data_9RV # _chem_comp.id 9RV _chem_comp.name "N-({3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazol-1-yl]phenyl}methyl)pentanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H23 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-06 _chem_comp.pdbx_modified_date 2017-06-16 _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 389.450 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9RV _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 5PB6 _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 9RV N3 N1 N 0 1 Y N N 8.085 39.777 22.271 -0.738 -1.097 0.510 N3 9RV 1 9RV C4 C1 C 0 1 Y N N 8.672 37.888 25.312 -4.123 0.247 0.386 C4 9RV 2 9RV C7 C2 C 0 1 Y N N 7.680 40.122 24.419 -2.168 -0.289 1.979 C7 9RV 3 9RV C8 C3 C 0 1 Y N N 8.372 37.952 26.638 -4.451 0.984 -0.705 C8 9RV 4 9RV C10 C4 C 0 1 Y N N 8.903 36.729 27.240 -5.885 1.253 -0.620 C10 9RV 5 9RV C13 C5 C 0 1 Y N N 6.923 40.422 20.259 1.668 -1.319 0.519 C13 9RV 6 9RV C20 C6 C 0 1 Y N N 8.935 36.197 28.529 -6.802 1.941 -1.413 C20 9RV 7 9RV C21 C7 C 0 1 N N N 5.691 41.103 18.165 4.162 -1.504 0.577 C21 9RV 8 9RV C22 C8 C 0 1 Y N N 9.214 39.668 20.142 0.361 -2.552 -1.076 C22 9RV 9 9RV C24 C9 C 0 1 Y N N 9.204 39.853 18.776 1.517 -3.104 -1.593 C24 9RV 10 9RV C26 C10 C 0 1 Y N N 8.059 40.314 18.152 2.746 -2.757 -1.064 C26 9RV 11 9RV C28 C11 C 0 1 N N N 4.372 42.455 22.923 8.359 2.976 -0.630 C28 9RV 12 9RV C1 C12 C 0 1 Y N N 8.329 38.873 24.272 -2.766 -0.249 0.703 C1 9RV 13 9RV C2 C13 C 0 1 Y N N 8.566 38.691 22.923 -1.849 -0.761 -0.198 C2 9RV 14 9RV N5 N2 N 0 1 Y N N 7.552 40.656 23.231 -0.969 -0.791 1.856 N5 9RV 15 9RV N6 N3 N 0 1 Y N N 9.330 36.711 25.043 -5.244 0.037 1.155 N6 9RV 16 9RV C9 C14 C 0 1 Y N N 8.079 39.961 20.885 0.433 -1.657 -0.017 C9 9RV 17 9RV C11 C15 C 0 1 Y N N 9.488 35.987 26.190 -6.332 0.632 0.566 C11 9RV 18 9RV C12 C16 C 0 1 N N N 4.729 42.760 19.676 5.892 0.176 0.230 C12 9RV 19 9RV N14 N4 N 0 1 N N N 4.651 41.541 19.102 4.696 -0.333 -0.123 N14 9RV 20 9RV O15 O1 O 0 1 N N N 9.171 37.617 22.376 -2.024 -0.900 -1.535 O15 9RV 21 9RV N16 N5 N 0 1 Y N N 9.498 35.027 28.750 -8.068 2.007 -1.054 N16 9RV 22 9RV O17 O2 O 0 1 N N N 5.665 43.492 19.419 6.528 -0.335 1.128 O17 9RV 23 9RV C18 C17 C 0 1 Y N N 10.083 34.760 26.488 -7.681 0.737 0.893 C18 9RV 24 9RV C19 C18 C 0 1 Y N N 6.919 40.605 18.887 2.821 -1.870 -0.005 C19 9RV 25 9RV C23 C19 C 0 1 Y N N 10.063 34.313 27.790 -8.518 1.436 0.050 C23 9RV 26 9RV C25 C20 C 0 1 N N N 3.650 43.203 20.634 6.441 1.381 -0.490 C25 9RV 27 9RV C27 C21 C 0 1 N N N 4.272 43.645 21.963 7.802 1.753 0.101 C27 9RV 28 9RV C29 C22 C 0 1 N N N 3.006 42.198 23.566 9.721 3.347 -0.039 C29 9RV 29 9RV H1 H1 H 0 1 N N N 7.348 40.558 25.349 -2.623 0.040 2.902 H1 9RV 30 9RV H2 H2 H 0 1 N N N 7.846 38.748 27.145 -3.781 1.310 -1.487 H2 9RV 31 9RV H3 H3 H 0 1 N N N 6.037 40.635 20.839 1.728 -0.624 1.343 H3 9RV 32 9RV H4 H4 H 0 1 N N N 8.497 36.746 29.349 -6.475 2.421 -2.323 H4 9RV 33 9RV H5 H5 H 0 1 N N N 5.974 41.951 17.524 4.850 -2.342 0.460 H5 9RV 34 9RV H6 H6 H 0 1 N N N 5.290 40.290 17.542 4.048 -1.273 1.636 H6 9RV 35 9RV H7 H7 H 0 1 N N N 10.102 39.296 20.632 -0.599 -2.816 -1.496 H7 9RV 36 9RV H8 H8 H 0 1 N N N 10.088 39.638 18.194 1.461 -3.800 -2.417 H8 9RV 37 9RV H9 H9 H 0 1 N N N 8.052 40.449 17.080 3.649 -3.189 -1.469 H9 9RV 38 9RV H10 H10 H 0 1 N N N 4.689 41.561 22.366 8.474 2.745 -1.689 H10 9RV 39 9RV H11 H11 H 0 1 N N N 5.110 42.679 23.708 7.672 3.813 -0.513 H11 9RV 40 9RV H13 H13 H 0 1 N N N 9.647 36.426 24.138 -5.264 -0.463 1.986 H13 9RV 41 9RV H14 H14 H 0 1 N N N 3.884 40.936 19.316 4.187 0.076 -0.841 H14 9RV 42 9RV H15 H15 H 0 1 N N N 10.550 34.172 25.712 -8.064 0.282 1.795 H15 9RV 43 9RV H16 H16 H 0 1 N N N 10.516 33.363 28.032 -9.566 1.521 0.299 H16 9RV 44 9RV H17 H17 H 0 1 N N N 3.097 44.046 20.194 6.555 1.151 -1.549 H17 9RV 45 9RV H18 H18 H 0 1 N N N 2.960 42.366 20.816 5.753 2.219 -0.373 H18 9RV 46 9RV H19 H19 H 0 1 N N N 5.279 44.047 21.777 8.490 0.915 -0.016 H19 9RV 47 9RV H20 H20 H 0 1 N N N 3.643 44.426 22.416 7.688 1.983 1.160 H20 9RV 48 9RV H21 H21 H 0 1 N N N 3.079 41.344 24.255 9.606 3.578 1.020 H21 9RV 49 9RV H22 H22 H 0 1 N N N 2.689 43.092 24.123 10.408 2.510 -0.157 H22 9RV 50 9RV H23 H23 H 0 1 N N N 2.268 41.974 22.782 10.118 4.219 -0.560 H23 9RV 51 9RV H12 H12 H 0 1 N N N 9.408 37.003 23.061 -2.402 -1.751 -1.796 H12 9RV 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 9RV C26 C24 DOUB Y N 1 9RV C26 C19 SING Y N 2 9RV C21 C19 SING N N 3 9RV C21 N14 SING N N 4 9RV C24 C22 SING Y N 5 9RV C19 C13 DOUB Y N 6 9RV N14 C12 SING N N 7 9RV O17 C12 DOUB N N 8 9RV C12 C25 SING N N 9 9RV C22 C9 DOUB Y N 10 9RV C13 C9 SING Y N 11 9RV C25 C27 SING N N 12 9RV C9 N3 SING N N 13 9RV C27 C28 SING N N 14 9RV N3 C2 SING Y N 15 9RV N3 N5 SING Y N 16 9RV O15 C2 SING N N 17 9RV C28 C29 SING N N 18 9RV C2 C1 DOUB Y N 19 9RV N5 C7 DOUB Y N 20 9RV C1 C7 SING Y N 21 9RV C1 C4 SING N N 22 9RV N6 C4 SING Y N 23 9RV N6 C11 SING Y N 24 9RV C4 C8 DOUB Y N 25 9RV C11 C18 DOUB Y N 26 9RV C11 C10 SING Y N 27 9RV C18 C23 SING Y N 28 9RV C8 C10 SING Y N 29 9RV C10 C20 DOUB Y N 30 9RV C23 N16 DOUB Y N 31 9RV C20 N16 SING Y N 32 9RV C7 H1 SING N N 33 9RV C8 H2 SING N N 34 9RV C13 H3 SING N N 35 9RV C20 H4 SING N N 36 9RV C21 H5 SING N N 37 9RV C21 H6 SING N N 38 9RV C22 H7 SING N N 39 9RV C24 H8 SING N N 40 9RV C26 H9 SING N N 41 9RV C28 H10 SING N N 42 9RV C28 H11 SING N N 43 9RV N6 H13 SING N N 44 9RV N14 H14 SING N N 45 9RV C18 H15 SING N N 46 9RV C23 H16 SING N N 47 9RV C25 H17 SING N N 48 9RV C25 H18 SING N N 49 9RV C27 H19 SING N N 50 9RV C27 H20 SING N N 51 9RV C29 H21 SING N N 52 9RV C29 H22 SING N N 53 9RV C29 H23 SING N N 54 9RV O15 H12 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 9RV SMILES ACDLabs 12.01 "n3(c(c(c2cc1cnccc1n2)cn3)O)c4cc(CNC(CCCC)=O)ccc4" 9RV InChI InChI 1.03 "InChI=1S/C22H23N5O2/c1-2-3-7-21(28)24-12-15-5-4-6-17(10-15)27-22(29)18(14-25-27)20-11-16-13-23-9-8-19(16)26-20/h4-6,8-11,13-14,26,29H,2-3,7,12H2,1H3,(H,24,28)" 9RV InChIKey InChI 1.03 QHVJCCLHYRIBOU-UHFFFAOYSA-N 9RV SMILES_CANONICAL CACTVS 3.385 "CCCCC(=O)NCc1cccc(c1)n2ncc(c2O)c3[nH]c4ccncc4c3" 9RV SMILES CACTVS 3.385 "CCCCC(=O)NCc1cccc(c1)n2ncc(c2O)c3[nH]c4ccncc4c3" 9RV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCC(=O)NCc1cccc(c1)n2c(c(cn2)c3cc4cnccc4[nH]3)O" 9RV SMILES "OpenEye OEToolkits" 1.7.6 "CCCCC(=O)NCc1cccc(c1)n2c(c(cn2)c3cc4cnccc4[nH]3)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 9RV "SYSTEMATIC NAME" ACDLabs 12.01 "N-({3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazol-1-yl]phenyl}methyl)pentanamide" 9RV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[[3-[5-oxidanyl-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]pentanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9RV "Create component" 2017-06-06 RCSB 9RV "Initial release" 2017-06-21 RCSB #