data_49K # _chem_comp.id 49K _chem_comp.name "N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylethane-1,2-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H17 F N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-17 _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 248.299 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 49K _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 4Y2H _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 49K CAM C1 C 0 1 Y N N 46.497 -22.480 10.481 2.106 0.597 1.096 CAM 49K 1 49K CAN C2 C 0 1 Y N N 45.449 -22.308 9.571 3.062 -0.398 1.098 CAN 49K 2 49K CAO C3 C 0 1 Y N N 44.220 -22.904 9.833 3.225 -1.207 -0.015 CAO 49K 3 49K FAP F1 F 0 1 N N N 43.192 -22.715 8.949 4.163 -2.179 -0.008 FAP 49K 4 49K CAQ C4 C 0 1 Y N N 44.041 -23.667 10.991 2.430 -1.022 -1.135 CAQ 49K 5 49K CAR C5 C 0 1 Y N N 45.087 -23.830 11.892 1.472 -0.030 -1.147 CAR 49K 6 49K CAL C6 C 0 1 Y N N 46.345 -23.257 11.630 1.303 0.787 -0.029 CAL 49K 7 49K CAK C7 C 0 1 Y N N 47.380 -23.377 12.496 0.272 1.848 -0.034 CAK 49K 8 49K NAJ N1 N 0 1 Y N N 47.263 -23.114 13.793 0.430 3.130 0.400 NAJ 49K 9 49K NAI N2 N 0 1 Y N N 48.442 -23.283 14.351 -0.789 3.796 0.217 NAI 49K 10 49K CAH C8 C 0 1 Y N N 49.323 -23.651 13.423 -1.647 2.956 -0.305 CAH 49K 11 49K CAG C9 C 0 1 Y N N 48.659 -23.709 12.259 -1.014 1.725 -0.480 CAG 49K 12 49K CAF C10 C 0 1 N N N 49.311 -24.104 10.902 -1.638 0.481 -1.058 CAF 49K 13 49K NAB N3 N 0 1 N N N 49.481 -25.582 10.760 -2.030 -0.421 0.033 NAB 49K 14 49K CAA C11 C 0 1 N N N 48.182 -26.313 10.715 -3.107 0.167 0.841 CAA 49K 15 49K CAC C12 C 0 1 N N N 50.438 -26.005 9.666 -2.422 -1.738 -0.488 CAC 49K 16 49K CAD C13 C 0 1 N N N 50.019 -25.581 8.243 -2.582 -2.719 0.675 CAD 49K 17 49K NAE N4 N 0 1 N N N 51.090 -25.743 7.242 -2.974 -4.036 0.154 NAE 49K 18 49K H1 H1 H 0 1 N N N 47.446 -22.000 10.290 1.976 1.224 1.966 H1 49K 19 49K H2 H2 H 0 1 N N N 45.592 -21.720 8.676 3.684 -0.546 1.969 H2 49K 20 49K H3 H3 H 0 1 N N N 43.086 -24.132 11.186 2.562 -1.656 -2.000 H3 49K 21 49K H4 H4 H 0 1 N N N 44.933 -24.399 12.797 0.853 0.113 -2.020 H4 49K 22 49K H5 H5 H 0 1 N N N 46.425 -22.836 14.263 1.241 3.513 0.770 H5 49K 23 49K H6 H6 H 0 1 N N N 50.371 -23.862 13.578 -2.672 3.180 -0.560 H6 49K 24 49K H7 H7 H 0 1 N N N 50.300 -23.627 10.833 -2.519 0.752 -1.639 H7 49K 25 49K H8 H8 H 0 1 N N N 48.671 -23.742 10.084 -0.917 -0.021 -1.703 H8 49K 26 49K H10 H10 H 0 1 N N N 47.534 -25.962 11.532 -3.976 0.351 0.210 H10 49K 27 49K H11 H11 H 0 1 N N N 47.689 -26.125 9.750 -3.378 -0.522 1.641 H11 49K 28 49K H12 H12 H 0 1 N N N 48.364 -27.392 10.830 -2.765 1.108 1.272 H12 49K 29 49K H13 H13 H 0 1 N N N 50.519 -27.102 9.687 -3.368 -1.650 -1.022 H13 49K 30 49K H14 H14 H 0 1 N N N 51.421 -25.561 9.880 -1.653 -2.103 -1.168 H14 49K 31 49K H15 H15 H 0 1 N N N 49.723 -24.522 8.268 -1.636 -2.807 1.209 H15 49K 32 49K H16 H16 H 0 1 N N N 49.159 -26.195 7.936 -3.352 -2.354 1.355 H16 49K 33 49K H17 H17 H 0 1 N N N 50.756 -25.452 6.345 -2.309 -4.367 -0.529 H17 49K 34 49K H18 H18 H 0 1 N N N 51.877 -25.183 7.502 -3.086 -4.702 0.903 H18 49K 35 # 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 49K NAE CAD SING N N 1 49K CAD CAC SING N N 2 49K FAP CAO SING N N 3 49K CAN CAO DOUB Y N 4 49K CAN CAM SING Y N 5 49K CAC NAB SING N N 6 49K CAO CAQ SING Y N 7 49K CAM CAL DOUB Y N 8 49K CAA NAB SING N N 9 49K NAB CAF SING N N 10 49K CAF CAG SING N N 11 49K CAQ CAR DOUB Y N 12 49K CAL CAR SING Y N 13 49K CAL CAK SING N N 14 49K CAG CAK DOUB Y N 15 49K CAG CAH SING Y N 16 49K CAK NAJ SING Y N 17 49K CAH NAI DOUB Y N 18 49K NAJ NAI SING Y N 19 49K CAM H1 SING N N 20 49K CAN H2 SING N N 21 49K CAQ H3 SING N N 22 49K CAR H4 SING N N 23 49K NAJ H5 SING N N 24 49K CAH H6 SING N N 25 49K CAF H7 SING N N 26 49K CAF H8 SING N N 27 49K CAA H10 SING N N 28 49K CAA H11 SING N N 29 49K CAA H12 SING N N 30 49K CAC H13 SING N N 31 49K CAC H14 SING N N 32 49K CAD H15 SING N N 33 49K CAD H16 SING N N 34 49K NAE H17 SING N N 35 49K NAE H18 SING N N 36 # 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 49K SMILES ACDLabs 12.01 "Fc2ccc(c1c(cnn1)CN(C)CCN)cc2" 49K InChI InChI 1.03 "InChI=1S/C13H17FN4/c1-18(7-6-15)9-11-8-16-17-13(11)10-2-4-12(14)5-3-10/h2-5,8H,6-7,9,15H2,1H3,(H,16,17)" 49K InChIKey InChI 1.03 WJJPSVIYQWOSFK-UHFFFAOYSA-N 49K SMILES_CANONICAL CACTVS 3.385 "CN(CCN)Cc1cn[nH]c1c2ccc(F)cc2" 49K SMILES CACTVS 3.385 "CN(CCN)Cc1cn[nH]c1c2ccc(F)cc2" 49K SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN(CCN)Cc1cn[nH]c1c2ccc(cc2)F" 49K SMILES "OpenEye OEToolkits" 1.9.2 "CN(CCN)Cc1cn[nH]c1c2ccc(cc2)F" # 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 49K "SYSTEMATIC NAME" ACDLabs 12.01 "N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylethane-1,2-diamine" 49K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N'-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N'-methyl-ethane-1,2-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 49K "Create component" 2015-02-17 RCSB 49K "Initial release" 2015-04-22 RCSB #