data_IHI # _chem_comp.id IHI _chem_comp.name "9-CYCLOPENTYL-6-[2-(3-IMIDAZOL-1-YL-PROPOXY)-PHENYLAMINO]-9H-PURINE-2-CARBONITRILE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H24 N8 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms NVP-ABI491 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-08-18 _chem_comp.pdbx_modified_date 2021-03-01 _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 428.490 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IHI _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1U9W _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 IHI C01 C01 C 0 1 Y N N 62.992 12.371 -7.998 6.469 -6.223 -2.897 C01 IHI 1 IHI N02 N02 N 0 1 Y N N 61.808 12.187 -7.547 6.763 -5.041 -2.398 N02 IHI 2 IHI C03 C03 C 0 1 Y N N 61.522 13.337 -6.812 7.894 -4.648 -3.067 C03 IHI 3 IHI C04 C04 C 0 1 Y N N 62.541 14.213 -6.812 8.283 -5.613 -3.982 C04 IHI 4 IHI N05 N05 N 0 1 Y N N 63.606 13.563 -7.533 7.362 -6.612 -3.860 N05 IHI 5 IHI C07 C07 C 0 1 Y N N 60.394 13.656 -6.124 8.680 -3.502 -2.988 C07 IHI 6 IHI N08 N08 N 0 1 Y N N 62.478 15.463 -6.175 9.340 -5.569 -4.808 N08 IHI 7 IHI N09 N09 N 0 1 Y N N 60.297 14.858 -5.476 9.764 -3.390 -3.793 N09 IHI 8 IHI C10 C10 C 0 1 Y N N 61.315 15.739 -5.522 10.023 -4.416 -4.640 C10 IHI 9 IHI N11 N11 N 0 1 N N N 59.402 12.668 -6.120 8.360 -2.472 -2.087 N11 IHI 10 IHI C12 C12 C 0 1 N N N 64.925 14.101 -7.946 7.324 -7.865 -4.610 C12 IHI 11 IHI C13 C13 C 0 1 N N N 65.039 15.616 -7.973 7.180 -7.662 -6.128 C13 IHI 12 IHI C14 C14 C 0 1 N N N 64.825 15.890 -9.429 8.011 -8.778 -6.744 C14 IHI 13 IHI C15 C15 C 0 1 N N N 65.752 14.857 -10.073 9.191 -8.898 -5.795 C15 IHI 14 IHI C16 C16 C 0 1 N N N 65.382 13.588 -9.323 8.561 -8.764 -4.413 C16 IHI 15 IHI N27 N27 N 0 1 N N N 62.307 17.858 -4.888 12.112 -4.122 -6.144 N27 IHI 16 IHI C32 C32 C 0 1 Y N N 58.207 12.775 -5.403 8.962 -1.228 -1.800 C32 IHI 17 IHI C33 C33 C 0 1 Y N N 57.530 14.023 -5.134 9.654 -0.553 -2.806 C33 IHI 18 IHI C34 C34 C 0 1 Y N N 56.328 14.017 -4.368 10.254 0.677 -2.536 C34 IHI 19 IHI C35 C35 C 0 1 Y N N 55.785 12.797 -3.858 10.163 1.232 -1.260 C35 IHI 20 IHI C36 C36 C 0 1 Y N N 56.440 11.570 -4.116 9.471 0.558 -0.254 C36 IHI 21 IHI C37 C37 C 0 1 Y N N 57.654 11.554 -4.883 8.871 -0.672 -0.524 C37 IHI 22 IHI O38 O38 O 0 1 N N N 58.262 10.260 -5.146 8.200 -1.315 0.473 O38 IHI 23 IHI C39 C39 C 0 1 N N N 59.133 9.658 -4.222 8.657 -1.097 1.806 C39 IHI 24 IHI C26 C26 C 0 1 N N N 61.124 17.034 -4.797 11.171 -4.254 -5.467 C26 IHI 25 IHI C40 C40 C 0 1 N N N ? ? ? 8.344 -2.334 2.639 C40 IHI 26 IHI C41 C41 C 0 1 N N N ? ? ? 8.812 -2.223 4.089 C41 IHI 27 IHI N51 N51 N 0 1 Y N N ? ? ? 8.466 -3.378 4.909 N51 IHI 28 IHI C52 C52 C 0 1 Y N N ? ? ? 7.323 -3.527 5.627 C52 IHI 29 IHI N53 N53 N 0 1 Y N N ? ? ? 7.305 -4.678 6.262 N53 IHI 30 IHI C54 C54 C 0 1 Y N N ? ? ? 8.492 -5.280 5.927 C54 IHI 31 IHI C55 C55 C 0 1 Y N N ? ? ? 9.232 -4.485 5.084 C55 IHI 32 IHI H01 H01 H 0 1 N N N 63.479 11.682 -8.671 5.631 -6.840 -2.603 H01 IHI 33 IHI H11 H11 H 0 1 N N N 59.557 11.840 -6.660 7.528 -2.656 -1.530 H11 IHI 34 IHI H12 H12 H 0 1 N N N 65.578 13.721 -7.146 6.440 -8.383 -4.219 H12 IHI 35 IHI H131 1H13 H 0 0 N N N 64.285 16.105 -7.339 7.581 -6.686 -6.431 H131 IHI 36 IHI H132 2H13 H 0 0 N N N 65.988 16.004 -7.576 6.135 -7.705 -6.450 H132 IHI 37 IHI H141 1H14 H 0 0 N N N 63.776 15.751 -9.729 8.322 -8.547 -7.767 H141 IHI 38 IHI H142 2H14 H 0 0 N N N 65.041 16.928 -9.724 7.437 -9.712 -6.760 H142 IHI 39 IHI H151 1H15 H 0 0 N N N 65.577 14.763 -11.155 9.729 -9.843 -5.914 H151 IHI 40 IHI H152 2H15 H 0 0 N N N 66.818 15.116 -10.000 9.898 -8.078 -5.966 H152 IHI 41 IHI H161 1H16 H 0 0 N N N 66.242 12.908 -9.234 8.239 -9.752 -4.062 H161 IHI 42 IHI H162 2H16 H 0 0 N N N 64.606 13.002 -9.837 9.274 -8.368 -3.683 H162 IHI 43 IHI H33 H33 H 0 1 N N N 57.931 14.952 -5.510 9.732 -0.976 -3.805 H33 IHI 44 IHI H34 H34 H 0 1 N N N 55.819 14.949 -4.170 10.792 1.202 -3.320 H34 IHI 45 IHI H35 H35 H 0 1 N N N 54.875 12.812 -3.276 10.630 2.190 -1.050 H35 IHI 46 IHI H36 H36 H 0 1 N N N 56.028 10.647 -3.737 9.404 0.995 0.738 H36 IHI 47 IHI H391 1H39 H 0 0 N N N 59.966 8.955 -4.374 9.733 -0.904 1.770 H391 IHI 48 IHI H392 2H39 H 0 0 N N N 59.926 10.005 -3.543 8.147 -0.216 2.208 H392 IHI 49 IHI H401 1H40 H 0 0 N N N ? ? ? 7.259 -2.501 2.628 H401 IHI 50 IHI H402 2H40 H 0 0 N N N ? ? ? 8.781 -3.217 2.155 H402 IHI 51 IHI H411 1H41 H 0 0 N N N ? ? ? 9.897 -2.076 4.138 H411 IHI 52 IHI H412 2H41 H 0 0 N N N ? ? ? 8.352 -1.349 4.565 H412 IHI 53 IHI H52 H52 H 0 1 N N N ? ? ? 6.544 -2.778 5.655 H52 IHI 54 IHI H54 H54 H 0 1 N N N ? ? ? 8.754 -6.255 6.311 H54 IHI 55 IHI H55 H55 H 0 1 N N N ? ? ? 10.198 -4.615 4.616 H55 IHI 56 # # 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 IHI C01 N02 DOUB Y N 1 IHI C01 N05 SING Y N 2 IHI C01 H01 SING N N 3 IHI N02 C03 SING Y N 4 IHI C03 C04 DOUB Y N 5 IHI C03 C07 SING Y N 6 IHI C04 N05 SING Y N 7 IHI C04 N08 SING Y N 8 IHI N05 C12 SING N N 9 IHI C07 N09 DOUB Y N 10 IHI C07 N11 SING N N 11 IHI N08 C10 DOUB Y N 12 IHI N09 C10 SING Y N 13 IHI C10 C26 SING N N 14 IHI N11 C32 SING N N 15 IHI N11 H11 SING N N 16 IHI C12 C13 SING N N 17 IHI C12 C16 SING N N 18 IHI C12 H12 SING N N 19 IHI C13 C14 SING N N 20 IHI C13 H131 SING N N 21 IHI C13 H132 SING N N 22 IHI C14 C15 SING N N 23 IHI C14 H141 SING N N 24 IHI C14 H142 SING N N 25 IHI C15 C16 SING N N 26 IHI C15 H151 SING N N 27 IHI C15 H152 SING N N 28 IHI C16 H161 SING N N 29 IHI C16 H162 SING N N 30 IHI N27 C26 TRIP N N 31 IHI C32 C33 DOUB Y N 32 IHI C32 C37 SING Y N 33 IHI C33 C34 SING Y N 34 IHI C33 H33 SING N N 35 IHI C34 C35 DOUB Y N 36 IHI C34 H34 SING N N 37 IHI C35 C36 SING Y N 38 IHI C35 H35 SING N N 39 IHI C36 C37 DOUB Y N 40 IHI C36 H36 SING N N 41 IHI C37 O38 SING N N 42 IHI O38 C39 SING N N 43 IHI C39 C40 SING N N 44 IHI C39 H391 SING N N 45 IHI C39 H392 SING N N 46 IHI C40 C41 SING N N 47 IHI C40 H401 SING N N 48 IHI C40 H402 SING N N 49 IHI C41 N51 SING N N 50 IHI C41 H411 SING N N 51 IHI C41 H412 SING N N 52 IHI N51 C52 SING Y N 53 IHI N51 C55 SING Y N 54 IHI C52 N53 DOUB Y N 55 IHI C52 H52 SING N N 56 IHI N53 C54 SING Y N 57 IHI C54 C55 DOUB Y N 58 IHI C54 H54 SING N N 59 IHI C55 H55 SING N N 60 # # 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 IHI SMILES ACDLabs 10.04 "N#Cc3nc1c(ncn1C2CCCC2)c(n3)Nc5ccccc5OCCCn4ccnc4" IHI SMILES_CANONICAL CACTVS 3.341 "N#Cc1nc(Nc2ccccc2OCCCn3ccnc3)c4ncn(C5CCCC5)c4n1" IHI SMILES CACTVS 3.341 "N#Cc1nc(Nc2ccccc2OCCCn3ccnc3)c4ncn(C5CCCC5)c4n1" IHI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)Nc2c3c(nc(n2)C#N)n(cn3)C4CCCC4)OCCCn5ccnc5" IHI SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)Nc2c3c(nc(n2)C#N)n(cn3)C4CCCC4)OCCCn5ccnc5" IHI InChI InChI 1.03 "InChI=1S/C23H24N8O/c24-14-20-28-22(21-23(29-20)31(16-26-21)17-6-1-2-7-17)27-18-8-3-4-9-19(18)32-13-5-11-30-12-10-25-15-30/h3-4,8-10,12,15-17H,1-2,5-7,11,13H2,(H,27,28,29)" IHI InChIKey InChI 1.03 JJNKDTWKWYLERH-UHFFFAOYSA-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 IHI "SYSTEMATIC NAME" ACDLabs 10.04 "9-cyclopentyl-6-({2-[3-(1H-imidazol-1-yl)propoxy]phenyl}amino)-9H-purine-2-carbonitrile" IHI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "9-cyclopentyl-6-[[2-(3-imidazol-1-ylpropoxy)phenyl]amino]purine-2-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 IHI "Create component" 2004-08-18 RCSB IHI "Modify descriptor" 2011-06-04 RCSB IHI "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id IHI _pdbx_chem_comp_synonyms.name NVP-ABI491 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##