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 
# 
