data_1VZ # _chem_comp.id 1VZ _chem_comp.name "4-(pyrrolidin-1-yl)-1-{4-[2-(pyrrolidin-1-yl)ethyl]phenyl}piperidine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H33 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-24 _chem_comp.pdbx_modified_date 2013-07-05 _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 327.507 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1VZ _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 4L59 _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 1VZ CAN CAN C 0 1 N N N 26.087 150.709 16.668 -6.311 -0.727 -1.138 CAN 1VZ 1 1VZ CAG CAG C 0 1 N N N 26.881 151.218 17.847 -7.665 -0.065 -1.452 CAG 1VZ 2 1VZ CAH CAH C 0 1 N N N 27.721 152.360 17.275 -7.737 1.168 -0.523 CAH 1VZ 3 1VZ CAO CAO C 0 1 N N N 27.768 152.108 15.787 -6.248 1.438 -0.190 CAO 1VZ 4 1VZ NAX NAX N 0 1 N N N 27.180 150.762 15.665 -5.674 0.073 -0.070 NAX 1VZ 5 1VZ CAU CAU C 0 1 N N N 26.923 150.250 14.270 -4.214 0.100 -0.231 CAU 1VZ 6 1VZ CAK CAK C 0 1 N N N 25.500 149.763 13.929 -3.594 0.969 0.867 CAK 1VZ 7 1VZ CAR CAR C 0 1 N N N 25.656 148.756 12.897 -2.070 0.944 0.730 CAR 1VZ 8 1VZ CAJ CAJ C 0 1 N N N 27.210 151.171 13.184 -3.661 -1.323 -0.121 CAJ 1VZ 9 1VZ CAQ CAQ C 0 1 N N N 27.438 150.330 11.924 -2.135 -1.281 -0.229 CAQ 1VZ 10 1VZ NAW NAW N 0 1 N N N 26.367 149.290 11.675 -1.589 -0.439 0.845 NAW 1VZ 11 1VZ CAT CAT C 0 1 Y N N 26.261 148.657 10.454 -0.193 -0.485 0.856 CAT 1VZ 12 1VZ CAD CAD C 0 1 Y N N 25.283 147.703 10.161 0.519 0.246 1.799 CAD 1VZ 13 1VZ CAB CAB C 0 1 Y N N 25.232 147.047 8.927 1.899 0.198 1.808 CAB 1VZ 14 1VZ CAC CAC C 0 1 Y N N 27.185 148.906 9.439 0.485 -1.265 -0.071 CAC 1VZ 15 1VZ CAA CAA C 0 1 Y N N 27.127 148.272 8.200 1.866 -1.307 -0.057 CAA 1VZ 16 1VZ CAS CAS C 0 1 Y N N 26.159 147.316 7.922 2.572 -0.574 0.879 CAS 1VZ 17 1VZ CAI CAI C 0 1 N N N 26.079 146.661 6.682 4.078 -0.623 0.892 CAI 1VZ 18 1VZ CAP CAP C 0 1 N N N 27.417 145.924 6.346 4.632 0.479 -0.014 CAP 1VZ 19 1VZ NAV NAV N 0 1 N N N 27.690 144.731 7.156 6.100 0.431 -0.001 NAV 1VZ 20 1VZ CAL CAL C 0 1 N N N 28.020 144.988 8.586 6.674 1.620 -0.668 CAL 1VZ 21 1VZ CAE CAE C 0 1 N N N 29.062 143.956 9.064 7.965 1.163 -1.372 CAE 1VZ 22 1VZ CAF CAF C 0 1 N N N 29.332 143.174 7.785 8.065 -0.354 -1.089 CAF 1VZ 23 1VZ CAM CAM C 0 1 N N N 28.914 144.113 6.658 6.601 -0.742 -0.762 CAM 1VZ 24 1VZ H1 H1 H 0 1 N N N 25.248 151.372 16.410 -6.468 -1.749 -0.792 H1 1VZ 25 1VZ H2 H2 H 0 1 N N N 25.711 149.687 16.825 -5.683 -0.729 -2.029 H2 1VZ 26 1VZ H3 H3 H 0 1 N N N 26.211 151.586 18.638 -7.702 0.245 -2.496 H3 1VZ 27 1VZ H4 H4 H 0 1 N N N 27.527 150.425 18.253 -8.482 -0.753 -1.234 H4 1VZ 28 1VZ H5 H5 H 0 1 N N N 28.735 152.344 17.701 -8.176 2.019 -1.044 H5 1VZ 29 1VZ H6 H6 H 0 1 N N N 27.249 153.330 17.487 -8.302 0.938 0.381 H6 1VZ 30 1VZ H7 H7 H 0 1 N N N 28.803 152.123 15.415 -5.767 1.988 -0.998 H7 1VZ 31 1VZ H8 H8 H 0 1 N N N 27.171 152.852 15.240 -6.157 1.981 0.751 H8 1VZ 32 1VZ H10 H10 H 0 1 N N N 27.581 149.379 14.134 -3.964 0.514 -1.208 H10 1VZ 33 1VZ H11 H11 H 0 1 N N N 24.889 150.599 13.557 -3.952 1.993 0.766 H11 1VZ 34 1VZ H12 H12 H 0 1 N N N 25.022 149.327 14.819 -3.879 0.578 1.844 H12 1VZ 35 1VZ H13 H13 H 0 1 N N N 24.659 148.399 12.598 -1.786 1.348 -0.242 H13 1VZ 36 1VZ H14 H14 H 0 1 N N N 26.238 147.918 13.307 -1.625 1.549 1.519 H14 1VZ 37 1VZ H15 H15 H 0 1 N N N 28.112 151.756 13.415 -3.946 -1.751 0.840 H15 1VZ 38 1VZ H16 H16 H 0 1 N N N 26.360 151.852 13.033 -4.067 -1.935 -0.927 H16 1VZ 39 1VZ H17 H17 H 0 1 N N N 28.405 149.814 12.023 -1.737 -2.292 -0.137 H17 1VZ 40 1VZ H18 H18 H 0 1 N N N 27.471 151.007 11.058 -1.850 -0.866 -1.196 H18 1VZ 41 1VZ H19 H19 H 0 1 N N N 24.543 147.465 10.911 -0.006 0.850 2.524 H19 1VZ 42 1VZ H20 H20 H 0 1 N N N 24.457 146.316 8.749 2.454 0.766 2.540 H20 1VZ 43 1VZ H21 H21 H 0 1 N N N 27.976 149.618 9.621 -0.066 -1.837 -0.803 H21 1VZ 44 1VZ H22 H22 H 0 1 N N N 27.850 148.529 7.440 2.394 -1.914 -0.778 H22 1VZ 45 1VZ H23 H23 H 0 1 N N N 25.871 147.403 5.897 4.438 -0.473 1.909 H23 1VZ 46 1VZ H24 H24 H 0 1 N N N 25.262 145.925 6.717 4.413 -1.595 0.528 H24 1VZ 47 1VZ H25 H25 H 0 1 N N N 27.382 145.618 5.290 4.272 0.328 -1.031 H25 1VZ 48 1VZ H26 H26 H 0 1 N N N 28.244 146.634 6.495 4.297 1.450 0.350 H26 1VZ 49 1VZ H28 H28 H 0 1 N N N 28.433 146.002 8.691 5.970 2.011 -1.402 H28 1VZ 50 1VZ H29 H29 H 0 1 N N N 27.108 144.898 9.195 6.906 2.385 0.073 H29 1VZ 51 1VZ H30 H30 H 0 1 N N N 28.651 143.307 9.852 7.896 1.344 -2.445 H30 1VZ 52 1VZ H31 H31 H 0 1 N N N 29.974 144.448 9.433 8.828 1.684 -0.957 H31 1VZ 53 1VZ H32 H32 H 0 1 N N N 28.734 142.251 7.762 8.418 -0.888 -1.971 H32 1VZ 54 1VZ H33 H33 H 0 1 N N N 30.400 142.922 7.703 8.717 -0.545 -0.237 H33 1VZ 55 1VZ H34 H34 H 0 1 N N N 28.721 143.552 5.732 6.569 -1.641 -0.148 H34 1VZ 56 1VZ H35 H35 H 0 1 N N N 29.689 144.872 6.472 6.026 -0.880 -1.678 H35 1VZ 57 # 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 1VZ CAP CAI SING N N 1 1VZ CAP NAV SING N N 2 1VZ CAM NAV SING N N 3 1VZ CAM CAF SING N N 4 1VZ CAI CAS SING N N 5 1VZ NAV CAL SING N N 6 1VZ CAF CAE SING N N 7 1VZ CAS CAA DOUB Y N 8 1VZ CAS CAB SING Y N 9 1VZ CAA CAC SING Y N 10 1VZ CAL CAE SING N N 11 1VZ CAB CAD DOUB Y N 12 1VZ CAC CAT DOUB Y N 13 1VZ CAD CAT SING Y N 14 1VZ CAT NAW SING N N 15 1VZ NAW CAQ SING N N 16 1VZ NAW CAR SING N N 17 1VZ CAQ CAJ SING N N 18 1VZ CAR CAK SING N N 19 1VZ CAJ CAU SING N N 20 1VZ CAK CAU SING N N 21 1VZ CAU NAX SING N N 22 1VZ NAX CAO SING N N 23 1VZ NAX CAN SING N N 24 1VZ CAO CAH SING N N 25 1VZ CAN CAG SING N N 26 1VZ CAH CAG SING N N 27 1VZ CAN H1 SING N N 28 1VZ CAN H2 SING N N 29 1VZ CAG H3 SING N N 30 1VZ CAG H4 SING N N 31 1VZ CAH H5 SING N N 32 1VZ CAH H6 SING N N 33 1VZ CAO H7 SING N N 34 1VZ CAO H8 SING N N 35 1VZ CAU H10 SING N N 36 1VZ CAK H11 SING N N 37 1VZ CAK H12 SING N N 38 1VZ CAR H13 SING N N 39 1VZ CAR H14 SING N N 40 1VZ CAJ H15 SING N N 41 1VZ CAJ H16 SING N N 42 1VZ CAQ H17 SING N N 43 1VZ CAQ H18 SING N N 44 1VZ CAD H19 SING N N 45 1VZ CAB H20 SING N N 46 1VZ CAC H21 SING N N 47 1VZ CAA H22 SING N N 48 1VZ CAI H23 SING N N 49 1VZ CAI H24 SING N N 50 1VZ CAP H25 SING N N 51 1VZ CAP H26 SING N N 52 1VZ CAL H28 SING N N 53 1VZ CAL H29 SING N N 54 1VZ CAE H30 SING N N 55 1VZ CAE H31 SING N N 56 1VZ CAF H32 SING N N 57 1VZ CAF H33 SING N N 58 1VZ CAM H34 SING N N 59 1VZ CAM H35 SING N N 60 # 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 1VZ SMILES ACDLabs 12.01 "N4(c1ccc(cc1)CCN2CCCC2)CCC(N3CCCC3)CC4" 1VZ InChI InChI 1.03 "InChI=1S/C21H33N3/c1-2-13-22(12-1)16-9-19-5-7-20(8-6-19)24-17-10-21(11-18-24)23-14-3-4-15-23/h5-8,21H,1-4,9-18H2" 1VZ InChIKey InChI 1.03 JPTZZWFKOIEDMU-UHFFFAOYSA-N 1VZ SMILES_CANONICAL CACTVS 3.385 "C1CCN(C1)CCc2ccc(cc2)N3CCC(CC3)N4CCCC4" 1VZ SMILES CACTVS 3.385 "C1CCN(C1)CCc2ccc(cc2)N3CCC(CC3)N4CCCC4" 1VZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CCN2CCCC2)N3CCC(CC3)N4CCCC4" 1VZ SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CCN2CCCC2)N3CCC(CC3)N4CCCC4" # 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 1VZ "SYSTEMATIC NAME" ACDLabs 12.01 "4-(pyrrolidin-1-yl)-1-{4-[2-(pyrrolidin-1-yl)ethyl]phenyl}piperidine" 1VZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-pyrrolidin-1-yl-1-[4-(2-pyrrolidin-1-ylethyl)phenyl]piperidine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1VZ "Create component" 2013-06-24 RCSB 1VZ "Initial release" 2013-07-10 RCSB #