data_GYY # _chem_comp.id GYY _chem_comp.name "N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]-2-(naphthalen-1-yl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H34 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-05 _chem_comp.pdbx_modified_date 2018-08-17 _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 370.532 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GYY _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 6DM1 _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 GYY CAA C1 C 0 1 Y N N 164.298 160.376 113.438 7.895 1.967 0.813 CAA GYY 1 GYY CAB C2 C 0 1 Y N N 164.106 160.911 112.165 6.709 2.025 0.083 CAB GYY 2 GYY CAD C3 C 0 1 Y N N 163.518 160.797 114.500 8.524 0.780 1.034 CAD GYY 3 GYY CAE C4 C 0 1 Y N N 163.123 161.869 111.958 6.145 0.897 -0.429 CAE GYY 4 GYY CAF C5 C 0 1 N N N 162.956 162.421 110.545 4.863 0.982 -1.216 CAF GYY 5 GYY CAG C6 C 0 1 N N N 161.684 161.955 109.824 3.694 0.717 -0.302 CAG GYY 6 GYY CAI C7 C 0 1 N N N 162.707 162.033 107.492 1.302 0.484 0.099 CAI GYY 7 GYY CAJ C8 C 0 1 N N N 162.173 162.755 106.287 -0.000 0.570 -0.700 CAJ GYY 8 GYY CAK C9 C 0 1 N N N 161.532 161.813 105.317 -1.186 0.301 0.228 CAK GYY 9 GYY CAM C10 C 0 1 N N N 161.544 162.081 102.976 -3.600 0.130 0.322 CAM GYY 10 GYY CAN C11 C 0 1 N N N 162.404 162.128 101.715 -4.880 0.224 -0.511 CAN GYY 11 GYY CAO C12 C 0 1 N N N 161.618 161.862 100.429 -6.092 -0.039 0.386 CAO GYY 12 GYY CAP C13 C 0 1 N N N 162.490 161.902 99.180 -7.372 0.055 -0.447 CAP GYY 13 GYY CAR C14 C 0 1 N N N 162.485 161.706 96.828 -9.785 -0.116 -0.353 CAR GYY 14 GYY CAS C15 C 0 1 N N N 161.743 162.039 95.532 -10.972 -0.384 0.575 CAS GYY 15 GYY CAT C16 C 0 1 N N N 162.436 161.506 94.275 -12.274 -0.298 -0.224 CAT GYY 16 GYY CAV C17 C 0 1 Y N N 162.515 161.781 114.291 7.969 -0.407 0.526 CAV GYY 17 GYY CAW C18 C 0 1 Y N N 162.320 162.311 113.050 6.765 -0.347 -0.221 CAW GYY 18 GYY CAX C19 C 0 1 Y N N 161.718 162.209 115.385 8.589 -1.650 0.734 CAX GYY 19 GYY CAY C20 C 0 1 Y N N 161.312 163.299 112.860 6.213 -1.532 -0.734 CAY GYY 20 GYY CAZ C21 C 0 1 Y N N 160.736 163.170 115.190 8.022 -2.779 0.226 CAZ GYY 21 GYY CBA C22 C 0 1 Y N N 160.533 163.711 113.928 6.842 -2.719 -0.513 CBA GYY 22 GYY NAH N1 N 0 1 N N N 161.604 161.786 108.382 2.438 0.741 -0.790 NAH GYY 23 GYY NAL N2 N 0 1 N N N 162.359 161.813 104.140 -2.437 0.383 -0.539 NAL GYY 24 GYY NAQ N3 N 0 1 N N N 161.668 162.006 97.990 -8.535 -0.198 0.414 NAQ GYY 25 GYY NAU N4 N 0 1 N N N 163.501 162.407 93.870 -13.413 -0.557 0.667 NAU GYY 26 GYY OAC O1 O 0 1 N N N 160.711 161.719 110.449 3.884 0.483 0.873 OAC GYY 27 GYY HAA1 H1 H 0 0 N N N 165.061 159.628 113.596 8.324 2.877 1.204 HAA1 GYY 28 GYY HAB1 H2 H 0 0 N N N 164.721 160.581 111.341 6.230 2.980 -0.078 HAB1 GYY 29 GYY HAD1 H3 H 0 0 N N N 163.671 160.379 115.484 9.445 0.751 1.598 HAD1 GYY 30 GYY HAF1 H4 H 0 0 N N N 163.824 162.105 109.948 4.767 1.978 -1.649 HAF1 GYY 31 GYY HAF2 H5 H 0 0 N N N 162.933 163.519 110.606 4.876 0.239 -2.013 HAF2 GYY 32 GYY HAI1 H6 H 0 0 N N N 163.161 161.079 107.186 1.289 1.227 0.896 HAI1 GYY 33 GYY HAI2 H7 H 0 0 N N N 163.462 162.654 107.996 1.398 -0.512 0.531 HAI2 GYY 34 GYY HAJ2 H8 H 0 0 N N N 163.003 163.273 105.785 -0.096 1.565 -1.133 HAJ2 GYY 35 GYY HAJ1 H9 H 0 0 N N N 161.425 163.492 106.615 0.013 -0.174 -1.497 HAJ1 GYY 36 GYY HAK1 H10 H 0 0 N N N 160.517 162.156 105.068 -1.091 -0.695 0.661 HAK1 GYY 37 GYY HAK2 H11 H 0 0 N N N 161.482 160.801 105.746 -1.199 1.044 1.025 HAK2 GYY 38 GYY HAM2 H12 H 0 0 N N N 161.038 163.049 103.104 -3.630 0.872 1.120 HAM2 GYY 39 GYY HAM1 H13 H 0 0 N N N 160.792 161.285 102.871 -3.521 -0.867 0.755 HAM1 GYY 40 GYY HAN2 H14 H 0 0 N N N 163.194 161.368 101.804 -4.959 1.221 -0.944 HAN2 GYY 41 GYY HAN1 H15 H 0 0 N N N 162.862 163.126 101.643 -4.850 -0.517 -1.309 HAN1 GYY 42 GYY HAO2 H16 H 0 0 N N N 160.833 162.627 100.333 -6.013 -1.036 0.819 HAO2 GYY 43 GYY HAO1 H17 H 0 0 N N N 161.154 160.867 100.501 -6.122 0.702 1.184 HAO1 GYY 44 GYY HAP1 H18 H 0 0 N N N 163.089 160.981 99.127 -7.451 1.052 -0.880 HAP1 GYY 45 GYY HAP2 H19 H 0 0 N N N 163.160 162.772 99.234 -7.342 -0.687 -1.245 HAP2 GYY 46 GYY HAR1 H20 H 0 0 N N N 162.737 160.635 96.833 -9.772 -0.859 -1.150 HAR1 GYY 47 GYY HAR2 H21 H 0 0 N N N 163.409 162.300 96.876 -9.881 0.880 -0.786 HAR2 GYY 48 GYY HAS2 H22 H 0 0 N N N 161.663 163.133 95.448 -10.876 -1.380 1.008 HAS2 GYY 49 GYY HAS1 H23 H 0 0 N N N 160.735 161.601 95.586 -10.985 0.359 1.372 HAS1 GYY 50 GYY HAT2 H24 H 0 0 N N N 161.700 161.424 93.461 -12.370 0.697 -0.656 HAT2 GYY 51 GYY HAT1 H25 H 0 0 N N N 162.860 160.514 94.487 -12.261 -1.041 -1.021 HAT1 GYY 52 GYY HAX1 H26 H 0 0 N N N 161.876 161.788 116.367 9.510 -1.710 1.294 HAX1 GYY 53 GYY HAY1 H27 H 0 0 N N N 161.155 163.728 111.881 5.295 -1.502 -1.301 HAY1 GYY 54 GYY HAZ1 H28 H 0 0 N N N 160.129 163.497 116.021 8.501 -3.733 0.388 HAZ1 GYY 55 GYY HBA1 H29 H 0 0 N N N 159.765 164.456 113.779 6.416 -3.629 -0.908 HBA1 GYY 56 GYY HAH1 H30 H 0 0 N N N 160.737 161.482 107.988 2.286 0.928 -1.730 HAH1 GYY 57 GYY H1 H31 H 0 1 N N N 162.797 160.920 104.041 -2.422 -0.251 -1.323 H1 GYY 58 GYY H2 H33 H 0 1 N N N 161.303 162.934 97.914 -8.550 0.436 1.198 H2 GYY 59 GYY H3 H35 H 0 1 N N N 163.946 162.050 93.049 -13.410 0.079 1.451 H3 GYY 60 GYY HAU2 H36 H 0 0 N N N 163.118 163.310 93.675 -14.285 -0.505 0.163 HAU2 GYY 61 # 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 GYY NAU CAT SING N N 1 GYY CAT CAS SING N N 2 GYY CAS CAR SING N N 3 GYY CAR NAQ SING N N 4 GYY NAQ CAP SING N N 5 GYY CAP CAO SING N N 6 GYY CAO CAN SING N N 7 GYY CAN CAM SING N N 8 GYY CAM NAL SING N N 9 GYY NAL CAK SING N N 10 GYY CAK CAJ SING N N 11 GYY CAJ CAI SING N N 12 GYY CAI NAH SING N N 13 GYY NAH CAG SING N N 14 GYY CAG OAC DOUB N N 15 GYY CAG CAF SING N N 16 GYY CAF CAE SING N N 17 GYY CAE CAB DOUB Y N 18 GYY CAE CAW SING Y N 19 GYY CAB CAA SING Y N 20 GYY CAY CAW DOUB Y N 21 GYY CAY CBA SING Y N 22 GYY CAW CAV SING Y N 23 GYY CAA CAD DOUB Y N 24 GYY CBA CAZ DOUB Y N 25 GYY CAV CAD SING Y N 26 GYY CAV CAX DOUB Y N 27 GYY CAZ CAX SING Y N 28 GYY CAA HAA1 SING N N 29 GYY CAB HAB1 SING N N 30 GYY CAD HAD1 SING N N 31 GYY CAF HAF1 SING N N 32 GYY CAF HAF2 SING N N 33 GYY CAI HAI1 SING N N 34 GYY CAI HAI2 SING N N 35 GYY CAJ HAJ2 SING N N 36 GYY CAJ HAJ1 SING N N 37 GYY CAK HAK1 SING N N 38 GYY CAK HAK2 SING N N 39 GYY CAM HAM2 SING N N 40 GYY CAM HAM1 SING N N 41 GYY CAN HAN2 SING N N 42 GYY CAN HAN1 SING N N 43 GYY CAO HAO2 SING N N 44 GYY CAO HAO1 SING N N 45 GYY CAP HAP1 SING N N 46 GYY CAP HAP2 SING N N 47 GYY CAR HAR1 SING N N 48 GYY CAR HAR2 SING N N 49 GYY CAS HAS2 SING N N 50 GYY CAS HAS1 SING N N 51 GYY CAT HAT2 SING N N 52 GYY CAT HAT1 SING N N 53 GYY CAX HAX1 SING N N 54 GYY CAY HAY1 SING N N 55 GYY CAZ HAZ1 SING N N 56 GYY CBA HBA1 SING N N 57 GYY NAH HAH1 SING N N 58 GYY NAL H1 SING N N 59 GYY NAQ H2 SING N N 60 GYY NAU H3 SING N N 61 GYY NAU HAU2 SING N N 62 # 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 GYY SMILES ACDLabs 12.01 "c1cc2ccccc2c(c1)CC(=O)NCCCNCCCCNCCCN" GYY InChI InChI 1.03 "InChI=1S/C22H34N4O/c23-12-6-15-24-13-3-4-14-25-16-7-17-26-22(27)18-20-10-5-9-19-8-1-2-11-21(19)20/h1-2,5,8-11,24-25H,3-4,6-7,12-18,23H2,(H,26,27)" GYY InChIKey InChI 1.03 ZUINPPQIQARTKX-UHFFFAOYSA-N GYY SMILES_CANONICAL CACTVS 3.385 "NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12" GYY SMILES CACTVS 3.385 "NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12" GYY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)cccc2CC(=O)NCCCNCCCCNCCCN" GYY SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)cccc2CC(=O)NCCCNCCCCNCCCN" # 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 GYY "SYSTEMATIC NAME" ACDLabs 12.01 "N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]-2-(naphthalen-1-yl)acetamide" GYY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[3-[4-(3-azanylpropylamino)butylamino]propyl]-2-naphthalen-1-yl-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 GYY "Create component" 2018-06-05 RCSB GYY "Initial release" 2018-08-22 RCSB #