC N22 N22 N 0 1 N N N -17.940 -5.161 42.685 -4.736 -0.948 2.476 N22 3NC 22 3NC H1 H1 H 0 1 N N N -13.818 -4.327 42.922 -3.140 0.287 -2.434 H1 3NC 23 3NC H2 H2 H 0 1 N N N -16.195 -4.969 41.101 -3.236 2.035 -0.678 H2 3NC 24 3NC H2A H2A H 0 1 N N N -14.581 -5.745 41.059 -4.835 1.295 -0.931 H2A 3NC 25 3NC H3 H3 H 0 1 N N N -16.100 -7.162 42.365 -2.855 0.547 1.268 H3 3NC 26 3NC H3A H3A H 0 1 N N N -14.904 -6.418 43.478 -4.330 1.519 1.486 H3A 3NC 27 3NC H4 H4 H 0 1 N N N -17.310 -6.294 44.334 -5.704 -0.388 0.697 H4 3NC 28 3NC H5 H5 H 0 1 N N N -17.109 -3.874 44.886 -3.030 -1.856 0.607 H5 3NC 29 3NC H5A H5A H 0 1 N N N -15.504 -4.677 44.974 -4.629 -2.596 0.354 H5A 3NC 30 3NC H6 H6 H 0 1 N N N -15.317 -2.542 43.787 -5.009 -1.108 -1.592 H6 3NC 31 3NC H6A H6A H 0 1 N N N -16.609 -3.054 42.632 -3.534 -2.080 -1.810 H6A 3NC 32 3NC H9 H9 H 0 1 N N N -15.932 0.742 38.102 2.305 -3.190 -0.769 H9 3NC 33 3NC H10 H10 H 0 1 N N N -15.384 2.588 36.668 4.603 -3.521 -0.131 H10 3NC 34 3NC HN11 HN11 H 0 0 N N N -13.228 3.576 36.757 5.874 -1.694 0.642 HN11 3NC 35 3NC H13 H13 H 0 1 N N N -10.691 1.164 39.968 3.176 2.143 0.612 H13 3NC 36 3NC H16 H16 H 0 1 N N N -15.199 -0.881 39.903 0.347 -1.583 -1.037 H16 3NC 37 3NC HN19 HN19 H 0 0 N N N -13.165 -1.985 42.531 -1.133 1.648 -1.193 HN19 3NC 38 3NC HN22 HN22 H 0 0 N N N -18.689 -4.744 43.201 -5.274 -1.792 2.603 HN22 3NC 39 3NC HN2A HN2A H 0 0 N N N -17.568 -4.494 42.039 -3.806 -1.051 2.852 HN2A 3NC 40 # 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 3NC C20 C1 SING N N 1 3NC C2 C1 SING N N 2 3NC C1 C6 SING N N 3 3NC C1 H1 SING N N 4 3NC C2 C3 SING N N 5 3NC C2 H2 SING N N 6 3NC C2 H2A SING N N 7 3NC C3 C4 SING N N 8 3NC C3 H3 SING N N 9 3NC C3 H3A SING N N 10 3NC N22 C4 SING N N 11 3NC C4 C5 SING N N 12 3NC C4 H4 SING N N 13 3NC C6 C5 SING N N 14 3NC C5 H5 SING N N 15 3NC C5 H5A SING N N 16 3NC C6 H6 SING N N 17 3NC C6 H6A SING N N 18 3NC C12 C7 SING N N 19 3NC C8 C7 DOUB Y N 20 3NC C7 C13 SING Y N 21 3NC C9 C8 SING N N 22 3NC C8 C16 SING Y N 23 3NC C10 C9 DOUB N N 24 3NC C9 H9 SING N N 25 3NC C10 N11 SING N N 26 3NC C10 H10 SING N N 27 3NC N11 C12 SING N N 28 3NC N11 HN11 SING N N 29 3NC O17 C12 DOUB N N 30 3NC C13 C14 DOUB Y N 31 3NC C13 H13 SING N N 32 3NC C15 C14 SING Y N 33 3NC C14 CL18 SING N N 34 3NC C16 C15 DOUB Y N 35 3NC C15 N19 SING N N 36 3NC C16 H16 SING N N 37 3NC C20 N19 SING N N 38 3NC N19 HN19 SING N N 39 3NC O21 C20 DOUB N N 40 3NC N22 HN22 SING N N 41 3NC N22 HN2A SING N N 42 # 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 3NC SMILES ACDLabs 12.01 "O=C(Nc2c(Cl)cc1c(C=CNC1=O)c2)C3CCC(N)CC3" 3NC SMILES_CANONICAL CACTVS 3.370 "N[C@H]1CC[C@H](CC1)C(=O)Nc2cc3C=CNC(=O)c3cc2Cl" 3NC SMILES CACTVS 3.370 "N[CH]1CC[CH](CC1)C(=O)Nc2cc3C=CNC(=O)c3cc2Cl" 3NC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1c2c(cc(c1NC(=O)C3CCC(CC3)N)Cl)C(=O)NC=C2" 3NC SMILES "OpenEye OEToolkits" 1.7.0 "c1c2c(cc(c1NC(=O)C3CCC(CC3)N)Cl)C(=O)NC=C2" 3NC InChI InChI 1.03 "InChI=1S/C16H18ClN3O2/c17-13-8-12-10(5-6-19-16(12)22)7-14(13)20-15(21)9-1-3-11(18)4-2-9/h5-9,11H,1-4,18H2,(H,19,22)(H,20,21)/t9-,11+" 3NC InChIKey InChI 1.03 WHXKGHDWNQPZNP-JGZJWPJOSA-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 3NC "SYSTEMATIC NAME" ACDLabs 12.01 "cis-4-amino-N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)cyclohexanecarboxamide" 3NC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-azanyl-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)cyclohexane-1-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3NC "Create component" 2010-06-08 RCSB 3NC "Modify aromatic_flag" 2011-06-04 RCSB 3NC "Modify descriptor" 2011-06-04 RCSB #