data_3XV # _chem_comp.id 3XV _chem_comp.name "N-[(2S)-3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H25 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-12-08 _chem_comp.pdbx_modified_date 2015-04-17 _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 383.444 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3XV _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 4X60 _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 3XV C2 C1 C 0 1 Y N N 22.698 -51.880 -9.538 -3.600 -2.473 1.036 C2 3XV 1 3XV C4 C2 C 0 1 Y N N 21.969 -50.219 -11.096 -2.974 -0.369 0.335 C4 3XV 2 3XV C5 C3 C 0 1 Y N N 23.255 -50.178 -11.664 -4.311 -0.051 0.123 C5 3XV 3 3XV C6 C4 C 0 1 Y N N 24.258 -51.013 -11.141 -5.274 -1.029 0.393 C6 3XV 4 3XV CAT C5 C 0 1 N N N 22.694 -44.541 -10.649 5.285 2.094 0.197 CAT 3XV 5 3XV CAU C6 C 0 1 N N N 23.182 -43.214 -10.155 6.561 1.464 0.757 CAU 3XV 6 3XV CAV C7 C 0 1 Y N N 23.095 -43.137 -8.755 6.828 0.148 0.073 CAV 3XV 7 3XV CBB C8 C 0 1 Y N N 23.872 -42.172 -8.096 8.096 -0.403 0.174 CBB 3XV 8 3XV CBA C9 C 0 1 Y N N 23.828 -42.055 -6.706 8.383 -1.609 -0.436 CBA 3XV 9 3XV CAZ C10 C 0 1 Y N N 23.006 -42.892 -5.957 7.400 -2.269 -1.149 CAZ 3XV 10 3XV CAY C11 C 0 1 Y N N 22.224 -43.849 -6.596 6.137 -1.720 -1.250 CAY 3XV 11 3XV CAW C12 C 0 1 Y N N 22.259 -43.985 -7.994 5.849 -0.509 -0.640 CAW 3XV 12 3XV CAX C13 C 0 1 N N N 21.454 -44.973 -8.573 4.459 0.054 -0.787 CAX 3XV 13 3XV NAS N1 N 0 1 N N N 21.395 -44.890 -10.042 4.214 1.085 0.227 NAS 3XV 14 3XV CAR C14 C 0 1 N N N 21.011 -46.203 -10.567 2.898 1.709 0.035 CAR 3XV 15 3XV CAB C15 C 0 1 N N S 19.525 -46.489 -10.317 1.800 0.681 0.318 CAB 3XV 16 3XV OAA O1 O 0 1 N N N 18.752 -45.413 -10.863 1.844 0.306 1.696 OAA 3XV 17 3XV CAC C16 C 0 1 N N N 19.122 -47.845 -10.948 0.434 1.293 -0.001 CAC 3XV 18 3XV NAD N2 N 0 1 N N N 20.171 -48.826 -10.635 -0.617 0.309 0.270 NAD 3XV 19 3XV CAE C17 C 0 1 N N N 20.951 -49.382 -11.584 -1.909 0.628 0.060 CAE 3XV 20 3XV OAF O2 O 0 1 N N N 20.813 -49.164 -12.795 -2.203 1.731 -0.354 OAF 3XV 21 3XV N3 N3 N 0 1 Y N N 21.709 -51.045 -10.055 -2.663 -1.584 0.790 N3 3XV 22 3XV N1 N4 N 0 1 Y N N 23.976 -51.839 -10.105 -4.878 -2.214 0.844 N1 3XV 23 3XV NAJ N5 N 0 1 N N N 25.503 -51.006 -11.655 -6.619 -0.763 0.199 NAJ 3XV 24 3XV CAK C18 C 0 1 N N N 26.607 -51.787 -11.051 -7.043 0.550 -0.293 CAK 3XV 25 3XV CAL C19 C 0 1 N N N 27.271 -51.039 -9.903 -8.484 0.926 0.100 CAL 3XV 26 3XV OAM O3 O 0 1 N N N 28.557 -51.346 -10.525 -8.863 0.325 -1.155 OAM 3XV 27 3XV CAN C20 C 0 1 N N N 27.909 -51.575 -11.811 -7.563 0.533 -1.743 CAN 3XV 28 3XV H1 H1 H 0 1 N N N 22.482 -52.546 -8.716 -3.313 -3.448 1.403 H1 3XV 29 3XV H2 H2 H 0 1 N N N 23.469 -49.515 -12.489 -4.597 0.923 -0.245 H2 3XV 30 3XV H3 H3 H 0 1 N N N 22.579 -44.497 -11.742 4.999 2.950 0.809 H3 3XV 31 3XV H4 H4 H 0 1 N N N 23.431 -45.314 -10.388 5.456 2.416 -0.830 H4 3XV 32 3XV H5 H5 H 0 1 N N N 24.231 -43.080 -10.458 7.401 2.138 0.589 H5 3XV 33 3XV H6 H6 H 0 1 N N N 22.568 -42.417 -10.598 6.442 1.298 1.828 H6 3XV 34 3XV H7 H7 H 0 1 N N N 24.509 -41.515 -8.669 8.864 0.113 0.731 H7 3XV 35 3XV H8 H8 H 0 1 N N N 24.434 -41.312 -6.209 9.372 -2.034 -0.356 H8 3XV 36 3XV H9 H9 H 0 1 N N N 22.975 -42.799 -4.881 7.620 -3.213 -1.626 H9 3XV 37 3XV H10 H10 H 0 1 N N N 21.584 -44.494 -6.012 5.370 -2.238 -1.807 H10 3XV 38 3XV H11 H11 H 0 1 N N N 20.433 -44.868 -8.176 4.351 0.492 -1.779 H11 3XV 39 3XV H12 H12 H 0 1 N N N 21.856 -45.958 -8.295 3.731 -0.747 -0.664 H12 3XV 40 3XV H14 H14 H 0 1 N N N 21.614 -46.978 -10.071 2.792 2.551 0.719 H14 3XV 41 3XV H15 H15 H 0 1 N N N 21.203 -46.226 -11.650 2.809 2.062 -0.992 H15 3XV 42 3XV H16 H16 H 0 1 N N N 19.361 -46.552 -9.231 1.958 -0.200 -0.304 H16 3XV 43 3XV H17 H17 H 0 1 N N N 19.018 -44.595 -10.460 1.710 1.042 2.309 H17 3XV 44 3XV H18 H18 H 0 1 N N N 19.028 -47.735 -12.038 0.276 2.174 0.621 H18 3XV 45 3XV H19 H19 H 0 1 N N N 18.162 -48.180 -10.529 0.401 1.579 -1.052 H19 3XV 46 3XV H20 H20 H 0 1 N N N 20.312 -49.091 -9.681 -0.382 -0.573 0.601 H20 3XV 47 3XV H21 H21 H 0 1 N N N 25.418 -51.326 -12.599 -7.281 -1.447 0.389 H21 3XV 48 3XV H22 H22 H 0 1 N N N 26.372 -52.839 -10.834 -6.314 1.335 -0.094 H22 3XV 49 3XV H23 H23 H 0 1 N N N 27.030 -49.967 -9.855 -8.857 0.392 0.974 H23 3XV 50 3XV H24 H24 H 0 1 N N N 27.121 -51.494 -8.913 -8.663 2.000 0.148 H24 3XV 51 3XV H25 H25 H 0 1 N N N 28.271 -52.460 -12.355 -7.460 1.487 -2.260 H25 3XV 52 3XV H26 H26 H 0 1 N N N 27.909 -50.706 -12.485 -7.204 -0.313 -2.330 H26 3XV 53 # 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 3XV OAF CAE DOUB N N 1 3XV CAN CAK SING N N 2 3XV CAN OAM SING N N 3 3XV C5 C6 DOUB Y N 4 3XV C5 C4 SING Y N 5 3XV NAJ C6 SING N N 6 3XV NAJ CAK SING N N 7 3XV CAE C4 SING N N 8 3XV CAE NAD SING N N 9 3XV C6 N1 SING Y N 10 3XV C4 N3 DOUB Y N 11 3XV CAK CAL SING N N 12 3XV CAC NAD SING N N 13 3XV CAC CAB SING N N 14 3XV OAA CAB SING N N 15 3XV CAT CAU SING N N 16 3XV CAT NAS SING N N 17 3XV CAR CAB SING N N 18 3XV CAR NAS SING N N 19 3XV OAM CAL SING N N 20 3XV CAU CAV SING N N 21 3XV N1 C2 DOUB Y N 22 3XV N3 C2 SING Y N 23 3XV NAS CAX SING N N 24 3XV CAV CBB DOUB Y N 25 3XV CAV CAW SING Y N 26 3XV CAX CAW SING N N 27 3XV CBB CBA SING Y N 28 3XV CAW CAY DOUB Y N 29 3XV CBA CAZ DOUB Y N 30 3XV CAY CAZ SING Y N 31 3XV C2 H1 SING N N 32 3XV C5 H2 SING N N 33 3XV CAT H3 SING N N 34 3XV CAT H4 SING N N 35 3XV CAU H5 SING N N 36 3XV CAU H6 SING N N 37 3XV CBB H7 SING N N 38 3XV CBA H8 SING N N 39 3XV CAZ H9 SING N N 40 3XV CAY H10 SING N N 41 3XV CAX H11 SING N N 42 3XV CAX H12 SING N N 43 3XV CAR H14 SING N N 44 3XV CAR H15 SING N N 45 3XV CAB H16 SING N N 46 3XV OAA H17 SING N N 47 3XV CAC H18 SING N N 48 3XV CAC H19 SING N N 49 3XV NAD H20 SING N N 50 3XV NAJ H21 SING N N 51 3XV CAK H22 SING N N 52 3XV CAL H23 SING N N 53 3XV CAL H24 SING N N 54 3XV CAN H25 SING N N 55 3XV CAN H26 SING N N 56 # 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 3XV SMILES ACDLabs 12.01 "O=C(NCC(O)CN2Cc1ccccc1CC2)c4ncnc(NC3COC3)c4" 3XV InChI InChI 1.03 "InChI=1S/C20H25N5O3/c26-17(10-25-6-5-14-3-1-2-4-15(14)9-25)8-21-20(27)18-7-19(23-13-22-18)24-16-11-28-12-16/h1-4,7,13,16-17,26H,5-6,8-12H2,(H,21,27)(H,22,23,24)/t17-/m0/s1" 3XV InChIKey InChI 1.03 ZKXZLIFRWWKZRY-KRWDZBQOSA-N 3XV SMILES_CANONICAL CACTVS 3.385 "O[C@@H](CNC(=O)c1cc(NC2COC2)ncn1)CN3CCc4ccccc4C3" 3XV SMILES CACTVS 3.385 "O[CH](CNC(=O)c1cc(NC2COC2)ncn1)CN3CCc4ccccc4C3" 3XV SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)CCN(C2)C[C@H](CNC(=O)c3cc(ncn3)NC4COC4)O" 3XV SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)CCN(C2)CC(CNC(=O)c3cc(ncn3)NC4COC4)O" # 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 3XV "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2S)-3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide" 3XV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanyl-propyl]-6-(oxetan-3-ylamino)pyrimidine-4-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 3XV "Create component" 2014-12-08 RCSB 3XV "Initial release" 2015-04-22 RCSB #