data_7J5 # _chem_comp.id 7J5 _chem_comp.name "4-[3-[(3s)-5-[4-[(e)-ethoxyiminomethyl]phenoxy]-3-methyl-pentyl]-2-oxidanylidene-imidazolidin-1-yl]pyridine-2-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H31 N5 O4" _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 2014-09-05 _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 453.534 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7J5 _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 4CEW _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 7J5 CAA CAA C 0 1 N N N 95.008 261.550 105.260 12.750 -1.041 -2.045 CAA 7J5 1 7J5 CAB CAB C 0 1 N N N 108.316 261.732 101.600 0.373 -0.529 -1.136 CAB 7J5 2 7J5 CAF CAF C 0 1 N N N 99.612 262.095 104.286 8.997 -0.405 0.819 CAF 7J5 3 7J5 CAG CAG C 0 1 Y N N 113.961 265.419 93.542 -8.944 0.651 0.547 CAG 7J5 4 7J5 CAH CAH C 0 1 Y N N 113.281 264.612 94.497 -7.791 1.371 0.292 CAH 7J5 5 7J5 CAI CAI C 0 1 Y N N 101.823 262.776 103.659 7.039 -0.073 2.319 CAI 7J5 6 7J5 CAJ CAJ C 0 1 Y N N 100.642 261.098 102.247 6.694 -0.097 -0.073 CAJ 7J5 7 7J5 CAK CAK C 0 1 Y N N 102.952 262.711 102.799 5.689 0.130 2.508 CAK 7J5 8 7J5 CAL CAL C 0 1 Y N N 101.782 261.033 101.380 5.345 0.106 0.124 CAL 7J5 9 7J5 CAM CAM C 0 1 Y N N 111.483 266.300 94.715 -6.673 -0.700 -0.146 CAM 7J5 10 7J5 CAN CAN C 0 1 N N N 96.148 261.396 104.280 11.240 -0.818 -1.952 CAN 7J5 11 7J5 CAO CAO C 0 1 N N N 105.338 261.667 101.236 2.692 0.503 0.433 CAO 7J5 12 7J5 CAP CAP C 0 1 N N N 106.314 261.473 100.099 1.236 0.728 0.844 CAP 7J5 13 7J5 CAQ CAQ C 0 1 N N N 108.489 262.220 99.176 -1.073 1.166 -0.005 CAQ 7J5 14 7J5 CAR CAR C 0 1 N N N 109.292 263.513 99.038 -1.919 1.377 -1.262 CAR 7J5 15 7J5 CAS CAS C 0 1 N N N 110.997 262.313 97.473 -3.807 3.069 -0.646 CAS 7J5 16 7J5 CAT CAT C 0 1 N N N 111.755 262.787 96.263 -5.285 2.846 -0.271 CAT 7J5 17 7J5 CAY CAY C 0 1 N N N 111.656 268.366 93.361 -7.937 -2.830 0.042 CAY 7J5 18 7J5 CAZ CAZ C 0 1 N N N 110.536 264.529 97.080 -4.279 0.827 -0.675 CAZ 7J5 19 7J5 NAC NAC N 0 1 N N N 110.494 268.724 93.935 -9.094 -3.468 0.304 NAC 7J5 20 7J5 NAU NAU N 0 1 N N N 98.400 261.707 103.912 9.470 -0.511 -0.380 NAU 7J5 21 7J5 NAV NAV N 0 1 Y N N 113.357 266.671 93.208 -8.955 -0.662 0.460 NAV 7J5 22 7J5 OAD OAD O 0 1 N N N 112.269 269.099 92.516 -6.948 -3.466 -0.263 OAD 7J5 23 7J5 OAE OAE O 0 1 N N N 110.007 265.642 97.261 -4.129 -0.373 -0.797 OAE 7J5 24 7J5 OAW OAW O 0 1 N N N 97.337 261.860 104.879 10.857 -0.720 -0.578 OAW 7J5 25 7J5 OAX OAX O 0 1 N N N 103.979 261.710 100.774 3.509 0.420 1.603 OAX 7J5 26 7J5 CBA CBA C 0 1 Y N N 100.673 261.975 103.389 7.552 -0.188 1.025 CBA 7J5 27 7J5 CBB CBB C 0 1 Y N N 102.938 261.837 101.651 4.839 0.220 1.413 CBB 7J5 28 7J5 CBC CBC C 0 1 Y N N 112.026 265.031 95.113 -6.627 0.691 -0.063 CBC 7J5 29 7J5 CBD CBD C 0 1 Y N N 112.173 267.109 93.758 -7.870 -1.352 0.125 CBD 7J5 30 7J5 CBE CBE C 0 1 N N S 107.572 262.298 100.374 0.361 0.817 -0.408 CBE 7J5 31 7J5 NBF NBF N 0 1 N N N 110.232 263.492 97.891 -3.293 1.711 -0.876 NBF 7J5 32 7J5 NBG NBG N 0 1 N N N 111.432 264.243 96.086 -5.446 1.385 -0.328 NBG 7J5 33 7J5 HAA1 HAA1 H 0 0 N N N 94.076 261.190 104.799 13.271 -0.203 -1.582 HAA1 7J5 34 7J5 HAA2 HAA2 H 0 0 N N N 95.221 260.962 106.165 13.014 -1.963 -1.528 HAA2 7J5 35 7J5 HAA3 HAA3 H 0 0 N N N 94.897 262.611 105.530 13.042 -1.116 -3.093 HAA3 7J5 36 7J5 HAN1 HAN1 H 0 0 N N N 96.261 260.336 104.010 10.976 0.104 -2.470 HAN1 7J5 37 7J5 HAN2 HAN2 H 0 0 N N N 95.938 261.984 103.375 10.719 -1.656 -2.415 HAN2 7J5 38 7J5 HAB1 HAB1 H 0 0 N N N 109.219 262.331 101.790 -0.016 -1.303 -0.475 HAB1 7J5 39 7J5 HAB2 HAB2 H 0 0 N N N 107.657 261.773 102.480 -0.250 -0.466 -2.028 HAB2 7J5 40 7J5 HAB3 HAB3 H 0 0 N N N 108.603 260.688 101.405 1.395 -0.777 -1.423 HAB3 7J5 41 7J5 HBE HBE H 0 1 N N N 107.293 263.345 100.565 0.751 1.591 -1.070 HBE 7J5 42 7J5 HAF HAF H 0 1 N N N 99.775 262.499 105.274 9.659 -0.475 1.669 HAF 7J5 43 7J5 HAG HAG H 0 1 N N N 114.889 265.101 93.091 -9.846 1.174 0.827 HAG 7J5 44 7J5 HAH HAH H 0 1 N N N 113.707 263.659 94.775 -7.792 2.448 0.366 HAH 7J5 45 7J5 HAI HAI H 0 1 N N N 101.835 263.432 104.517 7.700 -0.139 3.171 HAI 7J5 46 7J5 HAK HAK H 0 1 N N N 103.822 263.317 103.005 5.292 0.219 3.508 HAK 7J5 47 7J5 HAJ HAJ H 0 1 N N N 99.769 260.495 102.046 7.087 -0.185 -1.075 HAJ 7J5 48 7J5 HAL HAL H 0 1 N N N 101.770 260.378 100.522 4.681 0.177 -0.725 HAL 7J5 49 7J5 HAM HAM H 0 1 N N N 110.551 266.644 95.139 -5.792 -1.262 -0.418 HAM 7J5 50 7J5 HAO1 HAO1 H 0 0 N N N 105.447 260.832 101.944 2.771 -0.426 -0.132 HAO1 7J5 51 7J5 HAO2 HAO2 H 0 0 N N N 105.570 262.613 101.746 3.028 1.335 -0.186 HAO2 7J5 52 7J5 HAP1 HAP1 H 0 0 N N N 106.581 260.409 100.020 0.900 -0.104 1.463 HAP1 7J5 53 7J5 HAP2 HAP2 H 0 0 N N N 105.853 261.806 99.157 1.157 1.657 1.409 HAP2 7J5 54 7J5 HAQ1 HAQ1 H 0 0 N N N 107.887 262.068 98.268 -1.071 2.079 0.590 HAQ1 7J5 55 7J5 HAQ2 HAQ2 H 0 0 N N N 109.181 261.375 99.303 -1.494 0.350 0.583 HAQ2 7J5 56 7J5 HAR1 HAR1 H 0 0 N N N 108.590 264.349 98.901 -1.499 2.193 -1.850 HAR1 7J5 57 7J5 HAR2 HAR2 H 0 0 N N N 109.869 263.667 99.962 -1.921 0.464 -1.857 HAR2 7J5 58 7J5 HAS1 HAS1 H 0 0 N N N 110.325 261.482 97.214 -3.729 3.666 -1.555 HAS1 7J5 59 7J5 HAS2 HAS2 H 0 0 N N N 111.687 261.992 98.267 -3.272 3.548 0.174 HAS2 7J5 60 7J5 HAT1 HAT1 H 0 0 N N N 112.836 262.656 96.419 -5.483 3.214 0.736 HAT1 7J5 61 7J5 HAT2 HAT2 H 0 0 N N N 111.441 262.220 95.374 -5.941 3.332 -0.993 HAT2 7J5 62 7J5 HAC1 HAC1 H 0 0 N N N 110.072 269.601 93.705 -9.138 -4.436 0.249 HAC1 7J5 63 7J5 HAC2 HAC2 H 0 0 N N N 110.052 268.114 94.592 -9.884 -2.960 0.548 HAC2 7J5 64 # 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 7J5 CAA CAN SING N N 1 7J5 CAB CBE SING N N 2 7J5 CAF NAU DOUB N E 3 7J5 CAF CBA SING N N 4 7J5 CAG CAH SING Y N 5 7J5 CAG NAV DOUB Y N 6 7J5 CAH CBC DOUB Y N 7 7J5 CAI CAK DOUB Y N 8 7J5 CAI CBA SING Y N 9 7J5 CAJ CAL SING Y N 10 7J5 CAJ CBA DOUB Y N 11 7J5 CAK CBB SING Y N 12 7J5 CAL CBB DOUB Y N 13 7J5 CAM CBC SING Y N 14 7J5 CAM CBD DOUB Y N 15 7J5 CAN OAW SING N N 16 7J5 CAO CAP SING N N 17 7J5 CAO OAX SING N N 18 7J5 CAP CBE SING N N 19 7J5 CAQ CAR SING N N 20 7J5 CAQ CBE SING N N 21 7J5 CAR NBF SING N N 22 7J5 CAS CAT SING N N 23 7J5 CAS NBF SING N N 24 7J5 CAT NBG SING N N 25 7J5 CAY NAC SING N N 26 7J5 CAY OAD DOUB N N 27 7J5 CAY CBD SING N N 28 7J5 CAZ OAE DOUB N N 29 7J5 CAZ NBF SING N N 30 7J5 CAZ NBG SING N N 31 7J5 NAU OAW SING N N 32 7J5 NAV CBD SING Y N 33 7J5 OAX CBB SING N N 34 7J5 CBC NBG SING N N 35 7J5 CAA HAA1 SING N N 36 7J5 CAA HAA2 SING N N 37 7J5 CAA HAA3 SING N N 38 7J5 CAN HAN1 SING N N 39 7J5 CAN HAN2 SING N N 40 7J5 CAB HAB1 SING N N 41 7J5 CAB HAB2 SING N N 42 7J5 CAB HAB3 SING N N 43 7J5 CBE HBE SING N N 44 7J5 CAF HAF SING N N 45 7J5 CAG HAG SING N N 46 7J5 CAH HAH SING N N 47 7J5 CAI HAI SING N N 48 7J5 CAK HAK SING N N 49 7J5 CAJ HAJ SING N N 50 7J5 CAL HAL SING N N 51 7J5 CAM HAM SING N N 52 7J5 CAO HAO1 SING N N 53 7J5 CAO HAO2 SING N N 54 7J5 CAP HAP1 SING N N 55 7J5 CAP HAP2 SING N N 56 7J5 CAQ HAQ1 SING N N 57 7J5 CAQ HAQ2 SING N N 58 7J5 CAR HAR1 SING N N 59 7J5 CAR HAR2 SING N N 60 7J5 CAS HAS1 SING N N 61 7J5 CAS HAS2 SING N N 62 7J5 CAT HAT1 SING N N 63 7J5 CAT HAT2 SING N N 64 7J5 NAC HAC1 SING N N 65 7J5 NAC HAC2 SING N N 66 # 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 7J5 SMILES ACDLabs 12.01 "O=C(N)c3nccc(N2C(=O)N(CCC(CCOc1ccc(\C=N\OCC)cc1)C)CC2)c3" 7J5 InChI InChI 1.03 "InChI=1S/C24H31N5O4/c1-3-33-27-17-19-4-6-21(7-5-19)32-15-10-18(2)9-12-28-13-14-29(24(28)31)20-8-11-26-22(16-20)23(25)30/h4-8,11,16-18H,3,9-10,12-15H2,1-2H3,(H2,25,30)/b27-17+/t18-/m0/s1" 7J5 InChIKey InChI 1.03 HTAIKSXDOLYLJK-CICSQNLLSA-N 7J5 SMILES_CANONICAL CACTVS 3.385 "CCO/N=C/c1ccc(OCC[C@@H](C)CCN2CCN(C2=O)c3ccnc(c3)C(N)=O)cc1" 7J5 SMILES CACTVS 3.385 "CCON=Cc1ccc(OCC[CH](C)CCN2CCN(C2=O)c3ccnc(c3)C(N)=O)cc1" 7J5 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCO/N=C/c1ccc(cc1)OCC[C@@H](C)CCN2CCN(C2=O)c3ccnc(c3)C(=O)N" 7J5 SMILES "OpenEye OEToolkits" 1.9.2 "CCON=Cc1ccc(cc1)OCCC(C)CCN2CCN(C2=O)c3ccnc(c3)C(=O)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 7J5 "SYSTEMATIC NAME" ACDLabs 12.01 "4-{3-[(3S)-5-{4-[(E)-(ethoxyimino)methyl]phenoxy}-3-methylpentyl]-2-oxoimidazolidin-1-yl}pyridine-2-carboxamide" 7J5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[3-[(3S)-5-[4-[(E)-ethoxyiminomethyl]phenoxy]-3-methyl-pentyl]-2-oxidanylidene-imidazolidin-1-yl]pyridine-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7J5 "Create component" 2013-11-12 EBI 7J5 "Initial release" 2014-02-12 RCSB 7J5 "Modify descriptor" 2014-09-05 RCSB #