data_VU3 # _chem_comp.id VU3 _chem_comp.name "2-(2-(4-PHENYLPIPERIDIN-1-YL)ETHYL)-1H-INDOLE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H24 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-08-06 _chem_comp.pdbx_modified_date 2011-08-19 _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 304.429 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VU3 _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 2XNU _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 VU3 CAW CAW C 0 1 N N N 12.577 56.709 54.911 -1.499 0.307 -0.747 CAW VU3 1 VU3 CAO CAO C 0 1 Y N N 12.123 57.140 56.293 -2.980 0.163 -0.509 CAO VU3 2 VU3 NAQ NAQ N 0 1 Y N N 11.710 58.391 56.623 -3.840 1.198 -0.259 NAQ VU3 3 VU3 CAX CAX C 0 1 Y N N 11.442 58.489 57.940 -5.118 0.715 -0.090 CAX VU3 4 VU3 CAN CAN C 0 1 Y N N 10.983 59.512 58.771 -6.342 1.318 0.179 CAN VU3 5 VU3 CAJ CAJ C 0 1 Y N N 10.801 59.259 60.134 -7.476 0.544 0.295 CAJ VU3 6 VU3 CAF CAF C 0 1 Y N N 11.093 57.996 60.658 -7.410 -0.835 0.147 CAF VU3 7 VU3 CAI CAI C 0 1 Y N N 11.553 56.980 59.817 -6.218 -1.448 -0.117 CAI VU3 8 VU3 CAM CAM C 0 1 Y N N 11.726 57.240 58.455 -5.056 -0.683 -0.239 CAM VU3 9 VU3 CAP CAP C 0 1 N N N 14.099 56.870 54.780 -0.748 0.090 0.568 CAP VU3 10 VU3 CAV CAV C 0 1 Y N N 16.772 60.732 59.467 5.915 -1.112 0.445 CAV VU3 11 VU3 CAD CAD C 0 1 Y N N 16.811 61.611 60.551 7.234 -0.824 0.150 CAD VU3 12 VU3 CAC CAC C 0 1 Y N N 15.796 62.548 60.739 7.557 0.357 -0.491 CAC VU3 13 VU3 CAR CAR C 0 1 Y N N 14.757 62.637 59.814 6.561 1.250 -0.838 CAR VU3 14 VU3 CAE CAE C 0 1 Y N N 14.733 61.779 58.713 5.241 0.963 -0.543 CAE VU3 15 VU3 CAU CAU C 0 1 Y N N 15.727 60.806 58.544 4.918 -0.219 0.099 CAU VU3 16 VU3 CAS CAS C 0 1 N N N 15.737 59.928 57.344 3.480 -0.532 0.420 CAS VU3 17 VU3 CAT CAT C 0 1 N N N 14.503 60.144 56.467 2.665 -0.581 -0.875 CAT VU3 18 VU3 CAK CAK C 0 1 N N N 16.019 58.450 57.641 2.909 0.558 1.332 CAK VU3 19 VU3 CAG CAG C 0 1 N N N 15.897 57.582 56.381 1.432 0.266 1.606 CAG VU3 20 VU3 CAL CAL C 0 1 N N N 14.536 59.229 55.249 1.195 -0.840 -0.538 CAL VU3 21 VU3 C17 C17 C 0 1 Y N N 12.181 56.349 57.437 -3.653 -0.999 -0.516 C17 VU3 22 VU3 N1 N1 N 0 1 N N N 14.583 57.857 55.767 0.696 0.230 0.336 N1 VU3 23 VU3 HAW1 HAW1 H 0 0 N N N 12.309 55.654 54.754 -1.175 -0.435 -1.477 HAW1 VU3 24 VU3 HAW2 HAW2 H 0 0 N N N 12.082 57.339 54.157 -1.288 1.306 -1.127 HAW2 VU3 25 VU3 HAP1 HAP1 H 0 0 N N N 14.586 55.901 54.964 -1.072 0.832 1.298 HAP1 VU3 26 VU3 HAP2 HAP2 H 0 0 N N N 14.342 57.220 53.766 -0.960 -0.909 0.947 HAP2 VU3 27 VU3 HAQ HAQ H 0 1 N N N 11.617 59.144 55.971 -3.587 2.133 -0.210 HAQ VU3 28 VU3 H17 H17 H 0 1 N N N 12.492 55.319 57.531 -3.238 -1.980 -0.690 H17 VU3 29 VU3 HAN HAN H 0 1 N N N 10.770 60.490 58.365 -6.404 2.390 0.296 HAN VU3 30 VU3 HAJ HAJ H 0 1 N N N 10.434 60.040 60.783 -8.425 1.014 0.504 HAJ VU3 31 VU3 HAF HAF H 0 1 N N N 10.963 57.806 61.713 -8.308 -1.428 0.240 HAF VU3 32 VU3 HAI HAI H 0 1 N N N 11.773 56.001 60.216 -6.174 -2.522 -0.231 HAI VU3 33 VU3 HAV HAV H 0 1 N N N 17.551 59.994 59.342 5.662 -2.037 0.943 HAV VU3 34 VU3 HAD HAD H 0 1 N N N 17.634 61.565 61.249 8.012 -1.522 0.421 HAD VU3 35 VU3 HAC HAC H 0 1 N N N 15.815 63.202 61.598 8.588 0.582 -0.721 HAC VU3 36 VU3 HAR HAR H 0 1 N N N 13.973 63.367 59.949 6.813 2.173 -1.339 HAR VU3 37 VU3 HAE HAE H 0 1 N N N 13.941 61.866 57.984 4.463 1.661 -0.813 HAE VU3 38 VU3 HAS HAS H 0 1 N N N 16.608 60.249 56.753 3.421 -1.497 0.924 HAS VU3 39 VU3 HAT1 HAT1 H 0 0 N N N 13.601 59.923 57.057 2.756 0.371 -1.398 HAT1 VU3 40 VU3 HAT2 HAT2 H 0 0 N N N 14.493 61.189 56.123 3.039 -1.383 -1.511 HAT2 VU3 41 VU3 HAK1 HAK1 H 0 0 N N N 17.042 58.358 58.035 3.459 0.568 2.274 HAK1 VU3 42 VU3 HAK2 HAK2 H 0 0 N N N 15.276 58.099 58.373 3.005 1.527 0.844 HAK2 VU3 43 VU3 HAL1 HAL1 H 0 0 N N N 13.639 59.378 54.630 0.609 -0.860 -1.457 HAL1 VU3 44 VU3 HAL2 HAL2 H 0 0 N N N 15.406 59.445 54.612 1.102 -1.798 -0.027 HAL2 VU3 45 VU3 HAG1 HAG1 H 0 0 N N N 16.702 57.830 55.674 1.339 -0.698 2.106 HAG1 VU3 46 VU3 HAG2 HAG2 H 0 0 N N N 15.983 56.516 56.640 1.020 1.048 2.243 HAG2 VU3 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 VU3 CAW CAO SING N N 1 VU3 CAW CAP SING N N 2 VU3 CAO NAQ SING Y N 3 VU3 CAO C17 DOUB Y N 4 VU3 NAQ CAX SING Y N 5 VU3 CAX CAN SING Y N 6 VU3 CAX CAM DOUB Y N 7 VU3 CAN CAJ DOUB Y N 8 VU3 CAJ CAF SING Y N 9 VU3 CAF CAI DOUB Y N 10 VU3 CAI CAM SING Y N 11 VU3 CAM C17 SING Y N 12 VU3 CAP N1 SING N N 13 VU3 CAV CAD SING Y N 14 VU3 CAV CAU DOUB Y N 15 VU3 CAD CAC DOUB Y N 16 VU3 CAC CAR SING Y N 17 VU3 CAR CAE DOUB Y N 18 VU3 CAE CAU SING Y N 19 VU3 CAU CAS SING N N 20 VU3 CAS CAT SING N N 21 VU3 CAS CAK SING N N 22 VU3 CAT CAL SING N N 23 VU3 CAK CAG SING N N 24 VU3 CAG N1 SING N N 25 VU3 CAL N1 SING N N 26 VU3 CAW HAW1 SING N N 27 VU3 CAW HAW2 SING N N 28 VU3 CAP HAP1 SING N N 29 VU3 CAP HAP2 SING N N 30 VU3 NAQ HAQ SING N N 31 VU3 C17 H17 SING N N 32 VU3 CAN HAN SING N N 33 VU3 CAJ HAJ SING N N 34 VU3 CAF HAF SING N N 35 VU3 CAI HAI SING N N 36 VU3 CAV HAV SING N N 37 VU3 CAD HAD SING N N 38 VU3 CAC HAC SING N N 39 VU3 CAR HAR SING N N 40 VU3 CAE HAE SING N N 41 VU3 CAS HAS SING N N 42 VU3 CAT HAT1 SING N N 43 VU3 CAT HAT2 SING N N 44 VU3 CAK HAK1 SING N N 45 VU3 CAK HAK2 SING N N 46 VU3 CAL HAL1 SING N N 47 VU3 CAL HAL2 SING N N 48 VU3 CAG HAG1 SING N N 49 VU3 CAG HAG2 SING N N 50 # 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 VU3 SMILES ACDLabs 10.04 "c2(cc1ccccc1n2)CCN4CCC(c3ccccc3)CC4" VU3 SMILES_CANONICAL CACTVS 3.352 "C1CN(CCC1c2ccccc2)CCc3[nH]c4ccccc4c3" VU3 SMILES CACTVS 3.352 "C1CN(CCC1c2ccccc2)CCc3[nH]c4ccccc4c3" VU3 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1ccc(cc1)C2CCN(CC2)CCc3cc4ccccc4[nH]3" VU3 SMILES "OpenEye OEToolkits" 1.6.1 "c1ccc(cc1)C2CCN(CC2)CCc3cc4ccccc4[nH]3" VU3 InChI InChI 1.03 "InChI=1S/C21H24N2/c1-2-6-17(7-3-1)18-10-13-23(14-11-18)15-12-20-16-19-8-4-5-9-21(19)22-20/h1-9,16,18,22H,10-15H2" VU3 InChIKey InChI 1.03 PXWYOBGHDFLUNG-UHFFFAOYSA-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 VU3 "SYSTEMATIC NAME" ACDLabs 10.04 "2-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-indole" VU3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "2-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-indole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site VU3 "Create component" 2010-08-06 EBI VU3 "Modify aromatic_flag" 2011-06-04 RCSB VU3 "Modify descriptor" 2011-06-04 RCSB #