data_KJ7 # _chem_comp.id KJ7 _chem_comp.name "(5S)-5-benzyl-4,5-dihydro-1H-imidazol-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H13 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-11 _chem_comp.pdbx_modified_date 2019-07-26 _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 175.230 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KJ7 _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 6NBS _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 KJ7 C02 C1 C 0 1 N N N -22.387 -2.478 56.670 -2.743 -0.593 0.169 C02 KJ7 1 KJ7 C04 C2 C 0 1 N N N -23.924 -1.138 55.482 -2.281 1.616 -0.037 C04 KJ7 2 KJ7 C05 C3 C 0 1 N N S -23.606 -0.446 56.755 -0.972 0.875 0.302 C05 KJ7 3 KJ7 C06 C4 C 0 1 N N N -22.996 0.932 56.428 0.051 1.043 -0.823 C06 KJ7 4 KJ7 C07 C5 C 0 1 Y N N -22.722 1.883 57.666 1.357 0.415 -0.412 C07 KJ7 5 KJ7 C08 C6 C 0 1 Y N N -22.730 3.272 57.448 2.306 1.166 0.256 C08 KJ7 6 KJ7 C09 C7 C 0 1 Y N N -22.482 4.170 58.499 3.504 0.590 0.633 C09 KJ7 7 KJ7 C10 C8 C 0 1 Y N N -22.220 3.672 59.800 3.754 -0.738 0.342 C10 KJ7 8 KJ7 C11 C9 C 0 1 Y N N -22.211 2.282 60.026 2.806 -1.490 -0.326 C11 KJ7 9 KJ7 C12 C10 C 0 1 Y N N -22.457 1.383 58.956 1.605 -0.914 -0.699 C12 KJ7 10 KJ7 N01 N1 N 0 1 N N N -21.618 -3.410 56.996 -3.451 -1.771 0.196 N01 KJ7 11 KJ7 N03 N2 N 0 1 N N N -23.160 -2.392 55.436 -3.292 0.550 -0.081 N03 KJ7 12 KJ7 N13 N3 N 0 1 N N N -22.660 -1.276 57.473 -1.398 -0.530 0.411 N13 KJ7 13 KJ7 H1 H1 H 0 1 N N N -23.643 -0.500 54.631 -2.522 2.340 0.741 H1 KJ7 14 KJ7 H2 H2 H 0 1 N N N -25.001 -1.357 55.436 -2.201 2.109 -1.006 H2 KJ7 15 KJ7 H3 H3 H 0 1 N N N -24.523 -0.305 57.347 -0.565 1.228 1.250 H3 KJ7 16 KJ7 H4 H4 H 0 1 N N N -22.038 0.763 55.915 -0.319 0.557 -1.726 H4 KJ7 17 KJ7 H5 H5 H 0 1 N N N -23.687 1.454 55.750 0.204 2.105 -1.019 H5 KJ7 18 KJ7 H6 H6 H 0 1 N N N -22.930 3.654 56.458 2.110 2.204 0.484 H6 KJ7 19 KJ7 H7 H7 H 0 1 N N N -22.491 5.234 58.317 4.246 1.177 1.155 H7 KJ7 20 KJ7 H8 H8 H 0 1 N N N -22.028 4.355 60.614 4.691 -1.188 0.635 H8 KJ7 21 KJ7 H9 H9 H 0 1 N N N -22.016 1.899 61.017 3.001 -2.527 -0.554 H9 KJ7 22 KJ7 H10 H10 H 0 1 N N N -22.441 0.317 59.130 0.863 -1.503 -1.217 H10 KJ7 23 KJ7 H11 H11 H 0 1 N N N -21.490 -4.190 56.384 -2.997 -2.606 0.393 H11 KJ7 24 KJ7 H12 H12 H 0 1 N N N -21.131 -3.374 57.869 -4.405 -1.768 0.018 H12 KJ7 25 KJ7 H13 H13 H 0 1 N N N -22.260 -1.067 58.365 -0.823 -1.283 0.619 H13 KJ7 26 # # 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 KJ7 N03 C04 SING N N 1 KJ7 N03 C02 DOUB N N 2 KJ7 C04 C05 SING N N 3 KJ7 C06 C05 SING N N 4 KJ7 C06 C07 SING N N 5 KJ7 C02 N01 SING N N 6 KJ7 C02 N13 SING N N 7 KJ7 C05 N13 SING N N 8 KJ7 C08 C07 DOUB Y N 9 KJ7 C08 C09 SING Y N 10 KJ7 C07 C12 SING Y N 11 KJ7 C09 C10 DOUB Y N 12 KJ7 C12 C11 DOUB Y N 13 KJ7 C10 C11 SING Y N 14 KJ7 C04 H1 SING N N 15 KJ7 C04 H2 SING N N 16 KJ7 C05 H3 SING N N 17 KJ7 C06 H4 SING N N 18 KJ7 C06 H5 SING N N 19 KJ7 C08 H6 SING N N 20 KJ7 C09 H7 SING N N 21 KJ7 C10 H8 SING N N 22 KJ7 C11 H9 SING N N 23 KJ7 C12 H10 SING N N 24 KJ7 N01 H11 SING N N 25 KJ7 N01 H12 SING N N 26 KJ7 N13 H13 SING N N 27 # # 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 KJ7 SMILES ACDLabs 12.01 "C=1(N)NC(CN=1)Cc2ccccc2" KJ7 InChI InChI 1.03 "InChI=1S/C10H13N3/c11-10-12-7-9(13-10)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H3,11,12,13)/t9-/m0/s1" KJ7 InChIKey InChI 1.03 OZKGTJHTWRZQLA-VIFPVBQESA-N KJ7 SMILES_CANONICAL CACTVS 3.385 "NC1=NC[C@H](Cc2ccccc2)N1" KJ7 SMILES CACTVS 3.385 "NC1=NC[CH](Cc2ccccc2)N1" KJ7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C[C@H]2CN=C(N2)N" KJ7 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CC2CN=C(N2)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 KJ7 "SYSTEMATIC NAME" ACDLabs 12.01 "(5S)-5-benzyl-4,5-dihydro-1H-imidazol-2-amine" KJ7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(5~{S})-5-(phenylmethyl)-4,5-dihydro-1~{H}-imidazol-2-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 KJ7 "Create component" 2018-12-11 RCSB KJ7 "Initial release" 2019-07-31 RCSB ##