data_GUW # _chem_comp.id GUW _chem_comp.name "~{N}-[3-(4-methoxy-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]prop-2-enamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H14 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-11 _chem_comp.pdbx_modified_date 2019-10-18 _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 294.308 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GUW _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 6HVE _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 GUW C4 C1 C 0 1 Y N N -11.173 35.539 -5.475 -2.933 1.623 0.423 C4 GUW 1 GUW C5 C2 C 0 1 Y N N -10.009 36.252 -5.412 -2.201 0.450 0.164 C5 GUW 2 GUW C6 C3 C 0 1 Y N N -8.961 35.799 -6.145 -2.771 -0.533 -0.653 C6 GUW 3 GUW N1 N1 N 0 1 Y N N -9.048 34.703 -6.925 -3.983 -0.315 -1.150 N1 GUW 4 GUW N3 N2 N 0 1 Y N N -11.316 34.439 -6.257 -4.140 1.753 -0.125 N3 GUW 5 GUW CAH C4 C 0 1 Y N N -11.488 37.191 -4.111 -0.974 1.797 1.508 CAH GUW 6 GUW CAI C5 C 0 1 Y N N -10.216 37.288 -4.537 -0.929 0.594 0.885 CAI GUW 7 GUW CAK C6 C 0 1 Y N N -9.360 38.286 -4.097 0.184 -0.384 0.924 CAK GUW 8 GUW CAL C7 C 0 1 Y N N -9.292 38.635 -2.720 1.487 0.030 0.659 CAL GUW 9 GUW CAM C8 C 0 1 Y N N -8.435 39.620 -2.190 2.524 -0.891 0.697 CAM GUW 10 GUW CAN C9 C 0 1 Y N N -7.626 40.318 -3.095 2.260 -2.221 0.999 CAN GUW 11 GUW CAO C10 C 0 1 Y N N -7.666 40.004 -4.455 0.967 -2.631 1.262 CAO GUW 12 GUW CAP C11 C 0 1 Y N N -8.521 39.004 -4.942 -0.070 -1.721 1.232 CAP GUW 13 GUW CAR C12 C 0 1 N N N -6.745 35.803 -6.825 -2.761 -2.626 -1.773 CAR GUW 14 GUW CAS C13 C 0 1 N N N -7.281 39.871 -0.086 4.066 0.482 -0.484 CAS GUW 15 GUW CAT C14 C 0 1 N N N -7.423 40.300 1.403 5.447 0.843 -0.838 CAT GUW 16 GUW CAV C15 C 0 1 N N N -7.208 39.071 2.323 5.676 1.791 -1.742 CAV GUW 17 GUW NAG N3 N 0 1 Y N N -12.074 36.117 -4.686 -2.165 2.412 1.235 NAG GUW 18 GUW NAQ N4 N 0 1 N N N -8.418 39.947 -0.858 3.834 -0.480 0.431 NAQ GUW 19 GUW OAJ O1 O 0 1 N N N -7.779 36.482 -6.097 -2.103 -1.678 -0.930 OAJ GUW 20 GUW OAU O2 O 0 1 N N N -6.176 39.500 -0.480 3.133 1.051 -1.018 OAU GUW 21 GUW C2 C16 C 0 1 Y N N -10.233 33.979 -6.988 -4.638 0.800 -0.883 C2 GUW 22 GUW H1 H1 H 0 1 N N N -11.967 37.866 -3.417 -0.189 2.207 2.125 H1 GUW 23 GUW H2 H2 H 0 1 N N N -9.941 38.110 -2.035 1.689 1.064 0.424 H2 GUW 24 GUW H3 H3 H 0 1 N N N -6.971 41.100 -2.741 3.069 -2.937 1.028 H3 GUW 25 GUW H4 H4 H 0 1 N N N -7.029 40.540 -5.143 0.767 -3.667 1.496 H4 GUW 26 GUW H5 H5 H 0 1 N N N -8.528 38.786 -6.000 -1.079 -2.045 1.438 H5 GUW 27 GUW H6 H6 H 0 1 N N N -5.812 36.382 -6.763 -2.971 -2.168 -2.739 H6 GUW 28 GUW H7 H7 H 0 1 N N N -6.586 34.805 -6.391 -2.118 -3.494 -1.914 H7 GUW 29 GUW H8 H8 H 0 1 N N N -7.044 35.702 -7.879 -3.696 -2.937 -1.307 H8 GUW 30 GUW H9 H9 H 0 1 N N N -7.639 41.302 1.744 6.275 0.337 -0.364 H9 GUW 31 GUW H11 H11 H 0 1 N N N -7.270 39.182 3.395 4.848 2.297 -2.216 H11 GUW 32 GUW H12 H12 H 0 1 N N N -6.996 38.104 1.891 6.690 2.057 -2.001 H12 GUW 33 GUW H14 H14 H 0 1 N N N -13.016 35.812 -4.544 -2.428 3.284 1.570 H14 GUW 34 GUW H15 H15 H 0 1 N N N -9.268 40.254 -0.430 4.575 -0.887 0.905 H15 GUW 35 GUW H16 H16 H 0 1 N N N -10.307 33.085 -7.589 -5.622 0.938 -1.308 H16 GUW 36 # # 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 GUW C2 N1 DOUB Y N 1 GUW C2 N3 SING Y N 2 GUW N1 C6 SING Y N 3 GUW CAR OAJ SING N N 4 GUW N3 C4 DOUB Y N 5 GUW C6 OAJ SING N N 6 GUW C6 C5 DOUB Y N 7 GUW C4 C5 SING Y N 8 GUW C4 NAG SING Y N 9 GUW C5 CAI SING Y N 10 GUW CAP CAO DOUB Y N 11 GUW CAP CAK SING Y N 12 GUW NAG CAH SING Y N 13 GUW CAI CAH DOUB Y N 14 GUW CAI CAK SING N N 15 GUW CAO CAN SING Y N 16 GUW CAK CAL DOUB Y N 17 GUW CAN CAM DOUB Y N 18 GUW CAL CAM SING Y N 19 GUW CAM NAQ SING N N 20 GUW NAQ CAS SING N N 21 GUW OAU CAS DOUB N N 22 GUW CAS CAT SING N N 23 GUW CAT CAV DOUB N N 24 GUW CAH H1 SING N N 25 GUW CAL H2 SING N N 26 GUW CAN H3 SING N N 27 GUW CAO H4 SING N N 28 GUW CAP H5 SING N N 29 GUW CAR H6 SING N N 30 GUW CAR H7 SING N N 31 GUW CAR H8 SING N N 32 GUW CAT H9 SING N N 33 GUW CAV H11 SING N N 34 GUW CAV H12 SING N N 35 GUW NAG H14 SING N N 36 GUW NAQ H15 SING N N 37 GUW C2 H16 SING N N 38 # # 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 GUW InChI InChI 1.03 "InChI=1S/C16H14N4O2/c1-3-13(21)20-11-6-4-5-10(7-11)12-8-17-15-14(12)16(22-2)19-9-18-15/h3-9H,1H2,2H3,(H,20,21)(H,17,18,19)" GUW InChIKey InChI 1.03 ZUUXJSSZHCHQQR-UHFFFAOYSA-N GUW SMILES_CANONICAL CACTVS 3.385 "COc1ncnc2[nH]cc(c3cccc(NC(=O)C=C)c3)c12" GUW SMILES CACTVS 3.385 "COc1ncnc2[nH]cc(c3cccc(NC(=O)C=C)c3)c12" GUW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1c2c(c[nH]c2ncn1)c3cccc(c3)NC(=O)C=C" GUW SMILES "OpenEye OEToolkits" 2.0.6 "COc1c2c(c[nH]c2ncn1)c3cccc(c3)NC(=O)C=C" # _pdbx_chem_comp_identifier.comp_id GUW _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 "~{N}-[3-(4-methoxy-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]prop-2-enamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GUW "Create component" 2018-10-11 RCSB GUW "Initial release" 2019-10-23 RCSB ##