data_4WO # _chem_comp.id 4WO _chem_comp.name "methyl 3-(8-amino-3,4-dihydroisoquinolin-2(1H)-yl)propanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H18 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-12 _chem_comp.pdbx_modified_date 2016-06-24 _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 234.294 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4WO _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 5BZL _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 4WO CAJ C1 C 0 1 N N N 12.530 -6.065 0.930 -0.040 1.289 -0.717 CAJ 4WO 1 4WO CAH C2 C 0 1 N N N 13.025 -4.794 0.320 -1.258 2.024 -0.157 CAH 4WO 2 4WO CAO C3 C 0 1 Y N N 12.145 -4.315 -0.686 -2.418 1.071 -0.025 CAO 4WO 3 4WO CAF C4 C 0 1 Y N N 12.684 -3.406 -1.584 -3.693 1.598 0.119 CAF 4WO 4 4WO CAD C5 C 0 1 Y N N 11.908 -2.871 -2.598 -4.786 0.764 0.247 CAD 4WO 5 4WO CAE C6 C 0 1 Y N N 10.562 -3.234 -2.729 -4.613 -0.606 0.232 CAE 4WO 6 4WO CAN C7 C 0 1 Y N N 10.005 -4.168 -1.837 -3.339 -1.138 0.087 CAN 4WO 7 4WO NAB N1 N 0 1 N N N 8.704 -4.535 -1.966 -3.161 -2.523 0.072 NAB 4WO 8 4WO CAP C8 C 0 1 Y N N 10.794 -4.710 -0.797 -2.238 -0.294 -0.045 CAP 4WO 9 4WO CAK C9 C 0 1 N N N 10.248 -5.643 0.118 -0.875 -0.914 -0.211 CAK 4WO 10 4WO NAQ N2 N 0 1 N N N 11.114 -5.929 1.304 0.175 0.068 0.076 NAQ 4WO 11 4WO CAI C10 C 0 1 N N N 10.757 -7.141 2.053 1.507 -0.496 -0.176 CAI 4WO 12 4WO CAG C11 C 0 1 N N N 9.455 -6.958 2.822 2.576 0.467 0.343 CAG 4WO 13 4WO CAM C12 C 0 1 N N N 8.335 -7.394 1.890 3.943 -0.112 0.085 CAM 4WO 14 4WO OAC O1 O 0 1 N N N 8.564 -8.064 0.880 4.051 -1.185 -0.460 OAC 4WO 15 4WO OAL O2 O 0 1 N N N 7.098 -6.976 2.248 5.040 0.565 0.458 OAL 4WO 16 4WO CAA C13 C 0 1 N N N 6.194 -7.353 1.200 6.324 -0.054 0.177 CAA 4WO 17 4WO H1 H1 H 0 1 N N N 12.637 -6.883 0.203 -0.220 1.022 -1.758 H1 4WO 18 4WO H2 H2 H 0 1 N N N 13.123 -6.293 1.828 0.840 1.929 -0.650 H2 4WO 19 4WO H3 H3 H 0 1 N N N 14.013 -4.975 -0.128 -1.014 2.435 0.823 H3 4WO 20 4WO H4 H4 H 0 1 N N N 13.114 -4.032 1.108 -1.532 2.836 -0.831 H4 4WO 21 4WO H5 H5 H 0 1 N N N 13.719 -3.113 -1.491 -3.832 2.669 0.131 H5 4WO 22 4WO H6 H6 H 0 1 N N N 12.344 -2.169 -3.293 -5.776 1.182 0.357 H6 4WO 23 4WO H7 H7 H 0 1 N N N 9.955 -2.800 -3.510 -5.465 -1.261 0.334 H7 4WO 24 4WO H8 H8 H 0 1 N N N 8.473 -5.201 -1.257 -3.926 -3.112 0.164 H8 4WO 25 4WO H9 H9 H 0 1 N N N 8.119 -3.729 -1.870 -2.271 -2.896 -0.029 H9 4WO 26 4WO H10 H10 H 0 1 N N N 9.288 -5.247 0.481 -0.777 -1.756 0.475 H10 4WO 27 4WO H11 H11 H 0 1 N N N 10.075 -6.588 -0.417 -0.765 -1.270 -1.235 H11 4WO 28 4WO H13 H13 H 0 1 N N N 10.641 -7.976 1.347 1.600 -1.453 0.338 H13 4WO 29 4WO H14 H14 H 0 1 N N N 11.563 -7.372 2.765 1.642 -0.645 -1.247 H14 4WO 30 4WO H15 H15 H 0 1 N N N 9.325 -5.902 3.103 2.483 1.424 -0.171 H15 4WO 31 4WO H16 H16 H 0 1 N N N 9.459 -7.581 3.728 2.441 0.616 1.415 H16 4WO 32 4WO H17 H17 H 0 1 N N N 5.176 -7.028 1.459 7.125 0.596 0.530 H17 4WO 33 4WO H18 H18 H 0 1 N N N 6.504 -6.875 0.259 6.384 -1.015 0.689 H18 4WO 34 4WO H19 H19 H 0 1 N N N 6.210 -8.446 1.078 6.426 -0.207 -0.897 H19 4WO 35 # 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 4WO CAE CAD DOUB Y N 1 4WO CAE CAN SING Y N 2 4WO CAD CAF SING Y N 3 4WO NAB CAN SING N N 4 4WO CAN CAP DOUB Y N 5 4WO CAF CAO DOUB Y N 6 4WO CAP CAO SING Y N 7 4WO CAP CAK SING N N 8 4WO CAO CAH SING N N 9 4WO CAK NAQ SING N N 10 4WO CAH CAJ SING N N 11 4WO OAC CAM DOUB N N 12 4WO CAJ NAQ SING N N 13 4WO CAA OAL SING N N 14 4WO NAQ CAI SING N N 15 4WO CAM OAL SING N N 16 4WO CAM CAG SING N N 17 4WO CAI CAG SING N N 18 4WO CAJ H1 SING N N 19 4WO CAJ H2 SING N N 20 4WO CAH H3 SING N N 21 4WO CAH H4 SING N N 22 4WO CAF H5 SING N N 23 4WO CAD H6 SING N N 24 4WO CAE H7 SING N N 25 4WO NAB H8 SING N N 26 4WO NAB H9 SING N N 27 4WO CAK H10 SING N N 28 4WO CAK H11 SING N N 29 4WO CAI H13 SING N N 30 4WO CAI H14 SING N N 31 4WO CAG H15 SING N N 32 4WO CAG H16 SING N N 33 4WO CAA H17 SING N N 34 4WO CAA H18 SING N N 35 4WO CAA H19 SING N N 36 # 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 4WO SMILES ACDLabs 12.01 "C1N(Cc2c(C1)cccc2N)CCC(OC)=O" 4WO InChI InChI 1.03 "InChI=1S/C13H18N2O2/c1-17-13(16)6-8-15-7-5-10-3-2-4-12(14)11(10)9-15/h2-4H,5-9,14H2,1H3" 4WO InChIKey InChI 1.03 HYEBSCFAHVBELO-UHFFFAOYSA-N 4WO SMILES_CANONICAL CACTVS 3.385 "COC(=O)CCN1CCc2cccc(N)c2C1" 4WO SMILES CACTVS 3.385 "COC(=O)CCN1CCc2cccc(N)c2C1" 4WO SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COC(=O)CCN1CCc2cccc(c2C1)N" 4WO SMILES "OpenEye OEToolkits" 1.9.2 "COC(=O)CCN1CCc2cccc(c2C1)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 4WO "SYSTEMATIC NAME" ACDLabs 12.01 "methyl 3-(8-amino-3,4-dihydroisoquinolin-2(1H)-yl)propanoate" 4WO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "methyl 3-(8-azanyl-3,4-dihydro-1H-isoquinolin-2-yl)propanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4WO "Create component" 2015-06-12 RCSB 4WO "Initial release" 2016-06-29 RCSB #