data_675 # _chem_comp.id 675 _chem_comp.name "6-[(Z)-AMINO(IMINO)METHYL]-N-PHENYL-2-NAPHTHAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H15 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "6-(N-PHENYLCARBAMYL)-2-NAPHTHALENECARBOXAMIDINE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-04-09 _chem_comp.pdbx_modified_date 2021-03-01 _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 289.331 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 675 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1OWE _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 675 N18 N18 N 0 1 N N N 16.910 19.481 33.750 -1.478 -0.260 6.357 N18 675 1 675 C17 C17 C 0 1 N N N 18.219 19.791 33.958 -0.249 -0.079 5.966 C17 675 2 675 N19 N19 N 0 1 N N N 18.664 20.989 34.448 0.758 0.045 6.898 N19 675 3 675 C12 C12 C 0 1 Y N N 19.186 18.715 33.577 0.064 -0.008 4.521 C12 675 4 675 C11 C11 C 0 1 Y N N 18.916 17.669 32.620 1.393 0.186 4.106 C11 675 5 675 C10 C10 C 0 1 Y N N 19.770 16.585 32.274 1.707 0.254 2.787 C10 675 6 675 C2 C2 C 0 1 Y N N 21.035 16.547 32.908 0.696 0.129 1.815 C2 675 7 675 C1 C1 C 0 1 Y N N 21.980 15.586 32.570 0.999 0.197 0.447 C1 675 8 675 C6 C6 C 0 1 Y N N 23.319 15.560 33.102 -0.018 0.070 -0.483 C6 675 9 675 C5 C5 C 0 1 Y N N 23.542 16.687 34.025 -1.347 -0.124 -0.067 C5 675 10 675 C4 C4 C 0 1 Y N N 22.657 17.679 34.391 -1.659 -0.192 1.251 C4 675 11 675 C3 C3 C 0 1 Y N N 21.413 17.594 33.838 -0.648 -0.067 2.222 C3 675 12 675 C13 C13 C 0 1 Y N N 20.512 18.588 34.119 -0.950 -0.140 3.591 C13 675 13 675 C23 C23 C 0 1 N N N 24.342 14.575 32.780 0.295 0.140 -1.926 C23 675 14 675 O36 O36 O 0 1 N N N 25.179 14.333 33.642 1.442 0.309 -2.291 O36 675 15 675 N24 N24 N 0 1 N N N 24.397 14.185 31.466 -0.690 0.017 -2.836 N24 675 16 675 C25 C25 C 0 1 Y N N 25.372 13.334 30.991 -0.381 -0.033 -4.199 C25 675 17 675 C30 C30 C 0 1 Y N N 25.821 13.700 29.718 0.752 -0.708 -4.631 C30 675 18 675 C29 C29 C 0 1 Y N N 26.749 12.894 29.058 1.055 -0.756 -5.978 C29 675 19 675 C28 C28 C 0 1 Y N N 27.265 11.753 29.748 0.231 -0.132 -6.896 C28 675 20 675 C27 C27 C 0 1 Y N N 26.900 11.427 31.052 -0.898 0.541 -6.469 C27 675 21 675 C26 C26 C 0 1 Y N N 25.943 12.234 31.688 -1.210 0.587 -5.125 C26 675 22 675 H18 H18 H 0 1 N N N 16.218 20.214 33.905 -2.188 -0.348 5.702 H18 675 23 675 H191 1H19 H 0 0 N N N 19.644 21.221 34.603 0.552 -0.001 7.844 H191 675 24 675 H192 2H19 H 0 0 N N N 18.178 21.146 35.330 1.674 0.175 6.607 H192 675 25 675 H11 H11 H 0 1 N N N 17.947 17.701 32.093 2.174 0.283 4.846 H11 675 26 675 H10 H10 H 0 1 N N N 19.466 15.811 31.549 2.732 0.405 2.483 H10 675 27 675 H1 H1 H 0 1 N N N 21.654 14.814 31.852 2.018 0.347 0.123 H1 675 28 675 H5 H5 H 0 1 N N N 24.521 16.806 34.517 -2.128 -0.221 -0.806 H5 675 29 675 H4 H4 H 0 1 N N N 22.928 18.492 35.085 -2.685 -0.342 1.556 H4 675 30 675 H13 H13 H 0 1 N N N 20.881 19.341 34.834 -1.969 -0.294 3.916 H13 675 31 675 H24 H24 H 0 1 N N N 23.690 14.539 30.821 -1.614 -0.036 -2.547 H24 675 32 675 H30 H30 H 0 1 N N N 25.445 14.619 29.237 1.397 -1.195 -3.914 H30 675 33 675 H29 H29 H 0 1 N N N 27.062 13.148 28.031 1.937 -1.281 -6.314 H29 675 34 675 H28 H28 H 0 1 N N N 27.985 11.086 29.245 0.470 -0.170 -7.948 H28 675 35 675 H27 H27 H 0 1 N N N 27.352 10.560 31.562 -1.540 1.028 -7.189 H27 675 36 675 H26 H26 H 0 1 N N N 25.642 12.006 32.724 -2.093 1.113 -4.792 H26 675 37 # # 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 675 N18 C17 DOUB N Z 1 675 N18 H18 SING N N 2 675 C17 N19 SING N N 3 675 C17 C12 SING N N 4 675 N19 H191 SING N N 5 675 N19 H192 SING N N 6 675 C12 C11 DOUB Y N 7 675 C12 C13 SING Y N 8 675 C11 C10 SING Y N 9 675 C11 H11 SING N N 10 675 C10 C2 DOUB Y N 11 675 C10 H10 SING N N 12 675 C2 C1 SING Y N 13 675 C2 C3 SING Y N 14 675 C1 C6 DOUB Y N 15 675 C1 H1 SING N N 16 675 C6 C5 SING Y N 17 675 C6 C23 SING N N 18 675 C5 C4 DOUB Y N 19 675 C5 H5 SING N N 20 675 C4 C3 SING Y N 21 675 C4 H4 SING N N 22 675 C3 C13 DOUB Y N 23 675 C13 H13 SING N N 24 675 C23 O36 DOUB N N 25 675 C23 N24 SING N N 26 675 N24 C25 SING N N 27 675 N24 H24 SING N N 28 675 C25 C30 DOUB Y N 29 675 C25 C26 SING Y N 30 675 C30 C29 SING Y N 31 675 C30 H30 SING N N 32 675 C29 C28 DOUB Y N 33 675 C29 H29 SING N N 34 675 C28 C27 SING Y N 35 675 C28 H28 SING N N 36 675 C27 C26 DOUB Y N 37 675 C27 H27 SING N N 38 675 C26 H26 SING N N 39 # # 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 675 SMILES ACDLabs 10.04 "O=C(Nc1ccccc1)c3cc2ccc(C(=[N@H])N)cc2cc3" 675 SMILES_CANONICAL CACTVS 3.341 "NC(=N)c1ccc2cc(ccc2c1)C(=O)Nc3ccccc3" 675 SMILES CACTVS 3.341 "NC(=N)c1ccc2cc(ccc2c1)C(=O)Nc3ccccc3" 675 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(/c1ccc2cc(ccc2c1)C(=O)Nc3ccccc3)\N" 675 SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(c1ccc2cc(ccc2c1)C(=O)Nc3ccccc3)N" 675 InChI InChI 1.03 "InChI=1S/C18H15N3O/c19-17(20)14-8-6-13-11-15(9-7-12(13)10-14)18(22)21-16-4-2-1-3-5-16/h1-11H,(H3,19,20)(H,21,22)" 675 InChIKey InChI 1.03 AECPTICWHONWNW-UHFFFAOYSA-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 675 "SYSTEMATIC NAME" ACDLabs 10.04 6-carbamimidoyl-N-phenylnaphthalene-2-carboxamide 675 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6-carbamimidoyl-N-phenyl-naphthalene-2-carboxamide # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 675 "Create component" 2003-04-09 RCSB 675 "Modify descriptor" 2011-06-04 RCSB 675 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 675 _pdbx_chem_comp_synonyms.name "6-(N-PHENYLCARBAMYL)-2-NAPHTHALENECARBOXAMIDINE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##