data_7LK # _chem_comp.id 7LK _chem_comp.name "1-methyl-2-[4-(piperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H19 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-11 _chem_comp.pdbx_modified_date 2017-10-06 _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 317.388 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7LK _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 5TUR _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 7LK CAA C1 C 0 1 Y N N 25.882 47.678 3.278 5.943 0.087 -0.112 CAA 7LK 1 7LK CAB C2 C 0 1 Y N N 26.376 48.927 3.615 5.680 1.433 -0.290 CAB 7LK 2 7LK CAD C3 C 0 1 Y N N 25.659 47.371 1.946 4.876 -0.802 0.049 CAD 7LK 3 7LK CAF C4 C 0 1 Y N N 26.190 49.385 -0.810 1.374 0.169 0.034 CAF 7LK 4 7LK CAG C5 C 0 1 Y N N 25.789 48.215 -0.324 2.280 -0.838 0.143 CAG 7LK 5 7LK CAH C6 C 0 1 Y N N 25.917 48.270 1.000 3.567 -0.271 0.020 CAH 7LK 6 7LK CAI C7 C 0 1 Y N N 26.391 49.477 1.319 3.394 1.116 -0.167 CAI 7LK 7 7LK CAJ C8 C 0 1 N N N 25.156 46.094 1.605 5.102 -2.203 0.236 CAJ 7LK 8 7LK CAL C9 C 0 1 Y N N 26.175 49.657 -2.122 -0.093 0.010 0.108 CAL 7LK 9 7LK CAM C10 C 0 1 Y N N 26.554 50.896 -2.631 -0.899 1.102 0.438 CAM 7LK 10 7LK CAN C11 C 0 1 Y N N 26.519 51.153 -3.991 -2.267 0.951 0.505 CAN 7LK 11 7LK CAO C12 C 0 1 Y N N 26.103 50.163 -4.869 -2.845 -0.286 0.244 CAO 7LK 12 7LK CAP C13 C 0 1 Y N N 25.711 48.922 -4.379 -2.046 -1.375 -0.086 CAP 7LK 13 7LK CAQ C14 C 0 1 Y N N 25.749 48.673 -3.010 -0.678 -1.230 -0.160 CAQ 7LK 14 7LK CAS C15 C 0 1 N N N 26.456 51.752 -6.708 -4.879 0.832 0.679 CAS 7LK 15 7LK CAT C16 C 0 1 N N N 25.565 52.115 -7.885 -6.386 0.606 0.828 CAT 7LK 16 7LK CAV C17 C 0 1 N N N 25.186 49.874 -8.388 -6.278 -1.186 -0.795 CAV 7LK 17 7LK CAW C18 C 0 1 N N N 26.063 49.411 -7.229 -4.771 -0.961 -0.944 CAW 7LK 18 7LK CAX C19 C 0 1 N N N 27.090 51.556 0.412 1.407 2.671 -0.317 CAX 7LK 19 7LK NAC N1 N 0 1 Y N N 26.626 49.829 2.590 4.450 1.903 -0.308 NAC 7LK 20 7LK NAE N2 N 0 1 Y N N 26.560 50.175 0.207 2.039 1.359 -0.155 NAE 7LK 21 7LK NAK N3 N 0 1 N N N 24.757 45.079 1.343 5.281 -3.315 0.384 NAK 7LK 22 7LK NAR N4 N 0 1 N N N 26.064 50.438 -6.179 -4.230 -0.436 0.318 NAR 7LK 23 7LK NAU N5 N 0 1 N N N 25.639 51.143 -8.995 -6.927 0.082 -0.434 NAU 7LK 24 7LK H1 H1 H 0 1 N N N 25.672 46.950 4.047 6.960 -0.275 -0.101 H1 7LK 25 7LK H2 H2 H 0 1 N N N 26.561 49.192 4.646 6.506 2.117 -0.418 H2 7LK 26 7LK H3 H3 H 0 1 N N N 25.426 47.375 -0.897 2.056 -1.883 0.297 H3 7LK 27 7LK H4 H4 H 0 1 N N N 26.881 51.670 -1.953 -0.451 2.063 0.642 H4 7LK 28 7LK H5 H5 H 0 1 N N N 26.815 52.121 -4.367 -2.891 1.795 0.761 H5 7LK 29 7LK H6 H6 H 0 1 N N N 25.378 48.153 -5.060 -2.498 -2.335 -0.288 H6 7LK 30 7LK H7 H7 H 0 1 N N N 25.445 47.708 -2.633 -0.057 -2.076 -0.416 H7 7LK 31 7LK H8 H8 H 0 1 N N N 27.504 51.715 -7.040 -4.697 1.569 -0.102 H8 7LK 32 7LK H9 H9 H 0 1 N N N 26.348 52.511 -5.919 -4.470 1.193 1.623 H9 7LK 33 7LK H10 H10 H 0 1 N N N 25.871 53.101 -8.264 -6.569 -0.111 1.628 H10 7LK 34 7LK H11 H11 H 0 1 N N N 24.524 52.164 -7.533 -6.873 1.551 1.068 H11 7LK 35 7LK H12 H12 H 0 1 N N N 24.160 50.012 -8.016 -6.686 -1.548 -1.739 H12 7LK 36 7LK H13 H13 H 0 1 N N N 25.193 49.094 -9.164 -6.460 -1.924 -0.014 H13 7LK 37 7LK H14 H14 H 0 1 N N N 25.666 48.470 -6.821 -4.284 -1.906 -1.183 H14 7LK 38 7LK H15 H15 H 0 1 N N N 27.091 49.251 -7.587 -4.588 -0.244 -1.744 H15 7LK 39 7LK H16 H16 H 0 1 N N N 27.237 51.737 1.487 1.191 3.093 0.665 H16 7LK 40 7LK H17 H17 H 0 1 N N N 28.051 51.661 -0.112 2.082 3.335 -0.857 H17 7LK 41 7LK H18 H18 H 0 1 N N N 26.372 52.287 0.012 0.480 2.561 -0.878 H18 7LK 42 7LK H19 H19 H 0 1 N N N 26.576 51.061 -9.334 -6.835 0.760 -1.176 H19 7LK 43 # 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 7LK NAU CAV SING N N 1 7LK NAU CAT SING N N 2 7LK CAV CAW SING N N 3 7LK CAT CAS SING N N 4 7LK CAW NAR SING N N 5 7LK CAS NAR SING N N 6 7LK NAR CAO SING N N 7 7LK CAO CAP DOUB Y N 8 7LK CAO CAN SING Y N 9 7LK CAP CAQ SING Y N 10 7LK CAN CAM DOUB Y N 11 7LK CAQ CAL DOUB Y N 12 7LK CAM CAL SING Y N 13 7LK CAL CAF SING N N 14 7LK CAF CAG DOUB Y N 15 7LK CAF NAE SING Y N 16 7LK CAG CAH SING Y N 17 7LK NAE CAX SING N N 18 7LK NAE CAI SING Y N 19 7LK CAH CAI DOUB Y N 20 7LK CAH CAD SING Y N 21 7LK CAI NAC SING Y N 22 7LK NAK CAJ TRIP N N 23 7LK CAJ CAD SING N N 24 7LK CAD CAA DOUB Y N 25 7LK NAC CAB DOUB Y N 26 7LK CAA CAB SING Y N 27 7LK CAA H1 SING N N 28 7LK CAB H2 SING N N 29 7LK CAG H3 SING N N 30 7LK CAM H4 SING N N 31 7LK CAN H5 SING N N 32 7LK CAP H6 SING N N 33 7LK CAQ H7 SING N N 34 7LK CAS H8 SING N N 35 7LK CAS H9 SING N N 36 7LK CAT H10 SING N N 37 7LK CAT H11 SING N N 38 7LK CAV H12 SING N N 39 7LK CAV H13 SING N N 40 7LK CAW H14 SING N N 41 7LK CAW H15 SING N N 42 7LK CAX H16 SING N N 43 7LK CAX H17 SING N N 44 7LK CAX H18 SING N N 45 7LK NAU H19 SING N N 46 # 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 7LK SMILES ACDLabs 12.01 "c1cnc2c(c1C#N)cc(n2C)c3ccc(cc3)N4CCNCC4" 7LK InChI InChI 1.03 "InChI=1S/C19H19N5/c1-23-18(12-17-15(13-20)6-7-22-19(17)23)14-2-4-16(5-3-14)24-10-8-21-9-11-24/h2-7,12,21H,8-11H2,1H3" 7LK InChIKey InChI 1.03 UAVOZSIHGYSYEZ-UHFFFAOYSA-N 7LK SMILES_CANONICAL CACTVS 3.385 "Cn1c(cc2c(ccnc12)C#N)c3ccc(cc3)N4CCNCC4" 7LK SMILES CACTVS 3.385 "Cn1c(cc2c(ccnc12)C#N)c3ccc(cc3)N4CCNCC4" 7LK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1c(cc2c1nccc2C#N)c3ccc(cc3)N4CCNCC4" 7LK SMILES "OpenEye OEToolkits" 2.0.6 "Cn1c(cc2c1nccc2C#N)c3ccc(cc3)N4CCNCC4" # 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 7LK "SYSTEMATIC NAME" ACDLabs 12.01 "1-methyl-2-[4-(piperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile" 7LK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine-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 7LK "Create component" 2016-11-11 RCSB 7LK "Initial release" 2017-10-11 RCSB #