data_JDH # _chem_comp.id JDH _chem_comp.name "5-azanyl-3-[1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H27 N7" _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 2020-03-13 _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 425.529 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JDH _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 6QR8 _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 JDH C10 C1 C 0 1 Y N N -24.617 -18.698 11.493 4.091 2.224 1.172 C10 JDH 1 JDH C13 C2 C 0 1 Y N N -25.538 -22.179 10.611 1.374 4.107 -0.349 C13 JDH 2 JDH C15 C3 C 0 1 N N N -23.427 -23.418 10.956 0.121 2.410 -1.717 C15 JDH 3 JDH C17 C4 C 0 1 Y N N -23.051 -23.042 8.473 -2.036 2.701 -0.480 C17 JDH 4 JDH C20 C5 C 0 1 N N N -20.361 -24.253 5.935 -4.272 0.303 1.391 C20 JDH 5 JDH C22 C6 C 0 1 N N N -18.755 -22.930 6.598 -6.570 -0.446 1.243 C22 JDH 6 JDH C26 C7 C 0 1 N N N -16.934 -24.154 4.990 -6.045 -1.635 -1.309 C26 JDH 7 JDH C28 C8 C 0 1 Y N N -20.725 -24.635 8.522 -2.119 0.010 0.148 C28 JDH 8 JDH N01 N1 N 0 1 N N N -17.975 -16.595 13.006 5.934 -4.299 -0.221 N01 JDH 9 JDH C02 C9 C 0 1 Y N N -18.920 -17.657 12.749 4.954 -3.329 -0.134 C02 JDH 10 JDH N03 N2 N 0 1 Y N N -18.643 -18.986 12.638 3.623 -3.535 -0.184 N03 JDH 11 JDH N04 N3 N 0 1 Y N N -19.808 -19.644 12.404 2.953 -2.314 -0.063 N04 JDH 12 JDH C05 C10 C 0 1 Y N N -20.846 -18.781 12.416 3.831 -1.346 0.062 C05 JDH 13 JDH C06 C11 C 0 1 Y N N -22.298 -19.193 12.072 3.534 0.097 0.216 C06 JDH 14 JDH C07 C12 C 0 1 Y N N -22.508 -20.528 11.724 2.442 0.651 -0.442 C07 JDH 15 JDH C08 C13 C 0 1 Y N N -23.793 -20.977 11.294 2.172 2.007 -0.304 C08 JDH 16 JDH C09 C14 C 0 1 Y N N -24.839 -20.065 11.179 3.000 2.799 0.514 C09 JDH 17 JDH C11 C15 C 0 1 Y N N -23.346 -18.254 11.923 4.354 0.895 1.022 C11 JDH 18 JDH C12 C16 C 0 1 Y N N -25.960 -20.847 10.739 2.448 4.154 0.457 C12 JDH 19 JDH N14 N4 N 0 1 Y N N -24.244 -22.228 10.951 1.194 2.833 -0.813 N14 JDH 20 JDH C16 C17 C 0 1 Y N N -22.633 -23.623 9.681 -1.027 1.860 -0.910 C16 JDH 21 JDH C18 C18 C 0 1 Y N N -22.313 -23.261 7.288 -3.086 2.197 0.264 C18 JDH 22 JDH C19 C19 C 0 1 Y N N -21.153 -24.041 7.300 -3.127 0.852 0.579 C19 JDH 23 JDH N21 N5 N 0 1 N N N -19.065 -24.141 6.087 -5.350 -0.127 0.489 N21 JDH 24 JDH C23 C20 C 0 1 N N N -17.260 -22.747 6.789 -7.689 -0.811 0.265 C23 JDH 25 JDH N24 N6 N 0 1 N N N -16.512 -23.079 5.701 -7.266 -1.954 -0.555 N24 JDH 26 JDH C25 C21 C 0 1 N N N -16.257 -22.057 4.955 -7.076 -3.154 0.272 C25 JDH 27 JDH C27 C22 C 0 1 N N N -18.442 -24.319 4.893 -4.926 -1.270 -0.331 C27 JDH 28 JDH C29 C23 C 0 1 Y N N -21.466 -24.418 9.705 -1.072 0.513 -0.601 C29 JDH 29 JDH C30 C24 C 0 1 Y N N -20.315 -17.509 12.588 5.162 -1.963 0.027 C30 JDH 30 JDH C31 C25 C 0 1 N N N -21.013 -16.182 12.668 6.423 -1.292 0.130 C31 JDH 31 JDH N32 N7 N 0 1 N N N -21.479 -15.164 12.738 7.424 -0.760 0.211 N32 JDH 32 JDH H1 H1 H 0 1 N N N -25.428 -17.990 11.402 4.728 2.834 1.796 H1 JDH 33 JDH H2 H2 H 0 1 N N N -26.147 -23.013 10.295 0.747 4.951 -0.595 H2 JDH 34 JDH H3 H3 H 0 1 N N N -24.084 -24.289 11.099 -0.221 3.265 -2.299 H3 JDH 35 JDH H4 H4 H 0 1 N N N -22.721 -23.350 11.797 0.495 1.638 -2.389 H4 JDH 36 JDH H5 H5 H 0 1 N N N -23.938 -22.427 8.449 -2.001 3.753 -0.721 H5 JDH 37 JDH H6 H6 H 0 1 N N N -20.698 -23.498 5.210 -3.926 -0.550 1.976 H6 JDH 38 JDH H7 H7 H 0 1 N N N -20.586 -25.258 5.549 -4.646 1.076 2.062 H7 JDH 39 JDH H8 H8 H 0 1 N N N -19.121 -22.153 5.911 -6.378 -1.289 1.907 H8 JDH 40 JDH H9 H9 H 0 1 N N N -19.252 -22.821 7.573 -6.871 0.420 1.832 H9 JDH 41 JDH H10 H10 H 0 1 N N N -16.523 -25.057 5.465 -5.745 -2.502 -1.898 H10 JDH 42 JDH H11 H11 H 0 1 N N N -16.536 -24.063 3.969 -6.238 -0.793 -1.973 H11 JDH 43 JDH H12 H12 H 0 1 N N N -19.837 -25.249 8.544 -2.154 -1.042 0.390 H12 JDH 44 JDH H13 H13 H 0 1 N N N -17.054 -16.978 13.076 5.686 -5.231 -0.329 H13 JDH 45 JDH H14 H14 H 0 1 N N N -18.005 -15.934 12.257 6.870 -4.049 -0.174 H14 JDH 46 JDH H15 H15 H 0 1 N N N -17.738 -19.405 12.715 3.194 -4.399 -0.288 H15 JDH 47 JDH H16 H16 H 0 1 N N N -21.689 -21.230 11.781 1.812 0.033 -1.064 H16 JDH 48 JDH H17 H17 H 0 1 N N N -23.176 -17.209 12.136 5.200 0.455 1.529 H17 JDH 49 JDH H18 H18 H 0 1 N N N -26.954 -20.475 10.541 2.831 5.025 0.966 H18 JDH 50 JDH H19 H19 H 0 1 N N N -22.649 -22.820 6.361 -3.874 2.855 0.601 H19 JDH 51 JDH H21 H21 H 0 1 N N N -16.941 -23.377 7.632 -8.588 -1.076 0.822 H21 JDH 52 JDH H22 H22 H 0 1 N N N -17.070 -21.690 7.028 -7.900 0.042 -0.381 H22 JDH 53 JDH H24 H24 H 0 1 N N N -15.920 -21.219 5.583 -6.264 -2.983 0.978 H24 JDH 54 JDH H25 H25 H 0 1 N N N -15.466 -22.317 4.236 -7.994 -3.367 0.818 H25 JDH 55 JDH H26 H26 H 0 1 N N N -17.167 -21.765 4.410 -6.829 -4.001 -0.368 H26 JDH 56 JDH H27 H27 H 0 1 N N N -18.832 -23.579 4.178 -4.715 -2.123 0.315 H27 JDH 57 JDH H28 H28 H 0 1 N N N -18.663 -25.333 4.528 -4.028 -1.005 -0.888 H28 JDH 58 JDH H29 H29 H 0 1 N N N -21.138 -24.863 10.633 -0.284 -0.145 -0.938 H29 JDH 59 # # 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 JDH C27 C26 SING N N 1 JDH C27 N21 SING N N 2 JDH C25 N24 SING N N 3 JDH C26 N24 SING N N 4 JDH N24 C23 SING N N 5 JDH C20 N21 SING N N 6 JDH C20 C19 SING N N 7 JDH N21 C22 SING N N 8 JDH C22 C23 SING N N 9 JDH C18 C19 DOUB Y N 10 JDH C18 C17 SING Y N 11 JDH C19 C28 SING Y N 12 JDH C17 C16 DOUB Y N 13 JDH C28 C29 DOUB Y N 14 JDH C16 C29 SING Y N 15 JDH C16 C15 SING N N 16 JDH C13 C12 DOUB Y N 17 JDH C13 N14 SING Y N 18 JDH C12 C09 SING Y N 19 JDH N14 C15 SING N N 20 JDH N14 C08 SING Y N 21 JDH C09 C08 DOUB Y N 22 JDH C09 C10 SING Y N 23 JDH C08 C07 SING Y N 24 JDH C10 C11 DOUB Y N 25 JDH C07 C06 DOUB Y N 26 JDH C11 C06 SING Y N 27 JDH C06 C05 SING N N 28 JDH N04 C05 DOUB Y N 29 JDH N04 N03 SING Y N 30 JDH C05 C30 SING Y N 31 JDH C30 C31 SING N N 32 JDH C30 C02 DOUB Y N 33 JDH N03 C02 SING Y N 34 JDH C31 N32 TRIP N N 35 JDH C02 N01 SING N N 36 JDH C10 H1 SING N N 37 JDH C13 H2 SING N N 38 JDH C15 H3 SING N N 39 JDH C15 H4 SING N N 40 JDH C17 H5 SING N N 41 JDH C20 H6 SING N N 42 JDH C20 H7 SING N N 43 JDH C22 H8 SING N N 44 JDH C22 H9 SING N N 45 JDH C26 H10 SING N N 46 JDH C26 H11 SING N N 47 JDH C28 H12 SING N N 48 JDH N01 H13 SING N N 49 JDH N01 H14 SING N N 50 JDH N03 H15 SING N N 51 JDH C07 H16 SING N N 52 JDH C11 H17 SING N N 53 JDH C12 H18 SING N N 54 JDH C18 H19 SING N N 55 JDH C23 H21 SING N N 56 JDH C23 H22 SING N N 57 JDH C25 H24 SING N N 58 JDH C25 H25 SING N N 59 JDH C25 H26 SING N N 60 JDH C27 H27 SING N N 61 JDH C27 H28 SING N N 62 JDH C29 H29 SING N N 63 # # 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 JDH InChI InChI 1.03 "InChI=1S/C25H27N7/c1-30-10-12-31(13-11-30)16-18-2-4-19(5-3-18)17-32-9-8-20-6-7-21(14-23(20)32)24-22(15-26)25(27)29-28-24/h2-9,14H,10-13,16-17H2,1H3,(H3,27,28,29)" JDH InChIKey InChI 1.03 DTFOFBCTICVEIL-UHFFFAOYSA-N JDH SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)Cc2ccc(Cn3ccc4ccc(cc34)c5n[nH]c(N)c5C#N)cc2" JDH SMILES CACTVS 3.385 "CN1CCN(CC1)Cc2ccc(Cn3ccc4ccc(cc34)c5n[nH]c(N)c5C#N)cc2" JDH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1CCN(CC1)Cc2ccc(cc2)Cn3ccc4c3cc(cc4)c5c(c([nH]n5)N)C#N" JDH SMILES "OpenEye OEToolkits" 2.0.7 "CN1CCN(CC1)Cc2ccc(cc2)Cn3ccc4c3cc(cc4)c5c(c([nH]n5)N)C#N" # _pdbx_chem_comp_identifier.comp_id JDH _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 "5-azanyl-3-[1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-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 JDH "Create component" 2019-02-19 RCSB JDH "Initial release" 2020-03-18 RCSB ##