data_9UP # _chem_comp.id 9UP _chem_comp.name "methyl (7-carbamimidoylnaphthalen-1-yl)carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H13 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-01 _chem_comp.pdbx_modified_date 2012-08-17 _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 243.261 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9UP _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 4FUG _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 9UP CAA CAA C 0 1 N N N -24.219 -19.987 -2.597 5.006 -1.943 -0.223 CAA 9UP 1 9UP OAL OAL O 0 1 N N N -24.090 -19.916 -4.020 3.619 -1.892 0.203 OAL 9UP 2 9UP CAN CAN C 0 1 N N N -23.623 -18.729 -4.531 2.953 -0.743 -0.020 CAN 9UP 3 9UP OAD OAD O 0 1 N N N -23.700 -17.713 -3.828 3.515 0.191 -0.556 OAD 9UP 4 9UP N1 N1 N 0 1 N N N -23.066 -18.768 -5.758 1.662 -0.630 0.351 N1 9UP 5 9UP CAP CAP C 0 1 Y N N -22.583 -17.701 -6.438 1.006 0.595 0.228 CAP 9UP 6 9UP CAR CAR C 0 1 Y N N -21.260 -17.680 -6.934 -0.400 0.641 0.105 CAR 9UP 7 9UP CAJ CAJ C 0 1 Y N N -20.385 -18.751 -6.688 -1.165 -0.533 0.104 CAJ 9UP 8 9UP CAF CAF C 0 1 Y N N -23.445 -16.638 -6.752 1.724 1.772 0.231 CAF 9UP 9 9UP CAE CAE C 0 1 Y N N -23.000 -15.554 -7.531 1.078 2.998 0.110 CAE 9UP 10 9UP CAH CAH C 0 1 Y N N -21.703 -15.561 -8.064 -0.276 3.072 -0.014 CAH 9UP 11 9UP CAQ CAQ C 0 1 Y N N -20.822 -16.600 -7.738 -1.046 1.897 -0.018 CAQ 9UP 12 9UP CAI CAI C 0 1 Y N N -19.523 -16.608 -8.279 -2.447 1.949 -0.146 CAI 9UP 13 9UP CAG CAG C 0 1 Y N N -18.648 -17.656 -7.983 -3.171 0.802 -0.147 CAG 9UP 14 9UP CAO CAO C 0 1 Y N N -19.068 -18.740 -7.185 -2.542 -0.449 -0.018 CAO 9UP 15 9UP CAM CAM C 0 1 N N N -18.161 -19.761 -6.840 -3.355 -1.684 -0.022 CAM 9UP 16 9UP N2 N2 N 0 1 N N N -18.540 -20.946 -6.337 -4.725 -1.607 -0.151 N2 9UP 17 9UP N3 N3 N 0 1 N N N -16.861 -19.556 -6.964 -2.777 -2.846 0.096 N3 9UP 18 9UP H1 H1 H 0 1 N N N -24.599 -20.979 -2.312 5.062 -1.776 -1.299 H1 9UP 19 9UP H2 H2 H 0 1 N N N -23.236 -19.823 -2.131 5.574 -1.170 0.295 H2 9UP 20 9UP H3 H3 H 0 1 N N N -24.921 -19.213 -2.254 5.424 -2.921 0.015 H3 9UP 21 9UP H4 H4 H 0 1 N N N -23.004 -19.661 -6.204 1.189 -1.400 0.704 H4 9UP 22 9UP H5 H5 H 0 1 N N N -20.728 -19.596 -6.109 -0.685 -1.496 0.197 H5 9UP 23 9UP H6 H6 H 0 1 N N N -24.463 -16.653 -6.391 2.799 1.742 0.329 H6 9UP 24 9UP H7 H7 H 0 1 N N N -23.657 -14.717 -7.718 1.661 3.908 0.116 H7 9UP 25 9UP H8 H8 H 0 1 N N N -21.384 -14.768 -8.724 -0.759 4.033 -0.108 H8 9UP 26 9UP H9 H9 H 0 1 N N N -19.202 -15.803 -8.924 -2.945 2.902 -0.245 H9 9UP 27 9UP H10 H10 H 0 1 N N N -17.640 -17.636 -8.369 -4.246 0.850 -0.244 H10 9UP 28 9UP H11 H11 H 0 1 N N N -17.851 -21.622 -6.077 -5.156 -0.742 -0.240 H11 9UP 29 9UP H12 H12 H 0 1 N N N -19.512 -21.153 -6.222 -5.259 -2.417 -0.154 H12 9UP 30 9UP H13 H13 H 0 1 N N N -16.327 -20.342 -6.654 -3.310 -3.656 0.094 H13 9UP 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 9UP CAI CAG DOUB Y N 1 9UP CAI CAQ SING Y N 2 9UP CAH CAQ DOUB Y N 3 9UP CAH CAE SING Y N 4 9UP CAG CAO SING Y N 5 9UP CAQ CAR SING Y N 6 9UP CAE CAF DOUB Y N 7 9UP CAO CAM SING N N 8 9UP CAO CAJ DOUB Y N 9 9UP N3 CAM DOUB N N 10 9UP CAR CAJ SING Y N 11 9UP CAR CAP DOUB Y N 12 9UP CAM N2 SING N N 13 9UP CAF CAP SING Y N 14 9UP CAP N1 SING N N 15 9UP N1 CAN SING N N 16 9UP CAN OAL SING N N 17 9UP CAN OAD DOUB N N 18 9UP OAL CAA SING N N 19 9UP CAA H1 SING N N 20 9UP CAA H2 SING N N 21 9UP CAA H3 SING N N 22 9UP N1 H4 SING N N 23 9UP CAJ H5 SING N N 24 9UP CAF H6 SING N N 25 9UP CAE H7 SING N N 26 9UP CAH H8 SING N N 27 9UP CAI H9 SING N N 28 9UP CAG H10 SING N N 29 9UP N2 H11 SING N N 30 9UP N2 H12 SING N N 31 9UP N3 H13 SING N N 32 # 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 9UP SMILES ACDLabs 12.01 "O=C(OC)Nc2cccc1ccc(cc12)C(=[N@H])N" 9UP InChI InChI 1.03 "InChI=1S/C13H13N3O2/c1-18-13(17)16-11-4-2-3-8-5-6-9(12(14)15)7-10(8)11/h2-7H,1H3,(H3,14,15)(H,16,17)" 9UP InChIKey InChI 1.03 QRWVPIXNCDJOGY-UHFFFAOYSA-N 9UP SMILES_CANONICAL CACTVS 3.370 "COC(=O)Nc1cccc2ccc(cc12)C(N)=N" 9UP SMILES CACTVS 3.370 "COC(=O)Nc1cccc2ccc(cc12)C(N)=N" 9UP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(\c1ccc2cccc(c2c1)NC(=O)OC)/N" 9UP SMILES "OpenEye OEToolkits" 1.7.6 "COC(=O)Nc1cccc2c1cc(cc2)C(=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 9UP "SYSTEMATIC NAME" ACDLabs 12.01 "methyl (7-carbamimidoylnaphthalen-1-yl)carbamate" 9UP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "methyl N-(7-carbamimidoylnaphthalen-1-yl)carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9UP "Create component" 2012-07-01 RCSB #