data_64E # _chem_comp.id 64E _chem_comp.name "1-propylisochromeno[3,4-c]pyrazol-5(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H12 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-25 _chem_comp.pdbx_modified_date 2016-10-07 _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 228.247 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 64E _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 5HRW _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 64E CAG C1 C 0 1 Y N N 14.850 -9.544 -7.727 -0.304 0.641 0.083 CAG 64E 1 64E CAD C2 C 0 1 Y N N 14.290 -9.595 -9.009 0.417 -0.642 0.058 CAD 64E 2 64E CAC C3 C 0 1 Y N N 14.533 -8.622 -9.992 -0.191 -1.882 0.120 CAC 64E 3 64E CAB C4 C 0 1 Y N N 13.936 -8.657 -11.267 0.589 -3.022 0.075 CAB 64E 4 64E CAA C5 C 0 1 Y N N 13.049 -9.678 -11.562 1.969 -2.929 -0.031 CAA 64E 5 64E CAF C6 C 0 1 Y N N 12.771 -10.658 -10.601 2.594 -1.701 -0.089 CAF 64E 6 64E CAE C7 C 0 1 Y N N 13.390 -10.634 -9.330 1.829 -0.539 -0.039 CAE 64E 7 64E CAJ C8 C 0 1 N N N 13.111 -11.647 -8.391 2.425 0.805 -0.070 CAJ 64E 8 64E OAK O1 O 0 1 N N N 12.356 -12.601 -8.607 3.574 0.970 0.294 OAK 64E 9 64E OAI O2 O 0 1 N N N 13.678 -11.582 -7.145 1.691 1.858 -0.504 OAI 64E 10 64E CAH C9 C 0 1 Y N N 14.530 -10.504 -6.830 0.374 1.835 -0.193 CAH 64E 11 64E NAN N1 N 0 1 Y N N 15.196 -10.288 -5.685 -0.521 2.824 -0.083 NAN 64E 12 64E NAM N2 N 0 1 Y N N 15.856 -9.261 -5.805 -1.762 2.263 0.254 NAM 64E 13 64E CAL C10 C 0 1 Y N N 15.714 -8.768 -7.027 -1.634 0.963 0.352 CAL 64E 14 64E CAO C11 C 0 1 N N N 16.406 -7.492 -7.460 -2.731 -0.012 0.694 CAO 64E 15 64E CAP C12 C 0 1 N N N 17.224 -7.009 -6.275 -3.375 -0.527 -0.595 CAP 64E 16 64E CAQ C13 C 0 1 N N N 17.950 -5.688 -6.629 -4.489 -1.518 -0.248 CAQ 64E 17 64E H1 H1 H 0 1 N N N 15.207 -7.811 -9.760 -1.265 -1.959 0.202 H1 64E 18 64E H2 H2 H 0 1 N N N 14.166 -7.900 -12.002 0.120 -3.993 0.125 H2 64E 19 64E H3 H3 H 0 1 N N N 12.573 -9.719 -12.530 2.562 -3.830 -0.069 H3 64E 20 64E H4 H4 H 0 1 N N N 12.071 -11.446 -10.835 3.669 -1.641 -0.172 H4 64E 21 64E H5 H5 H 0 1 N N N 15.160 -10.867 -4.871 -0.342 3.769 -0.213 H5 64E 22 64E H6 H6 H 0 1 N N N 17.065 -7.692 -8.318 -2.311 -0.850 1.250 H6 64E 23 64E H7 H7 H 0 1 N N N 15.660 -6.733 -7.739 -3.484 0.487 1.303 H7 64E 24 64E H8 H8 H 0 1 N N N 16.556 -6.838 -5.418 -3.795 0.311 -1.151 H8 64E 25 64E H9 H9 H 0 1 N N N 17.969 -7.774 -6.012 -2.622 -1.027 -1.204 H9 64E 26 64E H10 H10 H 0 1 N N N 18.538 -5.349 -5.764 -4.069 -2.356 0.309 H10 64E 27 64E H11 H11 H 0 1 N N N 18.620 -5.856 -7.485 -5.242 -1.018 0.361 H11 64E 28 64E H12 H12 H 0 1 N N N 17.207 -4.920 -6.891 -4.948 -1.884 -1.166 H12 64E 29 # 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 64E CAA CAB DOUB Y N 1 64E CAA CAF SING Y N 2 64E CAB CAC SING Y N 3 64E CAF CAE DOUB Y N 4 64E CAC CAD DOUB Y N 5 64E CAE CAD SING Y N 6 64E CAE CAJ SING N N 7 64E CAD CAG SING N N 8 64E OAK CAJ DOUB N N 9 64E CAJ OAI SING N N 10 64E CAG CAL SING Y N 11 64E CAG CAH DOUB Y N 12 64E CAO CAL SING N N 13 64E CAO CAP SING N N 14 64E OAI CAH SING N N 15 64E CAL NAM DOUB Y N 16 64E CAH NAN SING Y N 17 64E CAQ CAP SING N N 18 64E NAM NAN SING Y N 19 64E CAC H1 SING N N 20 64E CAB H2 SING N N 21 64E CAA H3 SING N N 22 64E CAF H4 SING N N 23 64E NAN H5 SING N N 24 64E CAO H6 SING N N 25 64E CAO H7 SING N N 26 64E CAP H8 SING N N 27 64E CAP H9 SING N N 28 64E CAQ H10 SING N N 29 64E CAQ H11 SING N N 30 64E CAQ H12 SING N N 31 # 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 64E SMILES ACDLabs 12.01 "c12c(nnc1OC(c3c2cccc3)=O)CCC" 64E InChI InChI 1.03 "InChI=1S/C13H12N2O2/c1-2-5-10-11-8-6-3-4-7-9(8)13(16)17-12(11)15-14-10/h3-4,6-7H,2,5H2,1H3,(H,14,15)" 64E InChIKey InChI 1.03 URRDWILHXUGXPV-UHFFFAOYSA-N 64E SMILES_CANONICAL CACTVS 3.385 "CCCc1n[nH]c2OC(=O)c3ccccc3c12" 64E SMILES CACTVS 3.385 "CCCc1n[nH]c2OC(=O)c3ccccc3c12" 64E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCCc1c-2c([nH]n1)OC(=O)c3c2cccc3" 64E SMILES "OpenEye OEToolkits" 2.0.4 "CCCc1c-2c([nH]n1)OC(=O)c3c2cccc3" # 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 64E "SYSTEMATIC NAME" ACDLabs 12.01 "1-propylisochromeno[3,4-c]pyrazol-5(3H)-one" 64E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "1-propyl-3~{H}-isochromeno[3,4-c]pyrazol-5-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 64E "Create component" 2016-01-25 EBI 64E "Initial release" 2016-10-12 RCSB #