data_881 # _chem_comp.id 881 _chem_comp.name "N',N''-{furan-2,5-diylbis[3-(piperidin-4-yloxy)benzene-4,1-diyl]}dipyridine-2-carboximidamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C38 H40 N8 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms DB1880 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-08-24 _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 656.776 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 881 _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 3OIE _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 881 NAA NAA N 0 1 N N N 10.148 20.292 13.126 -7.129 -0.186 2.120 NAA 881 1 881 NAB NAB N 0 1 N N N 11.215 23.757 1.141 7.129 0.223 2.125 NAB 881 2 881 CAC CAC C 0 1 Y N N 8.627 16.186 15.637 -11.332 -1.174 -0.458 CAC 881 3 881 CAD CAD C 0 1 Y N N 15.308 24.539 -1.436 11.328 1.192 -0.465 CAD 881 4 881 CAE CAE C 0 1 Y N N 9.876 16.760 15.550 -10.322 -1.226 -1.407 CAE 881 5 881 CAF CAF C 0 1 Y N N 15.521 25.164 -0.200 10.320 1.220 -1.416 CAF 881 6 881 CAG CAG C 0 1 Y N N 7.581 16.699 14.932 -11.012 -0.891 0.860 CAG 881 7 881 CAH CAH C 0 1 Y N N 14.107 23.837 -1.661 11.008 0.932 0.857 CAH 881 8 881 CAI CAI C 0 1 Y N N 10.029 17.905 14.750 -9.019 -0.993 -1.000 CAI 881 9 881 CAJ CAJ C 0 1 Y N N 14.576 25.106 0.817 9.018 0.984 -1.007 CAJ 881 10 881 CAK CAK C 0 1 Y N N 8.890 21.024 10.577 -4.617 -1.284 1.331 CAK 881 11 881 CAL CAL C 0 1 Y N N 11.599 23.905 4.817 4.617 1.281 1.327 CAL 881 12 881 CAM CAM C 0 1 Y N N 6.869 24.857 8.136 -0.699 -0.052 3.038 CAM 881 13 881 CAN CAN C 0 1 Y N N 7.386 25.442 7.023 0.700 0.054 3.038 CAN 881 14 881 CAO CAO C 0 1 Y N N 8.815 22.010 9.607 -3.328 -1.183 1.769 CAO 881 15 881 CAP CAP C 0 1 Y N N 10.566 23.914 5.757 3.328 1.181 1.765 CAP 881 16 881 CAQ CAQ C 0 1 Y N N 6.826 21.696 11.426 -4.273 0.601 -0.152 CAQ 881 17 881 CAR CAR C 0 1 Y N N 10.572 25.711 3.649 4.274 -0.610 -0.149 CAR 881 18 881 CAS CAS C 0 1 N N N 3.216 22.318 9.056 -2.074 3.961 -3.187 CAS 881 19 881 CAT CAT C 0 1 N N N 2.927 24.729 9.666 -4.018 4.495 -1.842 CAT 881 20 881 CAU CAU C 0 1 N N N 9.287 29.482 5.036 2.076 -3.981 -3.172 CAU 881 21 881 CAV CAV C 0 1 N N N 6.839 28.993 4.973 4.019 -4.510 -1.825 CAV 881 22 881 CAW CAW C 0 1 N N N 3.560 22.087 10.542 -1.514 3.059 -2.084 CAW 881 23 881 CAX CAX C 0 1 N N N 3.399 24.374 11.112 -3.516 3.610 -0.699 CAX 881 24 881 CAY CAY C 0 1 N N N 9.479 28.836 3.664 1.515 -3.076 -2.072 CAY 881 25 881 CAZ CAZ C 0 1 N N N 7.018 28.378 3.608 3.517 -3.621 -0.685 CAZ 881 26 881 NBA NBA N 0 1 Y N N 7.752 17.783 14.169 -9.765 -0.673 1.221 NBA 881 27 881 NBB NBB N 0 1 Y N N 13.194 23.820 -0.675 9.763 0.711 1.220 NBB 881 28 881 NBC NBC N 0 1 N N N 2.388 23.546 8.932 -2.872 5.036 -2.584 NBC 881 29 881 NBD NBD N 0 1 N N N 7.891 30.034 5.171 2.873 -5.054 -2.565 NBD 881 30 881 NBE NBE N 0 1 N N N 8.003 19.869 12.501 -6.395 -0.501 -0.068 NBE 881 31 881 NBF NBF N 0 1 N N N 12.551 24.792 2.792 6.396 0.493 -0.069 NBF 881 32 881 OBG OBG O 0 1 N N N 5.584 23.519 10.341 -2.155 1.671 -0.209 OBG 881 33 881 OBH OBH O 0 1 N N N 8.556 26.671 4.542 2.156 -1.681 -0.203 OBH 881 34 881 OBI OBI O 0 1 Y N N 8.648 23.763 7.598 0.000 -0.002 0.954 OBI 881 35 881 CBJ CBJ C 0 1 N N N 9.024 19.553 13.226 -7.383 -0.462 0.794 CBJ 881 36 881 CBK CBK C 0 1 N N N 12.375 24.338 1.522 7.383 0.476 0.795 CBK 881 37 881 CBL CBL C 0 1 Y N N 7.923 20.858 11.537 -5.105 -0.395 0.367 CBL 881 38 881 CBM CBM C 0 1 Y N N 11.611 24.797 3.742 5.106 0.388 0.366 CBM 881 39 881 CBN CBN C 0 1 Y N N 8.927 18.425 14.060 -8.769 -0.714 0.343 CBN 881 40 881 CBO CBO C 0 1 Y N N 13.384 24.418 0.545 8.767 0.729 0.341 CBO 881 41 881 CBP CBP C 0 1 Y N N 6.675 22.680 10.423 -2.968 0.705 0.290 CBP 881 42 881 CBQ CBQ C 0 1 Y N N 9.543 25.762 4.613 2.969 -0.713 0.293 CBQ 881 43 881 CBR CBR C 0 1 Y N N 7.658 23.812 8.473 -1.096 -0.084 1.734 CBR 881 44 881 CBS CBS C 0 1 Y N N 8.511 24.784 6.696 1.097 0.081 1.733 CBS 881 45 881 CBT CBT C 0 1 Y N N 7.697 22.845 9.493 -2.487 -0.190 1.258 CBT 881 46 881 CBU CBU C 0 1 Y N N 9.512 24.854 5.678 2.488 0.186 1.257 CBU 881 47 881 CBV CBV C 0 1 N N N 4.377 23.231 11.155 -2.673 2.469 -1.276 CBV 881 48 881 CBW CBW C 0 1 N N N 8.449 27.719 3.488 2.674 -2.482 -1.267 CBW 881 49 881 HNAA HNAA H 0 0 N N N 10.958 20.045 13.658 -6.222 -0.011 2.414 HNAA 881 50 881 HNAB HNAB H 0 0 N N N 10.172 21.087 12.520 -7.859 -0.163 2.759 HNAB 881 51 881 HNAC HNAC H 0 0 N N N 11.111 23.413 0.208 6.242 -0.052 2.406 HNAC 881 52 881 HNAD HNAD H 0 0 N N N 10.461 23.672 1.792 7.837 0.321 2.781 HNAD 881 53 881 HAC HAC H 0 1 N N N 8.476 15.323 16.269 -12.358 -1.347 -0.744 HAC 881 54 881 HAD HAD H 0 1 N N N 16.059 24.595 -2.210 12.354 1.367 -0.753 HAD 881 55 881 HAE HAE H 0 1 N N N 10.716 16.341 16.083 -10.547 -1.445 -2.440 HAE 881 56 881 HAF HAF H 0 1 N N N 16.442 25.704 -0.034 10.544 1.421 -2.453 HAF 881 57 881 HAG HAG H 0 1 N N N 6.611 16.229 14.990 -11.796 -0.850 1.601 HAG 881 58 881 HAH HAH H 0 1 N N N 13.926 23.329 -2.596 11.791 0.909 1.600 HAH 881 59 881 HAI HAI H 0 1 N N N 10.994 18.383 14.667 -8.208 -1.026 -1.713 HAI 881 60 881 HAJ HAJ H 0 1 N N N 14.752 25.571 1.776 8.208 0.999 -1.721 HAJ 881 61 881 HAK HAK H 0 1 N N N 9.742 20.360 10.578 -5.260 -2.056 1.726 HAK 881 62 881 HAL HAL H 0 1 N N N 12.405 23.194 4.923 5.261 2.054 1.720 HAL 881 63 881 HAM HAM H 0 1 N N N 5.980 25.173 8.661 -1.340 -0.102 3.906 HAM 881 64 881 HAN HAN H 0 1 N N N 6.967 26.286 6.495 1.341 0.104 3.906 HAN 881 65 881 HAO HAO H 0 1 N N N 9.640 22.138 8.921 -2.956 -1.872 2.514 HAO 881 66 881 HAP HAP H 0 1 N N N 10.572 23.190 6.559 2.957 1.872 2.507 HAP 881 67 881 HAQ HAQ H 0 1 N N N 6.035 21.591 12.153 -4.649 1.287 -0.896 HAQ 881 68 881 HAR HAR H 0 1 N N N 10.550 26.401 2.818 4.650 -1.299 -0.891 HAR 881 69 881 HAS HAS H 0 1 N N N 4.144 22.439 8.477 -1.251 4.394 -3.755 HAS 881 70 881 HASA HASA H 0 0 N N N 2.655 21.455 8.669 -2.704 3.371 -3.853 HASA 881 71 881 HAT HAT H 0 1 N N N 2.133 25.487 9.735 -4.639 3.903 -2.514 HAT 881 72 881 HATA HATA H 0 0 N N N 3.788 25.124 9.106 -4.607 5.316 -1.434 HATA 881 73 881 HAU HAU H 0 1 N N N 9.452 28.725 5.817 1.252 -4.417 -3.738 HAU 881 74 881 HAUA HAUA H 0 0 N N N 10.011 30.302 5.152 2.705 -3.394 -3.840 HAUA 881 75 881 HAV HAV H 0 1 N N N 5.843 29.454 5.045 4.640 -3.921 -2.499 HAV 881 76 881 HAVA HAVA H 0 0 N N N 6.935 28.216 5.746 4.608 -5.330 -1.413 HAVA 881 77 881 HAW HAW H 0 1 N N N 2.619 21.995 11.104 -0.935 2.252 -2.533 HAW 881 78 881 HAWA HAWA H 0 0 N N N 4.150 21.162 10.620 -0.873 3.645 -1.425 HAWA 881 79 881 HAX HAX H 0 1 N N N 3.888 25.261 11.542 -2.906 4.204 -0.019 HAX 881 80 881 HAXA HAXA H 0 0 N N N 2.515 24.093 11.703 -4.367 3.196 -0.159 HAXA 881 81 881 HAY HAY H 0 1 N N N 9.341 29.593 2.877 0.936 -2.270 -2.524 HAY 881 82 881 HAYA HAYA H 0 0 N N N 10.494 28.417 3.592 0.874 -3.659 -1.412 HAYA 881 83 881 HAZ HAZ H 0 1 N N N 6.250 27.605 3.456 2.908 -4.213 -0.003 HAZ 881 84 881 HAZA HAZA H 0 0 N N N 6.915 29.161 2.842 4.368 -3.205 -0.146 HAZA 881 85 881 HNBC HNBC H 0 0 N N N 2.336 23.784 7.962 -2.301 5.621 -1.991 HNBC 881 86 881 HNBD HNBD H 0 0 N N N 7.789 30.415 6.090 2.303 -5.637 -1.970 HNBD 881 87 881 HBV HBV H 0 1 N N N 4.759 23.016 12.164 -3.293 1.851 -1.926 HBV 881 88 881 HBW HBW H 0 1 N N N 8.623 27.238 2.514 3.294 -1.867 -1.919 HBW 881 89 # # 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 881 NAA CBJ SING N N 1 881 NAB CBK SING N N 2 881 CAC CAE DOUB Y N 3 881 CAC CAG SING Y N 4 881 CAD CAF DOUB Y N 5 881 CAD CAH SING Y N 6 881 CAE CAI SING Y N 7 881 CAF CAJ SING Y N 8 881 CAG NBA DOUB Y N 9 881 CAH NBB DOUB Y N 10 881 CAI CBN DOUB Y N 11 881 CAJ CBO DOUB Y N 12 881 CAK CAO DOUB Y N 13 881 CAK CBL SING Y N 14 881 CAL CAP DOUB Y N 15 881 CAL CBM SING Y N 16 881 CAM CAN SING Y N 17 881 CAM CBR DOUB Y N 18 881 CAN CBS DOUB Y N 19 881 CAO CBT SING Y N 20 881 CAP CBU SING Y N 21 881 CAQ CBL DOUB Y N 22 881 CAQ CBP SING Y N 23 881 CAR CBM DOUB Y N 24 881 CAR CBQ SING Y N 25 881 CAS CAW SING N N 26 881 CAS NBC SING N N 27 881 CAT CAX SING N N 28 881 CAT NBC SING N N 29 881 CAU CAY SING N N 30 881 CAU NBD SING N N 31 881 CAV CAZ SING N N 32 881 CAV NBD SING N N 33 881 CAW CBV SING N N 34 881 CAX CBV SING N N 35 881 CAY CBW SING N N 36 881 CAZ CBW SING N N 37 881 NBA CBN SING Y N 38 881 NBB CBO SING Y N 39 881 NBE CBJ DOUB N N 40 881 NBE CBL SING N N 41 881 NBF CBK DOUB N N 42 881 NBF CBM SING N N 43 881 OBG CBP SING N N 44 881 OBG CBV SING N N 45 881 OBH CBQ SING N N 46 881 OBH CBW SING N N 47 881 OBI CBR SING Y N 48 881 OBI CBS SING Y N 49 881 CBJ CBN SING N N 50 881 CBK CBO SING N N 51 881 CBP CBT DOUB Y N 52 881 CBQ CBU DOUB Y N 53 881 CBR CBT SING Y N 54 881 CBS CBU SING Y N 55 881 NAA HNAA SING N N 56 881 NAA HNAB SING N N 57 881 NAB HNAC SING N N 58 881 NAB HNAD SING N N 59 881 CAC HAC SING N N 60 881 CAD HAD SING N N 61 881 CAE HAE SING N N 62 881 CAF HAF SING N N 63 881 CAG HAG SING N N 64 881 CAH HAH SING N N 65 881 CAI HAI SING N N 66 881 CAJ HAJ SING N N 67 881 CAK HAK SING N N 68 881 CAL HAL SING N N 69 881 CAM HAM SING N N 70 881 CAN HAN SING N N 71 881 CAO HAO SING N N 72 881 CAP HAP SING N N 73 881 CAQ HAQ SING N N 74 881 CAR HAR SING N N 75 881 CAS HAS SING N N 76 881 CAS HASA SING N N 77 881 CAT HAT SING N N 78 881 CAT HATA SING N N 79 881 CAU HAU SING N N 80 881 CAU HAUA SING N N 81 881 CAV HAV SING N N 82 881 CAV HAVA SING N N 83 881 CAW HAW SING N N 84 881 CAW HAWA SING N N 85 881 CAX HAX SING N N 86 881 CAX HAXA SING N N 87 881 CAY HAY SING N N 88 881 CAY HAYA SING N N 89 881 CAZ HAZ SING N N 90 881 CAZ HAZA SING N N 91 881 NBC HNBC SING N N 92 881 NBD HNBD SING N N 93 881 CBV HBV SING N N 94 881 CBW HBW SING N N 95 # # 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 881 SMILES ACDLabs 12.01 "n1ccccc1/C(=N/c7ccc(c5oc(c4c(OC2CCNCC2)cc(\N=C(\c3ncccc3)N)cc4)cc5)c(OC6CCNCC6)c7)N" 881 SMILES_CANONICAL CACTVS 3.370 "NC(=Nc1ccc(c2oc(cc2)c3ccc(cc3OC4CCNCC4)N=C(N)c5ccccn5)c(OC6CCNCC6)c1)c7ccccn7" 881 SMILES CACTVS 3.370 "NC(=Nc1ccc(c2oc(cc2)c3ccc(cc3OC4CCNCC4)N=C(N)c5ccccn5)c(OC6CCNCC6)c1)c7ccccn7" 881 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(ncc1)/C(=N/c2cc(c(cc2)c3oc(cc3)c4c(cc(cc4)/N=C(\N)/c5ncccc5)OC6CCNCC6)OC7CCNCC7)/N" 881 SMILES "OpenEye OEToolkits" 1.7.0 "c1ccnc(c1)C(=Nc2ccc(c(c2)OC3CCNCC3)c4ccc(o4)c5ccc(cc5OC6CCNCC6)N=C(c7ccccn7)N)N" 881 InChI InChI 1.03 "InChI=1S/C38H40N8O3/c39-37(31-5-1-3-17-43-31)45-25-7-9-29(35(23-25)47-27-13-19-41-20-14-27)33-11-12-34(49-33)30-10-8-26(46-38(40)32-6-2-4-18-44-32)24-36(30)48-28-15-21-42-22-16-28/h1-12,17-18,23-24,27-28,41-42H,13-16,19-22H2,(H2,39,45)(H2,40,46)" 881 InChIKey InChI 1.03 ZOPMAKJQIUYLIW-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 881 "SYSTEMATIC NAME" ACDLabs 12.01 "N',N''-{furan-2,5-diylbis[3-(piperidin-4-yloxy)benzene-4,1-diyl]}dipyridine-2-carboximidamide" 881 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N'-[4-[5-[4-[(Z)-[azanyl(pyridin-2-yl)methylidene]amino]-2-piperidin-4-yloxy-phenyl]furan-2-yl]-3-piperidin-4-yloxy-phenyl]pyridine-2-carboximidamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 881 "Create component" 2010-08-24 RCSB 881 "Modify aromatic_flag" 2011-06-04 RCSB 881 "Modify descriptor" 2011-06-04 RCSB 881 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 881 _pdbx_chem_comp_synonyms.name DB1880 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##