data_JFT # _chem_comp.id JFT _chem_comp.name "3-azanyl-5-[3-chloranyl-1-(pyridin-3-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H13 Cl 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 2019-09-13 _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 348.789 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JFT _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 6QR1 _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 JFT C13 C1 C 0 1 Y N N -22.075 20.491 -11.495 0.317 -0.023 0.848 C13 JFT 1 JFT C15 C2 C 0 1 Y N N -20.481 18.749 -12.291 2.789 -0.012 0.610 C15 JFT 2 JFT C20 C3 C 0 1 Y N N -19.913 17.457 -12.465 3.813 0.047 -0.335 C20 JFT 3 JFT C21 C4 C 0 1 N N N -20.561 16.095 -12.509 3.795 -0.524 -1.648 C21 JFT 4 JFT C24 C5 C 0 1 Y N N -24.060 18.556 -10.997 0.213 -2.582 -0.270 C24 JFT 5 JFT C02 C6 C 0 1 Y N N -25.390 20.648 -10.135 -2.379 -2.315 0.111 C02 JFT 6 JFT C03 C7 C 0 1 Y N N -25.049 22.029 -10.072 -3.067 -1.281 0.624 C03 JFT 7 JFT C05 C8 C 0 1 N N N -23.036 23.365 -10.665 -2.602 1.001 1.574 C05 JFT 8 JFT C06 C9 C 0 1 Y N N -22.154 23.495 -9.424 -2.743 2.038 0.490 C06 JFT 9 JFT C07 C10 C 0 1 Y N N -22.567 22.990 -8.166 -3.960 2.226 -0.148 C07 JFT 10 JFT C08 C11 C 0 1 Y N N -21.707 23.140 -7.057 -4.043 3.191 -1.140 C08 JFT 11 JFT C09 C12 C 0 1 Y N N -20.465 23.780 -7.247 -2.918 3.929 -1.457 C09 JFT 12 JFT C11 C13 C 0 1 Y N N -20.891 24.121 -9.500 -1.663 2.818 0.123 C11 JFT 13 JFT C12 C14 C 0 1 Y N N -23.319 20.890 -10.935 -0.910 -0.650 0.692 C12 JFT 14 JFT C14 C15 C 0 1 Y N N -21.869 19.142 -11.837 1.480 -0.675 0.446 C14 JFT 15 JFT C18 C16 C 0 1 Y N N -18.581 17.655 -12.697 4.875 0.779 0.250 C18 JFT 16 JFT C23 C17 C 0 1 Y N N -22.833 18.164 -11.545 1.415 -1.959 -0.114 C23 JFT 17 JFT C25 C18 C 0 1 Y N N -24.290 19.930 -10.695 -0.963 -1.942 0.134 C25 JFT 18 JFT N04 N1 N 0 1 Y N N -23.804 22.143 -10.551 -2.206 -0.278 0.979 N04 JFT 19 JFT N10 N2 N 0 1 Y N N -20.110 24.241 -8.440 -1.777 3.723 -0.829 N10 JFT 20 JFT N16 N3 N 0 1 Y N N -19.463 19.642 -12.299 3.224 0.652 1.712 N16 JFT 21 JFT N17 N4 N 0 1 Y N N -18.328 18.970 -12.596 4.513 1.134 1.457 N17 JFT 22 JFT N19 N5 N 0 1 N N N -17.611 16.611 -12.990 6.096 1.077 -0.358 N19 JFT 23 JFT N22 N6 N 0 1 N N N -20.996 15.055 -12.552 3.780 -0.978 -2.690 N22 JFT 24 JFT CL1 CL1 CL 0 0 N N N -26.844 19.872 -9.634 -3.043 -3.808 -0.475 CL1 JFT 25 JFT H1 H1 H 0 1 N N N -21.293 21.218 -11.657 0.370 0.968 1.275 H1 JFT 26 JFT H2 H2 H 0 1 N N N -24.828 17.822 -10.804 0.170 -3.572 -0.698 H2 JFT 27 JFT H3 H3 H 0 1 N N N -25.675 22.831 -9.708 -4.140 -1.247 0.739 H3 JFT 28 JFT H4 H4 H 0 1 N N N -22.407 23.326 -11.566 -1.842 1.321 2.286 H4 JFT 29 JFT H5 H5 H 0 1 N N N -23.716 24.227 -10.730 -3.555 0.882 2.089 H5 JFT 30 JFT H6 H6 H 0 1 N N N -23.523 22.499 -8.058 -4.822 1.634 0.121 H6 JFT 31 JFT H7 H7 H 0 1 N N N -21.994 22.772 -6.083 -4.974 3.365 -1.658 H7 JFT 32 JFT H8 H8 H 0 1 N N N -19.793 23.897 -6.410 -2.974 4.683 -2.229 H8 JFT 33 JFT H9 H9 H 0 1 N N N -20.554 24.512 -10.449 -0.713 2.681 0.618 H9 JFT 34 JFT H10 H10 H 0 1 N N N -22.630 17.121 -11.741 2.322 -2.457 -0.422 H10 JFT 35 JFT H11 H11 H 0 1 N N N -19.537 20.623 -12.118 2.726 0.774 2.535 H11 JFT 36 JFT H12 H12 H 0 1 N N N -16.706 17.020 -13.109 6.764 1.590 0.122 H12 JFT 37 JFT H13 H13 H 0 1 N N N -17.585 15.958 -12.233 6.276 0.770 -1.260 H13 JFT 38 # # 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 JFT N19 C18 SING N N 1 JFT C18 N17 DOUB Y N 2 JFT C18 C20 SING Y N 3 JFT N17 N16 SING Y N 4 JFT N22 C21 TRIP N N 5 JFT C21 C20 SING N N 6 JFT C20 C15 DOUB Y N 7 JFT N16 C15 SING Y N 8 JFT C15 C14 SING N N 9 JFT C14 C23 DOUB Y N 10 JFT C14 C13 SING Y N 11 JFT C23 C24 SING Y N 12 JFT C13 C12 DOUB Y N 13 JFT C24 C25 DOUB Y N 14 JFT C12 C25 SING Y N 15 JFT C12 N04 SING Y N 16 JFT C25 C02 SING Y N 17 JFT C05 N04 SING N N 18 JFT C05 C06 SING N N 19 JFT N04 C03 SING Y N 20 JFT C02 C03 DOUB Y N 21 JFT C02 CL1 SING N N 22 JFT C11 C06 DOUB Y N 23 JFT C11 N10 SING Y N 24 JFT C06 C07 SING Y N 25 JFT N10 C09 DOUB Y N 26 JFT C07 C08 DOUB Y N 27 JFT C09 C08 SING Y N 28 JFT C13 H1 SING N N 29 JFT C24 H2 SING N N 30 JFT C03 H3 SING N N 31 JFT C05 H4 SING N N 32 JFT C05 H5 SING N N 33 JFT C07 H6 SING N N 34 JFT C08 H7 SING N N 35 JFT C09 H8 SING N N 36 JFT C11 H9 SING N N 37 JFT C23 H10 SING N N 38 JFT N16 H11 SING N N 39 JFT N19 H12 SING N N 40 JFT N19 H13 SING N N 41 # # 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 JFT InChI InChI 1.03 "InChI=1S/C18H13ClN6/c19-15-10-25(9-11-2-1-5-22-8-11)16-6-12(3-4-13(15)16)17-14(7-20)18(21)24-23-17/h1-6,8,10H,9H2,(H3,21,23,24)" JFT InChIKey InChI 1.03 AJLPROLDTQRMOM-UHFFFAOYSA-N JFT SMILES_CANONICAL CACTVS 3.385 "Nc1n[nH]c(c2ccc3c(Cl)cn(Cc4cccnc4)c3c2)c1C#N" JFT SMILES CACTVS 3.385 "Nc1n[nH]c(c2ccc3c(Cl)cn(Cc4cccnc4)c3c2)c1C#N" JFT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cnc1)Cn2cc(c3c2cc(cc3)c4c(c(n[nH]4)N)C#N)Cl" JFT SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cnc1)Cn2cc(c3c2cc(cc3)c4c(c(n[nH]4)N)C#N)Cl" # _pdbx_chem_comp_identifier.comp_id JFT _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 "3-azanyl-5-[3-chloranyl-1-(pyridin-3-ylmethyl)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 JFT "Create component" 2019-02-19 RCSB JFT "Initial release" 2019-09-18 RCSB ##