data_2S8 # _chem_comp.id 2S8 _chem_comp.name "(2S)-8-[(tert-butoxycarbonyl)amino]-2-(1H-indol-3-yl)octanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H30 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-02-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 374.474 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2S8 _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 3C6N _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 2S8 OAD OAD O 0 1 N N N -7.095 9.139 34.532 2.455 -2.721 -1.078 OAD 2S8 1 2S8 CAU CAU C 0 1 N N N -7.068 9.675 33.392 3.503 -2.129 -0.482 CAU 2S8 2 2S8 OAF OAF O 0 1 N N N -7.191 9.087 32.293 4.407 -2.800 -0.044 OAF 2S8 3 2S8 CAZ CAZ C 0 1 N N S -6.879 11.157 33.351 3.552 -0.628 -0.361 CAZ 2S8 4 2S8 CAW CAW C 0 1 Y N N -8.248 11.812 33.639 4.821 -0.221 0.341 CAW 2S8 5 2S8 CAK CAK C 0 1 Y N N -9.266 11.997 32.785 5.201 -0.582 1.577 CAK 2S8 6 2S8 NAS NAS N 0 1 Y N N -10.278 12.582 33.382 6.412 -0.021 1.875 NAS 2S8 7 2S8 CAX CAX C 0 1 Y N N -9.947 12.805 34.668 6.853 0.734 0.812 CAX 2S8 8 2S8 CAI CAI C 0 1 Y N N -10.642 13.372 35.712 7.994 1.498 0.587 CAI 2S8 9 2S8 CAG CAG C 0 1 Y N N -10.026 13.452 36.953 8.153 2.153 -0.615 CAG 2S8 10 2S8 CAH CAH C 0 1 Y N N -8.746 12.970 37.168 7.186 2.059 -1.606 CAH 2S8 11 2S8 CAJ CAJ C 0 1 Y N N -8.042 12.395 36.129 6.058 1.313 -1.407 CAJ 2S8 12 2S8 CAY CAY C 0 1 Y N N -8.650 12.320 34.891 5.879 0.636 -0.199 CAY 2S8 13 2S8 CAQ CAQ C 0 1 N N N -6.353 11.588 31.990 2.345 -0.142 0.445 CAQ 2S8 14 2S8 CAO CAO C 0 1 N N N -4.830 11.413 31.932 1.060 -0.444 -0.328 CAO 2S8 15 2S8 CAM CAM C 0 1 N N N -4.183 12.405 30.969 -0.146 0.042 0.478 CAM 2S8 16 2S8 CAL CAL C 0 1 N N N -2.688 12.615 31.264 -1.431 -0.260 -0.296 CAL 2S8 17 2S8 CAN CAN C 0 1 N N N -2.300 14.089 31.085 -2.638 0.226 0.511 CAN 2S8 18 2S8 CAP CAP C 0 1 N N N -0.793 14.276 31.072 -3.923 -0.076 -0.263 CAP 2S8 19 2S8 NAR NAR N 0 1 N N N -0.385 15.076 32.214 -5.078 0.389 0.509 NAR 2S8 20 2S8 CAV CAV C 0 1 N N N 0.477 16.087 32.232 -6.324 0.228 0.021 CAV 2S8 21 2S8 OAE OAE O 0 1 N N N 1.052 16.472 31.232 -6.489 -0.304 -1.059 OAE 2S8 22 2S8 OAT OAT O 0 1 N N N 0.692 16.698 33.490 -7.385 0.655 0.730 OAT 2S8 23 2S8 CBA CBA C 0 1 N N N 0.450 18.139 33.662 -8.697 0.448 0.143 CBA 2S8 24 2S8 CAC CAC C 0 1 N N N -0.965 18.331 34.245 -8.927 -1.048 -0.078 CAC 2S8 25 2S8 CAB CAB C 0 1 N N N 0.544 18.810 32.299 -9.770 0.995 1.087 CAB 2S8 26 2S8 CAA CAA C 0 1 N N N 1.489 18.722 34.619 -8.777 1.181 -1.198 CAA 2S8 27 2S8 HOAD HOAD H 0 0 N N N -7.225 8.203 34.439 2.469 -3.686 -1.132 HOAD 2S8 28 2S8 HAZ HAZ H 0 1 N N N -6.141 11.471 34.104 3.527 -0.182 -1.356 HAZ 2S8 29 2S8 HAK HAK H 0 1 N N N -9.254 11.704 31.746 4.634 -1.220 2.239 HAK 2S8 30 2S8 HAI HAI H 0 1 N N N -11.645 13.746 35.569 8.752 1.579 1.352 HAI 2S8 31 2S8 HAG HAG H 0 1 N N N -10.561 13.904 37.775 9.039 2.747 -0.787 HAG 2S8 32 2S8 HAH HAH H 0 1 N N N -8.298 13.044 38.148 7.325 2.579 -2.542 HAH 2S8 33 2S8 HAJ HAJ H 0 1 N N N -7.043 12.014 36.280 5.310 1.244 -2.182 HAJ 2S8 34 2S8 HAQ HAQ H 0 1 N N N -6.819 10.969 31.209 2.320 -0.655 1.406 HAQ 2S8 35 2S8 HAQA HAQA H 0 0 N N N -6.600 12.648 31.828 2.427 0.933 0.609 HAQA 2S8 36 2S8 HAO HAO H 0 1 N N N -4.417 11.577 32.938 1.085 0.069 -1.290 HAO 2S8 37 2S8 HAOA HAOA H 0 0 N N N -4.614 10.396 31.574 0.979 -1.518 -0.492 HAOA 2S8 38 2S8 HAM HAM H 0 1 N N N -4.286 12.016 29.945 -0.171 -0.471 1.439 HAM 2S8 39 2S8 HAMA HAMA H 0 0 N N N -4.691 13.373 31.090 -0.065 1.117 0.641 HAMA 2S8 40 2S8 HAL HAL H 0 1 N N N -2.481 12.313 32.301 -1.406 0.253 -1.257 HAL 2S8 41 2S8 HALA HALA H 0 0 N N N -2.100 12.007 30.561 -1.513 -1.335 -0.459 HALA 2S8 42 2S8 HAN HAN H 0 1 N N N -2.709 14.448 30.129 -2.663 -0.287 1.472 HAN 2S8 43 2S8 HANA HANA H 0 0 N N N -2.710 14.658 31.933 -2.556 1.300 0.674 HANA 2S8 44 2S8 HAP HAP H 0 1 N N N -0.303 13.292 31.123 -3.898 0.437 -1.224 HAP 2S8 45 2S8 HAPA HAPA H 0 0 N N N -0.499 14.791 30.145 -4.004 -1.151 -0.426 HAPA 2S8 46 2S8 HNAR HNAR H 0 0 N N N -0.803 14.837 33.091 -4.946 0.813 1.371 HNAR 2S8 47 2S8 HAC HAC H 0 1 N N N -0.907 18.377 35.343 -8.870 -1.570 0.877 HAC 2S8 48 2S8 HACA HACA H 0 0 N N N -1.395 19.268 33.861 -9.911 -1.203 -0.519 HACA 2S8 49 2S8 HACB HACB H 0 0 N N N -1.602 17.485 33.947 -8.162 -1.437 -0.751 HACB 2S8 50 2S8 HAB HAB H 0 1 N N N 0.567 19.902 32.428 -9.607 2.061 1.245 HAB 2S8 51 2S8 HABA HABA H 0 0 N N N 1.463 18.482 31.792 -10.755 0.839 0.646 HABA 2S8 52 2S8 HABB HABB H 0 0 N N N -0.330 18.531 31.692 -9.714 0.473 2.043 HABB 2S8 53 2S8 HAA HAA H 0 1 N N N 2.441 18.862 34.086 -8.012 0.791 -1.870 HAA 2S8 54 2S8 HAAA HAAA H 0 0 N N N 1.135 19.692 34.998 -9.762 1.025 -1.638 HAAA 2S8 55 2S8 HAAB HAAB H 0 0 N N N 1.639 18.031 35.462 -8.613 2.247 -1.040 HAAB 2S8 56 2S8 HNAS HNAS H 0 0 N N N -11.149 12.822 32.953 6.890 -0.137 2.712 HNAS 2S8 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 2S8 CAU OAD SING N N 1 2S8 OAD HOAD SING N N 2 2S8 OAF CAU DOUB N N 3 2S8 CAZ CAU SING N N 4 2S8 CAQ CAZ SING N N 5 2S8 CAZ CAW SING N N 6 2S8 CAZ HAZ SING N N 7 2S8 CAK CAW DOUB Y N 8 2S8 CAW CAY SING Y N 9 2S8 CAK NAS SING Y N 10 2S8 CAK HAK SING N N 11 2S8 NAS CAX SING Y N 12 2S8 CAX CAY DOUB Y N 13 2S8 CAX CAI SING Y N 14 2S8 CAI CAG DOUB Y N 15 2S8 CAI HAI SING N N 16 2S8 CAG CAH SING Y N 17 2S8 CAG HAG SING N N 18 2S8 CAJ CAH DOUB Y N 19 2S8 CAH HAH SING N N 20 2S8 CAY CAJ SING Y N 21 2S8 CAJ HAJ SING N N 22 2S8 CAO CAQ SING N N 23 2S8 CAQ HAQ SING N N 24 2S8 CAQ HAQA SING N N 25 2S8 CAM CAO SING N N 26 2S8 CAO HAO SING N N 27 2S8 CAO HAOA SING N N 28 2S8 CAM CAL SING N N 29 2S8 CAM HAM SING N N 30 2S8 CAM HAMA SING N N 31 2S8 CAN CAL SING N N 32 2S8 CAL HAL SING N N 33 2S8 CAL HALA SING N N 34 2S8 CAP CAN SING N N 35 2S8 CAN HAN SING N N 36 2S8 CAN HANA SING N N 37 2S8 CAP NAR SING N N 38 2S8 CAP HAP SING N N 39 2S8 CAP HAPA SING N N 40 2S8 NAR CAV SING N N 41 2S8 NAR HNAR SING N N 42 2S8 OAE CAV DOUB N N 43 2S8 CAV OAT SING N N 44 2S8 OAT CBA SING N N 45 2S8 CAB CBA SING N N 46 2S8 CBA CAC SING N N 47 2S8 CBA CAA SING N N 48 2S8 CAC HAC SING N N 49 2S8 CAC HACA SING N N 50 2S8 CAC HACB SING N N 51 2S8 CAB HAB SING N N 52 2S8 CAB HABA SING N N 53 2S8 CAB HABB SING N N 54 2S8 CAA HAA SING N N 55 2S8 CAA HAAA SING N N 56 2S8 CAA HAAB SING N N 57 2S8 NAS HNAS SING N N 58 # 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 2S8 SMILES ACDLabs 10.04 "O=C(OC(C)(C)C)NCCCCCCC(c2c1ccccc1nc2)C(=O)O" 2S8 SMILES_CANONICAL CACTVS 3.341 "CC(C)(C)OC(=O)NCCCCCC[C@H](C(O)=O)c1c[nH]c2ccccc12" 2S8 SMILES CACTVS 3.341 "CC(C)(C)OC(=O)NCCCCCC[CH](C(O)=O)c1c[nH]c2ccccc12" 2S8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(C)OC(=O)NCCCCCC[C@@H](c1c[nH]c2c1cccc2)C(=O)O" 2S8 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(C)OC(=O)NCCCCCCC(c1c[nH]c2c1cccc2)C(=O)O" 2S8 InChI InChI 1.03 "InChI=1S/C21H30N2O4/c1-21(2,3)27-20(26)22-13-9-5-4-6-11-16(19(24)25)17-14-23-18-12-8-7-10-15(17)18/h7-8,10,12,14,16,23H,4-6,9,11,13H2,1-3H3,(H,22,26)(H,24,25)/t16-/m0/s1" 2S8 InChIKey InChI 1.03 AWVCKFLATUTBCX-INIZCTEOSA-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 2S8 "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-8-[(tert-butoxycarbonyl)amino]-2-(1H-indol-3-yl)octanoic acid" 2S8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-(1H-indol-3-yl)-8-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2S8 "Create component" 2008-02-08 RCSB 2S8 "Modify aromatic_flag" 2011-06-04 RCSB 2S8 "Modify descriptor" 2011-06-04 RCSB #