data_6TB # _chem_comp.id 6TB _chem_comp.name "4-[[(7~{R})-8-cyclopentyl-7-ethyl-5-methyl-6-oxidanylidene-7~{H}-pteridin-2-yl]-methyl-amino]-3-methoxy-~{N}-(1-methylpiperidin-4-yl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H41 N7 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(R)-4-((8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl)(methyl)amino)-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-20 _chem_comp.pdbx_modified_date 2021-03-13 _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 535.681 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6TB _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 5KJ0 _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 6TB C10 C1 C 0 1 Y N N 6.478 -8.640 1.572 -1.251 -2.016 0.081 C10 6TB 1 6TB C13 C2 C 0 1 Y N N 6.788 -7.579 0.691 -0.660 -1.002 0.839 C13 6TB 2 6TB C15 C3 C 0 1 N N N 7.530 -8.188 -1.514 1.021 -1.756 2.493 C15 6TB 3 6TB C20 C4 C 0 1 N N N 12.111 -7.008 -3.081 5.609 0.862 1.234 C20 6TB 4 6TB C21 C5 C 0 1 N N N 10.994 -6.497 -4.029 4.777 0.921 2.532 C21 6TB 5 6TB C22 C6 C 0 1 N N N 10.576 -7.705 -4.891 4.499 2.431 2.736 C22 6TB 6 6TB C24 C7 C 0 1 N N N 11.914 -8.536 -3.016 5.283 2.141 0.444 C24 6TB 7 6TB C26 C8 C 0 1 N N N 14.452 -6.969 -0.863 7.599 -0.355 -0.168 C26 6TB 8 6TB C28 C9 C 0 1 N N N 13.479 -4.774 -0.350 5.890 0.467 -1.763 C28 6TB 9 6TB C01 C10 C 0 1 N N N -0.974 -9.259 7.890 -10.975 1.605 -0.027 C01 6TB 10 6TB N02 N1 N 0 1 N N N 0.238 -9.209 7.018 -9.540 1.403 0.213 N02 6TB 11 6TB C03 C11 C 0 1 N N N 1.326 -8.385 7.643 -8.734 2.119 -0.784 C03 6TB 12 6TB C04 C12 C 0 1 N N N 2.610 -8.316 6.777 -7.252 2.007 -0.420 C04 6TB 13 6TB C05 C13 C 0 1 N N N 2.248 -7.896 5.328 -6.852 0.529 -0.379 C05 6TB 14 6TB N06 N2 N 0 1 N N N 3.399 -7.964 4.488 -5.449 0.412 0.025 N06 6TB 15 6TB C07 C14 C 0 1 N N N 3.507 -7.193 3.371 -4.732 -0.670 -0.335 C07 6TB 16 6TB C08 C15 C 0 1 Y N N 4.616 -7.332 2.488 -3.318 -0.787 0.072 C08 6TB 17 6TB C09 C16 C 0 1 Y N N 5.392 -8.507 2.455 -2.573 -1.910 -0.301 C09 6TB 18 6TB O11 O1 O 0 1 N N N 7.264 -9.772 1.499 -0.521 -3.104 -0.285 O11 6TB 19 6TB C12 C17 C 0 1 N N N 7.039 -10.895 2.403 -1.188 -4.098 -1.065 C12 6TB 20 6TB N14 N3 N 0 1 N N N 7.840 -7.698 -0.200 0.675 -1.110 1.224 N14 6TB 21 6TB C16 C18 C 0 1 Y N N 8.999 -6.962 -0.060 1.676 -0.605 0.407 C16 6TB 22 6TB N17 N4 N 0 1 Y N N 9.980 -6.940 -1.011 2.938 -0.718 0.793 N17 6TB 23 6TB C18 C19 C 0 1 Y N N 11.153 -6.238 -0.898 3.920 -0.245 0.032 C18 6TB 24 6TB N19 N5 N 0 1 N N N 12.168 -6.235 -1.848 5.234 -0.323 0.450 N19 6TB 25 6TB C23 C20 C 0 1 N N N 11.453 -8.897 -4.429 4.265 2.934 1.290 C23 6TB 26 6TB C25 C21 C 0 1 N N R 13.505 -5.841 -1.388 6.162 -0.530 -0.665 C25 6TB 27 6TB C27 C22 C 0 1 N N N 13.950 -7.634 0.431 7.895 -1.400 0.910 C27 6TB 28 6TB N29 N6 N 0 1 N N N 12.396 -4.625 0.448 4.616 0.832 -2.026 N29 6TB 29 6TB C30 C23 C 0 1 N N N 12.351 -3.566 1.456 4.306 1.702 -3.162 C30 6TB 30 6TB O31 O2 O 0 1 N N N 14.481 -4.032 -0.223 6.806 0.940 -2.401 O31 6TB 31 6TB C32 C24 C 0 1 Y N N 11.304 -5.447 0.253 3.597 0.359 -1.187 C32 6TB 32 6TB C33 C25 C 0 1 Y N N 10.279 -5.471 1.211 2.266 0.464 -1.550 C33 6TB 33 6TB N34 N7 N 0 1 Y N N 9.186 -6.220 1.045 1.340 -0.025 -0.735 N34 6TB 34 6TB C35 C26 C 0 1 Y N N 6.010 -6.413 0.714 -1.402 0.114 1.209 C35 6TB 35 6TB C36 C27 C 0 1 Y N N 4.942 -6.293 1.602 -2.722 0.224 0.830 C36 6TB 36 6TB O37 O3 O 0 1 N N N 2.522 -6.455 3.044 -5.249 -1.550 -0.995 O37 6TB 37 6TB C38 C28 C 0 1 N N N 1.155 -8.821 4.725 -7.739 -0.204 0.632 C38 6TB 38 6TB C39 C29 C 0 1 N N N -0.108 -8.817 5.613 -9.207 -0.027 0.237 C39 6TB 39 6TB H151 H1 H 0 0 N N N 6.587 -8.753 -1.482 1.042 -1.010 3.287 H151 6TB 40 6TB H153 H2 H 0 0 N N N 7.425 -7.340 -2.206 0.277 -2.517 2.728 H153 6TB 41 6TB H152 H3 H 0 0 N N N 8.340 -8.846 -1.860 2.003 -2.222 2.407 H152 6TB 42 6TB H201 H4 H 0 0 N N N 13.060 -6.843 -3.612 6.672 0.831 1.472 H201 6TB 43 6TB H211 H5 H 0 0 N N N 11.377 -5.687 -4.667 3.842 0.374 2.411 H211 6TB 44 6TB H212 H6 H 0 0 N N N 10.137 -6.130 -3.445 5.348 0.520 3.370 H212 6TB 45 6TB H222 H7 H 0 0 N N N 10.753 -7.492 -5.956 3.608 2.581 3.346 H222 6TB 46 6TB H221 H8 H 0 0 N N N 9.511 -7.933 -4.735 5.361 2.926 3.182 H221 6TB 47 6TB H242 H9 H 0 0 N N N 11.148 -8.802 -2.273 6.188 2.732 0.300 H242 6TB 48 6TB H241 H10 H 0 0 N N N 12.858 -9.044 -2.769 4.848 1.884 -0.521 H241 6TB 49 6TB H262 H11 H 0 0 N N N 14.539 -7.742 -1.641 8.290 -0.486 -1.000 H262 6TB 50 6TB H261 H12 H 0 0 N N N 15.442 -6.531 -0.669 7.720 0.644 0.251 H261 6TB 51 6TB H011 H13 H 0 0 N N N -0.681 -9.549 8.910 -11.234 1.234 -1.019 H011 6TB 52 6TB H013 H14 H 0 0 N N N -1.450 -8.267 7.914 -11.549 1.064 0.725 H013 6TB 53 6TB H012 H15 H 0 0 N N N -1.684 -9.997 7.489 -11.208 2.669 0.034 H012 6TB 54 6TB H032 H17 H 0 0 N N N 1.584 -8.826 8.617 -8.900 1.681 -1.768 H032 6TB 55 6TB H031 H18 H 0 0 N N N 0.949 -7.362 7.792 -9.025 3.170 -0.800 H031 6TB 56 6TB H041 H19 H 0 0 N N N 3.092 -9.304 6.760 -6.653 2.525 -1.168 H041 6TB 57 6TB H042 H20 H 0 0 N N N 3.302 -7.578 7.209 -7.082 2.457 0.558 H042 6TB 58 6TB H051 H21 H 0 0 N N N 1.858 -6.868 5.352 -6.985 0.088 -1.367 H051 6TB 59 6TB H061 H22 H 0 0 N N N 4.142 -8.591 4.724 -5.036 1.115 0.552 H061 6TB 60 6TB H091 H23 H 0 0 N N N 5.148 -9.322 3.121 -3.031 -2.693 -0.888 H091 6TB 61 6TB H122 H24 H 0 0 N N N 7.764 -11.693 2.185 -2.037 -4.490 -0.506 H122 6TB 62 6TB H123 H25 H 0 0 N N N 7.165 -10.559 3.443 -1.540 -3.655 -1.997 H123 6TB 63 6TB H121 H26 H 0 0 N N N 6.018 -11.280 2.263 -0.495 -4.910 -1.288 H121 6TB 64 6TB H232 H27 H 0 0 N N N 10.864 -9.826 -4.417 3.247 2.712 0.968 H232 6TB 65 6TB H231 H28 H 0 0 N N N 12.318 -9.020 -5.097 4.462 4.004 1.221 H231 6TB 66 6TB H251 H29 H 0 0 N N N 14.019 -5.409 -2.259 6.038 -1.540 -1.055 H251 6TB 67 6TB H273 H30 H 0 0 N N N 14.660 -8.414 0.742 8.936 -1.314 1.222 H273 6TB 68 6TB H271 H31 H 0 0 N N N 13.867 -6.876 1.224 7.244 -1.232 1.768 H271 6TB 69 6TB H272 H32 H 0 0 N N N 12.964 -8.087 0.252 7.718 -2.397 0.508 H272 6TB 70 6TB H302 H33 H 0 0 N N N 11.394 -3.613 1.996 5.227 1.958 -3.686 H302 6TB 71 6TB H303 H34 H 0 0 N N N 13.180 -3.701 2.167 3.633 1.184 -3.845 H303 6TB 72 6TB H301 H35 H 0 0 N N N 12.446 -2.587 0.964 3.828 2.613 -2.803 H301 6TB 73 6TB H331 H36 H 0 0 N N N 10.376 -4.870 2.103 1.986 0.935 -2.480 H331 6TB 74 6TB H351 H37 H 0 0 N N N 6.240 -5.602 0.039 -0.943 0.896 1.795 H351 6TB 75 6TB H361 H38 H 0 0 N N N 4.356 -5.386 1.608 -3.296 1.092 1.119 H361 6TB 76 6TB H381 H39 H 0 0 N N N 0.891 -8.462 3.719 -7.488 -1.264 0.635 H381 6TB 77 6TB H382 H40 H 0 0 N N N 1.546 -9.847 4.657 -7.578 0.212 1.627 H382 6TB 78 6TB H391 H41 H 0 0 N N N -0.546 -7.808 5.616 -9.842 -0.535 0.962 H391 6TB 79 6TB H392 H42 H 0 0 N N N -0.839 -9.532 5.207 -9.371 -0.455 -0.752 H392 6TB 80 # # 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 6TB C22 C23 SING N N 1 6TB C22 C21 SING N N 2 6TB C23 C24 SING N N 3 6TB C21 C20 SING N N 4 6TB C20 C24 SING N N 5 6TB C20 N19 SING N N 6 6TB N19 C25 SING N N 7 6TB N19 C18 SING N N 8 6TB C15 N14 SING N N 9 6TB C25 C26 SING N N 10 6TB C25 C28 SING N N 11 6TB N17 C18 SING Y N 12 6TB N17 C16 DOUB Y N 13 6TB C18 C32 DOUB Y N 14 6TB C26 C27 SING N N 15 6TB C28 O31 DOUB N N 16 6TB C28 N29 SING N N 17 6TB N14 C16 SING N N 18 6TB N14 C13 SING N N 19 6TB C16 N34 SING Y N 20 6TB C32 N29 SING N N 21 6TB C32 C33 SING Y N 22 6TB N29 C30 SING N N 23 6TB C13 C35 SING Y N 24 6TB C13 C10 DOUB Y N 25 6TB C35 C36 DOUB Y N 26 6TB N34 C33 DOUB Y N 27 6TB O11 C10 SING N N 28 6TB O11 C12 SING N N 29 6TB C10 C09 SING Y N 30 6TB C36 C08 SING Y N 31 6TB C09 C08 DOUB Y N 32 6TB C08 C07 SING N N 33 6TB O37 C07 DOUB N N 34 6TB C07 N06 SING N N 35 6TB N06 C05 SING N N 36 6TB C38 C05 SING N N 37 6TB C38 C39 SING N N 38 6TB C05 C04 SING N N 39 6TB C39 N02 SING N N 40 6TB C04 C03 SING N N 41 6TB N02 C03 SING N N 42 6TB N02 C01 SING N N 43 6TB C15 H151 SING N N 44 6TB C15 H153 SING N N 45 6TB C15 H152 SING N N 46 6TB C20 H201 SING N N 47 6TB C21 H211 SING N N 48 6TB C21 H212 SING N N 49 6TB C22 H222 SING N N 50 6TB C22 H221 SING N N 51 6TB C24 H242 SING N N 52 6TB C24 H241 SING N N 53 6TB C26 H262 SING N N 54 6TB C26 H261 SING N N 55 6TB C01 H011 SING N N 56 6TB C01 H013 SING N N 57 6TB C01 H012 SING N N 58 6TB C03 H032 SING N N 59 6TB C03 H031 SING N N 60 6TB C04 H041 SING N N 61 6TB C04 H042 SING N N 62 6TB C05 H051 SING N N 63 6TB N06 H061 SING N N 64 6TB C09 H091 SING N N 65 6TB C12 H122 SING N N 66 6TB C12 H123 SING N N 67 6TB C12 H121 SING N N 68 6TB C23 H232 SING N N 69 6TB C23 H231 SING N N 70 6TB C25 H251 SING N N 71 6TB C27 H273 SING N N 72 6TB C27 H271 SING N N 73 6TB C27 H272 SING N N 74 6TB C30 H302 SING N N 75 6TB C30 H303 SING N N 76 6TB C30 H301 SING N N 77 6TB C33 H331 SING N N 78 6TB C35 H351 SING N N 79 6TB C36 H361 SING N N 80 6TB C38 H381 SING N N 81 6TB C38 H382 SING N N 82 6TB C39 H391 SING N N 83 6TB C39 H392 SING N N 84 # # 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 6TB InChI InChI 1.03 "InChI=1S/C29H41N7O3/c1-6-22-28(38)34(3)24-18-30-29(32-26(24)36(22)21-9-7-8-10-21)35(4)23-12-11-19(17-25(23)39-5)27(37)31-20-13-15-33(2)16-14-20/h11-12,17-18,20-22H,6-10,13-16H2,1-5H3,(H,31,37)/t22-/m1/s1" 6TB InChIKey InChI 1.03 ZDNOQFYOJHNBGG-JOCHJYFZSA-N 6TB SMILES_CANONICAL CACTVS 3.385 "CC[C@H]1N(C2CCCC2)c3nc(ncc3N(C)C1=O)N(C)c4ccc(cc4OC)C(=O)NC5CCN(C)CC5" 6TB SMILES CACTVS 3.385 "CC[CH]1N(C2CCCC2)c3nc(ncc3N(C)C1=O)N(C)c4ccc(cc4OC)C(=O)NC5CCN(C)CC5" 6TB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC[C@@H]1C(=O)N(c2cnc(nc2N1C3CCCC3)N(C)c4ccc(cc4OC)C(=O)NC5CCN(CC5)C)C" 6TB SMILES "OpenEye OEToolkits" 2.0.5 "CCC1C(=O)N(c2cnc(nc2N1C3CCCC3)N(C)c4ccc(cc4OC)C(=O)NC5CCN(CC5)C)C" # _pdbx_chem_comp_identifier.comp_id 6TB _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.5 _pdbx_chem_comp_identifier.identifier "4-[[(7~{R})-8-cyclopentyl-7-ethyl-5-methyl-6-oxidanylidene-7~{H}-pteridin-2-yl]-methyl-amino]-3-methoxy-~{N}-(1-methylpiperidin-4-yl)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 6TB "Create component" 2016-06-20 RCSB 6TB "Initial release" 2017-08-09 RCSB 6TB "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 6TB _pdbx_chem_comp_synonyms.name "(R)-4-((8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl)(methyl)amino)-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##