data_LKF # _chem_comp.id LKF _chem_comp.name "4-[3-[1-[(2S)-2-methoxypropyl]pyrazol-4-yl]-2-methyl-imidazo[1,2-a]pyrazin-8-yl]morpholine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H24 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-09-28 _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 356.422 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LKF _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 4BBX _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 LKF CAL CAL C 0 1 N N N -16.649 -39.263 15.501 -4.435 -1.408 0.126 CAL LKF 1 LKF CAO CAO C 0 1 N N N -17.850 -39.492 14.592 -5.448 -1.751 -0.972 CAO LKF 2 LKF OAK OAK O 0 1 N N N -18.481 -38.253 14.263 -6.693 -1.113 -0.679 OAK LKF 3 LKF CAN CAN C 0 1 N N N -18.983 -37.632 15.450 -6.629 0.315 -0.662 CAN LKF 4 LKF CAM CAM C 0 1 N N N -17.823 -37.251 16.356 -5.676 0.764 0.452 CAM LKF 5 LKF NAH NAH N 0 1 N N N -16.999 -38.422 16.660 -4.398 0.054 0.283 NAH LKF 6 LKF CAC CAC C 0 1 Y N N -16.442 -38.679 17.915 -3.195 0.743 0.274 CAC LKF 7 LKF NAF NAF N 0 1 Y N N -15.310 -39.373 17.946 -3.185 2.061 0.299 NAF LKF 8 LKF CAJ CAJ C 0 1 Y N N -14.682 -39.632 19.142 -2.037 2.747 0.290 CAJ LKF 9 LKF CAI CAI C 0 1 Y N N -15.148 -39.235 20.332 -0.846 2.120 0.255 CAI LKF 10 LKF NAB NAB N 0 1 Y N N -16.339 -38.525 20.361 -0.795 0.749 0.227 NAB LKF 11 LKF CAA CAA C 0 1 Y N N -17.008 -38.227 19.194 -1.968 0.035 0.242 CAA LKF 12 LKF NAD NAD N 0 1 Y N N -18.134 -37.569 19.427 -1.668 -1.253 0.218 NAD LKF 13 LKF CAG CAG C 0 1 Y N N -18.186 -37.407 20.796 -0.346 -1.399 0.193 CAG LKF 14 LKF CAP CAP C 0 1 N N N -19.329 -36.706 21.427 0.395 -2.711 0.160 CAP LKF 15 LKF CAE CAE C 0 1 Y N N -17.080 -37.993 21.380 0.227 -0.157 0.190 CAE LKF 16 LKF CAQ CAQ C 0 1 Y N N -16.815 -38.058 22.778 1.676 0.146 0.168 CAQ LKF 17 LKF CAS CAS C 0 1 Y N N -16.504 -36.990 23.582 2.640 -0.465 0.917 CAS LKF 18 LKF CAT CAT C 0 1 Y N N -16.783 -39.183 23.612 2.312 1.115 -0.635 CAT LKF 19 LKF NAU NAU N 0 1 Y N N -16.489 -38.859 24.873 3.591 1.084 -0.371 NAU LKF 20 LKF NAR NAR N 0 1 Y N N -16.311 -37.521 24.827 3.823 0.102 0.599 NAR LKF 21 LKF CAV CAV C 0 1 N N N -15.983 -36.793 26.042 5.126 -0.252 1.169 CAV LKF 22 LKF CAW CAW C 0 1 N N S -14.735 -37.320 26.783 6.097 -0.604 0.040 CAW LKF 23 LKF CAZ CAZ C 0 1 N N N -14.835 -36.953 28.266 7.418 -1.092 0.638 CAZ LKF 24 LKF OAX OAX O 0 1 N N N -13.571 -36.743 26.168 6.337 0.556 -0.760 OAX LKF 25 LKF CAY CAY C 0 1 N N N -12.342 -37.090 26.801 6.626 0.266 -2.130 CAY LKF 26 LKF HAL1 HAL1 H 0 0 N N N -16.284 -40.236 15.863 -4.740 -1.871 1.064 HAL1 LKF 27 LKF HAL2 HAL2 H 0 0 N N N -15.855 -38.765 14.925 -3.447 -1.772 -0.160 HAL2 LKF 28 LKF HAO1 HAO1 H 0 0 N N N -17.514 -39.982 13.667 -5.076 -1.399 -1.934 HAO1 LKF 29 LKF HAO2 HAO2 H 0 0 N N N -18.574 -40.140 15.108 -5.593 -2.831 -1.010 HAO2 LKF 30 LKF HAN1 HAN1 H 0 0 N N N -19.548 -36.728 15.179 -6.261 0.675 -1.623 HAN1 LKF 31 LKF HAN2 HAN2 H 0 0 N N N -19.645 -38.334 15.978 -7.623 0.723 -0.476 HAN2 LKF 32 LKF HAM1 HAM1 H 0 0 N N N -17.204 -36.495 15.851 -5.510 1.839 0.383 HAM1 LKF 33 LKF HAM2 HAM2 H 0 0 N N N -18.219 -36.834 17.294 -6.106 0.520 1.423 HAM2 LKF 34 LKF HAJ HAJ H 0 1 N N N -13.757 -40.189 19.119 -2.066 3.827 0.312 HAJ LKF 35 LKF HAI HAI H 0 1 N N N -14.613 -39.461 21.242 0.068 2.695 0.248 HAI LKF 36 LKF HAP1 HAP1 H 0 0 N N N -20.038 -36.385 20.649 0.556 -3.012 -0.875 HAP1 LKF 37 LKF HAP2 HAP2 H 0 0 N N N -19.836 -37.387 22.126 1.357 -2.597 0.660 HAP2 LKF 38 LKF HAP3 HAP3 H 0 0 N N N -18.962 -35.825 21.974 -0.192 -3.473 0.673 HAP3 LKF 39 LKF HAS HAS H 0 1 N N N -16.428 -35.952 23.293 2.485 -1.258 1.634 HAS LKF 40 LKF HAT HAT H 0 1 N N N -16.973 -40.191 23.275 1.826 1.769 -1.344 HAT LKF 41 LKF HAV1 HAV1 H 0 0 N N N -15.806 -35.741 25.776 5.517 0.594 1.735 HAV1 LKF 42 LKF HAV2 HAV2 H 0 0 N N N -16.842 -36.859 26.725 5.012 -1.110 1.831 HAV2 LKF 43 LKF HAW HAW H 0 1 N N N -14.707 -38.416 26.690 5.666 -1.390 -0.579 HAW LKF 44 LKF HAZ1 HAZ1 H 0 0 N N N -13.947 -37.327 28.797 7.850 -0.306 1.257 HAZ1 LKF 45 LKF HAZ2 HAZ2 H 0 0 N N N -14.891 -35.859 28.370 7.235 -1.976 1.249 HAZ2 LKF 46 LKF HAZ3 HAZ3 H 0 0 N N N -15.739 -37.409 28.696 8.110 -1.343 -0.166 HAZ3 LKF 47 LKF HAY1 HAY1 H 0 0 N N N -11.507 -36.609 26.270 7.518 -0.356 -2.189 HAY1 LKF 48 LKF HAY2 HAY2 H 0 0 N N N -12.358 -36.747 27.846 5.783 -0.263 -2.575 HAY2 LKF 49 LKF HAY3 HAY3 H 0 0 N N N -12.212 -38.182 26.776 6.795 1.198 -2.670 HAY3 LKF 50 # 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 LKF CAL CAO SING N N 1 LKF CAL NAH SING N N 2 LKF CAO OAK SING N N 3 LKF OAK CAN SING N N 4 LKF CAN CAM SING N N 5 LKF CAM NAH SING N N 6 LKF NAH CAC SING N N 7 LKF CAC NAF DOUB Y N 8 LKF CAC CAA SING Y N 9 LKF NAF CAJ SING Y N 10 LKF CAJ CAI DOUB Y N 11 LKF CAI NAB SING Y N 12 LKF NAB CAA SING Y N 13 LKF NAB CAE SING Y N 14 LKF CAA NAD DOUB Y N 15 LKF NAD CAG SING Y N 16 LKF CAG CAP SING N N 17 LKF CAG CAE DOUB Y N 18 LKF CAE CAQ SING N N 19 LKF CAQ CAS DOUB Y N 20 LKF CAQ CAT SING Y N 21 LKF CAS NAR SING Y N 22 LKF CAT NAU DOUB Y N 23 LKF NAU NAR SING Y N 24 LKF NAR CAV SING N N 25 LKF CAV CAW SING N N 26 LKF CAW CAZ SING N N 27 LKF CAW OAX SING N N 28 LKF OAX CAY SING N N 29 LKF CAL HAL1 SING N N 30 LKF CAL HAL2 SING N N 31 LKF CAO HAO1 SING N N 32 LKF CAO HAO2 SING N N 33 LKF CAN HAN1 SING N N 34 LKF CAN HAN2 SING N N 35 LKF CAM HAM1 SING N N 36 LKF CAM HAM2 SING N N 37 LKF CAJ HAJ SING N N 38 LKF CAI HAI SING N N 39 LKF CAP HAP1 SING N N 40 LKF CAP HAP2 SING N N 41 LKF CAP HAP3 SING N N 42 LKF CAS HAS SING N N 43 LKF CAT HAT SING N N 44 LKF CAV HAV1 SING N N 45 LKF CAV HAV2 SING N N 46 LKF CAW HAW SING N N 47 LKF CAZ HAZ1 SING N N 48 LKF CAZ HAZ2 SING N N 49 LKF CAZ HAZ3 SING N N 50 LKF CAY HAY1 SING N N 51 LKF CAY HAY2 SING N N 52 LKF CAY HAY3 SING N N 53 # 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 LKF SMILES ACDLabs 12.01 "n2ccn4c(c1cn(nc1)CC(OC)C)c(nc4c2N3CCOCC3)C" LKF InChI InChI 1.03 "InChI=1S/C18H24N6O2/c1-13(25-3)11-23-12-15(10-20-23)16-14(2)21-18-17(19-4-5-24(16)18)22-6-8-26-9-7-22/h4-5,10,12-13H,6-9,11H2,1-3H3/t13-/m0/s1" LKF InChIKey InChI 1.03 DPAWKOUFAHFNNS-ZDUSSCGKSA-N LKF SMILES_CANONICAL CACTVS 3.385 "CO[C@@H](C)Cn1cc(cn1)c2n3ccnc(N4CCOCC4)c3nc2C" LKF SMILES CACTVS 3.385 "CO[CH](C)Cn1cc(cn1)c2n3ccnc(N4CCOCC4)c3nc2C" LKF SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c(n2ccnc(c2n1)N3CCOCC3)c4cnn(c4)C[C@H](C)OC" LKF SMILES "OpenEye OEToolkits" 1.9.2 "Cc1c(n2ccnc(c2n1)N3CCOCC3)c4cnn(c4)CC(C)OC" # 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 LKF "SYSTEMATIC NAME" ACDLabs 12.01 "3-{1-[(2S)-2-methoxypropyl]-1H-pyrazol-4-yl}-2-methyl-8-(morpholin-4-yl)imidazo[1,2-a]pyrazine" LKF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[3-[1-[(2S)-2-methoxypropyl]pyrazol-4-yl]-2-methyl-imidazo[1,2-a]pyrazin-8-yl]morpholine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LKF "Create component" 2012-09-28 EBI LKF "Initial release" 2013-10-16 RCSB LKF "Modify descriptor" 2014-09-05 RCSB #