data_EBD # _chem_comp.id EBD _chem_comp.name "[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl}amino)phenyl]acetonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H19 N7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-02-01 _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 345.401 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EBD _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 3LM0 _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 EBD N1 N1 N 0 1 Y N N 25.250 39.642 3.125 -0.994 1.959 -0.222 N1 EBD 1 EBD C2 C2 C 0 1 Y N N 23.933 39.350 2.998 -0.293 0.835 -0.215 C2 EBD 2 EBD N3 N3 N 0 1 Y N N 23.045 40.057 3.729 1.026 0.840 -0.095 N3 EBD 3 EBD C4 C4 C 0 1 Y N N 23.434 41.032 4.609 1.691 1.984 0.023 C4 EBD 4 EBD C5 C5 C 0 1 Y N N 24.822 41.311 4.730 0.979 3.186 0.019 C5 EBD 5 EBD C6 C6 C 0 1 Y N N 25.719 40.587 3.935 -0.396 3.136 -0.109 C6 EBD 6 EBD NAG NAG N 0 1 N N N 22.503 41.703 5.304 3.072 1.986 0.149 NAG EBD 7 EBD CAH CAH C 0 1 Y N N 21.143 41.507 5.196 3.776 0.775 0.152 CAH EBD 8 EBD NAI NAI N 0 1 N N N 23.589 38.356 2.124 -0.956 -0.375 -0.336 NAI EBD 9 EBD CAJ CAJ C 0 1 Y N N 22.377 38.011 1.646 -2.354 -0.408 -0.347 CAJ EBD 10 EBD CAK CAK C 0 1 Y N N 22.047 36.647 1.598 -3.022 -1.358 -1.109 CAK EBD 11 EBD CAL CAL C 0 1 Y N N 20.820 36.170 1.095 -4.402 -1.388 -1.117 CAL EBD 12 EBD CAM CAM C 0 1 Y N N 19.874 37.102 0.638 -5.120 -0.474 -0.368 CAM EBD 13 EBD CAN CAN C 0 1 Y N N 20.219 38.466 0.657 -4.458 0.473 0.391 CAN EBD 14 EBD CAO CAO C 0 1 Y N N 21.449 38.926 1.146 -3.078 0.505 0.409 CAO EBD 15 EBD NAP NAP N 0 1 Y N N 20.324 41.968 6.144 5.076 0.640 0.264 NAP EBD 16 EBD NAQ NAQ N 0 1 Y N N 19.126 41.703 5.914 5.379 -0.727 0.223 NAQ EBD 17 EBD CAR CAR C 0 1 Y N N 19.082 41.042 4.755 4.221 -1.407 0.083 CAR EBD 18 EBD CAS CAS C 0 1 Y N N 20.358 40.910 4.252 3.213 -0.507 0.042 CAS EBD 19 EBD CAT CAT C 0 1 N N N 17.739 40.564 4.153 4.078 -2.905 -0.006 CAT EBD 20 EBD CAU CAU C 0 1 N N N 17.620 39.138 3.586 5.041 -3.757 0.823 CAU EBD 21 EBD CAV CAV C 0 1 N N N 18.516 36.613 0.054 -6.626 -0.510 -0.380 CAV EBD 22 EBD CAW CAW C 0 1 N N N 17.803 40.297 2.635 5.199 -3.682 -0.697 CAW EBD 23 EBD CAX CAX C 0 1 N N N 25.431 42.377 5.642 1.693 4.506 0.150 CAX EBD 24 EBD CAY CAY C 0 1 N N N 17.352 37.385 0.490 -7.105 -1.395 0.694 CAY EBD 25 EBD NAZ NAZ N 0 1 N N N 16.440 37.966 0.877 -7.474 -2.079 1.523 NAZ EBD 26 EBD H6 H6 H 0 1 N N N 26.778 40.793 3.979 -0.976 4.047 -0.116 H6 EBD 27 EBD HNAG HNAG H 0 0 N N N 22.820 42.398 5.949 3.550 2.825 0.234 HNAG EBD 28 EBD HNAI HNAI H 0 0 N N N 24.351 37.802 1.789 -0.451 -1.199 -0.413 HNAI EBD 29 EBD HAK HAK H 0 1 N N N 22.767 35.930 1.964 -2.462 -2.072 -1.695 HAK EBD 30 EBD HAL HAL H 0 1 N N N 20.612 35.111 1.062 -4.922 -2.126 -1.710 HAL EBD 31 EBD HAN HAN H 0 1 N N N 19.508 39.186 0.280 -5.022 1.186 0.975 HAN EBD 32 EBD HAO HAO H 0 1 N N N 21.677 39.982 1.136 -2.562 1.242 1.006 HAO EBD 33 EBD HNAQ HNAQ H 0 0 N N N 18.345 41.941 6.491 6.265 -1.117 0.284 HNAQ EBD 34 EBD HAS HAS H 0 1 N N N 20.665 40.444 3.328 2.162 -0.733 -0.060 HAS EBD 35 EBD HAT HAT H 0 1 N N N 17.128 41.144 4.860 3.059 -3.273 -0.129 HAT EBD 36 EBD HAU HAU H 0 1 N N N 18.244 38.248 3.755 5.779 -3.235 1.432 HAU EBD 37 EBD HAUA HAUA H 0 0 N N N 16.805 38.403 3.667 4.656 -4.686 1.244 HAUA EBD 38 EBD HAV HAV H 0 1 N N N 18.576 36.685 -1.042 -7.015 0.496 -0.222 HAV EBD 39 EBD HAVA HAVA H 0 0 N N N 18.368 35.571 0.375 -6.973 -0.886 -1.342 HAVA EBD 40 EBD HAW HAW H 0 1 N N N 17.163 40.659 1.817 4.919 -4.562 -1.276 HAW EBD 41 EBD HAWA HAWA H 0 0 N N N 18.599 40.505 1.905 6.041 -3.111 -1.088 HAWA EBD 42 EBD HAX HAX H 0 1 N N N 25.667 41.932 6.620 1.959 4.876 -0.840 HAX EBD 43 EBD HAXA HAXA H 0 0 N N N 26.352 42.767 5.185 1.040 5.225 0.644 HAXA EBD 44 EBD HAXB HAXB H 0 0 N N N 24.712 43.198 5.777 2.598 4.372 0.743 HAXB EBD 45 # 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 EBD N1 C2 DOUB Y N 1 EBD N1 C6 SING Y N 2 EBD C2 N3 SING Y N 3 EBD C2 NAI SING N N 4 EBD N3 C4 DOUB Y N 5 EBD C4 C5 SING Y N 6 EBD C4 NAG SING N N 7 EBD C5 C6 DOUB Y N 8 EBD C5 CAX SING N N 9 EBD NAG CAH SING N N 10 EBD CAH NAP DOUB Y N 11 EBD CAH CAS SING Y N 12 EBD NAI CAJ SING N N 13 EBD CAJ CAK DOUB Y N 14 EBD CAJ CAO SING Y N 15 EBD CAK CAL SING Y N 16 EBD CAL CAM DOUB Y N 17 EBD CAM CAN SING Y N 18 EBD CAM CAV SING N N 19 EBD CAN CAO DOUB Y N 20 EBD NAP NAQ SING Y N 21 EBD NAQ CAR SING Y N 22 EBD CAR CAS DOUB Y N 23 EBD CAR CAT SING N N 24 EBD CAT CAU SING N N 25 EBD CAT CAW SING N N 26 EBD CAU CAW SING N N 27 EBD CAV CAY SING N N 28 EBD CAY NAZ TRIP N N 29 EBD C6 H6 SING N N 30 EBD NAG HNAG SING N N 31 EBD NAI HNAI SING N N 32 EBD CAK HAK SING N N 33 EBD CAL HAL SING N N 34 EBD CAN HAN SING N N 35 EBD CAO HAO SING N N 36 EBD NAQ HNAQ SING N N 37 EBD CAS HAS SING N N 38 EBD CAT HAT SING N N 39 EBD CAU HAU SING N N 40 EBD CAU HAUA SING N N 41 EBD CAV HAV SING N N 42 EBD CAV HAVA SING N N 43 EBD CAW HAW SING N N 44 EBD CAW HAWA SING N N 45 EBD CAX HAX SING N N 46 EBD CAX HAXA SING N N 47 EBD CAX HAXB SING N N 48 # 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 EBD SMILES_CANONICAL CACTVS 3.352 "Cc1cnc(Nc2ccc(CC#N)cc2)nc1Nc3cc([nH]n3)C4CC4" EBD SMILES CACTVS 3.352 "Cc1cnc(Nc2ccc(CC#N)cc2)nc1Nc3cc([nH]n3)C4CC4" EBD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1cnc(nc1Nc2cc([nH]n2)C3CC3)Nc4ccc(cc4)CC#N" EBD SMILES "OpenEye OEToolkits" 1.7.0 "Cc1cnc(nc1Nc2cc([nH]n2)C3CC3)Nc4ccc(cc4)CC#N" EBD InChI InChI 1.03 "InChI=1S/C19H19N7/c1-12-11-21-19(22-15-6-2-13(3-7-15)8-9-20)24-18(12)23-17-10-16(25-26-17)14-4-5-14/h2-3,6-7,10-11,14H,4-5,8H2,1H3,(H3,21,22,23,24,25,26)" EBD InChIKey InChI 1.03 IGDWIVFULVHAOF-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 EBD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methyl-pyrimidin-2-yl]amino]phenyl]ethanenitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EBD "Create component" 2010-02-01 RCSB EBD "Modify aromatic_flag" 2011-06-04 RCSB EBD "Modify descriptor" 2011-06-04 RCSB #