data_745 # _chem_comp.id 745 _chem_comp.name "TRANS-6-(2-PHENYLCYCLOPROPYL)-NAPHTHALENE-2-CARBOXAMIDINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H18 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-08-01 _chem_comp.pdbx_modified_date 2011-06-04 _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 286.370 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 745 _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 1U6Q _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 745 C1 C1 C 0 1 Y N N 23.025 15.743 33.278 -0.465 -0.675 0.469 C1 745 1 745 C2 C2 C 0 1 Y N N 21.701 15.721 32.710 0.294 0.405 0.803 C2 745 2 745 C3 C3 C 0 1 Y N N 20.799 16.799 32.985 1.672 0.400 0.527 C3 745 3 745 C4 C4 C 0 1 Y N N 21.267 17.947 33.765 2.250 -0.734 -0.099 C4 745 4 745 C5 C5 C 0 1 Y N N 22.643 17.991 34.210 1.434 -1.830 -0.429 C5 745 5 745 C6 C6 C 0 1 Y N N 23.535 16.918 33.928 0.103 -1.789 -0.145 C6 745 6 745 C10 C10 C 0 1 Y N N 19.444 16.786 32.513 2.483 1.500 0.860 C10 745 7 745 C11 C11 C 0 1 Y N N 18.554 17.831 32.852 3.811 1.473 0.582 C11 745 8 745 C12 C12 C 0 1 Y N N 18.981 18.929 33.657 4.395 0.355 -0.038 C12 745 9 745 C13 C13 C 0 1 Y N N 20.358 18.993 34.053 3.624 -0.741 -0.382 C13 745 10 745 C17 C17 C 0 1 N N N 18.071 20.010 34.005 5.847 0.352 -0.329 C17 745 11 745 N18 N18 N 0 1 N N N 16.793 19.792 33.973 6.393 -0.682 -0.904 N18 745 12 745 N19 N19 N 0 1 N N N 18.478 21.258 34.230 6.619 1.442 0.006 N19 745 13 745 C23 C23 C 0 1 N N R 23.956 14.635 33.421 -1.942 -0.665 0.768 C23 745 14 745 C24 C24 C 0 1 N N R 24.864 14.800 32.059 -2.903 -0.808 -0.414 C24 745 15 745 C25 C25 C 0 1 Y N N 25.945 14.178 31.190 -4.204 -0.050 -0.350 C25 745 16 745 C26 C26 C 0 1 Y N N 26.797 14.792 30.210 -5.098 -0.297 0.675 C26 745 17 745 C27 C27 C 0 1 Y N N 27.516 13.946 29.303 -6.289 0.401 0.737 C27 745 18 745 C28 C28 C 0 1 Y N N 27.408 12.550 29.406 -6.590 1.340 -0.232 C28 745 19 745 C29 C29 C 0 1 Y N N 26.810 11.972 30.518 -5.699 1.584 -1.260 C29 745 20 745 C30 C30 C 0 1 Y N N 26.097 12.782 31.388 -4.506 0.888 -1.319 C30 745 21 745 C7 C7 C 0 1 N N N 25.419 14.348 33.390 -2.713 -1.970 0.564 C7 745 22 745 H2 H2 H 0 1 N N N 21.380 14.884 32.068 -0.160 1.261 1.280 H2 745 23 745 H5 H5 H 0 1 N N N 23.020 18.860 34.776 1.861 -2.701 -0.905 H5 745 24 745 H6 H6 H 0 1 N N N 24.599 16.995 34.207 -0.522 -2.633 -0.400 H6 745 25 745 H10 H10 H 0 1 N N N 19.081 15.959 31.879 2.049 2.366 1.337 H10 745 26 745 H11 H11 H 0 1 N N N 17.515 17.789 32.484 4.428 2.321 0.841 H11 745 27 745 H13 H13 H 0 1 N N N 20.731 19.877 34.598 4.077 -1.596 -0.862 H13 745 28 745 H18 H18 H 0 1 N N N 16.142 20.577 33.998 5.850 -1.449 -1.140 H18 745 29 745 H191 1H19 H 0 0 N N N 19.009 21.558 33.412 7.570 1.440 -0.185 H191 745 30 745 H192 2H19 H 0 0 N N N 17.840 22.016 34.474 6.211 2.213 0.431 H192 745 31 745 H23 H23 H 0 1 N N N 23.276 14.125 34.142 -2.250 -0.022 1.592 H23 745 32 745 H24 H24 H 0 1 N N N 24.470 15.405 31.209 -2.467 -0.910 -1.408 H24 745 33 745 H26 H26 H 0 1 N N N 26.897 15.889 30.155 -4.862 -1.031 1.432 H26 745 34 745 H27 H27 H 0 1 N N N 28.160 14.374 28.517 -6.986 0.211 1.540 H27 745 35 745 H28 H28 H 0 1 N N N 27.797 11.900 28.604 -7.522 1.884 -0.185 H28 745 36 745 H29 H29 H 0 1 N N N 26.900 10.889 30.707 -5.934 2.317 -2.016 H29 745 37 745 H30 H30 H 0 1 N N N 25.636 12.300 32.266 -3.809 1.079 -2.122 H30 745 38 745 H71 1H7 H 0 1 N N N 25.998 13.440 33.677 -2.152 -2.837 0.213 H71 745 39 745 H72 2H7 H 0 1 N N N 26.260 14.739 34.009 -3.529 -2.186 1.254 H72 745 40 # 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 745 C1 C2 DOUB Y N 1 745 C1 C6 SING Y N 2 745 C1 C23 SING N N 3 745 C2 C3 SING Y N 4 745 C2 H2 SING N N 5 745 C3 C4 SING Y N 6 745 C3 C10 DOUB Y N 7 745 C4 C5 SING Y N 8 745 C4 C13 DOUB Y N 9 745 C5 C6 DOUB Y N 10 745 C5 H5 SING N N 11 745 C6 H6 SING N N 12 745 C10 C11 SING Y N 13 745 C10 H10 SING N N 14 745 C11 C12 DOUB Y N 15 745 C11 H11 SING N N 16 745 C12 C13 SING Y N 17 745 C12 C17 SING N N 18 745 C13 H13 SING N N 19 745 C17 N18 DOUB N Z 20 745 C17 N19 SING N N 21 745 N18 H18 SING N N 22 745 N19 H191 SING N N 23 745 N19 H192 SING N N 24 745 C23 C24 SING N N 25 745 C23 C7 SING N N 26 745 C23 H23 SING N N 27 745 C24 C25 SING N N 28 745 C24 C7 SING N N 29 745 C24 H24 SING N N 30 745 C25 C26 SING Y N 31 745 C25 C30 DOUB Y N 32 745 C26 C27 DOUB Y N 33 745 C26 H26 SING N N 34 745 C27 C28 SING Y N 35 745 C27 H27 SING N N 36 745 C28 C29 DOUB Y N 37 745 C28 H28 SING N N 38 745 C29 C30 SING Y N 39 745 C29 H29 SING N N 40 745 C30 H30 SING N N 41 745 C7 H71 SING N N 42 745 C7 H72 SING N N 43 # 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 745 SMILES ACDLabs 10.04 "[N@H]=C(N)c2ccc1cc(ccc1c2)C4CC4c3ccccc3" 745 SMILES_CANONICAL CACTVS 3.341 "NC(=N)c1ccc2cc(ccc2c1)[C@@H]3C[C@H]3c4ccccc4" 745 SMILES CACTVS 3.341 "NC(=N)c1ccc2cc(ccc2c1)[CH]3C[CH]3c4ccccc4" 745 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(/c1ccc2cc(ccc2c1)[C@@H]3C[C@H]3c4ccccc4)\N" 745 SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(c1ccc2cc(ccc2c1)C3CC3c4ccccc4)N" 745 InChI InChI 1.03 "InChI=1S/C20H18N2/c21-20(22)17-9-7-14-10-16(8-6-15(14)11-17)19-12-18(19)13-4-2-1-3-5-13/h1-11,18-19H,12H2,(H3,21,22)/t18-,19-/m0/s1" 745 InChIKey InChI 1.03 NQRIWXVAIWPBEM-OALUTQOASA-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 745 "SYSTEMATIC NAME" ACDLabs 10.04 "6-[(1R,2R)-2-phenylcyclopropyl]naphthalene-2-carboximidamide" 745 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-[(1R,2R)-2-phenylcyclopropyl]naphthalene-2-carboximidamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 745 "Create component" 2004-08-01 RCSB 745 "Modify descriptor" 2011-06-04 RCSB #