data_JVP # _chem_comp.id JVP _chem_comp.name "5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazole-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H20 F2 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-04 _chem_comp.pdbx_modified_date 2019-01-25 _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 438.430 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JVP _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 6MNY _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 JVP C4 C1 C 0 1 Y N N 6.629 8.972 6.456 2.293 0.288 1.247 C4 JVP 1 JVP C7 C2 C 0 1 Y N N 3.143 10.187 7.107 -1.214 1.050 0.134 C7 JVP 2 JVP C6 C3 C 0 1 Y N N 4.499 10.122 6.616 0.266 1.048 0.208 C6 JVP 3 JVP C9 C4 C 0 1 Y N N 0.980 10.270 7.443 -3.379 1.722 -0.177 C9 JVP 4 JVP C13 C5 C 0 1 N N N 1.864 11.339 10.916 -4.544 -0.931 1.840 C13 JVP 5 JVP C21 C6 C 0 1 N N N 1.570 10.232 5.012 -1.626 3.534 -0.606 C21 JVP 6 JVP C8 C7 C 0 1 Y N N 1.908 10.221 6.423 -2.067 2.184 -0.240 C8 JVP 7 JVP C18 C8 C 0 1 N N N 0.774 7.823 12.772 -6.361 -2.957 -1.245 C18 JVP 8 JVP C26 C9 C 0 1 Y N N 8.262 7.913 4.076 4.340 -1.199 -0.386 C26 JVP 9 JVP C1 C10 C 0 1 Y N N 5.025 11.176 5.875 1.012 1.808 -0.692 C1 JVP 10 JVP C2 C11 C 0 1 Y N N 6.343 11.135 5.416 2.389 1.796 -0.627 C2 JVP 11 JVP C3 C12 C 0 1 Y N N 7.148 10.037 5.703 3.033 1.041 0.345 C3 JVP 12 JVP C5 C13 C 0 1 Y N N 5.306 9.017 6.910 0.916 0.287 1.180 C5 JVP 13 JVP N10 N1 N 0 1 Y N N 1.661 10.275 8.623 -3.337 0.430 0.205 N10 JVP 14 JVP N11 N2 N 0 1 Y N N 2.987 10.215 8.434 -2.008 0.036 0.384 N11 JVP 15 JVP C12 C14 C 0 1 N N R 1.137 10.294 10.049 -4.506 -0.432 0.394 C12 JVP 16 JVP C14 C15 C 0 1 N N N 1.580 11.135 12.403 -5.783 -1.805 2.048 C14 JVP 17 JVP C15 C16 C 0 1 N N N 2.142 9.805 12.854 -5.706 -3.021 1.119 C15 JVP 18 JVP N16 N3 N 0 1 N N N 1.417 8.761 12.098 -5.523 -2.551 -0.261 N16 JVP 19 JVP C17 C17 C 0 1 N N N 1.286 8.866 10.608 -4.415 -1.632 -0.553 C17 JVP 20 JVP N19 N4 N 0 1 N N N -0.189 8.081 13.638 -7.064 -3.298 -2.071 N19 JVP 21 JVP N20 N5 N 0 1 N N N -0.367 10.317 7.438 -4.516 2.456 -0.447 N20 JVP 22 JVP O22 O1 O 0 1 N N N 0.439 10.553 4.667 -1.389 3.802 -1.770 O22 JVP 23 JVP N23 N6 N 0 1 N N N 2.592 9.871 4.140 -1.483 4.477 0.345 N23 JVP 24 JVP O24 O2 O 0 1 N N N 8.443 10.101 5.204 4.390 1.041 0.414 O24 JVP 25 JVP C25 C18 C 0 1 Y N N 9.008 8.948 4.674 5.044 -0.111 0.107 C25 JVP 26 JVP C27 C19 C 0 1 Y N N 8.919 6.779 3.587 5.005 -2.371 -0.693 C27 JVP 27 JVP C28 C20 C 0 1 Y N N 10.311 6.689 3.693 6.374 -2.461 -0.508 C28 JVP 28 JVP C29 C21 C 0 1 Y N N 11.060 7.723 4.251 7.080 -1.376 -0.015 C29 JVP 29 JVP C30 C22 C 0 1 Y N N 10.406 8.857 4.730 6.419 -0.200 0.287 C30 JVP 30 JVP F31 F1 F 0 1 N N N 11.143 9.833 5.280 7.108 0.859 0.767 F31 JVP 31 JVP F32 F2 F 0 1 N N N 10.947 5.602 3.249 7.021 -3.608 -0.808 F32 JVP 32 JVP HC4 H1 H 0 1 N N N 7.250 8.119 6.685 2.797 -0.301 1.999 HC4 JVP 33 JVP H13A H2 H 0 0 N N N 2.947 11.253 10.745 -3.648 -1.516 2.046 H13A JVP 34 JVP H13B H3 H 0 0 N N N 1.525 12.344 10.623 -4.584 -0.077 2.518 H13B JVP 35 JVP HC26 H6 H 0 0 N N N 7.188 7.995 3.996 3.271 -1.132 -0.527 HC26 JVP 36 JVP HC1 H7 H 0 1 N N N 4.408 12.034 5.653 0.512 2.398 -1.446 HC1 JVP 37 JVP HC2 H8 H 0 1 N N N 6.738 11.957 4.837 2.967 2.381 -1.327 HC2 JVP 38 JVP HC5 H9 H 0 1 N N N 4.907 8.197 7.489 0.341 -0.302 1.879 HC5 JVP 39 JVP HC12 H10 H 0 0 N N N 0.067 10.547 10.026 -5.413 0.133 0.180 HC12 JVP 40 JVP H14B H11 H 0 0 N N N 2.051 11.945 12.979 -5.822 -2.141 3.084 H14B JVP 41 JVP H14A H12 H 0 0 N N N 0.493 11.149 12.572 -6.678 -1.227 1.818 H14A JVP 42 JVP H15A H13 H 0 0 N N N 1.981 9.672 13.934 -4.862 -3.647 1.406 H15A JVP 43 JVP H15B H14 H 0 0 N N N 3.219 9.754 12.634 -6.630 -3.595 1.192 H15B JVP 44 JVP H17B H16 H 0 0 N N N 0.399 8.290 10.305 -4.487 -1.289 -1.586 H17B JVP 45 JVP H17A H17 H 0 0 N N N 2.184 8.419 10.157 -3.465 -2.146 -0.403 H17A JVP 46 JVP H20A H21 H 0 0 N N N -0.704 10.344 8.379 -5.390 2.043 -0.367 H20A JVP 47 JVP H20B H22 H 0 0 N N N -0.670 11.137 6.952 -4.441 3.384 -0.716 H20B JVP 48 JVP H23B H23 H 0 0 N N N 2.428 9.862 3.154 -1.672 4.264 1.273 H23B JVP 49 JVP H23A H24 H 0 0 N N N 3.491 9.621 4.500 -1.191 5.370 0.103 H23A JVP 50 JVP HC27 H25 H 0 0 N N N 8.356 5.979 3.131 4.456 -3.218 -1.076 HC27 JVP 51 JVP HC29 H26 H 0 0 N N N 12.136 7.647 4.312 8.148 -1.448 0.129 HC29 JVP 52 # 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 JVP F32 C28 SING N N 1 JVP C27 C28 DOUB Y N 2 JVP C27 C26 SING Y N 3 JVP C28 C29 SING Y N 4 JVP C26 C25 DOUB Y N 5 JVP N23 C21 SING N N 6 JVP C29 C30 DOUB Y N 7 JVP O22 C21 DOUB N N 8 JVP C25 C30 SING Y N 9 JVP C25 O24 SING N N 10 JVP C30 F31 SING N N 11 JVP C21 C8 SING N N 12 JVP O24 C3 SING N N 13 JVP C2 C3 DOUB Y N 14 JVP C2 C1 SING Y N 15 JVP C3 C4 SING Y N 16 JVP C1 C6 DOUB Y N 17 JVP C8 C7 SING Y N 18 JVP C8 C9 DOUB Y N 19 JVP C4 C5 DOUB Y N 20 JVP C6 C5 SING Y N 21 JVP C6 C7 SING N N 22 JVP C7 N11 DOUB Y N 23 JVP N20 C9 SING N N 24 JVP C9 N10 SING Y N 25 JVP N11 N10 SING Y N 26 JVP N10 C12 SING N N 27 JVP C12 C17 SING N N 28 JVP C12 C13 SING N N 29 JVP C17 N16 SING N N 30 JVP C13 C14 SING N N 31 JVP N16 C18 SING N N 32 JVP N16 C15 SING N N 33 JVP C14 C15 SING N N 34 JVP C18 N19 TRIP N N 35 JVP C4 HC4 SING N N 36 JVP C13 H13A SING N N 37 JVP C13 H13B SING N N 38 JVP C26 HC26 SING N N 39 JVP C1 HC1 SING N N 40 JVP C2 HC2 SING N N 41 JVP C5 HC5 SING N N 42 JVP C12 HC12 SING N N 43 JVP C14 H14B SING N N 44 JVP C14 H14A SING N N 45 JVP C15 H15A SING N N 46 JVP C15 H15B SING N N 47 JVP C17 H17B SING N N 48 JVP C17 H17A SING N N 49 JVP N20 H20A SING N N 50 JVP N20 H20B SING N N 51 JVP N23 H23B SING N N 52 JVP N23 H23A SING N N 53 JVP C27 HC27 SING N N 54 JVP C29 HC29 SING N N 55 # 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 JVP SMILES ACDLabs 12.01 "c3cc(c1nn(c(c1C(=O)N)N)C2CCCN(C#N)C2)ccc3Oc4ccc(cc4F)F" JVP InChI InChI 1.03 "InChI=1S/C22H20F2N6O2/c23-14-5-8-18(17(24)10-14)32-16-6-3-13(4-7-16)20-19(22(27)31)21(26)30(28-20)15-2-1-9-29(11-15)12-25/h3-8,10,15H,1-2,9,11,26H2,(H2,27,31)/t15-/m1/s1" JVP InChIKey InChI 1.03 SQFDBQCBXUWICP-OAHLLOKOSA-N JVP SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1c(N)n(nc1c2ccc(Oc3ccc(F)cc3F)cc2)[C@@H]4CCCN(C4)C#N" JVP SMILES CACTVS 3.385 "NC(=O)c1c(N)n(nc1c2ccc(Oc3ccc(F)cc3F)cc2)[CH]4CCCN(C4)C#N" JVP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2c(c(n(n2)[C@@H]3CCCN(C3)C#N)N)C(=O)N)Oc4ccc(cc4F)F" JVP SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2c(c(n(n2)C3CCCN(C3)C#N)N)C(=O)N)Oc4ccc(cc4F)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 JVP "SYSTEMATIC NAME" ACDLabs 12.01 "5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazole-4-carboxamide" JVP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-azanyl-3-[4-[2,4-bis(fluoranyl)phenoxy]phenyl]-1-[(3~{R})-1-cyanopiperidin-3-yl]pyrazole-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 JVP "Create component" 2018-10-04 RCSB JVP "Initial release" 2019-01-30 RCSB #