data_8CV # _chem_comp.id 8CV _chem_comp.name "N-(2-phenylethyl)imidodicarbonimidic diamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H15 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-19 _chem_comp.pdbx_modified_date 2017-11-17 _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 205.260 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8CV _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 5UIH _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 8CV C1 C1 C 0 1 Y N N 0.048 6.800 -26.500 2.439 -0.480 0.038 C1 8CV 1 8CV C2 C2 C 0 1 N N N 1.235 7.682 -26.170 0.975 -0.836 0.084 C2 8CV 2 8CV C3 C3 C 0 1 Y N N -1.015 7.286 -27.250 3.095 -0.408 -1.176 C3 8CV 3 8CV C4 C4 C 0 1 Y N N -0.004 5.485 -26.040 3.124 -0.219 1.210 C4 8CV 4 8CV C5 C5 C 0 1 N N N 0.905 8.531 -24.945 0.137 0.441 -0.011 C5 8CV 5 8CV C6 C6 C 0 1 Y N N -2.103 6.471 -27.538 4.438 -0.082 -1.218 C6 8CV 6 8CV C7 C7 C 0 1 Y N N -1.089 4.670 -26.331 4.466 0.108 1.168 C7 8CV 7 8CV N1 N1 N 0 1 N N N 2.049 9.308 -24.424 -1.286 0.095 0.034 N1 8CV 8 8CV C8 C8 C 0 1 Y N N -2.143 5.163 -27.083 5.124 0.173 -0.046 C8 8CV 9 8CV C9 C9 C 0 1 N N N 2.337 9.583 -23.150 -2.237 1.085 -0.036 C9 8CV 10 8CV N2 N2 N 0 1 N N N 1.534 9.428 -22.102 -3.574 0.754 -0.112 N2 8CV 11 8CV N3 N3 N 0 1 N N N 3.576 10.034 -22.891 -1.875 2.337 -0.031 N3 8CV 12 8CV C10 C10 C 0 1 N N N 0.231 9.604 -22.036 -3.965 -0.564 -0.006 C10 8CV 13 8CV N4 N4 N 0 1 N N N -0.489 10.318 -22.911 -3.068 -1.507 0.050 N4 8CV 14 8CV N5 N5 N 0 1 N N N -0.431 9.032 -21.029 -5.301 -0.883 0.041 N5 8CV 15 8CV H1 H1 H 0 1 N N N 2.112 7.053 -25.956 0.734 -1.491 -0.753 H1 8CV 16 8CV H2 H2 H 0 1 N N N 1.454 8.339 -27.025 0.754 -1.347 1.021 H2 8CV 17 8CV H3 H3 H 0 1 N N N -0.996 8.303 -27.612 2.559 -0.607 -2.092 H3 8CV 18 8CV H4 H4 H 0 1 N N N 0.811 5.095 -25.449 2.610 -0.271 2.159 H4 8CV 19 8CV H5 H5 H 0 1 N N N 0.105 9.235 -25.218 0.377 1.097 0.826 H5 8CV 20 8CV H6 H6 H 0 1 N N N 0.549 7.863 -24.147 0.357 0.952 -0.948 H6 8CV 21 8CV H7 H7 H 0 1 N N N -2.924 6.860 -28.121 4.951 -0.027 -2.167 H7 8CV 22 8CV H8 H8 H 0 1 N N N -1.112 3.652 -25.971 5.001 0.312 2.084 H8 8CV 23 8CV H9 H9 H 0 1 N N N 2.683 9.671 -25.107 -1.558 -0.833 0.112 H9 8CV 24 8CV H10 H10 H 0 1 N N N -2.989 4.533 -27.313 6.173 0.427 -0.079 H10 8CV 25 8CV H11 H11 H 0 1 N N N 1.977 9.140 -21.253 -4.239 1.448 -0.240 H11 8CV 26 8CV H12 H12 H 0 1 N N N 3.720 10.193 -21.914 -2.547 3.036 -0.007 H12 8CV 27 8CV H13 H13 H 0 1 N N N -1.462 10.324 -22.679 -3.342 -2.434 0.125 H13 8CV 28 8CV H14 H14 H 0 1 N N N 0.063 8.488 -20.351 -5.970 -0.190 -0.073 H14 8CV 29 8CV H15 H15 H 0 1 N N N -1.421 9.148 -20.952 -5.575 -1.802 0.189 H15 8CV 30 # 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 8CV C6 C3 DOUB Y N 1 8CV C6 C8 SING Y N 2 8CV C3 C1 SING Y N 3 8CV C8 C7 DOUB Y N 4 8CV C1 C2 SING N N 5 8CV C1 C4 DOUB Y N 6 8CV C7 C4 SING Y N 7 8CV C2 C5 SING N N 8 8CV C5 N1 SING N N 9 8CV N1 C9 SING N N 10 8CV C9 N3 DOUB N N 11 8CV C9 N2 SING N N 12 8CV N4 C10 DOUB N N 13 8CV N2 C10 SING N N 14 8CV C10 N5 SING N N 15 8CV C2 H1 SING N N 16 8CV C2 H2 SING N N 17 8CV C3 H3 SING N N 18 8CV C4 H4 SING N N 19 8CV C5 H5 SING N N 20 8CV C5 H6 SING N N 21 8CV C6 H7 SING N N 22 8CV C7 H8 SING N N 23 8CV N1 H9 SING N N 24 8CV C8 H10 SING N N 25 8CV N2 H11 SING N N 26 8CV N3 H12 SING N N 27 8CV N4 H13 SING N N 28 8CV N5 H14 SING N N 29 8CV N5 H15 SING N N 30 # 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 8CV SMILES ACDLabs 12.01 "c1(CCN\C(=N)N/C(N)=N)ccccc1" 8CV InChI InChI 1.03 "InChI=1S/C10H15N5/c11-9(12)15-10(13)14-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H6,11,12,13,14,15)" 8CV InChIKey InChI 1.03 ICFJFFQQTFMIBG-UHFFFAOYSA-N 8CV SMILES_CANONICAL CACTVS 3.385 "NC(=N)NC(=N)NCCc1ccccc1" 8CV SMILES CACTVS 3.385 "NC(=N)NC(=N)NCCc1ccccc1" 8CV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C(/N)\N/C(=N/[H])/NCCc1ccccc1" 8CV SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CCNC(=N)NC(=N)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 8CV "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2-phenylethyl)imidodicarbonimidic diamide" 8CV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-carbamimidoyl-3-(2-phenylethyl)guanidine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8CV "Create component" 2017-01-19 RCSB 8CV "Initial release" 2017-11-22 RCSB #