data_CWW # _chem_comp.id CWW _chem_comp.name "4-(4-bromanylpyrazol-1-yl)-6-(ethylcarbamoylamino)-~{N}-pyridin-3-yl-pyridine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H16 Br N7 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-12 _chem_comp.pdbx_modified_date 2019-06-21 _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 430.259 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CWW _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 6F86 _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 CWW CAW C1 C 0 1 Y N N 60.762 26.207 62.340 -0.999 -2.244 -0.238 CAW CWW 1 CWW CAV C2 C 0 1 Y N N 60.801 24.939 62.737 -2.173 -2.679 0.275 CAV CWW 2 CWW BR BR1 BR 0 0 N N N 60.192 23.434 61.758 -3.144 -4.196 -0.301 BR CWW 3 CWW CAU C3 C 0 1 Y N N 61.330 24.817 63.939 -2.542 -1.808 1.308 CAU CWW 4 CWW NAT N1 N 0 1 Y N N 61.644 26.041 64.312 -1.624 -0.882 1.414 NAT CWW 5 CWW NAS N2 N 0 1 Y N N 61.278 26.921 63.338 -0.636 -1.130 0.452 NAS CWW 6 CWW CAR C4 C 0 1 Y N N 61.514 28.223 63.509 0.514 -0.369 0.240 CAR CWW 7 CWW CAQ C5 C 0 1 Y N N 62.083 28.972 62.460 1.772 -0.954 0.283 CAQ CWW 8 CWW CAP C6 C 0 1 Y N N 62.394 30.341 62.638 2.894 -0.163 0.067 CAP CWW 9 CWW NAY N3 N 0 1 N N N 62.918 31.221 61.763 4.157 -0.741 0.109 NAY CWW 10 CWW CAZ C7 C 0 1 N N N 63.549 30.904 60.605 5.256 0.033 0.012 CAZ CWW 11 CWW OBB O1 O 0 1 N N N 63.695 29.755 60.203 5.147 1.243 -0.018 OBB CWW 12 CWW NBA N4 N 0 1 N N N 64.052 31.950 59.922 6.477 -0.535 -0.052 NBA CWW 13 CWW CBC C8 C 0 1 N N N 64.798 31.827 58.659 7.672 0.306 -0.157 CBC CWW 14 CWW CBD C9 C 0 1 N N N 65.885 32.905 58.629 8.917 -0.581 -0.213 CBD CWW 15 CWW NAO N5 N 0 1 Y N N 62.144 30.897 63.840 2.778 1.136 -0.179 NAO CWW 16 CWW CAN C10 C 0 1 Y N N 61.590 30.163 64.899 1.607 1.733 -0.229 CAN CWW 17 CWW CAM C11 C 0 1 Y N N 61.282 28.819 64.778 0.429 1.012 -0.030 CAM CWW 18 CWW CAK C12 C 0 1 N N N 60.682 28.144 65.890 -0.881 1.683 -0.094 CAK CWW 19 CWW OAL O2 O 0 1 N N N 59.595 27.612 65.714 -1.903 1.029 -0.024 OAL CWW 20 CWW NAH N6 N 0 1 N N N 61.273 28.223 67.101 -0.945 3.022 -0.231 NAH CWW 21 CWW CAE C13 C 0 1 Y N N 60.764 27.668 68.234 -2.184 3.670 -0.192 CAE CWW 22 CWW CAF C14 C 0 1 Y N N 59.395 27.590 68.561 -3.318 3.060 -0.724 CAF CWW 23 CWW CAA C15 C 0 1 Y N N 58.950 27.022 69.763 -4.522 3.742 -0.662 CAA CWW 24 CWW CAB C16 C 0 1 Y N N 59.869 26.541 70.679 -4.560 4.995 -0.079 CAB CWW 25 CWW NAC N7 N 0 1 Y N N 61.247 26.614 70.395 -3.468 5.545 0.415 NAC CWW 26 CWW CAD C17 C 0 1 Y N N 61.681 27.183 69.168 -2.304 4.929 0.383 CAD CWW 27 CWW H1 H1 H 0 1 N N N 60.388 26.582 61.399 -0.447 -2.702 -1.045 H1 CWW 28 CWW H2 H2 H 0 1 N N N 61.475 23.905 64.500 -3.433 -1.887 1.913 H2 CWW 29 CWW H3 H3 H 0 1 N N N 62.284 28.497 61.511 1.878 -2.010 0.483 H3 CWW 30 CWW H4 H4 H 0 1 N N N 62.835 32.192 61.987 4.248 -1.702 0.207 H4 CWW 31 CWW H5 H5 H 0 1 N N N 63.910 32.867 60.296 6.564 -1.501 -0.028 H5 CWW 32 CWW H6 H6 H 0 1 N N N 64.114 31.966 57.809 7.614 0.908 -1.064 H6 CWW 33 CWW H7 H7 H 0 1 N N N 65.261 30.831 58.597 7.732 0.962 0.711 H7 CWW 34 CWW H8 H8 H 0 1 N N N 66.453 32.827 57.690 9.806 0.045 -0.291 H8 CWW 35 CWW H9 H9 H 0 1 N N N 65.418 33.899 58.694 8.975 -1.183 0.694 H9 CWW 36 CWW H10 H10 H 0 1 N N N 66.565 32.764 59.482 8.857 -1.237 -1.081 H10 CWW 37 CWW H11 H11 H 0 1 N N N 61.398 30.662 65.838 1.556 2.793 -0.433 H11 CWW 38 CWW H12 H12 H 0 1 N N N 62.138 28.720 67.170 -0.133 3.537 -0.356 H12 CWW 39 CWW H13 H13 H 0 1 N N N 58.667 27.979 67.865 -3.259 2.080 -1.174 H13 CWW 40 CWW H14 H14 H 0 1 N N N 57.893 26.960 69.974 -5.421 3.299 -1.064 H14 CWW 41 CWW H15 H15 H 0 1 N N N 59.531 26.110 71.610 -5.497 5.530 -0.028 H15 CWW 42 CWW H16 H16 H 0 1 N N N 62.738 27.241 68.954 -1.433 5.410 0.803 H16 CWW 43 # # 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 CWW CBD CBC SING N N 1 CWW CBC NBA SING N N 2 CWW NBA CAZ SING N N 3 CWW OBB CAZ DOUB N N 4 CWW CAZ NAY SING N N 5 CWW BR CAV SING N N 6 CWW NAY CAP SING N N 7 CWW CAW CAV DOUB Y N 8 CWW CAW NAS SING Y N 9 CWW CAQ CAP DOUB Y N 10 CWW CAQ CAR SING Y N 11 CWW CAP NAO SING Y N 12 CWW CAV CAU SING Y N 13 CWW NAS CAR SING N N 14 CWW NAS NAT SING Y N 15 CWW CAR CAM DOUB Y N 16 CWW NAO CAN DOUB Y N 17 CWW CAU NAT DOUB Y N 18 CWW CAM CAN SING Y N 19 CWW CAM CAK SING N N 20 CWW OAL CAK DOUB N N 21 CWW CAK NAH SING N N 22 CWW NAH CAE SING N N 23 CWW CAE CAF DOUB Y N 24 CWW CAE CAD SING Y N 25 CWW CAF CAA SING Y N 26 CWW CAD NAC DOUB Y N 27 CWW CAA CAB DOUB Y N 28 CWW NAC CAB SING Y N 29 CWW CAW H1 SING N N 30 CWW CAU H2 SING N N 31 CWW CAQ H3 SING N N 32 CWW NAY H4 SING N N 33 CWW NBA H5 SING N N 34 CWW CBC H6 SING N N 35 CWW CBC H7 SING N N 36 CWW CBD H8 SING N N 37 CWW CBD H9 SING N N 38 CWW CBD H10 SING N N 39 CWW CAN H11 SING N N 40 CWW NAH H12 SING N N 41 CWW CAF H13 SING N N 42 CWW CAA H14 SING N N 43 CWW CAB H15 SING N N 44 CWW CAD H16 SING N N 45 # # 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 CWW InChI InChI 1.03 "InChI=1S/C17H16BrN7O2/c1-2-20-17(27)24-15-6-14(25-10-11(18)7-22-25)13(9-21-15)16(26)23-12-4-3-5-19-8-12/h3-10H,2H2,1H3,(H,23,26)(H2,20,21,24,27)" CWW InChIKey InChI 1.03 MHDUFODFABPRAE-UHFFFAOYSA-N CWW SMILES_CANONICAL CACTVS 3.385 "CCNC(=O)Nc1cc(n2cc(Br)cn2)c(cn1)C(=O)Nc3cccnc3" CWW SMILES CACTVS 3.385 "CCNC(=O)Nc1cc(n2cc(Br)cn2)c(cn1)C(=O)Nc3cccnc3" CWW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCNC(=O)Nc1cc(c(cn1)C(=O)Nc2cccnc2)n3cc(cn3)Br" CWW SMILES "OpenEye OEToolkits" 2.0.6 "CCNC(=O)Nc1cc(c(cn1)C(=O)Nc2cccnc2)n3cc(cn3)Br" # _pdbx_chem_comp_identifier.comp_id CWW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "4-(4-bromanylpyrazol-1-yl)-6-(ethylcarbamoylamino)-~{N}-pyridin-3-yl-pyridine-3-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 CWW "Create component" 2017-12-12 EBI CWW "Initial release" 2019-06-26 RCSB ##