data_JCK # _chem_comp.id JCK _chem_comp.name "5-azanyl-3-[1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H24 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-19 _chem_comp.pdbx_modified_date 2020-03-13 _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 396.488 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JCK _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 6QR6 _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 JCK C10 C1 C 0 1 Y N N -24.429 -18.705 11.393 3.356 2.352 1.233 C10 JCK 1 JCK C13 C2 C 0 1 Y N N -25.342 -22.185 10.661 0.515 4.026 -0.307 C13 JCK 2 JCK C15 C3 C 0 1 N N N -23.268 -23.456 11.082 -0.566 2.253 -1.726 C15 JCK 3 JCK C17 C4 C 0 1 Y N N -22.681 -23.274 8.553 -2.760 2.338 -0.524 C17 JCK 4 JCK C20 C5 C 0 1 N N N -19.941 -25.070 6.489 -4.815 -0.275 1.265 C20 JCK 5 JCK C22 C6 C 0 1 N N N -18.301 -24.859 5.393 -7.047 -1.216 1.067 C22 JCK 6 JCK C24 C7 C 0 1 N N N -17.122 -23.304 6.766 -6.656 -2.650 -0.882 C24 JCK 7 JCK C26 C8 C 0 1 Y N N -20.607 -25.145 8.912 -2.624 -0.361 0.057 C26 JCK 8 JCK C28 C9 C 0 1 Y N N -20.187 -17.463 12.516 4.800 -1.704 0.021 C28 JCK 9 JCK N01 N1 N 0 1 N N N -17.900 -16.600 12.978 5.772 -3.963 -0.244 N01 JCK 10 JCK C02 C10 C 0 1 Y N N -18.844 -17.636 12.722 4.712 -3.082 -0.158 C02 JCK 11 JCK N03 N2 N 0 1 Y N N -18.570 -18.960 12.626 3.404 -3.400 -0.230 N03 JCK 12 JCK N04 N3 N 0 1 Y N N -19.743 -19.621 12.371 2.631 -2.243 -0.100 N04 JCK 13 JCK C05 C11 C 0 1 Y N N -20.732 -18.759 12.344 3.421 -1.206 0.058 C05 JCK 14 JCK C06 C12 C 0 1 Y N N -22.147 -19.187 11.988 2.999 0.204 0.230 C06 JCK 15 JCK C07 C13 C 0 1 Y N N -22.318 -20.533 11.716 1.875 0.675 -0.438 C07 JCK 16 JCK C08 C14 C 0 1 Y N N -23.600 -20.985 11.311 1.487 2.000 -0.282 C08 JCK 17 JCK C09 C15 C 0 1 Y N N -24.628 -20.082 11.147 2.231 2.844 0.564 C09 JCK 18 JCK C11 C16 C 0 1 Y N N -23.173 -18.256 11.801 3.734 1.053 1.066 C11 JCK 19 JCK C12 C17 C 0 1 Y N N -25.745 -20.854 10.721 1.567 4.148 0.519 C12 JCK 20 JCK N14 N4 N 0 1 Y N N -24.066 -22.244 10.996 0.452 2.749 -0.796 N14 JCK 21 JCK C16 C18 C 0 1 Y N N -22.432 -23.818 9.801 -1.676 1.593 -0.950 C16 JCK 22 JCK C18 C19 C 0 1 Y N N -21.881 -23.666 7.462 -3.776 1.734 0.192 C18 JCK 23 JCK C19 C20 C 0 1 Y N N -20.835 -24.593 7.651 -3.708 0.384 0.484 C19 JCK 24 JCK N21 N5 N 0 1 N N N -19.149 -24.268 6.062 -5.837 -0.778 0.337 N21 JCK 25 JCK C23 C21 C 0 1 N N N -16.985 -24.042 5.541 -7.626 -2.419 0.300 C23 JCK 26 JCK C25 C22 C 0 1 N N N -18.373 -23.431 7.146 -5.350 -1.975 -0.394 C25 JCK 27 JCK C27 C23 C 0 1 Y N N -21.391 -24.754 9.985 -1.611 0.242 -0.664 C27 JCK 28 JCK C29 C24 C 0 1 N N N -20.857 -16.102 12.572 5.998 -0.930 0.150 C29 JCK 29 JCK N30 N6 N 0 1 N N N -21.282 -15.073 12.629 6.948 -0.315 0.252 N30 JCK 30 JCK H1 H1 H 0 1 N N N -25.242 -18.006 11.266 3.928 3.002 1.879 H1 JCK 31 JCK H2 H2 H 0 1 N N N -25.965 -23.024 10.388 -0.178 4.817 -0.550 H2 JCK 32 JCK H3 H3 H 0 1 N N N -23.949 -24.295 11.288 -0.970 3.087 -2.300 H3 JCK 33 JCK H4 H4 H 0 1 N N N -22.566 -23.339 11.921 -0.116 1.529 -2.404 H4 JCK 34 JCK H5 H5 H 0 1 N N N -23.478 -22.558 8.417 -2.811 3.394 -0.747 H5 JCK 35 JCK H6 H6 H 0 1 N N N -20.599 -25.366 5.659 -4.408 -1.106 1.842 H6 JCK 36 JCK H7 H7 H 0 1 N N N -19.376 -25.946 6.839 -5.265 0.451 1.942 H7 JCK 37 JCK H8 H8 H 0 1 N N N -18.608 -24.899 4.338 -6.780 -1.515 2.081 H8 JCK 38 JCK H9 H9 H 0 1 N N N -18.160 -25.882 5.773 -7.777 -0.407 1.095 H9 JCK 39 JCK H10 H10 H 0 1 N N N -16.449 -23.715 7.533 -6.501 -3.715 -1.050 H10 JCK 40 JCK H11 H11 H 0 1 N N N -16.883 -22.244 6.598 -7.025 -2.167 -1.787 H11 JCK 41 JCK H12 H12 H 0 1 N N N -19.822 -25.874 9.051 -2.574 -1.417 0.280 H12 JCK 42 JCK H13 H13 H 0 1 N N N -16.990 -16.998 13.091 6.683 -3.635 -0.180 H13 JCK 43 JCK H14 H14 H 0 1 N N N -17.891 -15.960 12.210 5.606 -4.911 -0.370 H14 JCK 44 JCK H15 H15 H 0 1 N N N -17.668 -19.381 12.724 3.053 -4.296 -0.354 H15 JCK 45 JCK H16 H16 H 0 1 N N N -21.493 -21.224 11.810 1.311 0.017 -1.082 H16 JCK 46 JCK H17 H17 H 0 1 N N N -22.996 -17.204 11.970 4.605 0.677 1.580 H17 JCK 47 JCK H18 H18 H 0 1 N N N -26.729 -20.475 10.486 1.866 5.040 1.050 H18 JCK 48 JCK H19 H19 H 0 1 N N N -22.069 -23.257 6.480 -4.623 2.316 0.525 H19 JCK 49 JCK H21 H21 H 0 1 N N N -16.118 -24.717 5.595 -7.655 -3.299 0.943 H21 JCK 50 JCK H22 H22 H 0 1 N N N -16.862 -23.355 4.691 -8.625 -2.186 -0.070 H22 JCK 51 JCK H23 H23 H 0 1 N N N -18.833 -22.436 7.244 -4.801 -2.638 0.276 H23 JCK 52 JCK H24 H24 H 0 1 N N N -18.414 -23.951 8.114 -4.728 -1.683 -1.241 H24 JCK 53 JCK H25 H25 H 0 1 N N N -21.205 -25.167 10.966 -0.765 -0.340 -0.997 H25 JCK 54 # # 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 JCK C22 C23 SING N N 1 JCK C22 N21 SING N N 2 JCK C23 C24 SING N N 3 JCK N21 C20 SING N N 4 JCK N21 C25 SING N N 5 JCK C20 C19 SING N N 6 JCK C24 C25 SING N N 7 JCK C18 C19 DOUB Y N 8 JCK C18 C17 SING Y N 9 JCK C19 C26 SING Y N 10 JCK C17 C16 DOUB Y N 11 JCK C26 C27 DOUB Y N 12 JCK C16 C27 SING Y N 13 JCK C16 C15 SING N N 14 JCK C13 C12 DOUB Y N 15 JCK C13 N14 SING Y N 16 JCK C12 C09 SING Y N 17 JCK N14 C15 SING N N 18 JCK N14 C08 SING Y N 19 JCK C09 C08 DOUB Y N 20 JCK C09 C10 SING Y N 21 JCK C08 C07 SING Y N 22 JCK C10 C11 DOUB Y N 23 JCK C07 C06 DOUB Y N 24 JCK C11 C06 SING Y N 25 JCK C06 C05 SING N N 26 JCK C05 N04 DOUB Y N 27 JCK C05 C28 SING Y N 28 JCK N04 N03 SING Y N 29 JCK C28 C29 SING N N 30 JCK C28 C02 DOUB Y N 31 JCK C29 N30 TRIP N N 32 JCK N03 C02 SING Y N 33 JCK C02 N01 SING N N 34 JCK C10 H1 SING N N 35 JCK C13 H2 SING N N 36 JCK C15 H3 SING N N 37 JCK C15 H4 SING N N 38 JCK C17 H5 SING N N 39 JCK C20 H6 SING N N 40 JCK C20 H7 SING N N 41 JCK C22 H8 SING N N 42 JCK C22 H9 SING N N 43 JCK C24 H10 SING N N 44 JCK C24 H11 SING N N 45 JCK C26 H12 SING N N 46 JCK N01 H13 SING N N 47 JCK N01 H14 SING N N 48 JCK N03 H15 SING N N 49 JCK C07 H16 SING N N 50 JCK C11 H17 SING N N 51 JCK C12 H18 SING N N 52 JCK C18 H19 SING N N 53 JCK C23 H21 SING N N 54 JCK C23 H22 SING N N 55 JCK C25 H23 SING N N 56 JCK C25 H24 SING N N 57 JCK C27 H25 SING N N 58 # # 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 JCK InChI InChI 1.03 "InChI=1S/C24H24N6/c25-14-21-23(27-28-24(21)26)20-8-7-19-9-12-30(22(19)13-20)16-18-5-3-17(4-6-18)15-29-10-1-2-11-29/h3-9,12-13H,1-2,10-11,15-16H2,(H3,26,27,28)" JCK InChIKey InChI 1.03 IWWBYCSSMDZNIG-UHFFFAOYSA-N JCK SMILES_CANONICAL CACTVS 3.385 "Nc1[nH]nc(c2ccc3ccn(Cc4ccc(CN5CCCC5)cc4)c3c2)c1C#N" JCK SMILES CACTVS 3.385 "Nc1[nH]nc(c2ccc3ccn(Cc4ccc(CN5CCCC5)cc4)c3c2)c1C#N" JCK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N)CN5CCCC5" JCK SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N)CN5CCCC5" # _pdbx_chem_comp_identifier.comp_id JCK _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "5-azanyl-3-[1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JCK "Create component" 2019-02-19 RCSB JCK "Initial release" 2020-03-18 RCSB ##