data_E0M # _chem_comp.id E0M _chem_comp.name "2-amino-7-(propan-2-yl)-3-(1H-tetrazol-5-yl)-5H-[1]benzopyrano[2,3-b]pyridin-5-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H14 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-20 _chem_comp.pdbx_modified_date 2018-09-21 _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 322.321 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E0M _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 6BNY _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 E0M C01 C1 C 0 1 N N N -4.884 -28.725 -5.173 -6.648 -0.651 0.824 C01 E0M 1 E0M C02 C2 C 0 1 N N N -3.618 -28.652 -6.059 -5.673 -1.061 -0.282 C02 E0M 2 E0M C03 C3 C 0 1 N N N -2.582 -29.660 -5.498 -6.284 -0.735 -1.647 C03 E0M 3 E0M C04 C4 C 0 1 Y N N -3.899 -28.792 -7.596 -4.380 -0.306 -0.117 C04 E0M 4 E0M C05 C5 C 0 1 Y N N -5.179 -28.621 -8.156 -4.376 1.080 -0.163 C05 E0M 5 E0M C06 C6 C 0 1 Y N N -5.445 -28.745 -9.542 -3.204 1.788 -0.013 C06 E0M 6 E0M C07 C7 C 0 1 Y N N -4.405 -29.056 -10.486 -2.002 1.115 0.189 C07 E0M 7 E0M C09 C8 C 0 1 Y N N -3.681 -29.498 -12.817 0.352 1.232 0.228 C09 E0M 8 E0M C11 C9 C 0 1 Y N N -3.121 -29.917 -15.127 2.641 1.474 -0.044 C11 E0M 9 E0M C13 C10 C 0 1 Y N N -1.739 -30.136 -14.769 2.851 0.082 0.011 C13 E0M 10 E0M C14 C11 C 0 1 Y N N -0.720 -30.446 -15.751 4.214 -0.478 -0.103 C14 E0M 11 E0M C19 C12 C 0 1 Y N N -1.415 -30.005 -13.405 1.751 -0.756 0.181 C19 E0M 12 E0M C20 C13 C 0 1 Y N N -2.359 -29.692 -12.409 0.489 -0.168 0.280 C20 E0M 13 E0M C21 C14 C 0 1 N N N -2.112 -29.544 -10.972 -0.726 -0.992 0.438 C21 E0M 14 E0M C23 C15 C 0 1 Y N N -3.132 -29.229 -9.955 -2.010 -0.287 0.233 C23 E0M 15 E0M C24 C16 C 0 1 Y N N -2.908 -29.095 -8.550 -3.203 -0.994 0.086 C24 E0M 16 E0M N10 N1 N 0 1 Y N N -4.087 -29.603 -14.156 1.429 1.990 0.064 N10 E0M 17 E0M N12 N2 N 0 1 N N N -3.497 -30.031 -16.472 3.722 2.315 -0.220 N12 E0M 18 E0M N15 N3 N 0 1 Y N N -0.801 -30.612 -17.117 4.541 -1.792 -0.187 N15 E0M 19 E0M N16 N4 N 0 1 Y N N 0.454 -30.869 -17.576 5.943 -1.817 -0.284 N16 E0M 20 E0M N17 N5 N 0 1 Y N N 1.342 -30.884 -16.609 6.342 -0.592 -0.255 N17 E0M 21 E0M N18 N6 N 0 1 Y N N 0.655 -30.617 -15.452 5.340 0.203 -0.149 N18 E0M 22 E0M O08 O1 O 0 1 N N N -4.679 -29.179 -11.874 -0.858 1.811 0.343 O08 E0M 23 E0M O22 O2 O 0 1 N N N -0.926 -29.703 -10.577 -0.673 -2.177 0.712 O22 E0M 24 E0M H1 H1 H 0 1 N N N -4.599 -28.619 -4.116 -7.584 -1.198 0.704 H1 E0M 25 E0M H2 H2 H 0 1 N N N -5.573 -27.913 -5.450 -6.213 -0.884 1.796 H2 E0M 26 E0M H3 H3 H 0 1 N N N -5.381 -29.695 -5.323 -6.842 0.419 0.759 H3 E0M 27 E0M H4 H4 H 0 1 N N N -3.190 -27.649 -5.913 -5.480 -2.132 -0.217 H4 E0M 28 E0M H5 H5 H 0 1 N N N -2.449 -29.488 -4.420 -5.589 -1.027 -2.434 H5 E0M 29 E0M H6 H6 H 0 1 N N N -2.942 -30.686 -5.664 -7.219 -1.281 -1.766 H6 E0M 30 E0M H7 H7 H 0 1 N N N -1.620 -29.521 -6.012 -6.477 0.336 -1.712 H7 E0M 31 E0M H8 H8 H 0 1 N N N -6.000 -28.383 -7.496 -5.304 1.611 -0.320 H8 E0M 32 E0M H9 H9 H 0 1 N N N -6.454 -28.602 -9.899 -3.217 2.867 -0.052 H9 E0M 33 E0M H10 H10 H 0 1 N N N -0.387 -30.153 -13.107 1.870 -1.828 0.227 H10 E0M 34 E0M H11 H11 H 0 1 N N N -1.899 -29.237 -8.191 -3.203 -2.073 0.123 H11 E0M 35 E0M H12 H12 H 0 1 N N N -4.478 -29.859 -16.560 4.622 1.953 -0.223 H12 E0M 36 E0M H13 H13 H 0 1 N N N -2.992 -29.362 -17.017 3.582 3.267 -0.340 H13 E0M 37 E0M H14 H14 H 0 1 N N N -1.632 -30.554 -17.671 3.937 -2.552 -0.180 H14 E0M 38 # 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 E0M N16 N15 SING Y N 1 E0M N16 N17 DOUB Y N 2 E0M N15 C14 SING Y N 3 E0M N17 N18 SING Y N 4 E0M N12 C11 SING N N 5 E0M C14 N18 DOUB Y N 6 E0M C14 C13 SING N N 7 E0M C11 C13 DOUB Y N 8 E0M C11 N10 SING Y N 9 E0M C13 C19 SING Y N 10 E0M N10 C09 DOUB Y N 11 E0M C19 C20 DOUB Y N 12 E0M C09 C20 SING Y N 13 E0M C09 O08 SING N N 14 E0M C20 C21 SING N N 15 E0M O08 C07 SING N N 16 E0M C21 O22 DOUB N N 17 E0M C21 C23 SING N N 18 E0M C07 C23 DOUB Y N 19 E0M C07 C06 SING Y N 20 E0M C23 C24 SING Y N 21 E0M C06 C05 DOUB Y N 22 E0M C24 C04 DOUB Y N 23 E0M C05 C04 SING Y N 24 E0M C04 C02 SING N N 25 E0M C02 C03 SING N N 26 E0M C02 C01 SING N N 27 E0M C01 H1 SING N N 28 E0M C01 H2 SING N N 29 E0M C01 H3 SING N N 30 E0M C02 H4 SING N N 31 E0M C03 H5 SING N N 32 E0M C03 H6 SING N N 33 E0M C03 H7 SING N N 34 E0M C05 H8 SING N N 35 E0M C06 H9 SING N N 36 E0M C19 H10 SING N N 37 E0M C24 H11 SING N N 38 E0M N12 H12 SING N N 39 E0M N12 H13 SING N N 40 E0M N15 H14 SING N N 41 # 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 E0M SMILES ACDLabs 12.01 "CC(C)c4ccc1c(C(c2c(O1)nc(c(c2)c3nnnn3)N)=O)c4" E0M InChI InChI 1.03 "InChI=1S/C16H14N6O2/c1-7(2)8-3-4-12-9(5-8)13(23)10-6-11(15-19-21-22-20-15)14(17)18-16(10)24-12/h3-7H,1-2H3,(H2,17,18)(H,19,20,21,22)" E0M InChIKey InChI 1.03 YHCFWEQYIPEHCK-UHFFFAOYSA-N E0M SMILES_CANONICAL CACTVS 3.385 "CC(C)c1ccc2Oc3nc(N)c(cc3C(=O)c2c1)c4[nH]nnn4" E0M SMILES CACTVS 3.385 "CC(C)c1ccc2Oc3nc(N)c(cc3C(=O)c2c1)c4[nH]nnn4" E0M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)c1ccc2c(c1)C(=O)c3cc(c(nc3O2)N)c4[nH]nnn4" E0M SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)c1ccc2c(c1)C(=O)c3cc(c(nc3O2)N)c4[nH]nnn4" # 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 E0M "SYSTEMATIC NAME" ACDLabs 12.01 "2-amino-7-(propan-2-yl)-3-(1H-tetrazol-5-yl)-5H-[1]benzopyrano[2,3-b]pyridin-5-one" E0M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-azanyl-7-propan-2-yl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)chromeno[2,3-b]pyridin-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 E0M "Create component" 2017-11-20 RCSB E0M "Initial release" 2018-09-26 RCSB #