data_M2B # _chem_comp.id M2B _chem_comp.name 5-Amino-1-Phenylpyrazole-4-Carboxamide _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 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 2019-10-02 _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 202.213 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M2B _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 6SZE _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 M2B N1 N1 N 0 1 N N N -40.491 37.877 -4.507 4.383 0.535 -0.068 N1 M2B 1 M2B C2 C1 C 0 1 N N N -40.388 36.707 -3.880 3.307 -0.265 0.068 C2 M2B 2 M2B O3 O1 O 0 1 N N N -40.651 35.608 -4.361 3.457 -1.454 0.281 O3 M2B 3 M2B C4 C2 C 0 1 Y N N -39.898 36.790 -2.483 1.956 0.296 -0.040 C4 M2B 4 M2B C5 C3 C 0 1 Y N N -39.453 37.888 -1.706 1.624 1.650 -0.284 C5 M2B 5 M2B N6 N2 N 0 1 Y N N -39.091 37.509 -0.472 0.325 1.753 -0.310 N6 M2B 6 M2B N7 N3 N 0 1 Y N N -39.301 36.141 -0.447 -0.242 0.494 -0.089 N7 M2B 7 M2B C8 C4 C 0 1 Y N N -39.790 35.687 -1.639 0.756 -0.403 0.071 C8 M2B 8 M2B N9 N4 N 0 1 N N N -40.092 34.382 -1.881 0.614 -1.755 0.304 N9 M2B 9 M2B C10 C5 C 0 1 Y N N -38.923 35.376 0.708 -1.614 0.209 -0.046 C10 M2B 10 M2B C11 C6 C 0 1 Y N N -38.198 34.209 0.556 -2.088 -1.004 -0.527 C11 M2B 11 M2B C12 C7 C 0 1 Y N N -37.863 33.450 1.660 -3.440 -1.282 -0.483 C12 M2B 12 M2B C13 C8 C 0 1 Y N N -38.253 33.871 2.914 -4.321 -0.353 0.039 C13 M2B 13 M2B C14 C9 C 0 1 Y N N -38.971 35.046 3.058 -3.852 0.856 0.519 C14 M2B 14 M2B C15 C10 C 0 1 Y N N -39.316 35.804 1.955 -2.501 1.137 0.483 C15 M2B 15 M2B H1 H1 H 0 1 N N N -40.807 37.910 -5.455 4.264 1.483 -0.237 H1 M2B 16 M2B H2 H2 H 0 1 N N N -40.253 38.723 -4.030 5.276 0.165 0.008 H2 M2B 17 M2B H3 H3 H 0 1 N N N -39.411 38.906 -2.064 2.326 2.459 -0.424 H3 M2B 18 M2B H4 H4 H 0 1 N N N -39.900 33.838 -1.064 1.400 -2.315 0.408 H4 M2B 19 M2B H5 H5 H 0 1 N N N -41.061 34.302 -2.114 -0.271 -2.147 0.364 H5 M2B 20 M2B H6 H6 H 0 1 N N N -37.893 33.890 -0.429 -1.400 -1.729 -0.936 H6 M2B 21 M2B H7 H7 H 0 1 N N N -37.301 32.535 1.542 -3.809 -2.225 -0.858 H7 M2B 22 M2B H8 H8 H 0 1 N N N -37.998 33.284 3.784 -5.378 -0.572 0.072 H8 M2B 23 M2B H9 H9 H 0 1 N N N -39.265 35.374 4.044 -4.543 1.579 0.926 H9 M2B 24 M2B H10 H10 H 0 1 N N N -39.884 36.716 2.070 -2.134 2.080 0.862 H10 M2B 25 # # 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 M2B N1 C2 SING N N 1 M2B O3 C2 DOUB N N 2 M2B C2 C4 SING N N 3 M2B C4 C5 SING Y N 4 M2B C4 C8 DOUB Y N 5 M2B N9 C8 SING N N 6 M2B C5 N6 DOUB Y N 7 M2B C8 N7 SING Y N 8 M2B N6 N7 SING Y N 9 M2B N7 C10 SING N N 10 M2B C11 C10 DOUB Y N 11 M2B C11 C12 SING Y N 12 M2B C10 C15 SING Y N 13 M2B C12 C13 DOUB Y N 14 M2B C15 C14 DOUB Y N 15 M2B C13 C14 SING Y N 16 M2B N1 H1 SING N N 17 M2B N1 H2 SING N N 18 M2B C5 H3 SING N N 19 M2B N9 H4 SING N N 20 M2B N9 H5 SING N N 21 M2B C11 H6 SING N N 22 M2B C12 H7 SING N N 23 M2B C13 H8 SING N N 24 M2B C14 H9 SING N N 25 M2B C15 H10 SING N N 26 # # 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 M2B InChI InChI 1.03 "InChI=1S/C10H10N4O/c11-9-8(10(12)15)6-13-14(9)7-4-2-1-3-5-7/h1-6H,11H2,(H2,12,15)" M2B InChIKey InChI 1.03 UBKSUPKIDNXMMC-UHFFFAOYSA-N M2B SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1cnn(c2ccccc2)c1N" M2B SMILES CACTVS 3.385 "NC(=O)c1cnn(c2ccccc2)c1N" M2B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)n2c(c(cn2)C(=O)N)N" M2B SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)n2c(c(cn2)C(=O)N)N" # _pdbx_chem_comp_identifier.comp_id M2B _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier 5-azanyl-1-phenyl-pyrazole-4-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 M2B "Create component" 2019-10-02 PDBE M2B "Initial release" 2019-10-23 RCSB ##