data_JMM # _chem_comp.id JMM _chem_comp.name "[4-(cyclopropanecarbonyl)piperazin-1-yl](furan-2-yl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H16 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-11 _chem_comp.pdbx_modified_date 2018-10-05 _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 248.278 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JMM _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 5QEX _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 JMM C10 C1 C 0 1 N N N -57.317 29.351 -5.419 1.211 1.826 0.571 C10 JMM 1 JMM C13 C2 C 0 1 N N N -54.867 30.622 -5.835 -0.261 -0.509 -0.495 C13 JMM 2 JMM C17 C3 C 0 1 N N N -58.514 32.163 -1.298 5.119 -1.326 0.086 C17 JMM 3 JMM C01 C4 C 0 1 Y N N -52.219 31.101 -9.863 -4.820 -1.316 0.345 C01 JMM 4 JMM C02 C5 C 0 1 Y N N -53.147 30.101 -9.764 -4.357 0.004 0.229 C02 JMM 5 JMM C03 C6 C 0 1 Y N N -53.517 30.042 -8.448 -3.024 -0.071 -0.055 C03 JMM 6 JMM O04 O1 O 0 1 Y N N -52.889 30.949 -7.764 -2.682 -1.375 -0.112 O04 JMM 7 JMM C05 C7 C 0 1 Y N N -52.086 31.579 -8.618 -3.763 -2.129 0.129 C05 JMM 8 JMM C06 C8 C 0 1 N N N -54.467 29.176 -7.832 -2.121 1.066 -0.264 C06 JMM 9 JMM O07 O2 O 0 1 N N N -54.707 28.176 -8.475 -2.567 2.198 -0.299 O07 JMM 10 JMM N08 N1 N 0 1 N N N -55.106 29.442 -6.573 -0.799 0.857 -0.416 N08 JMM 11 JMM C09 C9 C 0 1 N N N -56.165 28.540 -5.958 0.132 1.991 -0.506 C09 JMM 12 JMM N11 N2 N 0 1 N N N -56.936 30.295 -4.392 1.749 0.460 0.492 N11 JMM 13 JMM C12 C10 C 0 1 N N N -55.518 30.626 -4.422 0.818 -0.674 0.582 C12 JMM 14 JMM C14 C11 C 0 1 N N N -57.842 30.858 -3.415 3.071 0.251 0.340 C14 JMM 15 JMM O15 O3 O 0 1 N N N -58.994 30.560 -3.406 3.830 1.195 0.266 O15 JMM 16 JMM C16 C12 C 0 1 N N N -57.444 31.800 -2.385 3.608 -1.155 0.260 C16 JMM 17 JMM C18 C13 C 0 1 N N N -58.222 33.141 -2.417 4.177 -1.619 -1.083 C18 JMM 18 JMM H101 H1 H 0 0 N N N -57.768 29.909 -6.253 2.012 2.545 0.400 H101 JMM 19 JMM H102 H2 H 0 0 N N N -58.060 28.659 -4.996 0.776 1.991 1.557 H102 JMM 20 JMM H131 H3 H 0 0 N N N -53.780 30.741 -5.716 -1.062 -1.227 -0.324 H131 JMM 21 JMM H132 H4 H 0 0 N N N -55.269 31.473 -6.404 0.176 -0.676 -1.480 H132 JMM 22 JMM H171 H5 H 0 0 N N N -58.196 32.394 -0.270 5.724 -0.421 0.030 H171 JMM 23 JMM H172 H6 H 0 0 N N N -59.475 31.628 -1.273 5.589 -2.176 0.580 H172 JMM 24 JMM H011 H7 H 0 0 N N N -51.705 31.434 -10.752 -5.831 -1.623 0.570 H011 JMM 25 JMM H021 H8 H 0 0 N N N -53.515 29.480 -10.567 -4.942 0.905 0.343 H021 JMM 26 JMM H051 H9 H 0 0 N N N -51.411 32.376 -8.342 -3.786 -3.208 0.148 H051 JMM 27 JMM H092 H10 H 0 0 N N N -56.540 27.849 -6.727 -0.409 2.922 -0.342 H092 JMM 28 JMM H091 H11 H 0 0 N N N -55.714 27.964 -5.136 0.598 2.004 -1.491 H091 JMM 29 JMM H122 H12 H 0 0 N N N -54.984 29.893 -3.799 0.352 -0.688 1.567 H122 JMM 30 JMM H121 H13 H 0 0 N N N -55.394 31.631 -3.993 1.359 -1.605 0.417 H121 JMM 31 JMM H161 H14 H 0 0 N N N -56.389 31.840 -2.075 3.085 -1.893 0.867 H161 JMM 32 JMM H181 H15 H 0 0 N N N -57.697 34.082 -2.196 4.163 -0.908 -1.909 H181 JMM 33 JMM H182 H16 H 0 0 N N N -58.975 33.316 -3.199 4.027 -2.663 -1.359 H182 JMM 34 # 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 JMM C01 C02 SING Y N 1 JMM C01 C05 DOUB Y N 2 JMM C02 C03 DOUB Y N 3 JMM C05 O04 SING Y N 4 JMM O07 C06 DOUB N N 5 JMM C03 C06 SING N N 6 JMM C03 O04 SING Y N 7 JMM C06 N08 SING N N 8 JMM N08 C09 SING N N 9 JMM N08 C13 SING N N 10 JMM C09 C10 SING N N 11 JMM C13 C12 SING N N 12 JMM C10 N11 SING N N 13 JMM C12 N11 SING N N 14 JMM N11 C14 SING N N 15 JMM C14 O15 DOUB N N 16 JMM C14 C16 SING N N 17 JMM C18 C16 SING N N 18 JMM C18 C17 SING N N 19 JMM C16 C17 SING N N 20 JMM C10 H101 SING N N 21 JMM C10 H102 SING N N 22 JMM C13 H131 SING N N 23 JMM C13 H132 SING N N 24 JMM C17 H171 SING N N 25 JMM C17 H172 SING N N 26 JMM C01 H011 SING N N 27 JMM C02 H021 SING N N 28 JMM C05 H051 SING N N 29 JMM C09 H092 SING N N 30 JMM C09 H091 SING N N 31 JMM C12 H122 SING N N 32 JMM C12 H121 SING N N 33 JMM C16 H161 SING N N 34 JMM C18 H181 SING N N 35 JMM C18 H182 SING N N 36 # 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 JMM SMILES ACDLabs 12.01 "C3N(C(=O)C1CC1)CCN(C(c2ccco2)=O)C3" JMM InChI InChI 1.03 "InChI=1S/C13H16N2O3/c16-12(10-3-4-10)14-5-7-15(8-6-14)13(17)11-2-1-9-18-11/h1-2,9-10H,3-8H2" JMM InChIKey InChI 1.03 SMBREKYBPARCFW-UHFFFAOYSA-N JMM SMILES_CANONICAL CACTVS 3.385 "O=C(C1CC1)N2CCN(CC2)C(=O)c3occc3" JMM SMILES CACTVS 3.385 "O=C(C1CC1)N2CCN(CC2)C(=O)c3occc3" JMM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(oc1)C(=O)N2CCN(CC2)C(=O)C3CC3" JMM SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(oc1)C(=O)N2CCN(CC2)C(=O)C3CC3" # 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 JMM "SYSTEMATIC NAME" ACDLabs 12.01 "[4-(cyclopropanecarbonyl)piperazin-1-yl](furan-2-yl)methanone" JMM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(4-cyclopropylcarbonylpiperazin-1-yl)-(furan-2-yl)methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JMM "Create component" 2018-09-11 RCSB JMM "Initial release" 2018-10-10 RCSB #