data_7MY # _chem_comp.id 7MY _chem_comp.name "7-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-2-({3-[(pyrrolidin-1-yl)methyl]phenyl}amino)-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H31 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-17 _chem_comp.pdbx_modified_date 2017-11-17 _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 469.578 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7MY _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 5TX3 _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 7MY C4 C1 C 0 1 Y N N 17.171 -8.560 35.355 2.562 -0.739 -0.298 C4 7MY 1 7MY C5 C2 C 0 1 Y N N 18.272 -8.672 34.654 2.652 -2.092 0.027 C5 7MY 2 7MY C6 C3 C 0 1 Y N N 18.882 -7.589 33.895 1.507 -2.807 0.286 C6 7MY 3 7MY N1 N1 N 0 1 Y N N 18.263 -6.380 33.957 0.335 -2.188 0.219 N1 7MY 4 7MY N3 N2 N 0 1 Y N N 16.522 -7.294 35.388 1.352 -0.184 -0.347 N3 7MY 5 7MY CAQ C4 C 0 1 N N N 13.891 -2.004 38.972 -5.885 1.180 -0.366 CAQ 7MY 6 7MY CAM C5 C 0 1 N N N 15.229 -1.273 39.211 -7.009 2.194 -0.063 CAM 7MY 7 7MY CAN C6 C 0 1 N N N 14.803 0.179 39.135 -8.320 1.395 -0.214 CAN 7MY 8 7MY CAR C7 C 0 1 N N N 13.483 0.175 38.357 -7.878 -0.034 -0.596 CAR 7MY 9 7MY NBG N3 N 0 1 N N N 13.164 -1.168 38.060 -6.490 -0.147 -0.080 NBG 7MY 10 7MY CAS C8 C 0 1 N N N 13.471 -1.398 36.654 -5.758 -1.219 -0.767 CAS 7MY 11 7MY CAX C9 C 0 1 Y N N 13.679 -2.890 36.262 -4.451 -1.468 -0.060 CAX 7MY 12 7MY CAL C10 C 0 1 Y N N 14.874 -3.266 35.670 -3.321 -0.766 -0.431 CAL 7MY 13 7MY CAG C11 C 0 1 Y N N 12.705 -3.856 36.464 -4.386 -2.396 0.964 CAG 7MY 14 7MY CAE C12 C 0 1 Y N N 12.943 -5.189 36.090 -3.189 -2.628 1.616 CAE 7MY 15 7MY CAI C13 C 0 1 Y N N 14.157 -5.549 35.516 -2.053 -1.933 1.246 CAI 7MY 16 7MY CAZ C14 C 0 1 Y N N 15.134 -4.590 35.290 -2.118 -0.993 0.226 CAZ 7MY 17 7MY NAV N4 N 0 1 N N N 16.426 -4.886 34.692 -0.971 -0.288 -0.151 NAV 7MY 18 7MY C2 C15 C 0 1 Y N N 17.062 -6.191 34.686 0.270 -0.901 -0.091 C2 7MY 19 7MY CBI C16 C 0 1 N N N 18.875 -10.085 34.657 4.120 -2.437 0.004 CBI 7MY 20 7MY CAA C17 C 0 1 N N N 20.334 -10.320 35.152 4.404 -3.506 -1.053 CAA 7MY 21 7MY CAB C18 C 0 1 N N N 18.973 -10.792 33.309 4.581 -2.912 1.384 CAB 7MY 22 7MY CAW C19 C 0 1 N N N 17.825 -10.721 35.564 4.795 -1.132 -0.365 CAW 7MY 23 7MY OAC O1 O 0 1 N N N 17.821 -12.038 35.953 5.987 -0.949 -0.496 OAC 7MY 24 7MY NBH N5 N 0 1 N N N 16.858 -9.801 35.940 3.824 -0.216 -0.523 NBH 7MY 25 7MY CBF C20 C 0 1 N N S 15.757 -10.107 36.771 4.074 1.180 -0.890 CBF 7MY 26 7MY CAP C21 C 0 1 N N N 15.677 -9.002 37.683 3.362 1.521 -2.217 CAP 7MY 27 7MY CAO C22 C 0 1 N N N 14.190 -8.629 37.811 2.007 2.078 -1.732 CAO 7MY 28 7MY CBC C23 C 0 1 Y N N 13.755 -9.163 36.431 2.276 2.626 -0.347 CBC 7MY 29 7MY CBB C24 C 0 1 Y N N 14.640 -9.980 35.903 3.464 2.110 0.137 CBB 7MY 30 7MY CAJ C25 C 0 1 Y N N 14.394 -10.600 34.576 3.913 2.476 1.395 CAJ 7MY 31 7MY CAF C26 C 0 1 Y N N 13.225 -10.334 33.880 3.179 3.354 2.170 CAF 7MY 32 7MY CAH C27 C 0 1 Y N N 12.264 -9.449 34.466 1.992 3.871 1.691 CAH 7MY 33 7MY CAY C28 C 0 1 Y N N 12.517 -8.874 35.706 1.539 3.509 0.431 CAY 7MY 34 7MY OAD O2 O 0 1 N N N 11.576 -8.005 36.267 0.371 4.018 -0.042 OAD 7MY 35 7MY H1 H1 H 0 1 N N N 19.779 -7.738 33.313 1.560 -3.856 0.539 H1 7MY 36 7MY H2 H2 H 0 1 N N N 13.339 -2.116 39.917 -5.588 1.244 -1.413 H2 7MY 37 7MY H3 H3 H 0 1 N N N 14.067 -2.996 38.530 -5.028 1.357 0.283 H3 7MY 38 7MY H4 H4 H 0 1 N N N 15.648 -1.517 40.198 -6.912 2.574 0.954 H4 7MY 39 7MY H5 H5 H 0 1 N N N 15.964 -1.517 38.430 -6.980 3.016 -0.778 H5 7MY 40 7MY H6 H6 H 0 1 N N N 15.560 0.775 38.605 -8.867 1.383 0.729 H6 7MY 41 7MY H7 H7 H 0 1 N N N 14.654 0.590 40.144 -8.937 1.826 -1.003 H7 7MY 42 7MY H8 H8 H 0 1 N N N 13.596 0.748 37.425 -8.523 -0.771 -0.117 H8 7MY 43 7MY H9 H9 H 0 1 N N N 12.686 0.623 38.969 -7.895 -0.160 -1.678 H9 7MY 44 7MY H11 H11 H 0 1 N N N 14.393 -0.850 36.412 -6.356 -2.130 -0.759 H11 7MY 45 7MY H12 H12 H 0 1 N N N 12.640 -1.000 36.054 -5.563 -0.922 -1.798 H12 7MY 46 7MY H13 H13 H 0 1 N N N 15.630 -2.514 35.496 -3.373 -0.043 -1.230 H13 7MY 47 7MY H14 H14 H 0 1 N N N 11.760 -3.583 36.910 -5.272 -2.940 1.255 H14 7MY 48 7MY H15 H15 H 0 1 N N N 12.180 -5.937 36.249 -3.141 -3.352 2.415 H15 7MY 49 7MY H16 H16 H 0 1 N N N 14.340 -6.578 35.245 -1.119 -2.115 1.755 H16 7MY 50 7MY H17 H17 H 0 1 N N N 16.914 -4.133 34.251 -1.044 0.631 -0.454 H17 7MY 51 7MY H18 H18 H 0 1 N N N 20.462 -9.865 36.145 4.114 -3.132 -2.035 H18 7MY 52 7MY H19 H19 H 0 1 N N N 20.530 -11.401 35.215 5.469 -3.742 -1.054 H19 7MY 53 7MY H20 H20 H 0 1 N N N 21.040 -9.860 34.444 3.833 -4.406 -0.823 H20 7MY 54 7MY H21 H21 H 0 1 N N N 19.419 -11.788 33.448 4.014 -3.798 1.671 H21 7MY 55 7MY H22 H22 H 0 1 N N N 17.967 -10.898 32.877 5.643 -3.157 1.348 H22 7MY 56 7MY H23 H23 H 0 1 N N N 19.604 -10.200 32.630 4.415 -2.121 2.115 H23 7MY 57 7MY H24 H24 H 0 1 N N N 15.828 -11.086 37.268 5.145 1.362 -0.978 H24 7MY 58 7MY H25 H25 H 0 1 N N N 16.079 -9.293 38.665 3.917 2.278 -2.771 H25 7MY 59 7MY H26 H26 H 0 1 N N N 16.248 -8.147 37.291 3.219 0.625 -2.821 H26 7MY 60 7MY H27 H27 H 0 1 N N N 14.033 -7.545 37.913 1.666 2.874 -2.394 H27 7MY 61 7MY H28 H28 H 0 1 N N N 13.693 -9.151 38.642 1.265 1.281 -1.687 H28 7MY 62 7MY H29 H29 H 0 1 N N N 15.132 -11.264 34.150 4.841 2.072 1.772 H29 7MY 63 7MY H30 H30 H 0 1 N N N 13.043 -10.785 32.916 3.534 3.635 3.150 H30 7MY 64 7MY H31 H31 H 0 1 N N N 11.344 -9.229 33.945 1.418 4.557 2.295 H31 7MY 65 7MY H32 H32 H 0 1 N N N 11.891 -7.697 37.109 0.472 4.845 -0.533 H32 7MY 66 # 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 7MY CAB CBI SING N N 1 7MY CAF CAH DOUB Y N 2 7MY CAF CAJ SING Y N 3 7MY C6 N1 DOUB Y N 4 7MY C6 C5 SING Y N 5 7MY N1 C2 SING Y N 6 7MY CAH CAY SING Y N 7 7MY CAJ CBB DOUB Y N 8 7MY C5 CBI SING N N 9 7MY C5 C4 DOUB Y N 10 7MY CBI CAA SING N N 11 7MY CBI CAW SING N N 12 7MY C2 NAV SING N N 13 7MY C2 N3 DOUB Y N 14 7MY NAV CAZ SING N N 15 7MY CAZ CAI DOUB Y N 16 7MY CAZ CAL SING Y N 17 7MY C4 N3 SING Y N 18 7MY C4 NBH SING N N 19 7MY CAI CAE SING Y N 20 7MY CAW NBH SING N N 21 7MY CAW OAC DOUB N N 22 7MY CAL CAX DOUB Y N 23 7MY CAY OAD SING N N 24 7MY CAY CBC DOUB Y N 25 7MY CBB CBC SING Y N 26 7MY CBB CBF SING N N 27 7MY NBH CBF SING N N 28 7MY CAE CAG DOUB Y N 29 7MY CAX CAG SING Y N 30 7MY CAX CAS SING N N 31 7MY CBC CAO SING N N 32 7MY CAS NBG SING N N 33 7MY CBF CAP SING N N 34 7MY CAP CAO SING N N 35 7MY NBG CAR SING N N 36 7MY NBG CAQ SING N N 37 7MY CAR CAN SING N N 38 7MY CAQ CAM SING N N 39 7MY CAN CAM SING N N 40 7MY C6 H1 SING N N 41 7MY CAQ H2 SING N N 42 7MY CAQ H3 SING N N 43 7MY CAM H4 SING N N 44 7MY CAM H5 SING N N 45 7MY CAN H6 SING N N 46 7MY CAN H7 SING N N 47 7MY CAR H8 SING N N 48 7MY CAR H9 SING N N 49 7MY CAS H11 SING N N 50 7MY CAS H12 SING N N 51 7MY CAL H13 SING N N 52 7MY CAG H14 SING N N 53 7MY CAE H15 SING N N 54 7MY CAI H16 SING N N 55 7MY NAV H17 SING N N 56 7MY CAA H18 SING N N 57 7MY CAA H19 SING N N 58 7MY CAA H20 SING N N 59 7MY CAB H21 SING N N 60 7MY CAB H22 SING N N 61 7MY CAB H23 SING N N 62 7MY CBF H24 SING N N 63 7MY CAP H25 SING N N 64 7MY CAP H26 SING N N 65 7MY CAO H27 SING N N 66 7MY CAO H28 SING N N 67 7MY CAJ H29 SING N N 68 7MY CAF H30 SING N N 69 7MY CAH H31 SING N N 70 7MY OAD H32 SING N N 71 # 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 7MY SMILES ACDLabs 12.01 "c21nc(ncc1C(C)(C(N2C3CCc4c3cccc4O)=O)C)Nc6cc(CN5CCCC5)ccc6" 7MY InChI InChI 1.03 "InChI=1S/C28H31N5O2/c1-28(2)22-16-29-27(30-19-8-5-7-18(15-19)17-32-13-3-4-14-32)31-25(22)33(26(28)35)23-12-11-21-20(23)9-6-10-24(21)34/h5-10,15-16,23,34H,3-4,11-14,17H2,1-2H3,(H,29,30,31)/t23-/m0/s1" 7MY InChIKey InChI 1.03 OFIFLUFVENTCNZ-QHCPKHFHSA-N 7MY SMILES_CANONICAL CACTVS 3.385 "CC1(C)C(=O)N([C@H]2CCc3c(O)cccc23)c4nc(Nc5cccc(CN6CCCC6)c5)ncc14" 7MY SMILES CACTVS 3.385 "CC1(C)C(=O)N([CH]2CCc3c(O)cccc23)c4nc(Nc5cccc(CN6CCCC6)c5)ncc14" 7MY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1(c2cnc(nc2N(C1=O)[C@H]3CCc4c3cccc4O)Nc5cccc(c5)CN6CCCC6)C" 7MY SMILES "OpenEye OEToolkits" 2.0.6 "CC1(c2cnc(nc2N(C1=O)C3CCc4c3cccc4O)Nc5cccc(c5)CN6CCCC6)C" # 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 7MY "SYSTEMATIC NAME" ACDLabs 12.01 "7-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-2-({3-[(pyrrolidin-1-yl)methyl]phenyl}amino)-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one" 7MY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5,5-dimethyl-7-[(1~{S})-4-oxidanyl-2,3-dihydro-1~{H}-inden-1-yl]-2-[[3-(pyrrolidin-1-ylmethyl)phenyl]amino]pyrrolo[2,3-d]pyrimidin-6-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7MY "Create component" 2016-11-17 RCSB 7MY "Initial release" 2017-11-22 RCSB #