data_N7F # _chem_comp.id N7F _chem_comp.name "6-[(3S)-3-AMINOPIPERIDIN-1-YL]-5-BENZYL-4-OXO-3-(QUINOLIN-4-YLMETHYL)-4,5-DIHYDRO-3H-PYRROLO[3,2-D]PYRIMIDINE-7-CARBONITRILE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H27 N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-10-28 _chem_comp.pdbx_modified_date 2014-09-05 _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 489.571 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N7F _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 4A5S _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 N7F N1 N1 N 0 1 N N N 24.317 68.234 82.706 -1.863 -1.494 -0.626 N1 N7F 1 N7F C2 C2 C 0 1 N N N 25.093 69.357 82.500 -1.512 -2.524 0.185 C2 N7F 2 N7F N3 N3 N 0 1 N N N 26.321 69.388 82.866 -0.277 -2.729 0.544 N3 N7F 3 N7F C4 C4 C 0 1 N N N 24.739 67.161 83.447 -0.927 -0.638 -1.093 C4 N7F 4 N7F C5 C5 C 0 1 Y N N 26.139 67.197 83.952 0.414 -0.842 -0.717 C5 N7F 5 N7F C6 C6 C 0 1 Y N N 26.869 68.273 83.592 0.711 -1.920 0.121 C6 N7F 6 N7F C7 C7 C 0 1 Y N N 28.210 68.016 84.074 2.160 -1.882 0.338 C7 N7F 7 N7F C8 C8 C 0 1 Y N N 28.161 66.848 84.743 2.636 -0.787 -0.380 C8 N7F 8 N7F N9 N9 N 0 1 Y N N 26.939 66.353 84.580 1.594 -0.178 -1.001 N9 N7F 9 N7F C10 C10 C 0 1 N N N 29.247 68.980 83.826 2.932 -2.789 1.132 C10 N7F 10 N7F N11 N11 N 0 1 N N N 30.064 69.775 83.657 3.546 -3.509 1.762 N11 N7F 11 N7F N12 N12 N 0 1 N N N 29.231 66.275 85.232 3.950 -0.388 -0.449 N12 N7F 12 N7F C13 C13 C 0 1 N N N 29.652 64.957 84.654 4.471 -0.061 0.885 C13 N7F 13 N7F C14 C14 C 0 1 N N S 30.339 64.062 85.695 5.883 0.516 0.755 C14 N7F 14 N7F C15 C15 C 0 1 N N N 31.601 64.849 86.158 6.788 -0.512 0.071 C15 N7F 15 N7F C16 C16 C 0 1 N N N 31.113 66.096 86.952 6.197 -0.871 -1.296 C16 N7F 16 N7F C17 C17 C 0 1 N N N 30.210 67.007 86.085 4.777 -1.408 -1.107 C17 N7F 17 N7F N18 N18 N 0 1 N N N 30.705 62.773 85.073 6.412 0.823 2.091 N18 N7F 18 N7F C19 C19 C 0 1 N N N 26.418 65.262 85.405 1.704 1.010 -1.851 C19 N7F 19 N7F C20 C20 C 0 1 Y N N 26.273 63.839 84.863 1.549 2.248 -1.005 C20 N7F 20 N7F C21 C21 C 0 1 Y N N 26.593 63.547 83.534 2.661 2.838 -0.434 C21 N7F 21 N7F C22 C22 C 0 1 Y N N 26.512 62.211 83.134 2.519 3.974 0.341 C22 N7F 22 N7F C23 C23 C 0 1 Y N N 26.085 61.221 84.027 1.265 4.519 0.545 C23 N7F 23 N7F C24 C24 C 0 1 Y N N 25.751 61.521 85.352 0.153 3.930 -0.027 C24 N7F 24 N7F C25 C25 C 0 1 Y N N 25.873 62.849 85.774 0.296 2.796 -0.806 C25 N7F 25 N7F O26 O26 O 0 1 N N N 24.025 66.168 83.649 -1.238 0.289 -1.823 O26 N7F 26 N7F C27 C27 C 0 1 N N N 22.964 68.221 82.136 -3.266 -1.312 -1.005 C27 N7F 27 N7F C28 C28 C 0 1 Y N N 20.585 69.154 80.591 -6.138 -0.813 -1.053 C28 N7F 28 N7F C29 C29 C 0 1 Y N N 19.480 69.611 79.857 -7.479 -0.581 -1.077 C29 N7F 29 N7F C30 C30 C 0 1 Y N N 19.595 69.957 78.507 -8.093 0.169 -0.075 C30 N7F 30 N7F C31 C31 C 0 1 Y N N 20.818 69.723 77.845 -7.372 0.689 0.955 C31 N7F 31 N7F C32 C32 C 0 1 Y N N 22.995 68.515 80.618 -3.972 -0.508 0.056 C32 N7F 32 N7F C33 C33 C 0 1 Y N N 21.842 68.979 79.951 -5.362 -0.291 -0.005 C33 N7F 33 N7F C34 C34 C 0 1 Y N N 21.942 69.291 78.572 -5.984 0.471 1.015 C34 N7F 34 N7F N35 N35 N 0 1 Y N N 23.096 69.054 77.892 -5.250 0.970 2.014 N35 N7F 35 N7F C36 C36 C 0 1 Y N N 24.164 68.479 78.483 -3.955 0.771 2.074 C36 N7F 36 N7F C37 C37 C 0 1 Y N N 24.140 68.180 79.854 -3.282 0.031 1.104 C37 N7F 37 N7F H2 H2 H 0 1 N N N 24.659 70.223 82.023 -2.280 -3.193 0.544 H2 N7F 38 N7F H271 H271 H 0 0 N N N 22.515 67.231 82.301 -3.321 -0.785 -1.957 H271 N7F 39 N7F H272 H272 H 0 0 N N N 22.356 68.988 82.638 -3.746 -2.286 -1.101 H272 N7F 40 N7F H191 H191 H 0 0 N N N 27.081 65.193 86.280 2.680 1.021 -2.336 H191 N7F 41 N7F H192 H192 H 0 0 N N N 25.414 65.573 85.729 0.921 0.988 -2.609 H192 N7F 42 N7F H131 H131 H 0 0 N N N 28.761 64.437 84.272 3.821 0.674 1.359 H131 N7F 43 N7F H132 H132 H 0 0 N N N 30.353 65.141 83.826 4.503 -0.965 1.494 H132 N7F 44 N7F H171 H171 H 0 0 N N N 30.857 67.607 85.428 4.807 -2.305 -0.488 H171 N7F 45 N7F H172 H172 H 0 0 N N N 29.649 67.674 86.756 4.348 -1.651 -2.079 H172 N7F 46 N7F H14 H14 H 0 1 N N N 29.669 63.903 86.552 5.850 1.427 0.158 H14 N7F 47 N7F H151 H151 H 0 0 N N N 32.224 64.213 86.804 7.784 -0.089 -0.063 H151 N7F 48 N7F H152 H152 H 0 0 N N N 32.187 65.167 85.283 6.852 -1.409 0.687 H152 N7F 49 N7F H181 H181 H 0 0 N N N 31.152 62.190 85.751 7.343 1.205 2.032 H181 N7F 50 N7F H182 H182 H 0 0 N N N 29.880 62.319 84.736 5.795 1.447 2.589 H182 N7F 51 N7F H161 H161 H 0 0 N N N 30.542 65.759 87.830 6.170 0.018 -1.925 H161 N7F 52 N7F H162 H162 H 0 0 N N N 31.989 66.673 87.284 6.815 -1.635 -1.770 H162 N7F 53 N7F H21 H21 H 0 1 N N N 26.891 64.323 82.844 3.640 2.412 -0.593 H21 N7F 54 N7F H25 H25 H 0 1 N N N 25.660 63.112 86.799 -0.572 2.338 -1.256 H25 N7F 55 N7F H22 H22 H 0 1 N N N 26.782 61.939 82.124 3.387 4.434 0.788 H22 N7F 56 N7F H23 H23 H 0 1 N N N 26.012 60.199 83.684 1.154 5.406 1.151 H23 N7F 57 N7F H24 H24 H 0 1 N N N 25.410 60.751 86.028 -0.826 4.356 0.132 H24 N7F 58 N7F H28 H28 H 0 1 N N N 20.480 68.935 81.643 -5.674 -1.398 -1.833 H28 N7F 59 N7F H29 H29 H 0 1 N N N 18.520 69.697 80.345 -8.075 -0.982 -1.884 H29 N7F 60 N7F H30 H30 H 0 1 N N N 18.761 70.396 77.980 -9.159 0.339 -0.117 H30 N7F 61 N7F H31 H31 H 0 1 N N N 20.892 69.876 76.778 -7.863 1.267 1.723 H31 N7F 62 N7F H37 H37 H 0 1 N N N 24.986 67.699 80.322 -2.215 -0.117 1.182 H37 N7F 63 N7F H36 H36 H 0 1 N N N 25.042 68.248 77.898 -3.397 1.191 2.897 H36 N7F 64 # 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 N7F N1 C2 SING N N 1 N7F N1 C4 SING N N 2 N7F N1 C27 SING N N 3 N7F C2 N3 DOUB N N 4 N7F N3 C6 SING N N 5 N7F C4 C5 SING N N 6 N7F C4 O26 DOUB N N 7 N7F C5 C6 DOUB Y N 8 N7F C5 N9 SING Y N 9 N7F C6 C7 SING Y N 10 N7F C7 C8 DOUB Y N 11 N7F C7 C10 SING N N 12 N7F C8 N9 SING Y N 13 N7F C8 N12 SING N N 14 N7F N9 C19 SING N N 15 N7F C10 N11 TRIP N N 16 N7F N12 C13 SING N N 17 N7F N12 C17 SING N N 18 N7F C13 C14 SING N N 19 N7F C14 C15 SING N N 20 N7F C14 N18 SING N N 21 N7F C15 C16 SING N N 22 N7F C16 C17 SING N N 23 N7F C19 C20 SING N N 24 N7F C20 C21 SING Y N 25 N7F C20 C25 DOUB Y N 26 N7F C21 C22 DOUB Y N 27 N7F C22 C23 SING Y N 28 N7F C23 C24 DOUB Y N 29 N7F C24 C25 SING Y N 30 N7F C27 C32 SING N N 31 N7F C28 C29 DOUB Y N 32 N7F C28 C33 SING Y N 33 N7F C29 C30 SING Y N 34 N7F C30 C31 DOUB Y N 35 N7F C31 C34 SING Y N 36 N7F C32 C33 SING Y N 37 N7F C32 C37 DOUB Y N 38 N7F C33 C34 DOUB Y N 39 N7F C34 N35 SING Y N 40 N7F N35 C36 DOUB Y N 41 N7F C36 C37 SING Y N 42 N7F C2 H2 SING N N 43 N7F C27 H271 SING N N 44 N7F C27 H272 SING N N 45 N7F C19 H191 SING N N 46 N7F C19 H192 SING N N 47 N7F C13 H131 SING N N 48 N7F C13 H132 SING N N 49 N7F C17 H171 SING N N 50 N7F C17 H172 SING N N 51 N7F C14 H14 SING N N 52 N7F C15 H151 SING N N 53 N7F C15 H152 SING N N 54 N7F N18 H181 SING N N 55 N7F N18 H182 SING N N 56 N7F C16 H161 SING N N 57 N7F C16 H162 SING N N 58 N7F C21 H21 SING N N 59 N7F C25 H25 SING N N 60 N7F C22 H22 SING N N 61 N7F C23 H23 SING N N 62 N7F C24 H24 SING N N 63 N7F C28 H28 SING N N 64 N7F C29 H29 SING N N 65 N7F C30 H30 SING N N 66 N7F C31 H31 SING N N 67 N7F C37 H37 SING N N 68 N7F C36 H36 SING N N 69 # 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 N7F SMILES ACDLabs 12.01 "N#Cc2c1N=CN(C(=O)c1n(c2N3CCCC(N)C3)Cc4ccccc4)Cc5c6ccccc6ncc5" N7F InChI InChI 1.03 "InChI=1S/C29H27N7O/c30-15-24-26-27(29(37)35(19-33-26)17-21-12-13-32-25-11-5-4-10-23(21)25)36(16-20-7-2-1-3-8-20)28(24)34-14-6-9-22(31)18-34/h1-5,7-8,10-13,19,22H,6,9,14,16-18,31H2/t22-/m0/s1" N7F InChIKey InChI 1.03 WRJSBPQWADEDBH-QFIPXVFZSA-N N7F SMILES_CANONICAL CACTVS 3.385 "N[C@H]1CCCN(C1)c2n(Cc3ccccc3)c4C(=O)N(Cc5ccnc6ccccc56)C=Nc4c2C#N" N7F SMILES CACTVS 3.385 "N[CH]1CCCN(C1)c2n(Cc3ccccc3)c4C(=O)N(Cc5ccnc6ccccc56)C=Nc4c2C#N" N7F SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)Cn2c3c(c(c2N4CCC[C@@H](C4)N)C#N)N=CN(C3=O)Cc5ccnc6c5cccc6" N7F SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)Cn2c3c(c(c2N4CCCC(C4)N)C#N)N=CN(C3=O)Cc5ccnc6c5cccc6" # 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 N7F "SYSTEMATIC NAME" ACDLabs 12.01 "6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(quinolin-4-ylmethyl)-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile" N7F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "6-[(3S)-3-azanylpiperidin-1-yl]-4-oxidanylidene-5-(phenylmethyl)-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N7F "Create component" 2011-10-28 EBI N7F "Modify descriptor" 2014-09-05 RCSB #