data_A4V # _chem_comp.id A4V _chem_comp.name 3-benzyladenine _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H12 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2013-06-04 _chem_comp.pdbx_modified_date 2014-09-05 _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 226.257 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A4V _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 4br3 _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 A4V N1 N9 N 0 1 Y N N -18.894 -5.724 15.005 -0.852 1.895 -0.574 N1 A4V 1 A4V C1 C8 C 0 1 Y N N -17.686 -5.167 14.938 -1.911 2.494 0.040 C1 A4V 2 A4V N2 N7 N 0 1 Y N N -17.759 -3.966 15.490 -2.725 1.591 0.505 N2 A4V 3 A4V C2 C5 C 0 1 Y N N -19.010 -3.776 15.898 -2.241 0.359 0.220 C2 A4V 4 A4V C3 C6 C 0 1 Y N N -19.580 -2.730 16.516 -2.676 -0.955 0.464 C3 A4V 5 A4V N3 N6 N 0 1 N N N -18.770 -1.695 16.778 -3.857 -1.195 1.144 N3 A4V 6 A4V N4 N1 N 0 1 Y N N -20.888 -2.743 16.861 -1.927 -1.962 0.027 N4 A4V 7 A4V C4 C2 C 0 1 Y N N -21.654 -3.877 16.558 -0.798 -1.743 -0.623 C4 A4V 8 A4V N5 N3 N 1 1 Y N N -21.043 -4.973 15.923 -0.352 -0.530 -0.875 N5 A4V 9 A4V C5 C4 C 0 1 Y N N -19.727 -4.876 15.597 -1.034 0.539 -0.476 C5 A4V 10 A4V C6 CAE C 0 1 Y N N -23.823 -7.053 16.695 2.724 -1.285 -0.148 C6 A4V 11 A4V C7 CAC C 0 1 Y N N -24.436 -7.890 17.636 3.757 -1.124 0.756 C7 A4V 12 A4V C8 CAB C 0 1 Y N N -23.670 -8.740 18.432 4.099 0.141 1.196 C8 A4V 13 A4V C9 CAD C 0 1 Y N N -22.286 -8.737 18.268 3.407 1.245 0.733 C9 A4V 14 A4V C10 CAF C 0 1 Y N N -21.672 -7.895 17.327 2.374 1.083 -0.171 C10 A4V 15 A4V C11 CAM C 0 1 Y N N -22.435 -7.025 16.543 2.036 -0.182 -0.616 C11 A4V 16 A4V C12 CAI C 0 1 N N N -21.847 -6.195 15.554 0.909 -0.358 -1.601 C12 A4V 17 A4V H1 H1 H 0 1 N N N -16.802 -5.616 14.509 -2.054 3.561 0.128 H1 A4V 18 A4V H2 H2 H 0 1 N N N -19.285 -0.978 17.248 -4.396 -0.451 1.458 H2 A4V 19 A4V H3 H3 H 0 1 N N N -18.017 -2.000 17.360 -4.147 -2.106 1.307 H3 A4V 20 A4V H4 H4 H 0 1 N N N -22.704 -3.909 16.810 -0.220 -2.590 -0.961 H4 A4V 21 A4V H5 H5 H 0 1 N N N -24.436 -6.416 16.074 2.457 -2.274 -0.492 H5 A4V 22 A4V H6 H6 H 0 1 N N N -25.510 -7.877 17.746 4.298 -1.986 1.118 H6 A4V 23 A4V H7 H7 H 0 1 N N N -24.138 -9.386 19.159 4.906 0.268 1.902 H7 A4V 24 A4V H8 H8 H 0 1 N N N -21.677 -9.392 18.874 3.674 2.233 1.077 H8 A4V 25 A4V H9 H9 H 0 1 N N N -20.599 -7.920 17.208 1.833 1.945 -0.533 H9 A4V 26 A4V H10 H10 H 0 1 N N N -22.671 -5.843 14.916 1.098 -1.238 -2.215 H10 A4V 27 A4V H11 H11 H 0 1 N N N -21.178 -6.840 14.966 0.843 0.523 -2.239 H11 A4V 28 A4V H12 H12 H 0 1 N N N -19.135 -6.633 14.665 -0.109 2.345 -1.005 H12 A4V 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 A4V C1 N1 SING Y N 1 A4V C1 N2 DOUB Y N 2 A4V N1 C5 SING Y N 3 A4V N2 C2 SING Y N 4 A4V C12 N5 SING N N 5 A4V C12 C11 SING N N 6 A4V C5 C2 DOUB Y N 7 A4V C5 N5 SING Y N 8 A4V C2 C3 SING Y N 9 A4V N5 C4 DOUB Y N 10 A4V C3 N3 SING N N 11 A4V C3 N4 DOUB Y N 12 A4V C11 C6 DOUB Y N 13 A4V C11 C10 SING Y N 14 A4V C4 N4 SING Y N 15 A4V C6 C7 SING Y N 16 A4V C10 C9 DOUB Y N 17 A4V C7 C8 DOUB Y N 18 A4V C9 C8 SING Y N 19 A4V C1 H1 SING N N 20 A4V N3 H2 SING N N 21 A4V N3 H3 SING N N 22 A4V C4 H4 SING N N 23 A4V C6 H5 SING N N 24 A4V C7 H6 SING N N 25 A4V C8 H7 SING N N 26 A4V C9 H8 SING N N 27 A4V C10 H9 SING N N 28 A4V C12 H10 SING N N 29 A4V C12 H11 SING N N 30 A4V N1 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 A4V SMILES ACDLabs 12.01 "n2c[n+](c1c(ncn1)c2N)Cc3ccccc3" A4V InChI InChI 1.03 "InChI=1S/C12H11N5/c13-11-10-12(15-7-14-10)17(8-16-11)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H2,13,14,15)/p+1" A4V InChIKey InChI 1.03 SNSNPCORSVPUTC-UHFFFAOYSA-O A4V SMILES_CANONICAL CACTVS 3.385 "Nc1nc[n+](Cc2ccccc2)c3[nH]cnc13" A4V SMILES CACTVS 3.385 "Nc1nc[n+](Cc2ccccc2)c3[nH]cnc13" A4V SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)C[n+]2cnc(c3c2[nH]cn3)N" A4V SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)C[n+]2cnc(c3c2[nH]cn3)N" # 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 A4V "SYSTEMATIC NAME" ACDLabs 12.01 6-amino-3-benzyl-9H-purin-3-ium A4V "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-(phenylmethyl)-9H-purin-3-ium-6-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A4V "Create component" 2013-06-04 EBI A4V "Initial release" 2013-06-19 RCSB A4V "Modify descriptor" 2014-09-05 RCSB #