data_ZVO # _chem_comp.id ZVO _chem_comp.name 5-methyl-1,5-dihydro-1,4,5,6,8-pentaazaacenaphthylen-3-amine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H8 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-22 _chem_comp.pdbx_modified_date 2016-09-30 _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 188.189 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZVO _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 5AQH _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 ZVO C C C 0 1 N N N 0.993 8.638 33.635 -0.974 3.091 -0.002 C ZVO 1 ZVO N N N 0 1 N N N -0.071 7.798 33.048 -0.849 1.631 -0.002 N ZVO 2 ZVO C1 C1 C 0 1 Y N N -0.039 6.425 33.184 0.397 1.057 -0.001 C1 ZVO 3 ZVO N1 N1 N 0 1 Y N N -0.276 3.657 33.306 2.732 -0.385 0.002 N1 ZVO 4 ZVO C2 C2 C 0 1 Y N N -1.112 5.766 32.591 0.449 -0.325 -0.001 C2 ZVO 5 ZVO N2 N2 N 0 1 Y N N 0.899 5.666 33.833 1.576 1.670 0.001 N2 ZVO 6 ZVO C3 C3 C 0 1 Y N N -1.208 4.366 32.669 1.598 -1.092 0.000 C3 ZVO 7 ZVO N3 N3 N 0 1 Y N N -2.386 4.039 32.001 1.161 -2.385 -0.000 N3 ZVO 8 ZVO C4 C4 C 0 1 Y N N 0.716 4.365 33.847 2.684 0.935 0.002 C4 ZVO 9 ZVO N4 N4 N 0 1 N N N -1.086 8.470 32.375 -2.004 0.836 0.001 N4 ZVO 10 ZVO C5 C5 C 0 1 Y N N -2.991 5.235 31.523 -0.223 -2.438 -0.003 C5 ZVO 11 ZVO N5 N5 N 0 1 N N N -3.102 8.472 31.202 -3.220 -1.172 0.004 N5 ZVO 12 ZVO C6 C6 C 0 1 Y N N -2.207 6.312 31.885 -0.729 -1.190 -0.003 C6 ZVO 13 ZVO C7 C7 C 0 1 N N N -2.108 7.763 31.824 -2.017 -0.473 0.001 C7 ZVO 14 ZVO H H H 0 1 N N N 0.783 9.697 33.425 -1.003 3.453 -1.029 H ZVO 15 ZVO HA HA H 0 1 N N N 1.027 8.480 34.723 -1.892 3.376 0.511 HA ZVO 16 ZVO HB HB H 0 1 N N N 1.962 8.362 33.194 -0.119 3.528 0.514 HB ZVO 17 ZVO HN3 HN3 H 0 1 N N N -2.747 3.115 31.878 1.742 -3.162 0.001 HN3 ZVO 18 ZVO H4 H4 H 0 1 N N N 1.470 3.792 34.366 3.625 1.463 0.004 H4 ZVO 19 ZVO H5 H5 H 0 1 N N N -3.915 5.291 30.967 -0.809 -3.345 -0.004 H5 ZVO 20 ZVO HN5 HN5 H 0 1 N N N -3.057 9.470 31.167 -4.061 -0.689 0.006 HN5 ZVO 21 ZVO HN5A HN5A H 0 0 N N N -3.872 7.991 30.783 -3.217 -2.142 0.004 HN5A ZVO 22 # 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 ZVO C N SING N N 1 ZVO N C1 SING N N 2 ZVO N N4 SING N N 3 ZVO C1 C2 DOUB Y N 4 ZVO C1 N2 SING Y N 5 ZVO N1 C3 DOUB Y N 6 ZVO N1 C4 SING Y N 7 ZVO C2 C3 SING Y N 8 ZVO C2 C6 SING Y N 9 ZVO N2 C4 DOUB Y N 10 ZVO C3 N3 SING Y N 11 ZVO N3 C5 SING Y N 12 ZVO N4 C7 DOUB N N 13 ZVO C5 C6 DOUB Y N 14 ZVO N5 C7 SING N N 15 ZVO C6 C7 SING N N 16 ZVO C H SING N N 17 ZVO C HA SING N N 18 ZVO C HB SING N N 19 ZVO N3 HN3 SING N N 20 ZVO C4 H4 SING N N 21 ZVO C5 H5 SING N N 22 ZVO N5 HN5 SING N N 23 ZVO N5 HN5A SING N N 24 # 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 ZVO InChI InChI 1.03 "InChI=1S/C8H8N6/c1-14-8-5-4(6(9)13-14)2-10-7(5)11-3-12-8/h2-3H,1H3,(H2,9,13)(H,10,11,12)" ZVO InChIKey InChI 1.03 AJJBAXSCYXENBJ-UHFFFAOYSA-N ZVO SMILES_CANONICAL CACTVS 3.385 "CN1N=C(N)c2c[nH]c3ncnc1c23" ZVO SMILES CACTVS 3.385 "CN1N=C(N)c2c[nH]c3ncnc1c23" ZVO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN1c2c3c(c[nH]c3ncn2)C(=N1)N" ZVO SMILES "OpenEye OEToolkits" 1.7.6 "CN1c2c3c(c[nH]c3ncn2)C(=N1)N" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ZVO "Create component" 2015-09-22 EBI ZVO "Initial release" 2016-10-05 RCSB #