data_906 # _chem_comp.id 906 _chem_comp.name "1-(2-aminopyridin-4-yl)-3-[(3S)-5-{4-[(E)-(ethoxyimino)methyl]phenoxy}-3-methylpentyl]imidazolidin-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H31 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-11-12 _chem_comp.pdbx_modified_date 2014-02-07 _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 425.524 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 906 _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 ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 906 CAA CAA C 0 1 N N N 95.370 261.066 105.399 12.264 0.766 2.033 CAA 906 1 906 CAB CAB C 0 1 N N N 107.992 261.242 101.925 -0.123 0.805 1.112 CAB 906 2 906 NAC NAC N 0 1 N N N 111.625 268.246 94.041 -8.312 3.360 -0.151 NAC 906 3 906 OAD OAD O 0 1 N N N 109.877 265.636 97.336 -4.627 0.849 0.767 OAD 906 4 906 CAE CAE C 0 1 N N N 99.868 262.099 104.180 8.487 0.223 -0.820 CAE 906 5 906 CAF CAF C 0 1 Y N N 113.549 265.226 93.746 -9.481 0.008 -0.557 CAF 906 6 906 CAG CAG C 0 1 Y N N 112.944 264.431 94.712 -8.368 -0.755 -0.280 CAG 906 7 906 CAH CAH C 0 1 Y N N 100.691 261.240 102.073 6.517 -0.060 -2.315 CAH 906 8 906 CAI CAI C 0 1 Y N N 102.133 262.514 103.519 6.172 0.048 0.075 CAI 906 9 906 CAJ CAJ C 0 1 Y N N 101.734 261.107 101.164 5.160 -0.206 -2.500 CAJ 906 10 906 CAK CAK C 0 1 Y N N 103.178 262.361 102.616 4.815 -0.097 -0.119 CAK 906 11 906 CAL CAL C 0 1 Y N N 111.456 266.234 95.243 -7.153 1.271 0.102 CAL 906 12 906 CAM CAM C 0 1 N N N 96.459 261.021 104.326 10.744 0.611 1.942 CAM 906 13 906 CAN CAN C 0 1 N N N 105.261 261.875 101.178 2.147 -0.379 -0.422 CAN 906 14 906 CAO CAO C 0 1 N N N 106.368 261.847 100.123 0.682 -0.548 -0.829 CAO 906 15 906 CAP CAP C 0 1 N N N 108.828 262.223 99.787 -1.646 -0.852 0.027 CAP 906 16 906 CAQ CAQ C 0 1 N N N 108.793 263.498 98.945 -2.502 -0.988 1.287 CAQ 906 17 906 CAR CAR C 0 1 N N N 110.555 262.236 97.476 -4.466 -2.607 0.717 CAR 906 18 906 CAS CAS C 0 1 N N N 111.771 262.814 96.756 -5.931 -2.327 0.331 CAS 906 19 906 NAT NAT N 0 1 N N N 98.720 261.478 103.881 8.964 0.342 0.377 NAT 906 20 906 NAU NAU N 0 1 Y N N 113.081 266.528 93.535 -9.430 1.326 -0.507 NAU 906 21 906 OAV OAV O 0 1 N N N 97.643 261.625 104.851 10.359 0.491 0.572 OAV 906 22 906 OAW OAW O 0 1 N N N 104.040 261.382 100.620 2.968 -0.368 -1.592 OAW 906 23 906 CAX CAX C 0 1 N N N 110.301 264.489 97.198 -4.833 -0.346 0.680 CAX 906 24 906 CAY CAY C 0 1 Y N N 112.062 267.010 94.261 -8.316 1.970 -0.191 CAY 906 25 906 CAZ CAZ C 0 1 Y N N 100.890 261.952 103.250 7.034 0.068 -1.023 CAZ 906 26 906 CBA CBA C 0 1 Y N N 102.983 261.659 101.432 4.305 -0.225 -1.405 CBA 906 27 906 CBB CBB C 0 1 Y N N 111.902 264.940 95.480 -7.172 -0.119 0.058 CBB 906 28 906 CBC CBC C 0 1 N N S 107.683 262.231 100.800 -0.197 -0.559 0.423 CBC 906 29 906 NBD NBD N 0 1 N N N 109.871 263.466 97.932 -3.889 -1.268 0.908 NBD 906 30 906 NBE NBE N 0 1 N N N 111.292 264.160 96.370 -6.025 -0.859 0.346 NBE 906 31 906 HAA HAA H 0 1 N N N 94.451 260.604 105.009 12.571 1.660 1.489 HAA 906 32 906 HAAA HAAA H 0 0 N N N 95.709 260.514 106.288 12.558 0.858 3.078 HAAA 906 33 906 HAAB HAAB H 0 0 N N N 95.167 262.112 105.672 12.745 -0.108 1.595 HAAB 906 34 906 HAB HAB H 0 1 N N N 108.939 261.522 102.410 -0.476 1.577 0.427 HAB 906 35 906 HABA HABA H 0 0 N N N 107.180 261.265 102.667 -0.749 0.796 2.004 HABA 906 36 906 HABB HABB H 0 0 N N N 108.079 260.228 101.508 0.909 1.014 1.394 HABB 906 37 906 HNAC HNAC H 0 0 N N N 112.163 268.665 93.310 -7.500 3.836 0.080 HNAC 906 38 906 HNAA HNAA H 0 0 N N N 110.663 268.216 93.771 -9.122 3.853 -0.355 HNAA 906 39 906 HAE HAE H 0 1 N N N 99.992 262.676 105.084 9.153 0.238 -1.671 HAE 906 40 906 HAF HAF H 0 1 N N N 114.373 264.842 93.163 -10.408 -0.479 -0.823 HAF 906 41 906 HAG HAG H 0 1 N N N 113.283 263.417 94.866 -8.420 -1.833 -0.323 HAG 906 42 906 HAH HAH H 0 1 N N N 99.730 260.792 101.866 7.181 -0.050 -3.167 HAH 906 43 906 HAI HAI H 0 1 N N N 102.287 263.071 104.432 6.567 0.147 1.075 HAI 906 44 906 HAJ HAJ H 0 1 N N N 101.574 260.570 100.241 4.759 -0.305 -3.498 HAJ 906 45 906 HAK HAK H 0 1 N N N 104.145 262.789 102.835 4.148 -0.113 0.730 HAK 906 46 906 HAL HAL H 0 1 N N N 110.638 266.638 95.822 -6.246 1.799 0.359 HAL 906 47 906 HAM HAM H 0 1 N N N 96.666 259.976 104.052 10.437 -0.282 2.486 HAM 906 48 906 HAMA HAMA H 0 0 N N N 96.125 261.574 103.436 10.263 1.486 2.380 HAMA 906 49 906 HAN HAN H 0 1 N N N 105.553 261.243 102.030 2.268 0.561 0.116 HAN 906 50 906 HANA HANA H 0 0 N N N 105.113 262.909 101.523 2.443 -1.207 0.222 HANA 906 51 906 HAO HAO H 0 1 N N N 106.450 260.836 99.696 0.386 0.281 -1.473 HAO 906 52 906 HAOA HAOA H 0 0 N N N 106.138 262.565 99.323 0.560 -1.487 -1.367 HAOA 906 53 906 HAP HAP H 0 1 N N N 108.724 261.349 99.128 -1.686 -1.782 -0.542 HAP 906 54 906 HAPA HAPA H 0 0 N N N 109.787 262.167 100.323 -2.027 -0.035 -0.586 HAPA 906 55 906 HAQ HAQ H 0 1 N N N 107.819 263.573 98.438 -2.121 -1.805 1.900 HAQ 906 56 906 HAQA HAQA H 0 0 N N N 108.934 264.371 99.600 -2.462 -0.059 1.855 HAQA 906 57 906 HAR HAR H 0 1 N N N 109.921 261.654 96.791 -4.417 -3.181 1.642 HAR 906 58 906 HARA HARA H 0 0 N N N 110.854 261.604 98.325 -3.953 -3.134 -0.088 HARA 906 59 906 HAS HAS H 0 1 N N N 112.640 262.877 97.427 -6.146 -2.713 -0.665 HAS 906 60 906 HASA HASA H 0 0 N N N 112.034 262.215 95.872 -6.610 -2.760 1.066 HASA 906 61 906 HBC HBC H 0 1 N N N 107.587 263.241 101.226 0.155 -1.331 1.107 HBC 906 62 # 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 906 CAA CAM SING N N 1 906 CAB CBC SING N N 2 906 NAC CAY SING N N 3 906 OAD CAX DOUB N N 4 906 CAE NAT DOUB N E 5 906 CAE CAZ SING N N 6 906 CAF CAG DOUB Y N 7 906 CAF NAU SING Y N 8 906 CAG CBB SING Y N 9 906 CAH CAJ DOUB Y N 10 906 CAH CAZ SING Y N 11 906 CAI CAK SING Y N 12 906 CAI CAZ DOUB Y N 13 906 CAJ CBA SING Y N 14 906 CAK CBA DOUB Y N 15 906 CAL CAY SING Y N 16 906 CAL CBB DOUB Y N 17 906 CAM OAV SING N N 18 906 CAN CAO SING N N 19 906 CAN OAW SING N N 20 906 CAO CBC SING N N 21 906 CAP CAQ SING N N 22 906 CAP CBC SING N N 23 906 CAQ NBD SING N N 24 906 CAR CAS SING N N 25 906 CAR NBD SING N N 26 906 CAS NBE SING N N 27 906 NAT OAV SING N N 28 906 NAU CAY DOUB Y N 29 906 OAW CBA SING N N 30 906 CAX NBD SING N N 31 906 CAX NBE SING N N 32 906 CBB NBE SING N N 33 906 CAA HAA SING N N 34 906 CAA HAAA SING N N 35 906 CAA HAAB SING N N 36 906 CAB HAB SING N N 37 906 CAB HABA SING N N 38 906 CAB HABB SING N N 39 906 NAC HNAC SING N N 40 906 NAC HNAA SING N N 41 906 CAE HAE SING N N 42 906 CAF HAF SING N N 43 906 CAG HAG SING N N 44 906 CAH HAH SING N N 45 906 CAI HAI SING N N 46 906 CAJ HAJ SING N N 47 906 CAK HAK SING N N 48 906 CAL HAL SING N N 49 906 CAM HAM SING N N 50 906 CAM HAMA SING N N 51 906 CAN HAN SING N N 52 906 CAN HANA SING N N 53 906 CAO HAO SING N N 54 906 CAO HAOA SING N N 55 906 CAP HAP SING N N 56 906 CAP HAPA SING N N 57 906 CAQ HAQ SING N N 58 906 CAQ HAQA SING N N 59 906 CAR HAR SING N N 60 906 CAR HARA SING N N 61 906 CAS HAS SING N N 62 906 CAS HASA SING N N 63 906 CBC HBC SING N N 64 # 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 906 SMILES ACDLabs 12.01 "O=C2N(c1ccnc(N)c1)CCN2CCC(CCOc3ccc(\C=N\OCC)cc3)C" 906 InChI InChI 1.03 "InChI=1S/C23H31N5O3/c1-3-31-26-17-19-4-6-21(7-5-19)30-15-10-18(2)9-12-27-13-14-28(23(27)29)20-8-11-25-22(24)16-20/h4-8,11,16-18H,3,9-10,12-15H2,1-2H3,(H2,24,25)/b26-17+/t18-/m0/s1" 906 InChIKey InChI 1.03 SRJKGDFZRYDLKM-WYZSWBMLSA-N 906 SMILES_CANONICAL CACTVS 3.385 "CCO/N=C/c1ccc(OCC[C@@H](C)CCN2CCN(C2=O)c3ccnc(N)c3)cc1" 906 SMILES CACTVS 3.385 "CCON=Cc1ccc(OCC[CH](C)CCN2CCN(C2=O)c3ccnc(N)c3)cc1" 906 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCO/N=C/c1ccc(cc1)OCC[C@@H](C)CCN2CCN(C2=O)c3ccnc(c3)N" 906 SMILES "OpenEye OEToolkits" 1.7.6 "CCON=Cc1ccc(cc1)OCCC(C)CCN2CCN(C2=O)c3ccnc(c3)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 906 "SYSTEMATIC NAME" ACDLabs 12.01 "1-(2-aminopyridin-4-yl)-3-[(3S)-5-{4-[(E)-(ethoxyimino)methyl]phenoxy}-3-methylpentyl]imidazolidin-2-one" 906 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-(2-azanylpyridin-4-yl)-3-[(3S)-5-[4-[(E)-ethoxyiminomethyl]phenoxy]-3-methyl-pentyl]imidazolidin-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 906 "Create component" 2013-11-12 EBI 906 "Initial release" 2014-02-12 RCSB #