data_2CB # _chem_comp.id 2CB _chem_comp.name "6-{[2-(4-METHYLPIPERAZIN-1-YL)ETHYL]AMINO}-N-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)PYRIDINE-3-SULFONAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H29 N7 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-09-29 _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 407.534 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2CB _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 4A31 _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 2CB CAN CAN C 0 1 N N N 0.394 0.724 9.688 -6.534 -1.437 -0.708 CAN 2CB 1 2CB CAL CAL C 0 1 N N N -0.863 0.199 9.061 -7.707 -1.304 0.265 CAL 2CB 2 2CB NAY NAY N 0 1 N N N -0.928 -1.256 9.105 -8.101 0.109 0.363 NAY 2CB 3 2CB CAC CAC C 0 1 N N N -2.109 -1.722 8.423 -9.275 0.270 1.231 CAC 2CB 4 2CB CAM CAM C 0 1 N N N 0.294 -1.879 8.681 -6.980 0.934 0.835 CAM 2CB 5 2CB CAO CAO C 0 1 N N N 1.373 -1.295 9.527 -5.806 0.800 -0.139 CAO 2CB 6 2CB NAZ NAZ N 0 1 N N N 1.564 0.095 9.211 -5.413 -0.613 -0.236 NAZ 2CB 7 2CB CAK CAK C 0 1 N N N 2.649 0.795 9.912 -4.239 -0.773 -1.105 CAK 2CB 8 2CB CAJ CAJ C 0 1 N N N 2.633 2.271 9.530 -3.027 -0.105 -0.452 CAJ 2CB 9 2CB NAR NAR N 0 1 N N N 3.639 3.173 10.101 -1.856 -0.266 -1.319 NAR 2CB 10 2CB CAU CAU C 0 1 Y N N 3.534 3.988 11.129 -0.629 0.262 -0.933 CAU 2CB 11 2CB CAG CAG C 0 1 Y N N 4.568 4.838 11.317 -0.520 0.942 0.276 CAG 2CB 12 2CB CAH CAH C 0 1 Y N N 4.564 5.692 12.363 0.707 1.462 0.646 CAH 2CB 13 2CB NAP NAP N 0 1 Y N N 2.521 4.025 11.979 0.426 0.109 -1.718 NAP 2CB 14 2CB CAI CAI C 0 1 Y N N 2.498 4.831 12.994 1.609 0.595 -1.390 CAI 2CB 15 2CB CAV CAV C 0 1 Y N N 3.517 5.728 13.222 1.787 1.285 -0.208 CAV 2CB 16 2CB SBB SBB S 0 1 N N N 3.592 6.779 14.599 3.372 1.928 0.216 SBB 2CB 17 2CB OAE OAE O 0 1 N N N 4.179 7.929 14.138 4.126 1.964 -0.988 OAE 2CB 18 2CB OAF OAF O 0 1 N N N 2.352 6.978 15.041 3.137 3.075 1.021 OAF 2CB 19 2CB NAS NAS N 0 1 N N N 4.509 6.076 15.717 4.108 0.813 1.195 NAS 2CB 20 2CB CAX CAX C 0 1 Y N N 4.218 4.916 16.276 4.477 -0.444 0.677 CAX 2CB 21 2CB CAW CAW C 0 1 Y N N 4.493 3.650 15.911 3.896 -1.633 0.976 CAW 2CB 22 2CB CAB CAB C 0 1 N N N 5.254 3.215 14.720 2.742 -1.848 1.921 CAB 2CB 23 2CB NBA NBA N 0 1 Y N N 3.932 2.862 16.771 4.544 -2.596 0.268 NBA 2CB 24 2CB CAD CAD C 0 1 N N N 4.003 1.513 16.736 4.245 -4.030 0.288 CAD 2CB 25 2CB NAQ NAQ N 0 1 Y N N 3.363 3.454 17.633 5.549 -1.973 -0.483 NAQ 2CB 26 2CB CAT CAT C 0 1 Y N N 3.481 4.709 17.398 5.506 -0.687 -0.243 CAT 2CB 27 2CB CAA CAA C 0 1 N N N 2.918 5.799 18.261 6.410 0.354 -0.851 CAA 2CB 28 2CB HAN1 HAN1 H 0 0 N N N 0.466 1.801 9.476 -6.222 -2.480 -0.760 HAN1 2CB 29 2CB HAN2 HAN2 H 0 0 N N N 0.333 0.568 10.775 -6.842 -1.100 -1.698 HAN2 2CB 30 2CB HAL1 HAL1 H 0 0 N N N -1.728 0.610 9.602 -8.550 -1.891 -0.098 HAL1 2CB 31 2CB HAL2 HAL2 H 0 0 N N N -0.899 0.525 8.011 -7.407 -1.666 1.248 HAL2 2CB 32 2CB HAC1 HAC1 H 0 0 N N N -2.147 -2.821 8.463 -9.041 -0.098 2.230 HAC1 2CB 33 2CB HAC2 HAC2 H 0 0 N N N -3.003 -1.307 8.912 -9.545 1.324 1.286 HAC2 2CB 34 2CB HAC3 HAC3 H 0 0 N N N -2.079 -1.394 7.373 -10.110 -0.298 0.822 HAC3 2CB 35 2CB HAM1 HAM1 H 0 0 N N N 0.239 -2.967 8.830 -7.292 1.977 0.887 HAM1 2CB 36 2CB HAM2 HAM2 H 0 0 N N N 0.483 -1.664 7.619 -6.672 0.596 1.824 HAM2 2CB 37 2CB HAO1 HAO1 H 0 0 N N N 1.094 -1.390 10.587 -6.106 1.163 -1.122 HAO1 2CB 38 2CB HAO2 HAO2 H 0 0 N N N 2.311 -1.840 9.345 -4.964 1.388 0.225 HAO2 2CB 39 2CB HAK1 HAK1 H 0 0 N N N 2.507 0.696 10.998 -4.036 -1.834 -1.248 HAK1 2CB 40 2CB HAK2 HAK2 H 0 0 N N N 3.615 0.353 9.626 -4.435 -0.307 -2.070 HAK2 2CB 41 2CB HAJ1 HAJ1 H 0 0 N N N 2.742 2.320 8.437 -3.230 0.956 -0.309 HAJ1 2CB 42 2CB HAJ2 HAJ2 H 0 0 N N N 1.648 2.666 9.818 -2.831 -0.572 0.513 HAJ2 2CB 43 2CB HAR HAR H 0 1 N N N 4.405 2.574 10.336 -1.937 -0.740 -2.161 HAR 2CB 44 2CB HAG HAG H 0 1 N N N 5.400 4.834 10.628 -1.382 1.062 0.916 HAG 2CB 45 2CB HAH HAH H 0 1 N N N 5.404 6.353 12.516 0.822 1.994 1.579 HAH 2CB 46 2CB HAI HAI H 0 1 N N N 1.661 4.798 13.676 2.447 0.451 -2.055 HAI 2CB 47 2CB HAS HAS H 0 1 N N N 5.409 5.959 15.297 4.284 1.025 2.125 HAS 2CB 48 2CB HAB1 HAB1 H 0 0 N N N 6.319 3.118 14.980 1.803 -1.773 1.372 HAB1 2CB 49 2CB HAB2 HAB2 H 0 0 N N N 4.871 2.243 14.375 2.820 -2.837 2.372 HAB2 2CB 50 2CB HAB3 HAB3 H 0 0 N N N 5.138 3.960 13.919 2.766 -1.089 2.703 HAB3 2CB 51 2CB HAD1 HAD1 H 0 0 N N N 3.468 1.095 17.601 3.511 -4.258 -0.485 HAD1 2CB 52 2CB HAD2 HAD2 H 0 0 N N N 3.542 1.146 15.807 5.159 -4.594 0.099 HAD2 2CB 53 2CB HAD3 HAD3 H 0 0 N N N 5.057 1.200 16.770 3.844 -4.304 1.263 HAD3 2CB 54 2CB HAA1 HAA1 H 0 0 N N N 2.393 5.354 19.119 7.342 0.400 -0.287 HAA1 2CB 55 2CB HAA2 HAA2 H 0 0 N N N 3.736 6.439 18.624 6.624 0.090 -1.887 HAA2 2CB 56 2CB HAA3 HAA3 H 0 0 N N N 2.212 6.404 17.673 5.918 1.326 -0.818 HAA3 2CB 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 2CB CAN CAL SING N N 1 2CB CAN NAZ SING N N 2 2CB CAL NAY SING N N 3 2CB NAY CAC SING N N 4 2CB NAY CAM SING N N 5 2CB CAM CAO SING N N 6 2CB CAO NAZ SING N N 7 2CB NAZ CAK SING N N 8 2CB CAK CAJ SING N N 9 2CB CAJ NAR SING N N 10 2CB NAR CAU SING N N 11 2CB CAU CAG SING Y N 12 2CB CAU NAP DOUB Y N 13 2CB CAG CAH DOUB Y N 14 2CB CAH CAV SING Y N 15 2CB NAP CAI SING Y N 16 2CB CAI CAV DOUB Y N 17 2CB CAV SBB SING N N 18 2CB SBB OAE DOUB N N 19 2CB SBB OAF DOUB N N 20 2CB SBB NAS SING N N 21 2CB NAS CAX SING N N 22 2CB CAX CAW DOUB Y N 23 2CB CAX CAT SING Y N 24 2CB CAW CAB SING N N 25 2CB CAW NBA SING Y N 26 2CB NBA CAD SING N N 27 2CB NBA NAQ SING Y N 28 2CB NAQ CAT DOUB Y N 29 2CB CAT CAA SING N N 30 2CB CAN HAN1 SING N N 31 2CB CAN HAN2 SING N N 32 2CB CAL HAL1 SING N N 33 2CB CAL HAL2 SING N N 34 2CB CAC HAC1 SING N N 35 2CB CAC HAC2 SING N N 36 2CB CAC HAC3 SING N N 37 2CB CAM HAM1 SING N N 38 2CB CAM HAM2 SING N N 39 2CB CAO HAO1 SING N N 40 2CB CAO HAO2 SING N N 41 2CB CAK HAK1 SING N N 42 2CB CAK HAK2 SING N N 43 2CB CAJ HAJ1 SING N N 44 2CB CAJ HAJ2 SING N N 45 2CB NAR HAR SING N N 46 2CB CAG HAG SING N N 47 2CB CAH HAH SING N N 48 2CB CAI HAI SING N N 49 2CB NAS HAS SING N N 50 2CB CAB HAB1 SING N N 51 2CB CAB HAB2 SING N N 52 2CB CAB HAB3 SING N N 53 2CB CAD HAD1 SING N N 54 2CB CAD HAD2 SING N N 55 2CB CAD HAD3 SING N N 56 2CB CAA HAA1 SING N N 57 2CB CAA HAA2 SING N N 58 2CB CAA HAA3 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 2CB SMILES ACDLabs 12.01 "O=S(=O)(Nc1c(n(nc1C)C)C)c2ccc(nc2)NCCN3CCN(C)CC3" 2CB InChI InChI 1.03 "InChI=1S/C18H29N7O2S/c1-14-18(15(2)24(4)21-14)22-28(26,27)16-5-6-17(20-13-16)19-7-8-25-11-9-23(3)10-12-25/h5-6,13,22H,7-12H2,1-4H3,(H,19,20)" 2CB InChIKey InChI 1.03 RLKMGPCSKXTKNK-UHFFFAOYSA-N 2CB SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CCNc2ccc(cn2)[S](=O)(=O)Nc3c(C)nn(C)c3C)CC1" 2CB SMILES CACTVS 3.385 "CN1CCN(CCNc2ccc(cn2)[S](=O)(=O)Nc3c(C)nn(C)c3C)CC1" 2CB SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c(c(n(n1)C)C)NS(=O)(=O)c2ccc(nc2)NCCN3CCN(CC3)C" 2CB SMILES "OpenEye OEToolkits" 1.9.2 "Cc1c(c(n(n1)C)C)NS(=O)(=O)c2ccc(nc2)NCCN3CCN(CC3)C" # 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 2CB "SYSTEMATIC NAME" ACDLabs 12.01 "6-{[2-(4-methylpiperazin-1-yl)ethyl]amino}-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyridine-3-sulfonamide" 2CB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "6-[2-(4-methylpiperazin-1-yl)ethylamino]-N-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2CB "Create component" 2011-09-29 EBI 2CB "Modify descriptor" 2014-09-05 RCSB #