data_7VR # _chem_comp.id 7VR _chem_comp.name "4-((5-(2-oxo-3-(pyridin-4-yl)imidazolidin-1-yl)pentyl)oxy)benzaldehyde O-ethyl oxime" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H28 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-11-05 _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 396.483 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7VR _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 4CDQ _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 7VR CAA CAA C 0 1 N N N 95.107 261.011 105.063 11.925 1.723 1.367 CAA 7VR 1 7VR CAL CAL C 0 1 N N N 96.260 261.707 104.339 10.407 1.694 1.176 CAL 7VR 2 7VR OAV OAV O 0 1 N N N 97.471 261.384 105.023 10.014 0.415 0.674 OAV 7VR 3 7VR NAT NAT N 0 1 N N N 98.566 261.284 104.067 8.621 0.283 0.461 NAT 7VR 4 7VR CAC CAC C 0 1 N N N 99.641 262.041 104.320 8.138 -0.829 0.008 CAC 7VR 5 7VR CAY CAY C 0 1 Y N N 100.678 261.922 103.402 6.686 -0.967 -0.214 CAY 7VR 6 7VR CAI CAI C 0 1 Y N N 101.892 262.549 103.659 6.163 -2.166 -0.703 CAI 7VR 7 7VR CAK CAK C 0 1 Y N N 102.991 262.306 102.844 4.806 -2.291 -0.908 CAK 7VR 8 7VR CAH CAH C 0 1 Y N N 100.554 261.054 102.323 5.830 0.100 0.070 CAH 7VR 9 7VR CAJ CAJ C 0 1 Y N N 101.650 260.819 101.502 4.474 -0.033 -0.139 CAJ 7VR 10 7VR CAZ CAZ C 0 1 Y N N 102.867 261.439 101.764 3.959 -1.225 -0.630 CAZ 7VR 11 7VR OAW OAW O 0 1 N N N 103.938 261.161 100.974 2.622 -1.352 -0.835 OAW 7VR 12 7VR CAP CAP C 0 1 N N N 105.115 261.853 101.397 1.809 -0.218 -0.529 CAP 7VR 13 7VR CAN CAN C 0 1 N N N 106.260 261.387 100.498 0.344 -0.548 -0.821 CAN 7VR 14 7VR CAM CAM C 0 1 N N N 107.475 262.285 100.725 -0.527 0.667 -0.493 CAM 7VR 15 7VR CAO CAO C 0 1 N N N 108.461 262.047 99.581 -1.993 0.337 -0.785 CAO 7VR 16 7VR CAQ CAQ C 0 1 N N N 109.233 263.348 99.366 -2.864 1.551 -0.457 CAQ 7VR 17 7VR NBB NBB N 0 1 N N N 110.143 263.266 98.203 -4.267 1.236 -0.737 NBB 7VR 18 7VR CAX CAX C 0 1 N N N 110.482 264.297 97.433 -5.132 0.705 0.137 CAX 7VR 19 7VR OAB OAB O 0 1 N N N 110.028 265.428 97.604 -4.831 0.425 1.281 OAB 7VR 20 7VR CAR CAR C 0 1 N N N 110.686 262.030 97.600 -4.950 1.457 -2.020 CAR 7VR 21 7VR CAS CAS C 0 1 N N N 111.827 262.593 96.754 -6.385 0.957 -1.765 CAS 7VR 22 7VR NBC NBC N 0 1 N N N 111.367 263.976 96.489 -6.359 0.512 -0.364 NBC 7VR 23 7VR CBA CBA C 0 1 Y N N 111.886 264.775 95.559 -7.442 -0.025 0.334 CBA 7VR 24 7VR CAF CAF C 0 1 Y N N 111.450 266.090 95.431 -7.312 -0.415 1.666 CAF 7VR 25 7VR CAD CAD C 0 1 Y N N 111.982 266.917 94.449 -8.406 -0.941 2.320 CAD 7VR 26 7VR NAU NAU N 0 1 Y N N 112.977 266.429 93.594 -9.563 -1.078 1.701 NAU 7VR 27 7VR CAE CAE C 0 1 Y N N 113.404 265.101 93.713 -9.726 -0.721 0.441 CAE 7VR 28 7VR CAG CAG C 0 1 Y N N 112.834 264.274 94.673 -8.683 -0.181 -0.282 CAG 7VR 29 7VR HAA1 HAA1 H 0 0 N N N 94.160 261.244 104.555 12.224 2.699 1.750 HAA1 7VR 30 7VR HAA2 HAA2 H 0 0 N N N 95.271 259.923 105.052 12.216 0.949 2.078 HAA2 7VR 31 7VR HAA3 HAA3 H 0 0 N N N 95.061 261.364 106.104 12.415 1.542 0.411 HAA3 7VR 32 7VR HAL1 HAL1 H 0 0 N N N 96.314 261.355 103.298 9.917 1.875 2.133 HAL1 7VR 33 7VR HAL2 HAL2 H 0 0 N N N 96.104 262.796 104.350 10.115 2.468 0.466 HAL2 7VR 34 7VR HAC HAC H 0 1 N N N 99.698 262.697 105.176 8.798 -1.656 -0.207 HAC 7VR 35 7VR HAI HAI H 0 1 N N N 101.981 263.227 104.495 6.821 -2.994 -0.920 HAI 7VR 36 7VR HAH HAH H 0 1 N N N 99.612 260.565 102.124 6.230 1.028 0.452 HAH 7VR 37 7VR HAK HAK H 0 1 N N N 103.936 262.788 103.048 4.401 -3.218 -1.286 HAK 7VR 38 7VR HAJ HAJ H 0 1 N N N 101.557 260.152 100.657 3.812 0.791 0.080 HAJ 7VR 39 7VR HAP1 HAP1 H 0 0 N N N 104.972 262.939 101.293 1.921 0.035 0.525 HAP1 7VR 40 7VR HAP2 HAP2 H 0 0 N N N 105.338 261.611 102.447 2.120 0.628 -1.141 HAP2 7VR 41 7VR HAN1 HAN1 H 0 0 N N N 106.520 260.347 100.743 0.232 -0.801 -1.875 HAN1 7VR 42 7VR HAN2 HAN2 H 0 0 N N N 105.949 261.448 99.445 0.032 -1.394 -0.209 HAN2 7VR 43 7VR HAM1 HAM1 H 0 0 N N N 107.163 263.340 100.735 -0.415 0.920 0.561 HAM1 7VR 44 7VR HAM2 HAM2 H 0 0 N N N 107.950 262.034 101.685 -0.216 1.513 -1.105 HAM2 7VR 45 7VR HAO1 HAO1 H 0 0 N N N 109.156 261.237 99.846 -2.105 0.084 -1.840 HAO1 7VR 46 7VR HAO2 HAO2 H 0 0 N N N 107.916 261.777 98.664 -2.304 -0.509 -0.173 HAO2 7VR 47 7VR HAQ1 HAQ1 H 0 0 N N N 108.514 264.164 99.198 -2.752 1.805 0.597 HAQ1 7VR 48 7VR HAQ2 HAQ2 H 0 0 N N N 109.827 263.562 100.267 -2.553 2.398 -1.069 HAQ2 7VR 49 7VR HAR1 HAR1 H 0 0 N N N 111.058 261.336 98.368 -4.954 2.517 -2.274 HAR1 7VR 50 7VR HAR2 HAR2 H 0 0 N N N 109.935 261.521 96.978 -4.477 0.875 -2.811 HAR2 7VR 51 7VR HAS1 HAS1 H 0 0 N N N 112.776 262.588 97.310 -7.102 1.769 -1.892 HAS1 7VR 52 7VR HAS2 HAS2 H 0 0 N N N 111.947 262.027 95.819 -6.625 0.127 -2.429 HAS2 7VR 53 7VR HAF HAF H 0 1 N N N 110.692 266.471 96.100 -6.367 -0.306 2.178 HAF 7VR 54 7VR HAG HAG H 0 1 N N N 113.129 263.237 94.732 -8.825 0.114 -1.311 HAG 7VR 55 7VR HAD HAD H 0 1 N N N 111.629 267.932 94.346 -8.314 -1.246 3.352 HAD 7VR 56 7VR HAE HAE H 0 1 N N N 114.175 264.720 93.060 -10.690 -0.850 -0.029 HAE 7VR 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 7VR CAA CAL SING N N 1 7VR CAL OAV SING N N 2 7VR OAV NAT SING N N 3 7VR NAT CAC DOUB N E 4 7VR CAC CAY SING N N 5 7VR CAY CAI SING Y N 6 7VR CAY CAH DOUB Y N 7 7VR CAI CAK DOUB Y N 8 7VR CAK CAZ SING Y N 9 7VR CAH CAJ SING Y N 10 7VR CAJ CAZ DOUB Y N 11 7VR CAZ OAW SING N N 12 7VR OAW CAP SING N N 13 7VR CAP CAN SING N N 14 7VR CAN CAM SING N N 15 7VR CAM CAO SING N N 16 7VR CAO CAQ SING N N 17 7VR CAQ NBB SING N N 18 7VR NBB CAX SING N N 19 7VR NBB CAR SING N N 20 7VR CAX OAB DOUB N N 21 7VR CAX NBC SING N N 22 7VR CAR CAS SING N N 23 7VR CAS NBC SING N N 24 7VR NBC CBA SING N N 25 7VR CBA CAF DOUB Y N 26 7VR CBA CAG SING Y N 27 7VR CAF CAD SING Y N 28 7VR CAD NAU DOUB Y N 29 7VR NAU CAE SING Y N 30 7VR CAE CAG DOUB Y N 31 7VR CAA HAA1 SING N N 32 7VR CAA HAA2 SING N N 33 7VR CAA HAA3 SING N N 34 7VR CAL HAL1 SING N N 35 7VR CAL HAL2 SING N N 36 7VR CAC HAC SING N N 37 7VR CAI HAI SING N N 38 7VR CAH HAH SING N N 39 7VR CAK HAK SING N N 40 7VR CAJ HAJ SING N N 41 7VR CAP HAP1 SING N N 42 7VR CAP HAP2 SING N N 43 7VR CAN HAN1 SING N N 44 7VR CAN HAN2 SING N N 45 7VR CAM HAM1 SING N N 46 7VR CAM HAM2 SING N N 47 7VR CAO HAO1 SING N N 48 7VR CAO HAO2 SING N N 49 7VR CAQ HAQ1 SING N N 50 7VR CAQ HAQ2 SING N N 51 7VR CAR HAR1 SING N N 52 7VR CAR HAR2 SING N N 53 7VR CAS HAS1 SING N N 54 7VR CAS HAS2 SING N N 55 7VR CAF HAF SING N N 56 7VR CAG HAG SING N N 57 7VR CAD HAD SING N N 58 7VR CAE HAE SING N N 59 # 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 7VR SMILES ACDLabs 12.01 "O=C2N(c1ccncc1)CCN2CCCCCOc3ccc(\C=N\OCC)cc3" 7VR InChI InChI 1.03 "InChI=1S/C22H28N4O3/c1-2-29-24-18-19-6-8-21(9-7-19)28-17-5-3-4-14-25-15-16-26(22(25)27)20-10-12-23-13-11-20/h6-13,18H,2-5,14-17H2,1H3/b24-18+" 7VR InChIKey InChI 1.03 TVKWRLSBRIRPDH-HKOYGPOVSA-N 7VR SMILES_CANONICAL CACTVS 3.385 "CCO\N=C\c1ccc(OCCCCCN2CCN(C2=O)c3ccncc3)cc1" 7VR SMILES CACTVS 3.385 "CCON=Cc1ccc(OCCCCCN2CCN(C2=O)c3ccncc3)cc1" 7VR SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCO/N=C/c1ccc(cc1)OCCCCCN2CCN(C2=O)c3ccncc3" 7VR SMILES "OpenEye OEToolkits" 1.9.2 "CCON=Cc1ccc(cc1)OCCCCCN2CCN(C2=O)c3ccncc3" # 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 7VR "SYSTEMATIC NAME" ACDLabs 12.01 "1-(5-{4-[(E)-(ethoxyimino)methyl]phenoxy}pentyl)-3-(pyridin-4-yl)imidazolidin-2-one" 7VR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-[5-[4-[(E)-ethoxyiminomethyl]phenoxy]pentyl]-3-pyridin-4-yl-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 7VR "Create component" 2013-11-05 EBI 7VR "Initial release" 2014-02-12 RCSB 7VR "Modify descriptor" 2014-09-05 RCSB #