data_36O # _chem_comp.id 36O _chem_comp.name N-cyclohexyl-9H-purin-6-amine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H15 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-06-25 _chem_comp.pdbx_modified_date 2015-09-18 _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 217.270 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 36O _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 4QP4 _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 36O C4 C4 C 0 1 Y N N 14.221 -10.433 2.016 -3.020 -0.413 -0.034 C4 36O 1 36O C5 C5 C 0 1 Y N N 14.862 -10.469 0.766 -1.921 0.461 0.036 C5 36O 2 36O C7 C7 C 0 1 Y N N 15.929 -11.360 0.594 -0.634 -0.077 -0.134 C7 36O 3 36O C13 C13 C 0 1 N N N 18.352 -12.224 -2.122 2.779 1.235 -0.763 C13 36O 4 36O C15 C15 C 0 1 N N N 20.741 -11.823 -1.524 4.677 0.087 0.387 C15 36O 5 36O C17 C17 C 0 1 N N N 18.919 -10.974 -0.043 2.324 -0.388 1.082 C17 36O 6 36O C1 C1 C 0 1 Y N N 13.292 -8.989 0.641 -3.710 1.646 0.347 C1 36O 7 36O N2 N2 N 0 1 Y N N 13.233 -9.488 1.906 -4.133 0.363 0.169 N2 36O 8 36O N6 N6 N 0 1 Y N N 14.245 -9.563 -0.031 -2.412 1.701 0.269 N6 36O 9 36O N8 N8 N 0 1 Y N N 16.285 -12.129 1.618 -0.517 -1.383 -0.353 N8 36O 10 36O C9 C9 C 0 1 Y N N 15.656 -12.062 2.777 -1.580 -2.164 -0.411 C9 36O 11 36O N10 N10 N 0 1 Y N N 14.649 -11.239 2.983 -2.804 -1.705 -0.257 N10 36O 12 36O N11 N11 N 0 1 N N N 16.593 -11.430 -0.617 0.485 0.734 -0.076 N11 36O 13 36O C12 C12 C 0 1 N N N 17.950 -11.978 -0.669 1.819 0.156 -0.256 C12 36O 14 36O C14 C14 C 0 1 N N N 19.763 -12.814 -2.154 4.172 0.631 -0.951 C14 36O 15 36O C16 C16 C 0 1 N N N 20.335 -11.548 -0.074 3.717 -0.992 0.893 C16 36O 16 36O H1 H1 H 0 1 N N N 18.337 -11.273 -2.675 2.419 1.622 -1.716 H1 36O 17 36O H2 H2 H 0 1 N N N 17.647 -12.929 -2.586 2.829 2.046 -0.037 H2 36O 18 36O H3 H3 H 0 1 N N N 21.756 -12.247 -1.545 5.669 -0.344 0.253 H3 36O 19 36O H4 H4 H 0 1 N N N 20.725 -10.882 -2.093 4.727 0.898 1.113 H4 36O 20 36O H5 H5 H 0 1 N N N 18.892 -10.033 -0.613 2.375 0.423 1.808 H5 36O 21 36O H6 H6 H 0 1 N N N 18.624 -10.780 0.999 1.641 -1.157 1.443 H6 36O 22 36O H7 H7 H 0 1 N N N 12.638 -8.223 0.250 -4.357 2.492 0.528 H7 36O 23 36O H8 H8 H 0 1 N N N 12.589 -9.216 2.622 -5.053 0.054 0.181 H8 36O 24 36O H10 H10 H 0 1 N N N 15.978 -12.704 3.583 -1.440 -3.220 -0.591 H10 36O 25 36O H11 H11 H 0 1 N N N 16.643 -10.498 -0.975 0.387 1.686 0.084 H11 36O 26 36O H12 H12 H 0 1 N N N 17.998 -12.926 -0.112 1.768 -0.655 -0.982 H12 36O 27 36O H13 H13 H 0 1 N N N 19.780 -13.757 -1.588 4.121 -0.181 -1.677 H13 36O 28 36O H14 H14 H 0 1 N N N 20.057 -13.007 -3.196 4.855 1.399 -1.312 H14 36O 29 36O H15 H15 H 0 1 N N N 20.363 -12.486 0.499 3.666 -1.803 0.167 H15 36O 30 36O H16 H16 H 0 1 N N N 21.034 -10.825 0.372 4.077 -1.380 1.847 H16 36O 31 # 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 36O C14 C13 SING N N 1 36O C14 C15 SING N N 2 36O C13 C12 SING N N 3 36O C15 C16 SING N N 4 36O C12 N11 SING N N 5 36O C12 C17 SING N N 6 36O N11 C7 SING N N 7 36O C16 C17 SING N N 8 36O N6 C1 DOUB Y N 9 36O N6 C5 SING Y N 10 36O C7 C5 DOUB Y N 11 36O C7 N8 SING Y N 12 36O C1 N2 SING Y N 13 36O C5 C4 SING Y N 14 36O N8 C9 DOUB Y N 15 36O N2 C4 SING Y N 16 36O C4 N10 DOUB Y N 17 36O C9 N10 SING Y N 18 36O C13 H1 SING N N 19 36O C13 H2 SING N N 20 36O C15 H3 SING N N 21 36O C15 H4 SING N N 22 36O C17 H5 SING N N 23 36O C17 H6 SING N N 24 36O C1 H7 SING N N 25 36O N2 H8 SING N N 26 36O C9 H10 SING N N 27 36O N11 H11 SING N N 28 36O C12 H12 SING N N 29 36O C14 H13 SING N N 30 36O C14 H14 SING N N 31 36O C16 H15 SING N N 32 36O C16 H16 SING N N 33 # 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 36O SMILES ACDLabs 12.01 "n2c1c(ncn1)c(nc2)NC3CCCCC3" 36O InChI InChI 1.03 "InChI=1S/C11H15N5/c1-2-4-8(5-3-1)16-11-9-10(13-6-12-9)14-7-15-11/h6-8H,1-5H2,(H2,12,13,14,15,16)" 36O InChIKey InChI 1.03 YEWYVRQMZKOENB-UHFFFAOYSA-N 36O SMILES_CANONICAL CACTVS 3.385 "C1CCC(CC1)Nc2ncnc3[nH]cnc23" 36O SMILES CACTVS 3.385 "C1CCC(CC1)Nc2ncnc3[nH]cnc23" 36O SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1[nH]c2c(n1)c(ncn2)NC3CCCCC3" 36O SMILES "OpenEye OEToolkits" 1.7.6 "c1[nH]c2c(n1)c(ncn2)NC3CCCCC3" # 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 36O "SYSTEMATIC NAME" ACDLabs 12.01 N-cyclohexyl-9H-purin-6-amine 36O "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 N-cyclohexyl-9H-purin-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 36O "Create component" 2014-06-25 RCSB 36O "Initial release" 2015-09-23 RCSB #