data_HKC # _chem_comp.id HKC _chem_comp.name "6,7-dimethoxy-3-[4-(1H-tetrazol-5-yl)phenyl]-1,4-dihydroindeno[1,2-c]pyrazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H16 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-02 _chem_comp.pdbx_modified_date 2012-08-17 _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 360.369 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HKC _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 4FSR _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 HKC C19 C19 C 0 1 N N N 22.574 -2.106 7.084 6.873 1.807 -0.118 C19 HKC 1 HKC O2 O2 O 0 1 N N N 22.540 -3.389 7.707 6.595 0.409 -0.014 O2 HKC 2 HKC C18 C18 C 0 1 Y N N 21.361 -3.809 8.260 5.287 0.039 0.009 C18 HKC 3 HKC C2 C2 C 0 1 Y N N 21.450 -4.972 9.057 4.948 -1.308 0.109 C2 HKC 4 HKC O1 O1 O 0 1 N N N 22.686 -5.560 9.096 5.924 -2.252 0.184 O1 HKC 5 HKC C1 C1 C 0 1 N N N 22.853 -6.722 9.906 5.503 -3.614 0.285 C1 HKC 6 HKC C17 C17 C 0 1 Y N N 20.144 -3.154 8.126 4.297 1.001 -0.062 C17 HKC 7 HKC C16 C16 C 0 1 Y N N 19.027 -3.634 8.804 2.952 0.621 -0.039 C16 HKC 8 HKC C4 C4 C 0 1 Y N N 19.114 -4.772 9.597 2.624 -0.731 0.056 C4 HKC 9 HKC C3 C3 C 0 1 Y N N 20.327 -5.439 9.726 3.613 -1.687 0.132 C3 HKC 10 HKC C7 C7 C 0 1 Y N N 17.715 -3.154 8.848 1.710 1.422 -0.098 C7 HKC 11 HKC N1 N1 N 0 1 Y N N 16.891 -2.023 8.400 1.248 2.706 -0.190 N1 HKC 12 HKC N2 N2 N 0 1 Y N N 15.749 -2.139 8.905 -0.152 2.663 -0.190 N2 HKC 13 HKC C8 C8 C 0 1 Y N N 15.672 -3.387 9.758 -0.530 1.404 -0.101 C8 HKC 14 HKC C6 C6 C 0 1 Y N N 16.943 -3.983 9.661 0.623 0.604 -0.043 C6 HKC 15 HKC C5 C5 C 0 1 N N N 17.767 -5.099 10.169 1.117 -0.819 0.059 C5 HKC 16 HKC C9 C9 C 0 1 Y N N 14.466 -3.809 10.505 -1.930 0.917 -0.070 C9 HKC 17 HKC C15 C15 C 0 1 Y N N 13.330 -3.006 10.578 -2.916 1.668 0.569 C15 HKC 18 HKC C14 C14 C 0 1 Y N N 12.227 -3.412 11.308 -4.216 1.216 0.599 C14 HKC 19 HKC C12 C12 C 0 1 Y N N 12.219 -4.647 11.955 -4.548 0.005 -0.011 C12 HKC 20 HKC C11 C11 C 0 1 Y N N 13.344 -5.456 11.860 -3.561 -0.747 -0.650 C11 HKC 21 HKC C10 C10 C 0 1 Y N N 14.453 -5.042 11.148 -2.262 -0.290 -0.684 C10 HKC 22 HKC C13 C13 C 0 1 Y N N 11.047 -5.083 12.738 -5.944 -0.482 0.022 C13 HKC 23 HKC N6 N6 N 0 1 Y N N 9.874 -4.391 12.905 -6.410 -1.632 -0.525 N6 HKC 24 HKC N5 N5 N 0 1 Y N N 9.034 -5.206 13.581 -7.785 -1.649 -0.232 N5 HKC 25 HKC N4 N4 N 0 1 Y N N 9.642 -6.336 13.847 -8.040 -0.573 0.430 N4 HKC 26 HKC N3 N3 N 0 1 Y N N 10.911 -6.300 13.356 -6.969 0.117 0.591 N3 HKC 27 HKC H191 H191 H 0 0 N N N 23.584 -1.915 6.691 6.443 2.195 -1.041 H191 HKC 28 HKC H192 H192 H 0 0 N N N 21.848 -2.080 6.258 6.435 2.329 0.734 H192 HKC 29 HKC H193 H193 H 0 0 N N N 22.316 -1.333 7.823 7.951 1.964 -0.125 H193 HKC 30 HKC H13 H13 H 0 1 N N N 23.893 -7.074 9.833 4.901 -3.742 1.184 H13 HKC 31 HKC H11 H11 H 0 1 N N N 22.622 -6.475 10.953 4.909 -3.876 -0.591 H11 HKC 32 HKC H12 H12 H 0 1 N N N 22.173 -7.513 9.557 6.378 -4.261 0.337 H12 HKC 33 HKC H8 H8 H 0 1 N N N 20.065 -2.278 7.500 4.563 2.046 -0.135 H8 HKC 34 HKC H1 H1 H 0 1 N N N 20.396 -6.320 10.347 3.350 -2.731 0.209 H1 HKC 35 HKC H9 H9 H 0 1 N N N 17.190 -1.285 7.795 1.793 3.506 -0.245 H9 HKC 36 HKC H2 H2 H 0 1 N N N 17.400 -6.068 9.800 0.773 -1.399 -0.797 H2 HKC 37 HKC H3 H3 H 0 1 N N N 17.791 -5.111 11.269 0.769 -1.273 0.987 H3 HKC 38 HKC H7 H7 H 0 1 N N N 13.310 -2.058 10.060 -2.659 2.605 1.041 H7 HKC 39 HKC H6 H6 H 0 1 N N N 11.364 -2.766 11.377 -4.979 1.798 1.095 H6 HKC 40 HKC H5 H5 H 0 1 N N N 13.352 -6.419 12.348 -3.816 -1.684 -1.122 H5 HKC 41 HKC H4 H4 H 0 1 N N N 15.320 -5.683 11.090 -1.499 -0.870 -1.183 H4 HKC 42 HKC H10 H10 H 0 1 N N N 9.678 -3.463 12.588 -5.903 -2.300 -1.012 H10 HKC 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 HKC C19 O2 SING N N 1 HKC O2 C18 SING N N 2 HKC C17 C18 DOUB Y N 3 HKC C17 C16 SING Y N 4 HKC C18 C2 SING Y N 5 HKC N1 C7 SING Y N 6 HKC N1 N2 SING Y N 7 HKC C16 C7 SING N N 8 HKC C16 C4 DOUB Y N 9 HKC C7 C6 DOUB Y N 10 HKC N2 C8 DOUB Y N 11 HKC C2 O1 SING N N 12 HKC C2 C3 DOUB Y N 13 HKC O1 C1 SING N N 14 HKC C4 C3 SING Y N 15 HKC C4 C5 SING N N 16 HKC C6 C8 SING Y N 17 HKC C6 C5 SING N N 18 HKC C8 C9 SING N N 19 HKC C9 C15 DOUB Y N 20 HKC C9 C10 SING Y N 21 HKC C15 C14 SING Y N 22 HKC C10 C11 DOUB Y N 23 HKC C14 C12 DOUB Y N 24 HKC C11 C12 SING Y N 25 HKC C12 C13 SING N N 26 HKC C13 N6 SING Y N 27 HKC C13 N3 DOUB Y N 28 HKC N6 N5 SING Y N 29 HKC N3 N4 SING Y N 30 HKC N5 N4 DOUB Y N 31 HKC C19 H191 SING N N 32 HKC C19 H192 SING N N 33 HKC C19 H193 SING N N 34 HKC C1 H13 SING N N 35 HKC C1 H11 SING N N 36 HKC C1 H12 SING N N 37 HKC C17 H8 SING N N 38 HKC C3 H1 SING N N 39 HKC N1 H9 SING N N 40 HKC C5 H2 SING N N 41 HKC C5 H3 SING N N 42 HKC C15 H7 SING N N 43 HKC C14 H6 SING N N 44 HKC C11 H5 SING N N 45 HKC C10 H4 SING N N 46 HKC N6 H10 SING N N 47 # 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 HKC SMILES ACDLabs 12.01 "n1nnnc1c5ccc(c4nnc3c2cc(OC)c(OC)cc2Cc34)cc5" HKC InChI InChI 1.03 "InChI=1S/C19H16N6O2/c1-26-15-8-12-7-14-17(20-21-18(14)13(12)9-16(15)27-2)10-3-5-11(6-4-10)19-22-24-25-23-19/h3-6,8-9H,7H2,1-2H3,(H,20,21)(H,22,23,24,25)" HKC InChIKey InChI 1.03 NDAAHSGATZAMOW-UHFFFAOYSA-N HKC SMILES_CANONICAL CACTVS 3.370 "COc1cc2Cc3c([nH]nc3c4ccc(cc4)c5[nH]nnn5)c2cc1OC" HKC SMILES CACTVS 3.370 "COc1cc2Cc3c([nH]nc3c4ccc(cc4)c5[nH]nnn5)c2cc1OC" HKC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1cc2c(cc1OC)-c3c(c(n[nH]3)c4ccc(cc4)c5[nH]nnn5)C2" HKC SMILES "OpenEye OEToolkits" 1.7.6 "COc1cc2c(cc1OC)-c3c(c(n[nH]3)c4ccc(cc4)c5[nH]nnn5)C2" # 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 HKC "SYSTEMATIC NAME" ACDLabs 12.01 "6,7-dimethoxy-3-[4-(1H-tetrazol-5-yl)phenyl]-1,4-dihydroindeno[1,2-c]pyrazole" HKC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6,7-dimethoxy-3-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1,4-dihydroindeno[1,2-c]pyrazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HKC "Create component" 2012-07-02 RCSB #