data_H08 # _chem_comp.id H08 _chem_comp.name "2-[(4-chlorophenyl)methyl]-~{N}-(1-methylpyrazol-4-yl)-1-oxidanylidene-isoquinoline-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H17 Cl N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-27 _chem_comp.pdbx_modified_date 2019-02-22 _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 392.838 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H08 _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 6I12 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 H08 CAA C1 C 0 1 N N N 0.657 -6.552 -7.265 6.240 4.022 -0.120 CAA H08 1 H08 NAB N1 N 0 1 Y N N -0.258 -6.117 -8.239 5.447 2.797 0.013 NAB H08 2 H08 CAF C2 C 0 1 Y N N 0.098 -5.265 -9.144 4.206 2.589 -0.499 CAF H08 3 H08 NAC N2 N 0 1 Y N N -1.524 -6.442 -8.454 5.836 1.631 0.684 NAC H08 4 H08 CAD C3 C 0 1 Y N N -1.957 -5.773 -9.493 4.868 0.757 0.587 CAD H08 5 H08 CAE C4 C 0 1 Y N N -0.938 -5.051 -9.935 3.826 1.332 -0.154 CAE H08 6 H08 NAT N3 N 0 1 N N N -1.017 -4.221 -10.966 2.603 0.717 -0.481 NAT H08 7 H08 CAS C5 C 0 1 N N N 0.054 -3.772 -11.578 2.352 -0.543 -0.073 CAS H08 8 H08 OAR O1 O 0 1 N N N 1.170 -4.065 -11.258 3.218 -1.182 0.494 OAR H08 9 H08 CAK C6 C 0 1 N N N -0.086 -2.767 -12.567 1.032 -1.144 -0.312 CAK H08 10 H08 CAL C7 C 0 1 N N N -0.985 -1.723 -12.435 0.093 -0.480 -1.043 CAL H08 11 H08 CAJ C8 C 0 1 Y N N 0.750 -2.720 -13.681 0.708 -2.476 0.229 CAJ H08 12 H08 CAN C9 C 0 1 Y N N 1.696 -3.707 -13.918 1.622 -3.206 0.984 CAN H08 13 H08 CAO C10 C 0 1 Y N N 2.516 -3.680 -15.033 1.266 -4.447 1.468 CAO H08 14 H08 CAP C11 C 0 1 Y N N 2.401 -2.648 -15.922 0.008 -4.974 1.209 CAP H08 15 H08 CAQ C12 C 0 1 Y N N 1.459 -1.666 -15.695 -0.911 -4.268 0.463 CAQ H08 16 H08 CAI C13 C 0 1 Y N N 0.638 -1.689 -14.589 -0.571 -3.011 -0.034 CAI H08 17 H08 CAH C14 C 0 1 N N N -0.298 -0.677 -14.405 -1.510 -2.213 -0.834 CAH H08 18 H08 OAG O2 O 0 1 N N N -0.394 0.202 -15.203 -2.621 -2.642 -1.082 OAG H08 19 H08 NAM N4 N 0 1 N N N -1.087 -0.710 -13.333 -1.134 -1.001 -1.286 NAM H08 20 H08 CAU C15 C 0 1 N N N -2.026 0.388 -13.091 -2.085 -0.221 -2.082 CAU H08 21 H08 CAV C16 C 0 1 Y N N -1.309 1.370 -12.370 -2.914 0.644 -1.168 CAV H08 22 H08 CAW C17 C 0 1 Y N N -0.718 2.447 -12.970 -4.098 0.160 -0.643 CAW H08 23 H08 CAX C18 C 0 1 Y N N -0.006 3.375 -12.261 -4.858 0.953 0.194 CAX H08 24 H08 CAY C19 C 0 1 Y N N 0.133 3.259 -10.915 -4.435 2.233 0.508 CAY H08 25 H08 CL CL1 CL 0 0 N N N 1.050 4.415 -9.986 -5.389 3.230 1.561 CL H08 26 H08 CAZ C20 C 0 1 Y N N -0.448 2.201 -10.282 -3.250 2.717 -0.018 CAZ H08 27 H08 CBA C21 C 0 1 Y N N -1.152 1.262 -11.009 -2.488 1.921 -0.851 CBA H08 28 H08 H1 H1 H 0 1 N N N 0.170 -7.285 -6.605 6.019 4.690 0.712 H1 H08 29 H08 H2 H2 H 0 1 N N N 1.522 -7.020 -7.758 7.301 3.770 -0.112 H2 H08 30 H08 H3 H3 H 0 1 N N N 0.996 -5.691 -6.670 5.991 4.516 -1.059 H3 H08 31 H08 H4 H4 H 0 1 N N N 1.072 -4.808 -9.237 3.627 3.295 -1.076 H4 H08 32 H08 H5 H5 H 0 1 N N N -2.953 -5.804 -9.909 4.872 -0.239 1.005 H5 H08 33 H08 H6 H6 H 0 1 N N N -1.918 -3.929 -11.286 1.941 1.199 -1.001 H6 H08 34 H08 H7 H7 H 0 1 N N N -1.638 -1.714 -11.575 0.335 0.494 -1.442 H7 H08 35 H08 H8 H8 H 0 1 N N N 1.795 -4.519 -13.213 2.602 -2.803 1.190 H8 H08 36 H08 H9 H9 H 0 1 N N N 3.238 -4.465 -15.199 1.973 -5.015 2.054 H9 H08 37 H08 H10 H10 H 0 1 N N N 3.040 -2.602 -16.792 -0.253 -5.948 1.595 H10 H08 38 H08 H11 H11 H 0 1 N N N 1.363 -0.857 -16.404 -1.887 -4.686 0.266 H11 H08 39 H08 H12 H12 H 0 1 N N N -2.383 0.801 -14.046 -1.540 0.409 -2.784 H12 H08 40 H08 H13 H13 H 0 1 N N N -2.884 0.033 -12.501 -2.739 -0.898 -2.633 H13 H08 41 H08 H14 H14 H 0 1 N N N -0.817 2.569 -14.039 -4.428 -0.839 -0.888 H14 H08 42 H08 H15 H15 H 0 1 N N N 0.450 4.208 -12.776 -5.783 0.575 0.604 H15 H08 43 H08 H16 H16 H 0 1 N N N -0.358 2.097 -9.211 -2.920 3.716 0.226 H16 H08 44 H08 H17 H17 H 0 1 N N N -1.591 0.420 -10.494 -1.561 2.297 -1.258 H17 H08 45 # # 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 H08 CAP CAQ DOUB Y N 1 H08 CAP CAO SING Y N 2 H08 CAQ CAI SING Y N 3 H08 OAG CAH DOUB N N 4 H08 CAO CAN DOUB Y N 5 H08 CAI CAH SING N N 6 H08 CAI CAJ DOUB Y N 7 H08 CAH NAM SING N N 8 H08 CAN CAJ SING Y N 9 H08 CAJ CAK SING N N 10 H08 NAM CAU SING N N 11 H08 NAM CAL SING N N 12 H08 CAU CAV SING N N 13 H08 CAW CAV DOUB Y N 14 H08 CAW CAX SING Y N 15 H08 CAK CAL DOUB N N 16 H08 CAK CAS SING N N 17 H08 CAV CBA SING Y N 18 H08 CAX CAY DOUB Y N 19 H08 CAS OAR DOUB N N 20 H08 CAS NAT SING N N 21 H08 CBA CAZ DOUB Y N 22 H08 NAT CAE SING N N 23 H08 CAY CAZ SING Y N 24 H08 CAY CL SING N N 25 H08 CAE CAD SING Y N 26 H08 CAE CAF DOUB Y N 27 H08 CAD NAC DOUB Y N 28 H08 CAF NAB SING Y N 29 H08 NAC NAB SING Y N 30 H08 NAB CAA SING N N 31 H08 CAA H1 SING N N 32 H08 CAA H2 SING N N 33 H08 CAA H3 SING N N 34 H08 CAF H4 SING N N 35 H08 CAD H5 SING N N 36 H08 NAT H6 SING N N 37 H08 CAL H7 SING N N 38 H08 CAN H8 SING N N 39 H08 CAO H9 SING N N 40 H08 CAP H10 SING N N 41 H08 CAQ H11 SING N N 42 H08 CAU H12 SING N N 43 H08 CAU H13 SING N N 44 H08 CAW H14 SING N N 45 H08 CAX H15 SING N N 46 H08 CAZ H16 SING N N 47 H08 CBA H17 SING N N 48 # # 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 H08 InChI InChI 1.03 "InChI=1S/C21H17ClN4O2/c1-25-12-16(10-23-25)24-20(27)19-13-26(11-14-6-8-15(22)9-7-14)21(28)18-5-3-2-4-17(18)19/h2-10,12-13H,11H2,1H3,(H,24,27)" H08 InChIKey InChI 1.03 VTJCHYFOBHSRGI-UHFFFAOYSA-N H08 SMILES_CANONICAL CACTVS 3.385 "Cn1cc(NC(=O)C2=CN(Cc3ccc(Cl)cc3)C(=O)c4ccccc24)cn1" H08 SMILES CACTVS 3.385 "Cn1cc(NC(=O)C2=CN(Cc3ccc(Cl)cc3)C(=O)c4ccccc24)cn1" H08 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1cc(cn1)NC(=O)C2=CN(C(=O)c3c2cccc3)Cc4ccc(cc4)Cl" H08 SMILES "OpenEye OEToolkits" 2.0.6 "Cn1cc(cn1)NC(=O)C2=CN(C(=O)c3c2cccc3)Cc4ccc(cc4)Cl" # _pdbx_chem_comp_identifier.comp_id H08 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "2-[(4-chlorophenyl)methyl]-~{N}-(1-methylpyrazol-4-yl)-1-oxidanylidene-isoquinoline-4-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H08 "Create component" 2018-10-27 EBI H08 "Initial release" 2019-02-27 RCSB ##