data_4XM # _chem_comp.id 4XM _chem_comp.name "2-[3-(tetrahydro-2H-pyran-4-yloxy)propyl]-1,2,3,4-tetrahydroisoquinolin-8-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H26 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-17 _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 290.401 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4XM _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 5BZR _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 4XM CAM C1 C 0 1 N N N 12.158 -6.328 0.920 -1.728 1.167 -0.714 CAM 4XM 1 4XM CAI C2 C 0 1 N N N 12.689 -4.999 0.394 -2.890 1.956 -0.110 CAI 4XM 2 4XM CAR C3 C 0 1 Y N N 11.875 -4.481 -0.633 -4.107 1.073 0.005 CAR 4XM 3 4XM CAD C4 C 0 1 Y N N 12.416 -3.534 -1.508 -5.344 1.673 0.187 CAD 4XM 4 4XM CAB C5 C 0 1 Y N N 11.667 -2.968 -2.551 -6.486 0.905 0.302 CAB 4XM 5 4XM CAC C6 C 0 1 Y N N 10.330 -3.326 -2.762 -6.399 -0.471 0.236 CAC 4XM 6 4XM CAQ C7 C 0 1 Y N N 9.804 -4.295 -1.879 -5.164 -1.076 0.053 CAQ 4XM 7 4XM NAA N1 N 0 1 N N N 8.543 -4.706 -1.997 -5.074 -2.468 -0.014 NAA 4XM 8 4XM CAS C8 C 0 1 Y N N 10.542 -4.875 -0.817 -4.013 -0.299 -0.065 CAS 4XM 9 4XM CAN C9 C 0 1 N N N 9.929 -5.842 0.032 -2.695 -0.997 -0.274 CAN 4XM 10 4XM NAU N2 N 0 1 N N N 10.714 -6.263 1.222 -1.581 -0.093 0.032 NAU 4XM 11 4XM CAL C10 C 0 1 N N N 10.252 -7.588 1.710 -0.291 -0.730 -0.261 CAL 4XM 12 4XM CAE C11 C 0 1 N N N 10.560 -7.821 3.208 0.844 0.145 0.276 CAE 4XM 13 4XM CAF C12 C 0 1 N N N 10.318 -9.291 3.582 2.188 -0.519 -0.028 CAF 4XM 14 4XM OAP O1 O 0 1 N N N 10.928 -9.607 4.849 3.247 0.298 0.474 OAP 4XM 15 4XM CAT C13 C 0 1 N N N 10.391 -10.873 5.341 4.553 -0.234 0.240 CAT 4XM 16 4XM CAJ C14 C 0 1 N N N 9.959 -10.752 6.840 5.497 0.216 1.359 CAJ 4XM 17 4XM CAG C15 C 0 1 N N N 10.832 -11.543 7.839 6.910 -0.292 1.059 CAG 4XM 18 4XM OAO O2 O 0 1 N N N 11.178 -12.831 7.315 7.331 0.199 -0.215 OAO 4XM 19 4XM CAH C16 C 0 1 N N N 12.098 -12.605 6.239 6.513 -0.229 -1.306 CAH 4XM 20 4XM CAK C17 C 0 1 N N N 11.344 -12.074 5.014 5.084 0.282 -1.101 CAK 4XM 21 4XM H1 H1 H 0 1 N N N 12.328 -7.105 0.160 -1.938 0.950 -1.761 H1 4XM 22 4XM H2 H2 H 0 1 N N N 12.702 -6.590 1.839 -0.809 1.747 -0.637 H2 4XM 23 4XM H3 H3 H 0 1 N N N 13.705 -5.152 0.001 -2.608 2.314 0.880 H3 4XM 24 4XM H4 H4 H 0 1 N N N 12.721 -4.276 1.222 -3.122 2.807 -0.750 H4 4XM 25 4XM H5 H5 H 0 1 N N N 13.443 -3.228 -1.377 -5.415 2.750 0.240 H5 4XM 26 4XM H6 H6 H 0 1 N N N 12.131 -2.243 -3.203 -7.445 1.380 0.442 H6 4XM 27 4XM H7 H7 H 0 1 N N N 9.737 -2.888 -3.551 -7.290 -1.075 0.328 H7 4XM 28 4XM H8 H8 H 0 1 N N N 8.347 -5.388 -1.293 -5.873 -3.011 0.068 H8 4XM 29 4XM H9 H9 H 0 1 N N N 7.927 -3.926 -1.886 -4.211 -2.893 -0.142 H9 4XM 30 4XM H10 H10 H 0 1 N N N 8.978 -5.420 0.389 -2.641 -1.868 0.379 H10 4XM 31 4XM H11 H11 H 0 1 N N N 9.728 -6.739 -0.572 -2.620 -1.321 -1.312 H11 4XM 32 4XM H13 H13 H 0 1 N N N 9.164 -7.657 1.561 -0.252 -1.709 0.218 H13 4XM 33 4XM H14 H14 H 0 1 N N N 10.753 -8.372 1.123 -0.179 -0.848 -1.339 H14 4XM 34 4XM H15 H15 H 0 1 N N N 11.611 -7.565 3.406 0.805 1.123 -0.202 H15 4XM 35 4XM H16 H16 H 0 1 N N N 9.906 -7.180 3.817 0.732 0.262 1.354 H16 4XM 36 4XM H17 H17 H 0 1 N N N 9.235 -9.472 3.649 2.227 -1.498 0.450 H17 4XM 37 4XM H18 H18 H 0 1 N N N 10.750 -9.937 2.803 2.299 -0.637 -1.106 H18 4XM 38 4XM H19 H19 H 0 1 N N N 9.465 -11.067 4.779 4.504 -1.323 0.220 H19 4XM 39 4XM H20 H20 H 0 1 N N N 9.997 -9.689 7.121 5.506 1.305 1.412 H20 4XM 40 4XM H21 H21 H 0 1 N N N 8.925 -11.117 6.927 5.157 -0.193 2.310 H21 4XM 41 4XM H22 H22 H 0 1 N N N 11.754 -10.976 8.037 7.595 0.061 1.829 H22 4XM 42 4XM H23 H23 H 0 1 N N N 10.274 -11.675 8.778 6.908 -1.382 1.046 H23 4XM 43 4XM H24 H24 H 0 1 N N N 12.596 -13.551 5.980 6.911 0.170 -2.238 H24 4XM 44 4XM H25 H25 H 0 1 N N N 12.852 -11.867 6.552 6.506 -1.318 -1.350 H25 4XM 45 4XM H26 H26 H 0 1 N N N 10.741 -12.893 4.594 4.448 -0.080 -1.908 H26 4XM 46 4XM H27 H27 H 0 1 N N N 12.081 -11.741 4.268 5.085 1.372 -1.097 H27 4XM 47 # 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 4XM CAC CAB DOUB Y N 1 4XM CAC CAQ SING Y N 2 4XM CAB CAD SING Y N 3 4XM NAA CAQ SING N N 4 4XM CAQ CAS DOUB Y N 5 4XM CAD CAR DOUB Y N 6 4XM CAS CAR SING Y N 7 4XM CAS CAN SING N N 8 4XM CAR CAI SING N N 9 4XM CAN NAU SING N N 10 4XM CAI CAM SING N N 11 4XM CAM NAU SING N N 12 4XM NAU CAL SING N N 13 4XM CAL CAE SING N N 14 4XM CAE CAF SING N N 15 4XM CAF OAP SING N N 16 4XM OAP CAT SING N N 17 4XM CAK CAT SING N N 18 4XM CAK CAH SING N N 19 4XM CAT CAJ SING N N 20 4XM CAH OAO SING N N 21 4XM CAJ CAG SING N N 22 4XM OAO CAG SING N N 23 4XM CAM H1 SING N N 24 4XM CAM H2 SING N N 25 4XM CAI H3 SING N N 26 4XM CAI H4 SING N N 27 4XM CAD H5 SING N N 28 4XM CAB H6 SING N N 29 4XM CAC H7 SING N N 30 4XM NAA H8 SING N N 31 4XM NAA H9 SING N N 32 4XM CAN H10 SING N N 33 4XM CAN H11 SING N N 34 4XM CAL H13 SING N N 35 4XM CAL H14 SING N N 36 4XM CAE H15 SING N N 37 4XM CAE H16 SING N N 38 4XM CAF H17 SING N N 39 4XM CAF H18 SING N N 40 4XM CAT H19 SING N N 41 4XM CAJ H20 SING N N 42 4XM CAJ H21 SING N N 43 4XM CAG H22 SING N N 44 4XM CAG H23 SING N N 45 4XM CAH H24 SING N N 46 4XM CAH H25 SING N N 47 4XM CAK H26 SING N N 48 4XM CAK H27 SING N N 49 # 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 4XM SMILES ACDLabs 12.01 "C1N(Cc2c(C1)cccc2N)CCCOC3CCOCC3" 4XM InChI InChI 1.03 "InChI=1S/C17H26N2O2/c18-17-4-1-3-14-5-9-19(13-16(14)17)8-2-10-21-15-6-11-20-12-7-15/h1,3-4,15H,2,5-13,18H2" 4XM InChIKey InChI 1.03 XCARWFGYJXOJRR-UHFFFAOYSA-N 4XM SMILES_CANONICAL CACTVS 3.385 "Nc1cccc2CCN(CCCOC3CCOCC3)Cc12" 4XM SMILES CACTVS 3.385 "Nc1cccc2CCN(CCCOC3CCOCC3)Cc12" 4XM SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc2c(c(c1)N)CN(CC2)CCCOC3CCOCC3" 4XM SMILES "OpenEye OEToolkits" 1.9.2 "c1cc2c(c(c1)N)CN(CC2)CCCOC3CCOCC3" # 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 4XM "SYSTEMATIC NAME" ACDLabs 12.01 "2-[3-(tetrahydro-2H-pyran-4-yloxy)propyl]-1,2,3,4-tetrahydroisoquinolin-8-amine" 4XM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[3-(oxan-4-yloxy)propyl]-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 4XM "Create component" 2015-06-17 RCSB 4XM "Initial release" 2016-06-29 RCSB #