data_4XC # _chem_comp.id 4XC _chem_comp.name "3-(8-amino-3,4-dihydroisoquinolin-2(1H)-yl)-N-methylpropanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H19 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-16 _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 233.309 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4XC _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 5BZO _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 4XC CAJ C1 C 0 1 N N N 12.024 -6.302 1.184 -0.019 1.281 -0.723 CAJ 4XC 1 4XC CAH C2 C 0 1 N N N 12.566 -4.982 0.640 -1.234 2.022 -0.164 CAH 4XC 2 4XC CAO C3 C 0 1 Y N N 11.801 -4.471 -0.446 -2.397 1.073 -0.028 CAO 4XC 3 4XC CAF C4 C 0 1 Y N N 12.396 -3.529 -1.294 -3.670 1.604 0.115 CAF 4XC 4 4XC CAD C5 C 0 1 Y N N 11.686 -2.989 -2.366 -4.766 0.773 0.247 CAD 4XC 5 4XC CAE C6 C 0 1 Y N N 10.363 -3.363 -2.596 -4.596 -0.597 0.237 CAE 4XC 6 4XC CAN C7 C 0 1 Y N N 9.764 -4.294 -1.742 -3.325 -1.133 0.093 CAN 4XC 7 4XC NAB N1 N 0 1 N N N 8.484 -4.657 -1.956 -3.150 -2.519 0.082 NAB 4XC 8 4XC CAP C8 C 0 1 Y N N 10.463 -4.858 -0.654 -2.221 -0.293 -0.043 CAP 4XC 9 4XC CAK C9 C 0 1 N N N 9.833 -5.823 0.194 -0.860 -0.918 -0.209 CAK 4XC 10 4XC NAQ N2 N 0 1 N N N 10.575 -6.226 1.415 0.193 0.063 0.074 NAQ 4XC 11 4XC CAI C10 C 0 1 N N N 10.069 -7.509 1.975 1.523 -0.507 -0.178 CAI 4XC 12 4XC CAG C11 C 0 1 N N N 10.518 -7.662 3.444 2.596 0.456 0.337 CAG 4XC 13 4XC CAM C12 C 0 1 N N N 10.155 -9.020 4.050 3.961 -0.128 0.079 CAM 4XC 14 4XC OAC O1 O 0 1 N N N 9.259 -9.708 3.569 4.065 -1.208 -0.464 OAC 4XC 15 4XC NAL N3 N 0 1 N N N 10.869 -9.350 5.148 5.065 0.549 0.450 NAL 4XC 16 4XC CAA C13 C 0 1 N N N 10.585 -10.643 5.799 6.392 -0.019 0.199 CAA 4XC 17 4XC H1 H1 H 0 1 N N N 12.230 -7.101 0.457 -0.201 1.012 -1.763 H1 4XC 18 4XC H2 H2 H 0 1 N N N 12.527 -6.532 2.135 0.863 1.919 -0.659 H2 4XC 19 4XC H3 H3 H 0 1 N N N 13.599 -5.142 0.296 -0.988 2.435 0.814 H3 4XC 20 4XC H4 H4 H 0 1 N N N 12.561 -4.240 1.452 -1.507 2.832 -0.841 H4 4XC 21 4XC H5 H5 H 0 1 N N N 13.415 -3.218 -1.116 -3.806 2.676 0.124 H5 4XC 22 4XC H6 H6 H 0 1 N N N 12.164 -2.277 -3.022 -5.754 1.195 0.358 H6 4XC 23 4XC H7 H7 H 0 1 N N N 9.809 -2.940 -3.421 -5.450 -1.249 0.343 H7 4XC 24 4XC H8 H8 H 0 1 N N N 8.206 -5.324 -1.265 -3.918 -3.105 0.177 H8 4XC 25 4XC H9 H9 H 0 1 N N N 7.895 -3.851 -1.897 -2.262 -2.895 -0.019 H9 4XC 26 4XC H10 H10 H 0 1 N N N 8.867 -5.405 0.514 -0.764 -1.758 0.479 H10 4XC 27 4XC H11 H11 H 0 1 N N N 9.660 -6.729 -0.405 -0.752 -1.278 -1.232 H11 4XC 28 4XC H13 H13 H 0 1 N N N 8.970 -7.518 1.928 1.614 -1.462 0.339 H13 4XC 29 4XC H14 H14 H 0 1 N N N 10.468 -8.346 1.384 1.656 -0.660 -1.249 H14 4XC 30 4XC H15 H15 H 0 1 N N N 11.610 -7.540 3.490 2.505 1.411 -0.180 H15 4XC 31 4XC H16 H16 H 0 1 N N N 10.036 -6.873 4.040 2.463 0.608 1.408 H16 4XC 32 4XC H17 H17 H 0 1 N N N 11.570 -8.735 5.509 4.981 1.412 0.884 H17 4XC 33 4XC H18 H18 H 0 1 N N N 11.242 -10.767 6.672 6.482 -0.974 0.716 H18 4XC 34 4XC H19 H19 H 0 1 N N N 9.535 -10.667 6.125 6.525 -0.172 -0.872 H19 4XC 35 4XC H20 H20 H 0 1 N N N 10.766 -11.460 5.085 7.156 0.667 0.566 H20 4XC 36 # 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 4XC CAE CAD DOUB Y N 1 4XC CAE CAN SING Y N 2 4XC CAD CAF SING Y N 3 4XC NAB CAN SING N N 4 4XC CAN CAP DOUB Y N 5 4XC CAF CAO DOUB Y N 6 4XC CAP CAO SING Y N 7 4XC CAP CAK SING N N 8 4XC CAO CAH SING N N 9 4XC CAK NAQ SING N N 10 4XC CAH CAJ SING N N 11 4XC CAJ NAQ SING N N 12 4XC NAQ CAI SING N N 13 4XC CAI CAG SING N N 14 4XC CAG CAM SING N N 15 4XC OAC CAM DOUB N N 16 4XC CAM NAL SING N N 17 4XC NAL CAA SING N N 18 4XC CAJ H1 SING N N 19 4XC CAJ H2 SING N N 20 4XC CAH H3 SING N N 21 4XC CAH H4 SING N N 22 4XC CAF H5 SING N N 23 4XC CAD H6 SING N N 24 4XC CAE H7 SING N N 25 4XC NAB H8 SING N N 26 4XC NAB H9 SING N N 27 4XC CAK H10 SING N N 28 4XC CAK H11 SING N N 29 4XC CAI H13 SING N N 30 4XC CAI H14 SING N N 31 4XC CAG H15 SING N N 32 4XC CAG H16 SING N N 33 4XC NAL H17 SING N N 34 4XC CAA H18 SING N N 35 4XC CAA H19 SING N N 36 4XC CAA H20 SING N N 37 # 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 4XC SMILES ACDLabs 12.01 "C1N(Cc2c(C1)cccc2N)CCC(NC)=O" 4XC InChI InChI 1.03 "InChI=1S/C13H19N3O/c1-15-13(17)6-8-16-7-5-10-3-2-4-12(14)11(10)9-16/h2-4H,5-9,14H2,1H3,(H,15,17)" 4XC InChIKey InChI 1.03 RZXHZFVCPWDPAP-UHFFFAOYSA-N 4XC SMILES_CANONICAL CACTVS 3.385 "CNC(=O)CCN1CCc2cccc(N)c2C1" 4XC SMILES CACTVS 3.385 "CNC(=O)CCN1CCc2cccc(N)c2C1" 4XC SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CNC(=O)CCN1CCc2cccc(c2C1)N" 4XC SMILES "OpenEye OEToolkits" 1.9.2 "CNC(=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 4XC "SYSTEMATIC NAME" ACDLabs 12.01 "3-(8-amino-3,4-dihydroisoquinolin-2(1H)-yl)-N-methylpropanamide" 4XC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-(8-azanyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4XC "Create component" 2015-06-16 RCSB 4XC "Initial release" 2016-06-29 RCSB #