data_1KV # _chem_comp.id 1KV _chem_comp.name "2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S,2S,5S)-2,5-dimethoxycyclohexyl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H33 N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-12 _chem_comp.pdbx_modified_date 2013-08-23 _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 419.515 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1KV _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 4JHZ _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 1KV CAB CAB C 0 1 N N N 84.234 -33.942 161.406 5.087 -0.796 3.852 CAB 1KV 1 1KV OAS OAS O 0 1 N N N 84.982 -33.867 162.573 4.430 -1.047 2.608 OAS 1KV 2 1KV CBB CBB C 0 1 N N S 84.475 -33.052 163.531 5.153 -0.587 1.465 CBB 1KV 3 1KV CAH CAH C 0 1 N N N 84.208 -33.944 164.728 6.076 -1.699 0.964 CAH 1KV 4 1KV CAG CAG C 0 1 N N N 84.015 -33.273 166.090 6.851 -1.206 -0.260 CAG 1KV 5 1KV CAZ CAZ C 0 1 N N S 85.035 -32.170 166.308 5.866 -0.823 -1.367 CAZ 1KV 6 1KV OAR OAR O 0 1 N N N 84.534 -31.320 167.271 6.589 -0.363 -2.510 OAR 1KV 7 1KV CAA CAA C 0 1 N N N 85.418 -30.339 167.761 6.929 -1.395 -3.437 CAA 1KV 8 1KV CAO CAO C 0 1 N N N 85.179 -31.285 165.081 4.943 0.289 -0.865 CAO 1KV 9 1KV CBA CBA C 0 1 N N S 85.576 -32.075 163.866 4.168 -0.204 0.359 CBA 1KV 10 1KV NAQ NAQ N 0 1 N N N 85.901 -31.307 162.756 3.284 0.862 0.839 NAQ 1KV 11 1KV C C C 0 1 N N N 86.521 -30.120 162.692 2.063 1.022 0.291 C 1KV 12 1KV O O O 0 1 N N N 86.874 -29.567 163.783 1.696 0.284 -0.599 O 1KV 13 1KV CA CA C 0 1 N N N 86.785 -29.464 161.442 1.154 2.118 0.785 CA 1KV 14 1KV N N N 0 1 N N N 86.309 -30.340 160.342 -0.108 2.082 0.034 N 1KV 15 1KV CAK CAK C 0 1 N N N 87.353 -30.881 159.480 -0.922 3.272 0.317 CAK 1KV 16 1KV CAM CAM C 0 1 N N N 86.827 -31.934 158.630 -2.188 3.237 -0.542 CAM 1KV 17 1KV CAJ CAJ C 0 1 N N N 85.197 -29.773 159.557 -0.859 0.853 0.323 CAJ 1KV 18 1KV CAL CAL C 0 1 N N N 84.577 -30.808 158.729 -2.125 0.817 -0.536 CAL 1KV 19 1KV NBD NBD N 0 1 N N N 85.617 -31.463 157.797 -2.939 2.007 -0.253 NBD 1KV 20 1KV CAP CAP C 0 1 N N N 85.075 -32.538 156.789 -4.201 1.972 -1.004 CAP 1KV 21 1KV CAW CAW C 0 1 Y N N 84.773 -33.940 157.255 -5.051 0.832 -0.505 CAW 1KV 22 1KV CAF CAF C 0 1 Y N N 85.557 -35.057 156.907 -4.935 -0.419 -1.081 CAF 1KV 23 1KV CAY CAY C 0 1 Y N N 85.216 -36.310 157.357 -5.716 -1.468 -0.624 CAY 1KV 24 1KV OAU OAU O 0 1 N N N 85.814 -37.504 157.158 -5.794 -2.774 -1.012 OAU 1KV 25 1KV CAI CAI C 0 1 N N N 85.215 -38.446 158.031 -6.454 -3.458 0.070 CAI 1KV 26 1KV OAT OAT O 0 1 N N N 84.016 -37.809 158.447 -7.260 -2.434 0.681 OAT 1KV 27 1KV CAX CAX C 0 1 Y N N 84.128 -36.535 158.150 -6.617 -1.258 0.417 CAX 1KV 28 1KV CAE CAE C 0 1 Y N N 83.340 -35.484 158.494 -6.729 -0.002 0.989 CAE 1KV 29 1KV CAD CAD C 0 1 Y N N 83.684 -34.210 158.032 -5.942 1.039 0.532 CAD 1KV 30 1KV H1 H1 H 0 1 N N N 84.727 -34.624 160.697 5.234 0.277 3.975 H1 1KV 31 1KV H2 H2 H 0 1 N N N 83.228 -34.320 161.639 4.474 -1.175 4.670 H2 1KV 32 1KV H3 H3 H 0 1 N N N 84.155 -32.941 160.957 6.054 -1.298 3.860 H3 1KV 33 1KV H4 H4 H 0 1 N N N 83.560 -32.525 163.221 5.749 0.284 1.739 H4 1KV 34 1KV H5 H5 H 0 1 N N N 83.294 -34.517 164.512 6.778 -1.972 1.752 H5 1KV 35 1KV H6 H6 H 0 1 N N N 85.060 -34.633 164.820 5.480 -2.570 0.690 H6 1KV 36 1KV H7 H7 H 0 1 N N N 83.004 -32.842 166.137 7.446 -0.336 0.014 H7 1KV 37 1KV H8 H8 H 0 1 N N N 84.129 -34.028 166.881 7.508 -1.999 -0.617 H8 1KV 38 1KV H9 H9 H 0 1 N N N 86.009 -32.598 166.588 5.270 -1.694 -1.640 H9 1KV 39 1KV H10 H10 H 0 1 N N N 84.905 -29.728 168.518 7.476 -0.965 -4.276 H10 1KV 40 1KV H11 H11 H 0 1 N N N 86.293 -30.828 168.215 7.552 -2.139 -2.941 H11 1KV 41 1KV H12 H12 H 0 1 N N N 85.747 -29.695 166.932 6.018 -1.869 -3.803 H12 1KV 42 1KV H13 H13 H 0 1 N N N 85.949 -30.525 165.279 5.539 1.160 -0.591 H13 1KV 43 1KV H14 H14 H 0 1 N N N 84.217 -30.789 164.885 4.241 0.562 -1.653 H14 1KV 44 1KV H15 H15 H 0 1 N N N 86.457 -32.671 164.145 3.572 -1.074 0.085 H15 1KV 45 1KV H16 H16 H 0 1 N N N 85.633 -31.696 161.875 3.578 1.451 1.551 H16 1KV 46 1KV H17 H17 H 0 1 N N N 87.866 -29.289 161.336 0.950 1.970 1.846 H17 1KV 47 1KV H18 H18 H 0 1 N N N 86.252 -28.502 161.408 1.637 3.084 0.639 H18 1KV 48 1KV H20 H20 H 0 1 N N N 88.160 -31.292 160.105 -1.199 3.281 1.372 H20 1KV 49 1KV H21 H21 H 0 1 N N N 87.753 -30.074 158.848 -0.349 4.169 0.084 H21 1KV 50 1KV H22 H22 H 0 1 N N N 86.514 -32.777 159.264 -2.808 4.104 -0.313 H22 1KV 51 1KV H23 H23 H 0 1 N N N 87.621 -32.265 157.945 -1.913 3.256 -1.597 H23 1KV 52 1KV H24 H24 H 0 1 N N N 85.582 -28.973 158.908 -0.239 -0.014 0.094 H24 1KV 53 1KV H25 H25 H 0 1 N N N 84.444 -29.358 160.243 -1.134 0.834 1.378 H25 1KV 54 1KV H26 H26 H 0 1 N N N 83.782 -30.353 158.119 -1.848 0.808 -1.591 H26 1KV 55 1KV H27 H27 H 0 1 N N N 84.142 -31.579 159.382 -2.698 -0.080 -0.303 H27 1KV 56 1KV H29 H29 H 0 1 N N N 85.825 -32.626 155.989 -4.734 2.912 -0.863 H29 1KV 57 1KV H30 H30 H 0 1 N N N 84.140 -32.136 156.372 -3.989 1.830 -2.064 H30 1KV 58 1KV H31 H31 H 0 1 N N N 86.430 -34.928 156.284 -4.235 -0.578 -1.888 H31 1KV 59 1KV H32 H32 H 0 1 N N N 84.996 -39.386 157.503 -7.082 -4.263 -0.312 H32 1KV 60 1KV H33 H33 H 0 1 N N N 85.868 -38.653 158.892 -5.723 -3.846 0.780 H33 1KV 61 1KV H34 H34 H 0 1 N N N 82.466 -35.629 159.112 -7.427 0.164 1.796 H34 1KV 62 1KV H35 H35 H 0 1 N N N 83.045 -33.384 158.309 -6.027 2.017 0.983 H35 1KV 63 # 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 1KV CAP CAW SING N N 1 1KV CAP NBD SING N N 2 1KV CAF CAW DOUB Y N 3 1KV CAF CAY SING Y N 4 1KV CAW CAD SING Y N 5 1KV OAU CAY SING N N 6 1KV OAU CAI SING N N 7 1KV CAY CAX DOUB Y N 8 1KV NBD CAM SING N N 9 1KV NBD CAL SING N N 10 1KV CAD CAE DOUB Y N 11 1KV CAI OAT SING N N 12 1KV CAX CAE SING Y N 13 1KV CAX OAT SING N N 14 1KV CAM CAK SING N N 15 1KV CAL CAJ SING N N 16 1KV CAK N SING N N 17 1KV CAJ N SING N N 18 1KV N CA SING N N 19 1KV CA C SING N N 20 1KV CAB OAS SING N N 21 1KV C NAQ SING N N 22 1KV C O DOUB N N 23 1KV OAS CBB SING N N 24 1KV NAQ CBA SING N N 25 1KV CBB CBA SING N N 26 1KV CBB CAH SING N N 27 1KV CBA CAO SING N N 28 1KV CAH CAG SING N N 29 1KV CAO CAZ SING N N 30 1KV CAG CAZ SING N N 31 1KV CAZ OAR SING N N 32 1KV OAR CAA SING N N 33 1KV CAB H1 SING N N 34 1KV CAB H2 SING N N 35 1KV CAB H3 SING N N 36 1KV CBB H4 SING N N 37 1KV CAH H5 SING N N 38 1KV CAH H6 SING N N 39 1KV CAG H7 SING N N 40 1KV CAG H8 SING N N 41 1KV CAZ H9 SING N N 42 1KV CAA H10 SING N N 43 1KV CAA H11 SING N N 44 1KV CAA H12 SING N N 45 1KV CAO H13 SING N N 46 1KV CAO H14 SING N N 47 1KV CBA H15 SING N N 48 1KV NAQ H16 SING N N 49 1KV CA H17 SING N N 50 1KV CA H18 SING N N 51 1KV CAK H20 SING N N 52 1KV CAK H21 SING N N 53 1KV CAM H22 SING N N 54 1KV CAM H23 SING N N 55 1KV CAJ H24 SING N N 56 1KV CAJ H25 SING N N 57 1KV CAL H26 SING N N 58 1KV CAL H27 SING N N 59 1KV CAP H29 SING N N 60 1KV CAP H30 SING N N 61 1KV CAF H31 SING N N 62 1KV CAI H32 SING N N 63 1KV CAI H33 SING N N 64 1KV CAE H34 SING N N 65 1KV CAD H35 SING N N 66 # 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 1KV SMILES ACDLabs 12.01 "O=C(NC1CC(OC)CCC1OC)CN2CCN(CC2)Cc3ccc4OCOc4c3" 1KV InChI InChI 1.03 "InChI=1S/C22H33N3O5/c1-27-17-4-6-19(28-2)18(12-17)23-22(26)14-25-9-7-24(8-10-25)13-16-3-5-20-21(11-16)30-15-29-20/h3,5,11,17-19H,4,6-10,12-15H2,1-2H3,(H,23,26)/t17-,18+,19+/m1/s1" 1KV InChIKey InChI 1.03 AOKPSAUXHJHABU-QYZOEREBSA-N 1KV SMILES_CANONICAL CACTVS 3.370 "CO[C@@H]1CC[C@H](OC)[C@H](C1)NC(=O)CN2CCN(CC2)Cc3ccc4OCOc4c3" 1KV SMILES CACTVS 3.370 "CO[CH]1CC[CH](OC)[CH](C1)NC(=O)CN2CCN(CC2)Cc3ccc4OCOc4c3" 1KV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CO[C@@H]1CC[C@@H]([C@H](C1)NC(=O)CN2CCN(CC2)Cc3ccc4c(c3)OCO4)OC" 1KV SMILES "OpenEye OEToolkits" 1.7.6 "COC1CCC(C(C1)NC(=O)CN2CCN(CC2)Cc3ccc4c(c3)OCO4)OC" # 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 1KV "SYSTEMATIC NAME" ACDLabs 12.01 "2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S,2S,5S)-2,5-dimethoxycyclohexyl]acetamide" 1KV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S,2S,5S)-2,5-dimethoxycyclohexyl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1KV "Create component" 2013-03-12 RCSB 1KV "Other modification" 2013-03-13 RCSB 1KV "Initial release" 2013-08-28 RCSB #