data_AT6 # _chem_comp.id AT6 _chem_comp.name "N-[2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL]-4-CYANOBENZAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H16 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-12-16 _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 280.324 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AT6 _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 AT6 C2 C2 C 0 1 Y N N 126.287 113.422 93.612 5.402 1.117 -0.404 C2 AT6 1 AT6 C1 C1 C 0 1 Y N N 125.976 114.547 94.433 5.844 -0.139 -0.030 C1 AT6 2 AT6 C6 C6 C 0 1 Y N N 126.432 115.846 94.064 4.938 -1.039 0.522 C6 AT6 3 AT6 N5 N5 N 0 1 Y N N 127.163 115.990 92.916 3.668 -0.701 0.687 N5 AT6 4 AT6 C4 C4 C 0 1 Y N N 127.489 114.922 92.113 3.219 0.490 0.338 C4 AT6 5 AT6 C3 C3 C 0 1 Y N N 127.052 113.619 92.449 4.064 1.434 -0.210 C3 AT6 6 AT6 C10 C10 C 0 1 N N N 128.331 115.140 90.862 1.765 0.826 0.547 C10 AT6 7 AT6 C11 C11 C 0 1 N N N 127.965 114.291 89.606 0.894 -0.224 -0.145 C11 AT6 8 AT6 N12 N12 N 0 1 N N N 128.805 114.762 88.501 -0.520 0.103 0.058 N12 AT6 9 AT6 C24 C24 C 0 1 N N N 128.501 115.907 87.830 -1.477 -0.688 -0.466 C24 AT6 10 AT6 O25 O25 O 0 1 N N N 127.516 116.579 88.112 -1.167 -1.673 -1.107 O25 AT6 11 AT6 C26 C26 C 0 1 Y N N 129.369 116.433 86.720 -2.904 -0.358 -0.260 C26 AT6 12 AT6 C27 C27 C 0 1 Y N N 128.821 117.344 85.772 -3.260 0.770 0.481 C27 AT6 13 AT6 C28 C28 C 0 1 Y N N 129.634 117.855 84.743 -4.588 1.081 0.668 C28 AT6 14 AT6 C29 C29 C 0 1 Y N N 130.993 117.465 84.655 -5.580 0.261 0.125 C29 AT6 15 AT6 C30 C30 C 0 1 Y N N 131.557 116.555 85.596 -5.224 -0.871 -0.612 C30 AT6 16 AT6 C31 C31 C 0 1 Y N N 130.739 116.038 86.632 -3.895 -1.178 -0.803 C31 AT6 17 AT6 C32 C32 C 0 1 N N N 131.771 118.004 83.608 -6.962 0.581 0.323 C32 AT6 18 AT6 N33 N33 N 0 1 N N N 132.373 118.461 82.753 -8.058 0.834 0.480 N33 AT6 19 AT6 N7 N7 N 0 1 N N N 126.145 116.915 94.835 5.369 -2.304 0.903 N7 AT6 20 AT6 C9 C9 C 0 1 N N N 125.807 112.022 93.969 6.352 2.121 -1.005 C9 AT6 21 AT6 H1 H1 H 0 1 N N N 125.395 114.414 95.334 6.879 -0.418 -0.163 H1 AT6 22 AT6 H3 H3 H 0 1 N N N 127.304 112.781 91.816 3.687 2.405 -0.492 H3 AT6 23 AT6 H101 1H10 H 0 0 N N N 129.348 114.826 91.138 1.544 0.835 1.615 H101 AT6 24 AT6 H102 2H10 H 0 0 N N N 128.221 116.197 90.580 1.555 1.809 0.125 H102 AT6 25 AT6 H111 1H11 H 0 0 N N N 126.899 114.403 89.359 1.115 -0.233 -1.212 H111 AT6 26 AT6 H112 2H11 H 0 0 N N N 128.155 113.225 89.800 1.104 -1.206 0.278 H112 AT6 27 AT6 HN12 HN12 H 0 0 N N N 129.613 114.235 88.236 -0.767 0.889 0.570 HN12 AT6 28 AT6 H27 H27 H 0 1 N N N 127.785 117.642 85.843 -2.493 1.404 0.901 H27 AT6 29 AT6 H28 H28 H 0 1 N N N 129.222 118.544 84.021 -4.863 1.956 1.237 H28 AT6 30 AT6 H30 H30 H 0 1 N N N 132.594 116.263 85.521 -5.991 -1.505 -1.032 H30 AT6 31 AT6 H31 H31 H 0 1 N N N 131.151 115.347 87.353 -3.620 -2.053 -1.373 H31 AT6 32 AT6 HN71 1HN7 H 0 0 N N N 125.618 116.892 95.684 6.298 -2.557 0.784 HN71 AT6 33 AT6 HN72 2HN7 H 0 0 N N N 126.543 117.734 94.423 4.740 -2.935 1.287 HN72 AT6 34 AT6 H91 1H9 H 0 1 N N N 124.839 112.088 94.487 6.365 2.006 -2.089 H91 AT6 35 AT6 H92 2H9 H 0 1 N N N 126.544 111.539 94.627 6.025 3.129 -0.750 H92 AT6 36 AT6 H93 3H9 H 0 1 N N N 125.691 111.428 93.050 7.354 1.954 -0.610 H93 AT6 37 # 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 AT6 C2 C1 DOUB Y N 1 AT6 C2 C3 SING Y N 2 AT6 C2 C9 SING N N 3 AT6 C1 C6 SING Y N 4 AT6 C1 H1 SING N N 5 AT6 C6 N5 DOUB Y N 6 AT6 C6 N7 SING N N 7 AT6 N5 C4 SING Y N 8 AT6 C4 C3 DOUB Y N 9 AT6 C4 C10 SING N N 10 AT6 C3 H3 SING N N 11 AT6 C10 C11 SING N N 12 AT6 C10 H101 SING N N 13 AT6 C10 H102 SING N N 14 AT6 C11 N12 SING N N 15 AT6 C11 H111 SING N N 16 AT6 C11 H112 SING N N 17 AT6 N12 C24 SING N N 18 AT6 N12 HN12 SING N N 19 AT6 C24 O25 DOUB N N 20 AT6 C24 C26 SING N N 21 AT6 C26 C27 SING Y N 22 AT6 C26 C31 DOUB Y N 23 AT6 C27 C28 DOUB Y N 24 AT6 C27 H27 SING N N 25 AT6 C28 C29 SING Y N 26 AT6 C28 H28 SING N N 27 AT6 C29 C30 DOUB Y N 28 AT6 C29 C32 SING N N 29 AT6 C30 C31 SING Y N 30 AT6 C30 H30 SING N N 31 AT6 C31 H31 SING N N 32 AT6 C32 N33 TRIP N N 33 AT6 N7 HN71 SING N N 34 AT6 N7 HN72 SING N N 35 AT6 C9 H91 SING N N 36 AT6 C9 H92 SING N N 37 AT6 C9 H93 SING N N 38 # 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 AT6 SMILES ACDLabs 10.04 "N#Cc1ccc(cc1)C(=O)NCCc2nc(N)cc(c2)C" AT6 SMILES_CANONICAL CACTVS 3.341 "Cc1cc(N)nc(CCNC(=O)c2ccc(cc2)C#N)c1" AT6 SMILES CACTVS 3.341 "Cc1cc(N)nc(CCNC(=O)c2ccc(cc2)C#N)c1" AT6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc(nc(c1)N)CCNC(=O)c2ccc(cc2)C#N" AT6 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc(nc(c1)N)CCNC(=O)c2ccc(cc2)C#N" AT6 InChI InChI 1.03 "InChI=1S/C16H16N4O/c1-11-8-14(20-15(18)9-11)6-7-19-16(21)13-4-2-12(10-17)3-5-13/h2-5,8-9H,6-7H2,1H3,(H2,18,20)(H,19,21)" AT6 InChIKey InChI 1.03 QINCZVSBLITNRD-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 AT6 "SYSTEMATIC NAME" ACDLabs 10.04 "N-[2-(6-amino-4-methylpyridin-2-yl)ethyl]-4-cyanobenzamide" AT6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[2-(6-amino-4-methyl-pyridin-2-yl)ethyl]-4-cyano-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 AT6 "Create component" 2005-12-16 RCSB AT6 "Modify descriptor" 2011-06-04 RCSB #