data_A2C # _chem_comp.id A2C _chem_comp.name "3,3'-[ethane-1,2-diylbis(nitrilomethylylidene)]bis(4-hydroxybenzenecarboximidamide)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H20 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-12-03 _chem_comp.pdbx_modified_date 2011-06-04 _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 352.390 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A2C _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 3AAV _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 A2C NAA NAA N 0 1 N N N -17.091 44.006 1.203 -6.647 1.526 -1.232 NAA A2C 1 A2C CAB CAB C 0 1 N N N -17.625 42.787 1.152 -5.502 0.838 -1.576 CAB A2C 2 A2C CAC CAC C 0 1 Y N N -17.371 41.968 0.059 -4.606 0.320 -0.519 CAC A2C 3 A2C CAD CAD C 0 1 Y N N -16.433 42.362 -0.887 -4.919 0.528 0.827 CAD A2C 4 A2C CAE CAE C 0 1 Y N N -16.178 41.553 -1.991 -4.088 0.048 1.815 CAE A2C 5 A2C CAF CAF C 0 1 Y N N -18.321 37.338 -7.956 4.175 1.431 -1.829 CAF A2C 6 A2C CAG CAG C 0 1 Y N N -19.113 36.587 -8.818 3.671 2.189 -0.795 CAG A2C 7 A2C CAH CAH C 0 1 Y N N -19.196 35.209 -8.646 3.234 1.574 0.381 CAH A2C 8 A2C CAI CAI C 0 1 N N N -19.269 34.530 -9.782 2.694 2.393 1.488 CAI A2C 9 A2C NAJ NAJ N 0 1 N N N -19.632 35.194 -10.833 2.287 1.819 2.585 NAJ A2C 10 A2C NAK NAK N 0 1 N N N -18.395 42.358 2.148 -5.210 0.645 -2.831 NAK A2C 11 A2C CAL CAL C 0 1 Y N N -18.058 40.767 -0.095 -3.453 -0.379 -0.866 CAL A2C 12 A2C CAM CAM C 0 1 Y N N -17.804 39.964 -1.200 -2.612 -0.865 0.133 CAM A2C 13 A2C CAN CAN C 0 1 Y N N -16.862 40.353 -2.146 -2.933 -0.645 1.482 CAN A2C 14 A2C OAO OAO O 0 1 N N N -16.592 39.553 -3.211 -2.117 -1.115 2.458 OAO A2C 15 A2C OAP OAP O 0 1 N N N -17.731 37.417 -5.770 4.746 -0.691 -2.733 OAP A2C 16 A2C CAQ CAQ C 0 1 Y N N -17.624 36.731 -6.937 4.253 0.051 -1.711 CAQ A2C 17 A2C CAR CAR C 0 1 Y N N -17.689 35.337 -6.761 3.822 -0.577 -0.532 CAR A2C 18 A2C CAS CAS C 0 1 Y N N -18.394 34.660 -7.644 3.307 0.190 0.512 CAS A2C 19 A2C NAT NAT N 0 1 N N N -18.901 33.258 -9.656 2.621 3.763 1.360 NAT A2C 20 A2C CAU CAU C 0 1 N N N -18.529 38.794 -1.394 -1.389 -1.606 -0.225 CAU A2C 21 A2C NAV NAV N 0 1 N N N -18.374 37.994 -2.401 -0.610 -2.057 0.705 NAV A2C 22 A2C CAW CAW C 0 1 N N N -17.606 36.745 -2.320 0.605 -2.794 0.348 CAW A2C 23 A2C CAX CAX C 0 1 N N N -17.858 35.871 -3.371 1.834 -1.998 0.794 CAX A2C 24 A2C NAY NAY N 0 1 N N N -16.998 35.346 -4.597 3.048 -2.676 0.335 NAY A2C 25 A2C CAZ CAZ C 0 1 N N N -16.911 34.557 -5.700 3.903 -2.043 -0.402 CAZ A2C 26 A2C HNAA HNAA H 0 0 N N N -17.269 44.597 1.989 -7.234 1.865 -1.925 HNAA A2C 27 A2C HNAB HNAB H 0 0 N N N -16.512 44.330 0.455 -6.866 1.666 -0.298 HNAB A2C 28 A2C HAD HAD H 0 1 N N N -15.902 43.295 -0.766 -5.816 1.067 1.093 HAD A2C 29 A2C HAE HAE H 0 1 N N N -15.449 41.858 -2.727 -4.336 0.212 2.854 HAE A2C 30 A2C HAF HAF H 0 1 N N N -18.253 38.408 -8.088 4.507 1.913 -2.737 HAF A2C 31 A2C HAG HAG H 0 1 N N N -19.659 37.070 -9.615 3.613 3.263 -0.893 HAG A2C 32 A2C HNAJ HNAJ H 0 0 N N N -19.810 36.156 -10.625 2.338 0.855 2.676 HNAJ A2C 33 A2C HNAK HNAK H 0 0 N N N -18.492 43.044 2.869 -5.798 0.985 -3.523 HNAK A2C 34 A2C HAL HAL H 0 1 N N N -18.786 40.461 0.642 -3.211 -0.544 -1.906 HAL A2C 35 A2C HOAO HOAO H 0 0 N N N -17.139 38.777 -3.172 -2.333 -2.010 2.754 HOAO A2C 36 A2C HOAP HOAP H 0 0 N N N -17.238 36.969 -5.092 5.710 -0.767 -2.735 HOAP A2C 37 A2C HAS HAS H 0 1 N N N -18.347 33.582 -7.588 2.970 -0.288 1.420 HAS A2C 38 A2C HNAT HNAT H 0 0 N N N -18.608 32.908 -8.766 2.924 4.190 0.543 HNAT A2C 39 A2C HNAC HNAC H 0 0 N N N -18.917 32.652 -10.451 2.267 4.300 2.086 HNAC A2C 40 A2C HAU HAU H 0 1 N N N -19.272 38.534 -0.655 -1.144 -1.774 -1.264 HAU A2C 41 A2C HAW HAW H 0 1 N N N -17.874 36.238 -1.381 0.601 -3.764 0.846 HAW A2C 42 A2C HAWA HAWA H 0 0 N N N -16.536 36.999 -2.334 0.639 -2.939 -0.731 HAWA A2C 43 A2C HAX HAX H 0 1 N N N -18.703 36.360 -3.877 1.793 -0.996 0.366 HAX A2C 44 A2C HAXA HAXA H 0 0 N N N -18.093 34.937 -2.840 1.846 -1.928 1.882 HAXA A2C 45 A2C HAZ HAZ H 0 1 N N N -16.411 33.605 -5.803 4.676 -2.589 -0.923 HAZ A2C 46 # 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 A2C NAJ CAI DOUB N N 1 A2C CAI NAT SING N N 2 A2C CAI CAH SING N N 3 A2C CAG CAH DOUB Y N 4 A2C CAG CAF SING Y N 5 A2C CAH CAS SING Y N 6 A2C CAF CAQ DOUB Y N 7 A2C CAS CAR DOUB Y N 8 A2C CAQ CAR SING Y N 9 A2C CAQ OAP SING N N 10 A2C CAR CAZ SING N N 11 A2C CAZ NAY DOUB N N 12 A2C NAY CAX SING N N 13 A2C CAX CAW SING N N 14 A2C OAO CAN SING N N 15 A2C NAV CAW SING N N 16 A2C NAV CAU DOUB N N 17 A2C CAN CAE DOUB Y N 18 A2C CAN CAM SING Y N 19 A2C CAE CAD SING Y N 20 A2C CAU CAM SING N N 21 A2C CAM CAL DOUB Y N 22 A2C CAD CAC DOUB Y N 23 A2C CAL CAC SING Y N 24 A2C CAC CAB SING N N 25 A2C CAB NAA SING N N 26 A2C CAB NAK DOUB N N 27 A2C NAA HNAA SING N N 28 A2C NAA HNAB SING N N 29 A2C CAD HAD SING N N 30 A2C CAE HAE SING N N 31 A2C CAF HAF SING N N 32 A2C CAG HAG SING N N 33 A2C NAJ HNAJ SING N N 34 A2C NAK HNAK SING N N 35 A2C CAL HAL SING N N 36 A2C OAO HOAO SING N N 37 A2C OAP HOAP SING N N 38 A2C CAS HAS SING N N 39 A2C NAT HNAT SING N N 40 A2C NAT HNAC SING N N 41 A2C CAU HAU SING N N 42 A2C CAW HAW SING N N 43 A2C CAW HAWA SING N N 44 A2C CAX HAX SING N N 45 A2C CAX HAXA SING N N 46 A2C CAZ HAZ SING N N 47 # 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 A2C SMILES_CANONICAL CACTVS 3.352 "NC(=N)c1ccc(O)c(C=NCCN=Cc2cc(ccc2O)C(N)=N)c1" A2C SMILES CACTVS 3.352 "NC(=N)c1ccc(O)c(C=NCCN=Cc2cc(ccc2O)C(N)=N)c1" A2C SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[H]/N=C(\N)/c1cc(c(cc1)O)C=NCCN=Cc2c(ccc(c2)/C(=N\[H])/N)O" A2C SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(c(cc1C(=N)N)C=NCCN=Cc2cc(ccc2O)C(=N)N)O" A2C InChI InChI 1.03 "InChI=1S/C18H20N6O2/c19-17(20)11-1-3-15(25)13(7-11)9-23-5-6-24-10-14-8-12(18(21)22)2-4-16(14)26/h1-4,7-10,25-26H,5-6H2,(H3,19,20)(H3,21,22)" A2C InChIKey InChI 1.03 YUJGWDWOHQDFJV-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 A2C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "3-[2-[(5-carbamimidoyl-2-hydroxy-phenyl)methylideneamino]ethyliminomethyl]-4-hydroxy-benzenecarboximidamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A2C "Create component" 2009-12-03 PDBJ A2C "Modify aromatic_flag" 2011-06-04 RCSB A2C "Modify descriptor" 2011-06-04 RCSB #