data_JCH # _chem_comp.id JCH _chem_comp.name "3-[1-[(4-methoxyphenyl)methyl]indol-6-yl]-1~{H}-pyrazol-5-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H18 N4 O" _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 318.372 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JCH _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 6QQT _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 JCH C10 C1 C 0 1 Y N N -23.397 21.018 -11.269 -0.234 -1.770 -0.254 C10 JCH 1 JCH C13 C2 C 0 1 Y N N -22.176 23.571 -9.564 2.531 -0.227 -1.027 C13 JCH 2 JCH C15 C3 C 0 1 Y N N -21.933 23.134 -7.148 2.649 2.007 -0.174 C15 JCH 3 JCH C20 C4 C 0 1 Y N N -21.034 24.283 -9.538 3.817 -0.469 -0.583 C20 JCH 4 JCH C21 C5 C 0 1 Y N N -25.101 22.306 -10.632 1.443 -3.263 -0.173 C21 JCH 5 JCH C22 C6 C 0 1 Y N N -25.571 21.025 -10.787 0.519 -3.723 0.686 C22 JCH 6 JCH C24 C7 C 0 1 Y N N -20.258 17.316 -12.197 -4.466 0.699 0.604 C24 JCH 7 JCH N01 N1 N 0 1 N N N -17.954 16.197 -12.571 -6.221 2.408 0.477 N01 JCH 8 JCH C02 C8 C 0 1 Y N N -18.839 17.317 -12.506 -5.017 1.829 0.087 C02 JCH 9 JCH N03 N2 N 0 1 Y N N -18.479 18.598 -12.705 -4.180 2.293 -0.878 N03 JCH 10 JCH N04 N3 N 0 1 Y N N -19.566 19.383 -12.543 -3.085 1.423 -0.957 N04 JCH 11 JCH C05 C9 C 0 1 Y N N -20.656 18.593 -12.280 -3.249 0.469 -0.066 C05 JCH 12 JCH C06 C10 C 0 1 Y N N -22.021 19.124 -11.964 -2.318 -0.659 0.183 C06 JCH 13 JCH C07 C11 C 0 1 Y N N -23.108 18.272 -11.887 -2.669 -1.662 1.092 C07 JCH 14 JCH C08 C12 C 0 1 Y N N -24.359 18.802 -11.499 -1.825 -2.707 1.327 C08 JCH 15 JCH C09 C13 C 0 1 Y N N -24.481 20.192 -11.200 -0.597 -2.774 0.663 C09 JCH 16 JCH N11 N4 N 0 1 Y N N -23.797 22.286 -10.925 1.011 -2.098 -0.744 N11 JCH 17 JCH C12 C14 C 0 1 N N N -22.896 23.441 -10.891 1.760 -1.315 -1.730 C12 JCH 18 JCH C14 C15 C 0 1 Y N N -22.662 22.973 -8.393 1.947 1.010 -0.823 C14 JCH 19 JCH C16 C16 C 0 1 Y N N -20.773 23.857 -7.133 3.940 1.767 0.273 C16 JCH 20 JCH O17 O1 O 0 1 N N N -20.050 24.024 -5.927 4.632 2.746 0.913 O17 JCH 21 JCH C18 C17 C 0 1 N N N -20.503 25.163 -5.150 5.956 2.428 1.347 C18 JCH 22 JCH C19 C18 C 0 1 Y N N -20.297 24.439 -8.293 4.523 0.525 0.067 C19 JCH 23 JCH C23 C19 C 0 1 Y N N -22.120 20.497 -11.652 -1.104 -0.713 -0.489 C23 JCH 24 JCH H1 H1 H 0 1 N N N -22.305 22.685 -6.239 2.193 2.973 -0.015 H1 JCH 25 JCH H2 H2 H 0 1 N N N -20.664 24.740 -10.444 4.271 -1.436 -0.744 H2 JCH 26 JCH H3 H3 H 0 1 N N N -25.677 23.168 -10.330 2.388 -3.743 -0.381 H3 JCH 27 JCH H4 H4 H 0 1 N N N -26.588 20.701 -10.625 0.585 -4.622 1.281 H4 JCH 28 JCH H5 H5 H 0 1 N N N -20.869 16.460 -11.950 -4.885 0.089 1.390 H5 JCH 29 JCH H6 H6 H 0 1 N N N -18.464 15.357 -12.386 -6.750 2.000 1.181 H6 JCH 30 JCH H7 H7 H 0 1 N N N -17.548 16.146 -13.483 -6.531 3.220 0.046 H7 JCH 31 JCH H8 H8 H 0 1 N N N -17.559 18.916 -12.935 -4.320 3.085 -1.421 H8 JCH 32 JCH H9 H9 H 0 1 N N N -23.003 17.222 -12.119 -3.616 -1.611 1.609 H9 JCH 33 JCH H10 H10 H 0 1 N N N -25.222 18.156 -11.429 -2.101 -3.478 2.031 H10 JCH 34 JCH H11 H11 H 0 1 N N N -22.148 23.329 -11.690 1.067 -0.868 -2.442 H11 JCH 35 JCH H12 H12 H 0 1 N N N -23.485 24.354 -11.065 2.455 -1.967 -2.260 H12 JCH 36 JCH H13 H13 H 0 1 N N N -23.574 22.395 -8.417 0.942 1.196 -1.171 H13 JCH 37 JCH H14 H14 H 0 1 N N N -19.906 25.240 -4.229 5.918 1.592 2.045 H14 JCH 38 JCH H15 H15 H 0 1 N N N -20.383 26.082 -5.743 6.564 2.155 0.485 H15 JCH 39 JCH H16 H16 H 0 1 N N N -21.563 25.030 -4.889 6.394 3.295 1.841 H16 JCH 40 JCH H17 H17 H 0 1 N N N -19.380 25.009 -8.275 5.528 0.336 0.415 H17 JCH 41 JCH H18 H18 H 0 1 N N N -21.253 21.139 -11.701 -0.837 0.064 -1.190 H18 JCH 42 # # 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 JCH N03 N04 SING Y N 1 JCH N03 C02 SING Y N 2 JCH N01 C02 SING N N 3 JCH N04 C05 DOUB Y N 4 JCH C02 C24 DOUB Y N 5 JCH C05 C24 SING Y N 6 JCH C05 C06 SING N N 7 JCH C06 C07 DOUB Y N 8 JCH C06 C23 SING Y N 9 JCH C07 C08 SING Y N 10 JCH C23 C10 DOUB Y N 11 JCH C08 C09 DOUB Y N 12 JCH C10 C09 SING Y N 13 JCH C10 N11 SING Y N 14 JCH C09 C22 SING Y N 15 JCH N11 C12 SING N N 16 JCH N11 C21 SING Y N 17 JCH C12 C13 SING N N 18 JCH C22 C21 DOUB Y N 19 JCH C13 C20 DOUB Y N 20 JCH C13 C14 SING Y N 21 JCH C20 C19 SING Y N 22 JCH C14 C15 DOUB Y N 23 JCH C19 C16 DOUB Y N 24 JCH C15 C16 SING Y N 25 JCH C16 O17 SING N N 26 JCH O17 C18 SING N N 27 JCH C15 H1 SING N N 28 JCH C20 H2 SING N N 29 JCH C21 H3 SING N N 30 JCH C22 H4 SING N N 31 JCH C24 H5 SING N N 32 JCH N01 H6 SING N N 33 JCH N01 H7 SING N N 34 JCH N03 H8 SING N N 35 JCH C07 H9 SING N N 36 JCH C08 H10 SING N N 37 JCH C12 H11 SING N N 38 JCH C12 H12 SING N N 39 JCH C14 H13 SING N N 40 JCH C18 H14 SING N N 41 JCH C18 H15 SING N N 42 JCH C18 H16 SING N N 43 JCH C19 H17 SING N N 44 JCH C23 H18 SING N N 45 # # 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 JCH InChI InChI 1.03 "InChI=1S/C19H18N4O/c1-24-16-6-2-13(3-7-16)12-23-9-8-14-4-5-15(10-18(14)23)17-11-19(20)22-21-17/h2-11H,12H2,1H3,(H3,20,21,22)" JCH InChIKey InChI 1.03 OQIZQMWQHPDPIM-UHFFFAOYSA-N JCH SMILES_CANONICAL CACTVS 3.385 "COc1ccc(Cn2ccc3ccc(cc23)c4cc(N)[nH]n4)cc1" JCH SMILES CACTVS 3.385 "COc1ccc(Cn2ccc3ccc(cc23)c4cc(N)[nH]n4)cc1" JCH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)Cn2ccc3c2cc(cc3)c4cc([nH]n4)N" JCH SMILES "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)Cn2ccc3c2cc(cc3)c4cc([nH]n4)N" # _pdbx_chem_comp_identifier.comp_id JCH _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-[1-[(4-methoxyphenyl)methyl]indol-6-yl]-1~{H}-pyrazol-5-amine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JCH "Create component" 2019-02-19 RCSB JCH "Initial release" 2019-09-18 RCSB ##