data_4XL # _chem_comp.id 4XL _chem_comp.name "2-[3-(morpholin-4-yl)propyl]-1,2,3,4-tetrahydroisoquinolin-8-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H25 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-17 _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 275.389 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4XL _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 5BZQ _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 4XL CAM C1 C 0 1 N N N 12.089 -6.283 0.967 -1.023 0.970 -0.765 CAM 4XL 1 4XL CAH C2 C 0 1 N N N 12.616 -4.955 0.407 -2.071 1.872 -0.114 CAH 4XL 2 4XL CAQ C3 C 0 1 Y N N 11.806 -4.429 -0.632 -3.370 1.123 0.040 CAQ 4XL 3 4XL CAD C4 C 0 1 Y N N 12.352 -3.475 -1.503 -4.529 1.849 0.270 CAD 4XL 4 4XL CAB C5 C 0 1 Y N N 11.606 -2.927 -2.544 -5.742 1.206 0.421 CAB 4XL 5 4XL CAC C6 C 0 1 Y N N 10.282 -3.302 -2.725 -5.805 -0.171 0.343 CAC 4XL 6 4XL CAP C7 C 0 1 Y N N 9.729 -4.263 -1.869 -4.649 -0.902 0.111 CAP 4XL 7 4XL NAA N1 N 0 1 N N N 8.445 -4.633 -2.034 -4.710 -2.295 0.032 NAA 4XL 8 4XL CAR C8 C 0 1 Y N N 10.468 -4.832 -0.807 -3.427 -0.251 -0.044 CAR 4XL 9 4XL CAN C9 C 0 1 N N N 9.860 -5.801 0.061 -2.199 -1.083 -0.305 CAN 4XL 10 4XL NAT N2 N 0 1 N N N 10.643 -6.237 1.250 -0.985 -0.307 -0.034 NAT 4XL 11 4XL CAJ C10 C 0 1 N N N 10.144 -7.530 1.792 0.219 -1.075 -0.377 CAJ 4XL 12 4XL CAE C11 C 0 1 N N N 10.782 -7.883 3.145 1.459 -0.332 0.124 CAE 4XL 13 4XL CAI C12 C 0 1 N N N 10.305 -9.264 3.613 2.713 -1.132 -0.234 CAI 4XL 14 4XL NAS N3 N 0 1 N N N 11.205 -9.859 4.619 3.903 -0.418 0.248 NAS 4XL 15 4XL CAK C13 C 0 1 N N N 10.364 -10.655 5.539 5.103 -1.260 0.136 CAK 4XL 16 4XL CAF C14 C 0 1 N N N 11.077 -11.885 6.106 6.306 -0.501 0.702 CAF 4XL 17 4XL OAO O1 O 0 1 N N N 12.497 -11.646 6.197 6.450 0.741 0.008 OAO 4XL 18 4XL CAG C15 C 0 1 N N N 13.122 -11.490 4.894 5.300 1.586 0.096 CAG 4XL 19 4XL CAL C16 C 0 1 N N N 12.239 -10.672 3.932 4.086 0.849 -0.476 CAL 4XL 20 4XL H1 H1 H 0 1 N N N 12.280 -7.078 0.231 -1.291 0.788 -1.806 H1 4XL 21 4XL H2 H2 H 0 1 N N N 12.625 -6.511 1.900 -0.044 1.448 -0.718 H2 4XL 22 4XL H3 H3 H 0 1 N N N 13.629 -5.119 0.012 -1.717 2.187 0.868 H3 4XL 23 4XL H4 H4 H 0 1 N N N 12.656 -4.221 1.225 -2.233 2.749 -0.740 H4 4XL 24 4XL H5 H5 H 0 1 N N N 13.375 -3.158 -1.363 -4.482 2.927 0.333 H5 4XL 25 4XL H6 H6 H 0 1 N N N 12.059 -2.209 -3.212 -6.639 1.780 0.600 H6 4XL 26 4XL H7 H7 H 0 1 N N N 9.689 -2.861 -3.512 -6.751 -0.677 0.463 H7 4XL 27 4XL H8 H8 H 0 1 N N N 8.205 -5.321 -1.349 -5.561 -2.750 0.139 H8 4XL 28 4XL H9 H9 H 0 1 N N N 7.852 -3.835 -1.927 -3.903 -2.808 -0.131 H9 4XL 29 4XL H10 H10 H 0 1 N N N 8.916 -5.371 0.426 -2.216 -1.962 0.340 H10 4XL 30 4XL H11 H11 H 0 1 N N N 9.647 -6.697 -0.541 -2.196 -1.403 -1.347 H11 4XL 31 4XL H13 H13 H 0 1 N N N 9.054 -7.461 1.923 0.170 -2.057 0.093 H13 4XL 32 4XL H14 H14 H 0 1 N N N 10.377 -8.328 1.072 0.279 -1.193 -1.459 H14 4XL 33 4XL H15 H15 H 0 1 N N N 11.877 -7.894 3.038 1.508 0.651 -0.346 H15 4XL 34 4XL H16 H16 H 0 1 N N N 10.494 -7.127 3.891 1.399 -0.214 1.206 H16 4XL 35 4XL H17 H17 H 0 1 N N N 9.302 -9.161 4.053 2.664 -2.114 0.236 H17 4XL 36 4XL H18 H18 H 0 1 N N N 10.256 -9.935 2.742 2.773 -1.249 -1.316 H18 4XL 37 4XL H20 H20 H 0 1 N N N 10.059 -10.011 6.378 4.956 -2.181 0.700 H20 4XL 38 4XL H21 H21 H 0 1 N N N 9.471 -10.991 4.992 5.284 -1.499 -0.912 H21 4XL 39 4XL H22 H22 H 0 1 N N N 10.681 -12.103 7.109 6.149 -0.309 1.764 H22 4XL 40 4XL H23 H23 H 0 1 N N N 10.896 -12.746 5.445 7.209 -1.098 0.570 H23 4XL 41 4XL H24 H24 H 0 1 N N N 13.294 -12.486 4.460 5.113 1.839 1.140 H24 4XL 42 4XL H25 H25 H 0 1 N N N 14.085 -10.973 5.020 5.474 2.499 -0.474 H25 4XL 43 4XL H26 H26 H 0 1 N N N 11.734 -11.369 3.246 4.251 0.643 -1.534 H26 4XL 44 4XL H27 H27 H 0 1 N N N 12.887 -9.995 3.356 3.196 1.467 -0.359 H27 4XL 45 # 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 4XL CAC CAB DOUB Y N 1 4XL CAC CAP SING Y N 2 4XL CAB CAD SING Y N 3 4XL NAA CAP SING N N 4 4XL CAP CAR DOUB Y N 5 4XL CAD CAQ DOUB Y N 6 4XL CAR CAQ SING Y N 7 4XL CAR CAN SING N N 8 4XL CAQ CAH SING N N 9 4XL CAN NAT SING N N 10 4XL CAH CAM SING N N 11 4XL CAM NAT SING N N 12 4XL NAT CAJ SING N N 13 4XL CAJ CAE SING N N 14 4XL CAE CAI SING N N 15 4XL CAI NAS SING N N 16 4XL CAL NAS SING N N 17 4XL CAL CAG SING N N 18 4XL NAS CAK SING N N 19 4XL CAG OAO SING N N 20 4XL CAK CAF SING N N 21 4XL CAF OAO SING N N 22 4XL CAM H1 SING N N 23 4XL CAM H2 SING N N 24 4XL CAH H3 SING N N 25 4XL CAH H4 SING N N 26 4XL CAD H5 SING N N 27 4XL CAB H6 SING N N 28 4XL CAC H7 SING N N 29 4XL NAA H8 SING N N 30 4XL NAA H9 SING N N 31 4XL CAN H10 SING N N 32 4XL CAN H11 SING N N 33 4XL CAJ H13 SING N N 34 4XL CAJ H14 SING N N 35 4XL CAE H15 SING N N 36 4XL CAE H16 SING N N 37 4XL CAI H17 SING N N 38 4XL CAI H18 SING N N 39 4XL CAK H20 SING N N 40 4XL CAK H21 SING N N 41 4XL CAF H22 SING N N 42 4XL CAF H23 SING N N 43 4XL CAG H24 SING N N 44 4XL CAG H25 SING N N 45 4XL CAL H26 SING N N 46 4XL CAL H27 SING N N 47 # 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 4XL SMILES ACDLabs 12.01 "C1N(Cc2c(C1)cccc2N)CCCN3CCOCC3" 4XL InChI InChI 1.03 "InChI=1S/C16H25N3O/c17-16-4-1-3-14-5-8-19(13-15(14)16)7-2-6-18-9-11-20-12-10-18/h1,3-4H,2,5-13,17H2" 4XL InChIKey InChI 1.03 NKWZUNXHZAHVHV-UHFFFAOYSA-N 4XL SMILES_CANONICAL CACTVS 3.385 "Nc1cccc2CCN(CCCN3CCOCC3)Cc12" 4XL SMILES CACTVS 3.385 "Nc1cccc2CCN(CCCN3CCOCC3)Cc12" 4XL SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc2c(c(c1)N)CN(CC2)CCCN3CCOCC3" 4XL SMILES "OpenEye OEToolkits" 1.9.2 "c1cc2c(c(c1)N)CN(CC2)CCCN3CCOCC3" # 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 4XL "SYSTEMATIC NAME" ACDLabs 12.01 "2-[3-(morpholin-4-yl)propyl]-1,2,3,4-tetrahydroisoquinolin-8-amine" 4XL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinolin-8-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4XL "Create component" 2015-06-17 RCSB 4XL "Initial release" 2016-06-29 RCSB #