data_RMM # _chem_comp.id RMM _chem_comp.name "(2E)-2-cyano-3-[3-(1H-pyrazol-4-yl)phenyl]prop-2-enamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H10 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-09 _chem_comp.pdbx_modified_date 2014-10-17 _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 238.245 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RMM _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 4M8T _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 RMM N01 N01 N 0 1 N N N -25.560 11.431 -22.436 -2.971 -2.041 1.227 N01 RMM 1 RMM C02 C02 C 0 1 N N N -26.215 10.788 -21.754 -2.939 -1.027 0.716 C02 RMM 2 RMM C03 C03 C 0 1 N N N -27.081 9.951 -20.874 -2.899 0.252 0.072 C03 RMM 3 RMM C04 C04 C 0 1 N N N -26.443 9.826 -19.534 -4.131 1.048 -0.062 C04 RMM 4 RMM N05 N05 N 0 1 N N N -25.747 8.626 -19.181 -5.296 0.573 0.422 N05 RMM 5 RMM O06 O06 O 0 1 N N N -26.514 10.756 -18.743 -4.097 2.134 -0.609 O06 RMM 6 RMM C07 C07 C 0 1 N N N -28.424 10.588 -20.721 -1.718 0.735 -0.414 C07 RMM 7 RMM C08 C08 C 0 1 Y N N -29.005 11.545 -21.707 -0.525 -0.120 -0.425 C08 RMM 8 RMM C09 C09 C 0 1 Y N N -28.686 11.461 -23.031 -0.645 -1.492 -0.678 C09 RMM 9 RMM C10 C10 C 0 1 Y N N -29.275 12.425 -24.002 0.478 -2.293 -0.694 C10 RMM 10 RMM C11 C11 C 0 1 Y N N -30.135 13.388 -23.565 1.726 -1.748 -0.460 C11 RMM 11 RMM C12 C12 C 0 1 Y N N -30.484 13.479 -22.118 1.862 -0.382 -0.207 C12 RMM 12 RMM C13 C13 C 0 1 Y N N -31.434 14.519 -21.631 3.206 0.197 0.043 C13 RMM 13 RMM C14 C14 C 0 1 Y N N -31.532 14.978 -20.349 4.388 -0.484 0.056 C14 RMM 14 RMM N15 N15 N 0 1 Y N N -32.548 15.928 -20.324 5.367 0.404 0.318 N15 RMM 15 RMM N16 N16 N 0 1 Y N N -33.065 16.044 -21.566 4.783 1.667 0.474 N16 RMM 16 RMM C17 C17 C 0 1 Y N N -32.403 15.179 -22.415 3.493 1.551 0.306 C17 RMM 17 RMM C18 C18 C 0 1 Y N N -29.949 12.594 -21.231 0.738 0.434 -0.189 C18 RMM 18 RMM H051 H051 H 0 0 N N N -25.315 8.544 -18.283 -5.323 -0.293 0.859 H051 RMM 19 RMM H052 H052 H 0 0 N N N -25.693 7.869 -19.833 -6.107 1.098 0.334 H052 RMM 20 RMM H072 H072 H 0 0 N N N -29.008 10.341 -19.846 -1.661 1.746 -0.789 H072 RMM 21 RMM H091 H091 H 0 0 N N N -28.006 10.695 -23.375 -1.618 -1.924 -0.861 H091 RMM 22 RMM H101 H101 H 0 0 N N N -29.021 12.361 -25.050 0.381 -3.350 -0.889 H101 RMM 23 RMM H111 H111 H 0 0 N N N -30.564 14.086 -24.268 2.601 -2.381 -0.474 H111 RMM 24 RMM H141 H141 H 0 0 N N N -30.931 14.662 -19.509 4.516 -1.543 -0.114 H141 RMM 25 RMM H151 H151 H 0 0 N N N -32.846 16.441 -19.519 6.314 0.203 0.388 H151 RMM 26 RMM H171 H171 H 0 0 N N N -32.590 15.036 -23.469 2.771 2.353 0.360 H171 RMM 27 RMM H181 H181 H 0 0 N N N -30.209 12.653 -20.184 0.840 1.492 0.002 H181 RMM 28 # 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 RMM C10 C11 DOUB Y N 1 RMM C10 C09 SING Y N 2 RMM C11 C12 SING Y N 3 RMM C09 C08 DOUB Y N 4 RMM N01 C02 TRIP N N 5 RMM C17 C13 SING Y N 6 RMM C17 N16 DOUB Y N 7 RMM C12 C13 SING N N 8 RMM C12 C18 DOUB Y N 9 RMM C02 C03 SING N N 10 RMM C08 C18 SING Y N 11 RMM C08 C07 SING N N 12 RMM C13 C14 DOUB Y N 13 RMM N16 N15 SING Y N 14 RMM C03 C07 DOUB N E 15 RMM C03 C04 SING N N 16 RMM C14 N15 SING Y N 17 RMM C04 N05 SING N N 18 RMM C04 O06 DOUB N N 19 RMM N05 H051 SING N N 20 RMM N05 H052 SING N N 21 RMM C07 H072 SING N N 22 RMM C09 H091 SING N N 23 RMM C10 H101 SING N N 24 RMM C11 H111 SING N N 25 RMM C14 H141 SING N N 26 RMM N15 H151 SING N N 27 RMM C17 H171 SING N N 28 RMM C18 H181 SING N N 29 # 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 RMM SMILES ACDLabs 12.01 "N#C/C(C(=O)N)=C\c1cccc(c1)c2cnnc2" RMM InChI InChI 1.03 "InChI=1S/C13H10N4O/c14-6-11(13(15)18)5-9-2-1-3-10(4-9)12-7-16-17-8-12/h1-5,7-8H,(H2,15,18)(H,16,17)/b11-5+" RMM InChIKey InChI 1.03 YCZXMEXRJXFIIS-VZUCSPMQSA-N RMM SMILES_CANONICAL CACTVS 3.385 "NC(=O)C(=C/c1cccc(c1)c2c[nH]nc2)/C#N" RMM SMILES CACTVS 3.385 "NC(=O)C(=Cc1cccc(c1)c2c[nH]nc2)C#N" RMM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)c2c[nH]nc2)/C=C(\C#N)/C(=O)N" RMM SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)c2c[nH]nc2)C=C(C#N)C(=O)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 RMM "SYSTEMATIC NAME" ACDLabs 12.01 "(2E)-2-cyano-3-[3-(1H-pyrazol-4-yl)phenyl]prop-2-enamide" RMM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(E)-2-cyano-3-[3-(1H-pyrazol-4-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 RMM "Create component" 2013-09-09 RCSB RMM "Initial release" 2014-10-22 RCSB #