data_EJP # _chem_comp.id EJP _chem_comp.name "(3S)-3-(2-benzyl-3-chloro-7-oxo-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridin-6-yl)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H20 Cl N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-14 _chem_comp.pdbx_modified_date 2018-03-16 _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 461.900 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EJP _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 6C4D _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 EJP N1 N1 N 0 1 N N N 3.103 -6.944 9.561 -8.983 1.562 -0.235 N1 EJP 1 EJP N3 N2 N 0 1 Y N N 12.405 0.422 7.745 3.758 0.809 -0.872 N3 EJP 2 EJP C4 C1 C 0 1 Y N N 13.268 -0.606 3.485 6.411 -2.734 -0.320 C4 EJP 3 EJP C5 C2 C 0 1 Y N N 4.456 -4.373 11.473 -6.473 -0.177 1.444 C5 EJP 4 EJP C6 C3 C 0 1 Y N N 14.772 0.203 5.640 6.454 -0.151 0.665 C6 EJP 5 EJP C7 C4 C 0 1 Y N N 12.684 0.117 4.499 5.799 -1.715 -1.025 C7 EJP 6 EJP C8 C5 C 0 1 Y N N 5.381 -3.602 12.139 -5.286 -0.842 1.662 C8 EJP 7 EJP C10 C6 C 0 1 Y N N 4.855 -5.504 10.804 -6.771 0.324 0.174 C10 EJP 8 EJP C13 C7 C 0 1 Y N N 6.717 -3.943 12.154 -4.381 -1.008 0.623 C13 EJP 9 EJP C15 C8 C 0 1 Y N N 11.144 -0.888 8.802 1.660 0.512 -0.808 C15 EJP 10 EJP C17 C9 C 0 1 N N N 10.020 -1.697 9.178 0.250 0.115 -1.006 C17 EJP 11 EJP C20 C10 C 0 1 N N N 11.590 -2.733 10.768 -0.382 2.040 0.407 C20 EJP 12 EJP C21 C11 C 0 1 N N N 9.290 -4.679 10.690 -2.617 0.175 -1.641 C21 EJP 13 EJP C22 C12 C 0 1 N N S 9.126 -3.183 10.882 -2.040 0.266 -0.230 C22 EJP 14 EJP C24 C13 C 0 1 N N N 12.822 1.305 6.677 5.153 0.688 -1.302 C24 EJP 15 EJP C1 C14 C 0 1 N N N 3.892 -6.298 10.117 -8.005 1.014 -0.054 C1 EJP 16 EJP C2 C15 C 0 1 Y N N 14.604 -0.927 3.547 7.045 -2.462 0.878 C2 EJP 17 EJP C3 C16 C 0 1 Y N N 15.355 -0.522 4.626 7.066 -1.170 1.370 C3 EJP 18 EJP C9 C17 C 0 1 Y N N 6.182 -5.863 10.804 -5.861 0.153 -0.874 C9 EJP 19 EJP C11 C18 C 0 1 Y N N 12.319 -0.773 9.587 2.001 1.436 0.225 C11 EJP 20 EJP C12 C19 C 0 1 Y N N 13.437 0.522 5.577 5.820 -0.423 -0.533 C12 EJP 21 EJP C14 C20 C 0 1 Y N N 7.093 -5.082 11.474 -4.667 -0.501 -0.646 C14 EJP 22 EJP C16 C21 C 0 1 Y N N 13.110 0.087 8.863 3.325 1.601 0.141 C16 EJP 23 EJP C18 C22 C 0 1 N N N 8.887 -2.776 12.308 -2.020 -1.128 0.408 C18 EJP 24 EJP C19 C23 C 0 1 N N N 12.458 -1.498 10.858 0.958 2.008 1.143 C19 EJP 25 EJP C23 C24 C 0 1 N N N 7.375 -2.860 14.213 -3.166 -2.984 1.510 C23 EJP 26 EJP N2 N3 N 0 1 Y N N 11.200 -0.158 7.683 2.764 0.182 -1.408 N2 EJP 27 EJP N4 N4 N 0 1 N N N 7.667 -3.158 12.830 -3.176 -1.684 0.834 N4 EJP 28 EJP N5 N5 N 0 1 N N N 10.244 -2.457 10.308 -0.677 0.799 -0.296 N5 EJP 29 EJP O1 O1 O 0 1 N N N 8.983 -1.676 8.528 -0.061 -0.779 -1.769 O1 EJP 30 EJP O2 O2 O 0 1 N N N 9.722 -2.141 12.935 -0.973 -1.730 0.526 O2 EJP 31 EJP O3 O3 O 0 1 N N N 8.403 -5.502 11.433 -3.770 -0.663 -1.655 O3 EJP 32 EJP CL1 CL1 CL 0 0 N N N 14.682 0.712 9.161 4.303 2.631 1.139 CL1 EJP 33 EJP H1 H1 H 0 1 N N N 12.676 -0.922 2.639 6.390 -3.743 -0.703 H1 EJP 34 EJP H2 H2 H 0 1 N N N 3.414 -4.088 11.476 -7.176 -0.047 2.253 H2 EJP 35 EJP H3 H3 H 0 1 N N N 15.364 0.521 6.485 6.472 0.858 1.050 H3 EJP 36 EJP H4 H4 H 0 1 N N N 11.634 0.367 4.449 5.303 -1.927 -1.961 H4 EJP 37 EJP H5 H5 H 0 1 N N N 5.055 -2.714 12.659 -5.060 -1.235 2.643 H5 EJP 38 EJP H6 H6 H 0 1 N N N 11.530 -3.191 11.766 -1.175 2.230 1.130 H6 EJP 39 EJP H7 H7 H 0 1 N N N 12.060 -3.439 10.068 -0.365 2.855 -0.317 H7 EJP 40 EJP H8 H8 H 0 1 N N N 9.140 -4.900 9.623 -2.891 1.173 -1.984 H8 EJP 41 EJP H9 H9 H 0 1 N N N 10.318 -4.945 10.979 -1.865 -0.239 -2.312 H9 EJP 42 EJP H10 H10 H 0 1 N N N 8.227 -2.894 10.318 -2.658 0.932 0.371 H10 EJP 43 EJP H11 H11 H 0 1 N N N 13.557 2.024 7.066 5.187 0.463 -2.368 H11 EJP 44 EJP H12 H12 H 0 1 N N N 11.946 1.848 6.291 5.675 1.626 -1.111 H12 EJP 45 EJP H13 H13 H 0 1 N N N 15.062 -1.495 2.751 7.523 -3.258 1.429 H13 EJP 46 EJP H14 H14 H 0 1 N N N 16.404 -0.773 4.677 7.561 -0.957 2.306 H14 EJP 47 EJP H15 H15 H 0 1 N N N 6.506 -6.751 10.282 -6.088 0.539 -1.857 H15 EJP 48 EJP H16 H16 H 0 1 N N N 13.508 -1.786 11.014 1.241 3.020 1.432 H16 EJP 49 EJP H17 H17 H 0 1 N N N 12.124 -0.863 11.692 0.872 1.383 2.032 H17 EJP 50 EJP H18 H18 H 0 1 N N N 8.183 -2.244 14.634 -3.270 -3.779 0.771 H18 EJP 51 EJP H19 H19 H 0 1 N N N 6.424 -2.310 14.277 -2.225 -3.108 2.046 H19 EJP 52 EJP H20 H20 H 0 1 N N N 7.295 -3.798 14.781 -3.995 -3.033 2.216 H20 EJP 53 # 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 EJP C4 C2 DOUB Y N 1 EJP C4 C7 SING Y N 2 EJP C2 C3 SING Y N 3 EJP C7 C12 DOUB Y N 4 EJP C3 C6 DOUB Y N 5 EJP C12 C6 SING Y N 6 EJP C12 C24 SING N N 7 EJP C24 N3 SING N N 8 EJP N2 N3 SING Y N 9 EJP N2 C15 DOUB Y N 10 EJP N3 C16 SING Y N 11 EJP O1 C17 DOUB N N 12 EJP C15 C17 SING N N 13 EJP C15 C11 SING Y N 14 EJP C16 CL1 SING N N 15 EJP C16 C11 DOUB Y N 16 EJP C17 N5 SING N N 17 EJP N1 C1 TRIP N N 18 EJP C11 C19 SING N N 19 EJP C1 C10 SING N N 20 EJP N5 C20 SING N N 21 EJP N5 C22 SING N N 22 EJP C21 C22 SING N N 23 EJP C21 O3 SING N N 24 EJP C20 C19 SING N N 25 EJP C9 C10 DOUB Y N 26 EJP C9 C14 SING Y N 27 EJP C10 C5 SING Y N 28 EJP C22 C18 SING N N 29 EJP O3 C14 SING N N 30 EJP C5 C8 DOUB Y N 31 EJP C14 C13 DOUB Y N 32 EJP C8 C13 SING Y N 33 EJP C13 N4 SING N N 34 EJP C18 N4 SING N N 35 EJP C18 O2 DOUB N N 36 EJP N4 C23 SING N N 37 EJP C4 H1 SING N N 38 EJP C5 H2 SING N N 39 EJP C6 H3 SING N N 40 EJP C7 H4 SING N N 41 EJP C8 H5 SING N N 42 EJP C20 H6 SING N N 43 EJP C20 H7 SING N N 44 EJP C21 H8 SING N N 45 EJP C21 H9 SING N N 46 EJP C22 H10 SING N N 47 EJP C24 H11 SING N N 48 EJP C24 H12 SING N N 49 EJP C2 H13 SING N N 50 EJP C3 H14 SING N N 51 EJP C9 H15 SING N N 52 EJP C19 H16 SING N N 53 EJP C19 H17 SING N N 54 EJP C23 H18 SING N N 55 EJP C23 H19 SING N N 56 EJP C23 H20 SING N N 57 # 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 EJP SMILES ACDLabs 12.01 "N#Cc2ccc1N(C(C(COc1c2)N3C(c5c(CC3)c(n(Cc4ccccc4)n5)Cl)=O)=O)C" EJP InChI InChI 1.03 "InChI=1S/C24H20ClN5O3/c1-28-18-8-7-16(12-26)11-20(18)33-14-19(23(28)31)29-10-9-17-21(24(29)32)27-30(22(17)25)13-15-5-3-2-4-6-15/h2-8,11,19H,9-10,13-14H2,1H3/t19-/m0/s1" EJP InChIKey InChI 1.03 JWKONLKXWPCOJF-IBGZPJMESA-N EJP SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)[C@H](COc2cc(ccc12)C#N)N3CCc4c(Cl)n(Cc5ccccc5)nc4C3=O" EJP SMILES CACTVS 3.385 "CN1C(=O)[CH](COc2cc(ccc12)C#N)N3CCc4c(Cl)n(Cc5ccccc5)nc4C3=O" EJP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1c2ccc(cc2OC[C@@H](C1=O)N3CCc4c(nn(c4Cl)Cc5ccccc5)C3=O)C#N" EJP SMILES "OpenEye OEToolkits" 2.0.6 "CN1c2ccc(cc2OCC(C1=O)N3CCc4c(nn(c4Cl)Cc5ccccc5)C3=O)C#N" # 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 EJP "SYSTEMATIC NAME" ACDLabs 12.01 "(3S)-3-(2-benzyl-3-chloro-7-oxo-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridin-6-yl)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carbonitrile" EJP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{S})-3-[3-chloranyl-7-oxidanylidene-2-(phenylmethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepine-8-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 EJP "Create component" 2018-01-14 RCSB EJP "Initial release" 2018-03-21 RCSB #