data_24V # _chem_comp.id 24V _chem_comp.name "9-cyclopentyl-N-(5-piperazin-1-ylpyridin-2-yl)pyrido[4,5]pyrrolo[1,2-d]pyrimidin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H26 N8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-03-13 _chem_comp.pdbx_modified_date 2014-09-05 _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 414.506 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 24V _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 4P41 _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 24V N1 N1 N 0 1 Y N N -28.710 19.195 -14.995 -6.208 -2.849 0.212 N1 24V 1 24V C10 C1 C 0 1 N N N -30.811 23.327 -15.428 -4.806 1.408 0.147 C10 24V 2 24V C13 C2 C 0 1 N N N -30.988 23.594 -17.768 -4.479 3.721 -0.556 C13 24V 3 24V C17 C3 C 0 1 Y N N -35.901 27.121 -12.404 3.460 -0.475 -0.329 C17 24V 4 24V C20 C4 C 0 1 Y N N -33.258 26.424 -12.885 2.850 2.182 -0.232 C20 24V 5 24V C21 C5 C 0 1 N N N -37.273 28.745 -14.553 5.913 -1.437 -0.360 C21 24V 6 24V C22 C6 C 0 1 N N N -37.782 30.062 -15.110 7.382 -1.855 -0.453 C22 24V 7 24V C24 C7 C 0 1 N N N -35.098 29.252 -15.333 6.556 0.555 0.855 C24 24V 8 24V C02 C8 C 0 1 Y N N -29.247 20.392 -15.292 -5.940 -1.559 0.205 C02 24V 9 24V C03 C9 C 0 1 Y N N -30.051 21.124 -14.346 -4.630 -1.110 0.106 C03 24V 10 24V C04 C10 C 0 1 Y N N -30.282 20.568 -13.079 -3.599 -2.063 0.013 C04 24V 11 24V C05 C11 C 0 1 Y N N -29.709 19.302 -12.788 -3.935 -3.416 0.025 C05 24V 12 24V C06 C12 C 0 1 Y N N -31.109 21.504 -12.356 -2.343 -1.308 -0.078 C06 24V 13 24V C07 C13 C 0 1 Y N N -31.682 21.554 -11.051 -1.000 -1.653 -0.189 C07 24V 14 24V N01 N2 N 0 1 Y N N -32.430 22.625 -10.678 -0.097 -0.688 -0.250 N01 24V 15 24V C08 C14 C 0 1 Y N N -32.642 23.657 -11.529 -0.458 0.588 -0.208 C08 24V 16 24V N02 N3 N 0 1 Y N N -32.107 23.640 -12.760 -1.723 0.962 -0.103 N02 24V 17 24V C09 C15 C 0 1 Y N N -31.337 22.574 -13.210 -2.694 0.057 -0.036 C09 24V 18 24V N03 N4 N 0 1 Y N N -30.685 22.321 -14.410 -4.059 0.151 0.074 N03 24V 19 24V C11 C16 C 0 1 N N N -29.515 23.780 -15.887 -4.345 2.226 1.367 C11 24V 20 24V C12 C17 C 0 1 N N N -29.763 24.318 -17.252 -3.788 3.556 0.820 C12 24V 21 24V C14 C18 C 0 1 N N N -31.484 22.774 -16.625 -4.514 2.270 -1.098 C14 24V 22 24V N04 N5 N 0 1 N N N -33.469 24.808 -11.038 0.524 1.562 -0.275 N04 24V 23 24V C16 C19 C 0 1 Y N N -34.030 25.815 -11.872 1.870 1.197 -0.275 C16 24V 24 24V N05 N6 N 0 1 Y N N -35.298 26.168 -11.653 2.200 -0.084 -0.316 N05 24V 25 24V C18 C20 C 0 1 Y N N -35.215 27.765 -13.425 4.491 0.452 -0.293 C18 24V 26 24V C19 C21 C 0 1 Y N N -33.873 27.400 -13.670 4.182 1.810 -0.244 C19 24V 27 24V N06 N7 N 0 1 N N N -35.878 28.779 -14.237 5.826 0.029 -0.307 N06 24V 28 24V N07 N8 N 0 1 N N N -37.046 30.447 -16.281 8.113 -1.329 0.708 N07 24V 29 24V C23 C22 C 0 1 N N N -35.630 30.513 -16.009 8.026 0.137 0.761 C23 24V 30 24V C2 C23 C 0 1 Y N N -28.924 18.641 -13.778 -5.264 -3.770 0.126 C2 24V 31 24V H1 H1 H 0 1 N N N -31.390 24.180 -15.045 -5.875 1.204 0.217 H1 24V 32 24V H2 H2 H 0 1 N N N -31.756 24.316 -18.084 -5.490 4.112 -0.436 H2 24V 33 24V H3 H3 H 0 1 N N N -30.722 22.947 -18.617 -3.890 4.364 -1.209 H3 24V 34 24V H4 H4 H 0 1 N N N -36.930 27.383 -12.206 3.691 -1.530 -0.363 H4 24V 35 24V H5 H5 H 0 1 N N N -32.227 26.144 -13.047 2.574 3.226 -0.199 H5 24V 36 24V H6 H6 H 0 1 N N N -37.835 28.510 -13.637 5.375 -1.802 -1.235 H6 24V 37 24V H7 H7 H 0 1 N N N -37.445 27.957 -15.301 5.470 -1.861 0.541 H7 24V 38 24V H8 H8 H 0 1 N N N -37.671 30.843 -14.343 7.451 -2.943 -0.464 H8 24V 39 24V H9 H9 H 0 1 N N N -38.845 29.954 -15.373 7.817 -1.454 -1.369 H9 24V 40 24V H10 H10 H 0 1 N N N -35.052 28.454 -16.088 6.488 1.643 0.865 H10 24V 41 24V H11 H11 H 0 1 N N N -34.084 29.465 -14.963 6.122 0.154 1.770 H11 24V 42 24V H12 H12 H 0 1 N N N -29.070 20.817 -16.269 -6.747 -0.845 0.277 H12 24V 43 24V H13 H13 H 0 1 N N N -29.867 18.843 -11.823 -3.168 -4.174 -0.045 H13 24V 44 24V H14 H14 H 0 1 N N N -31.521 20.740 -10.359 -0.700 -2.690 -0.224 H14 24V 45 24V H15 H15 H 0 1 N N N -28.802 22.943 -15.924 -5.190 2.418 2.028 H15 24V 46 24V H16 H16 H 0 1 N N N -29.123 24.567 -15.226 -3.566 1.686 1.905 H16 24V 47 24V H17 H17 H 0 1 N N N -28.899 24.120 -17.904 -2.706 3.495 0.699 H17 24V 48 24V H18 H18 H 0 1 N N N -29.949 25.401 -17.208 -4.052 4.381 1.482 H18 24V 49 24V H19 H19 H 0 1 N N N -32.576 22.866 -16.530 -3.550 2.001 -1.530 H19 24V 50 24V H20 H20 H 0 1 N N N -31.215 21.716 -16.764 -5.308 2.158 -1.837 H20 24V 51 24V H21 H21 H 0 1 N N N -33.638 24.872 -10.054 0.276 2.499 -0.321 H21 24V 52 24V H22 H22 H 0 1 N N N -33.322 27.877 -14.467 4.964 2.554 -0.216 H22 24V 53 24V H23 H23 H 0 1 N N N -37.362 31.346 -16.584 9.075 -1.634 0.698 H23 24V 54 24V H25 H25 H 0 1 N N N -35.096 30.654 -16.960 8.468 0.561 -0.140 H25 24V 55 24V H26 H26 H 0 1 N N N -35.438 31.373 -15.350 8.564 0.502 1.637 H26 24V 56 24V H27 H27 H 0 1 N N N -28.491 17.678 -13.552 -5.537 -4.814 0.137 H27 24V 57 # 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 24V C13 C12 SING N N 1 24V C13 C14 SING N N 2 24V C12 C11 SING N N 3 24V C14 C10 SING N N 4 24V N07 C23 SING N N 5 24V N07 C22 SING N N 6 24V C23 C24 SING N N 7 24V C11 C10 SING N N 8 24V C10 N03 SING N N 9 24V C24 N06 SING N N 10 24V C02 N1 DOUB Y N 11 24V C02 C03 SING Y N 12 24V C22 C21 SING N N 13 24V N1 C2 SING Y N 14 24V C21 N06 SING N N 15 24V N03 C03 SING Y N 16 24V N03 C09 SING Y N 17 24V C03 C04 DOUB Y N 18 24V N06 C18 SING N N 19 24V C2 C05 DOUB Y N 20 24V C19 C18 DOUB Y N 21 24V C19 C20 SING Y N 22 24V C18 C17 SING Y N 23 24V C09 N02 DOUB Y N 24 24V C09 C06 SING Y N 25 24V C04 C05 SING Y N 26 24V C04 C06 SING Y N 27 24V C20 C16 DOUB Y N 28 24V N02 C08 SING Y N 29 24V C17 N05 DOUB Y N 30 24V C06 C07 DOUB Y N 31 24V C16 N05 SING Y N 32 24V C16 N04 SING N N 33 24V C08 N04 SING N N 34 24V C08 N01 DOUB Y N 35 24V C07 N01 SING Y N 36 24V C10 H1 SING N N 37 24V C13 H2 SING N N 38 24V C13 H3 SING N N 39 24V C17 H4 SING N N 40 24V C20 H5 SING N N 41 24V C21 H6 SING N N 42 24V C21 H7 SING N N 43 24V C22 H8 SING N N 44 24V C22 H9 SING N N 45 24V C24 H10 SING N N 46 24V C24 H11 SING N N 47 24V C02 H12 SING N N 48 24V C05 H13 SING N N 49 24V C07 H14 SING N N 50 24V C11 H15 SING N N 51 24V C11 H16 SING N N 52 24V C12 H17 SING N N 53 24V C12 H18 SING N N 54 24V C14 H19 SING N N 55 24V C14 H20 SING N N 56 24V N04 H21 SING N N 57 24V C19 H22 SING N N 58 24V N07 H23 SING N N 59 24V C23 H25 SING N N 60 24V C23 H26 SING N N 61 24V C2 H27 SING N N 62 # 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 24V SMILES ACDLabs 12.01 "n1cc(ccc1Nc4nc3n(c2c(ccnc2)c3cn4)C5CCCC5)N6CCNCC6" 24V InChI InChI 1.03 "InChI=1S/C23H26N8/c1-2-4-16(3-1)31-20-15-25-8-7-18(20)19-14-27-23(29-22(19)31)28-21-6-5-17(13-26-21)30-11-9-24-10-12-30/h5-8,13-16,24H,1-4,9-12H2,(H,26,27,28,29)" 24V InChIKey InChI 1.03 MCPPMOSBWNMSOA-UHFFFAOYSA-N 24V SMILES_CANONICAL CACTVS 3.385 "C1CCC(C1)n2c3cnccc3c4cnc(Nc5ccc(cn5)N6CCNCC6)nc24" 24V SMILES CACTVS 3.385 "C1CCC(C1)n2c3cnccc3c4cnc(Nc5ccc(cn5)N6CCNCC6)nc24" 24V SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ncc1N2CCNCC2)Nc3ncc4c5ccncc5n(c4n3)C6CCCC6" 24V SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ncc1N2CCNCC2)Nc3ncc4c5ccncc5n(c4n3)C6CCCC6" # 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 24V "SYSTEMATIC NAME" ACDLabs 12.01 "9-cyclopentyl-N-[5-(piperazin-1-yl)pyridin-2-yl]-9H-pyrido[4',3':4,5]pyrrolo[2,3-d]pyrimidin-2-amine" 24V "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "9-cyclopentyl-N-(5-piperazin-1-ylpyridin-2-yl)pyrido[4,5]pyrrolo[1,2-d]pyrimidin-2-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 24V "Create component" 2014-03-13 RCSB 24V "Initial release" 2014-04-30 RCSB 24V "Modify descriptor" 2014-09-05 RCSB #