data_6CW # _chem_comp.id 6CW _chem_comp.name 6-CHLORO-L-TRYPTOPHAN _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C11 H11 Cl N2 O2" _chem_comp.mon_nstd_parent_comp_id TRP _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-09-22 _chem_comp.pdbx_modified_date 2023-11-03 _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 238.670 _chem_comp.one_letter_code W _chem_comp.three_letter_code 6CW _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 6CW N N N 0 1 N N N Y Y N -7.564 3.312 10.527 -1.968 4.066 5.984 N 6CW 1 6CW CA CA C 0 1 N N S Y N N -6.421 3.824 11.232 -1.273 2.863 5.600 CA 6CW 2 6CW CB CB C 0 1 N N N N N N -5.274 3.683 10.322 -2.146 1.616 5.874 CB 6CW 3 6CW CG CG C 0 1 Y N N N N N -3.974 4.247 10.724 -1.379 0.362 6.018 CG 6CW 4 6CW CD2 CD2 C 0 1 Y N N N N N -2.990 3.738 11.653 -0.848 -0.172 7.225 CD2 6CW 5 6CW CE3 CE3 C 0 1 Y N N N N N -2.916 2.634 12.511 -0.856 0.247 8.571 CE3 6CW 6 6CW CE2 CE2 C 0 1 Y N N N N N -1.886 4.606 11.607 -0.200 -1.364 6.896 CE2 6CW 7 6CW NE1 NE1 N 0 1 Y N N N N N -2.179 5.613 10.719 -0.338 -1.539 5.537 NE1 6CW 8 6CW CD1 CD1 C 0 1 Y N N N N N -3.384 5.408 10.233 -1.049 -0.500 4.998 CD1 6CW 9 6CW CZ2 CZ2 C 0 1 Y N N N N N -0.696 4.398 12.337 0.443 -2.163 7.849 CZ2 6CW 10 6CW CH2 CH2 C 0 1 Y N N N N N -0.715 3.298 13.176 0.422 -1.728 9.177 CH2 6CW 11 6CW CLL CLL CL 0 0 N N N N N N 0.699 2.908 14.009 1.197 -2.676 10.389 CLL 6CW 12 6CW CZ3 CZ3 C 0 1 Y N N N N N -1.778 2.418 13.211 -0.217 -0.542 9.535 CZ3 6CW 13 6CW C C C 0 1 N N N Y N Y -6.619 5.307 11.436 -0.843 2.920 4.141 C 6CW 14 6CW O O O 0 1 N N N Y N Y -6.639 6.041 10.456 -1.507 3.474 3.271 O 6CW 15 6CW OXT OXT O 0 1 N Y N Y N Y ? ? ? 0.340 2.317 3.872 OXT 6CW 16 6CW H 1HN H 0 1 N N N Y Y N -7.829 3.956 9.810 -2.265 4.708 5.269 H 6CW 17 6CW H2 2HN H 0 1 N Y N Y Y N -8.324 3.193 11.166 -1.965 4.343 6.951 H2 6CW 18 6CW HA HA H 0 1 N N N Y N N -6.277 3.303 12.190 -0.357 2.834 6.201 HA 6CW 19 6CW HB2 1HB H 0 1 N N N N N N -5.559 4.266 9.434 -2.747 1.793 6.789 HB2 6CW 20 6CW HB3 2HB H 0 1 N N N N N N -5.116 2.603 10.185 -2.908 1.533 5.071 HB3 6CW 21 6CW HE3 HE3 H 0 1 N N N N N N -3.756 1.963 12.613 -1.349 1.168 8.866 HE3 6CW 22 6CW HE1 HE1 H 0 1 N N N N N N -1.576 6.375 10.482 0.029 -2.321 5.014 HE1 6CW 23 6CW HD1 HD1 H 0 1 N N N N N N -3.864 6.070 9.528 -1.257 -0.469 3.937 HD1 6CW 24 6CW HZ2 HZ2 H 0 1 N N N N N N 0.163 5.047 12.248 0.938 -3.084 7.558 HZ2 6CW 25 6CW HZ3 HZ3 H 0 1 N N N N N N -1.699 1.528 13.817 -0.228 -0.211 10.571 HZ3 6CW 26 6CW HXT HXT H 0 1 N Y N Y N Y -0.125 0.933 0.128 0.619 2.358 2.934 HXT 6CW 27 # 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 6CW N CA SING N N 1 6CW N H SING N N 2 6CW N H2 SING N N 3 6CW CA CB SING N N 4 6CW CA C SING N N 5 6CW CA HA SING N N 6 6CW CB CG SING N N 7 6CW CB HB2 SING N N 8 6CW CB HB3 SING N N 9 6CW CG CD2 SING Y N 10 6CW CG CD1 DOUB Y N 11 6CW CD2 CE3 DOUB Y N 12 6CW CD2 CE2 SING Y N 13 6CW CE3 CZ3 SING Y N 14 6CW CE3 HE3 SING N N 15 6CW CE2 NE1 SING Y N 16 6CW CE2 CZ2 DOUB Y N 17 6CW NE1 CD1 SING Y N 18 6CW NE1 HE1 SING N N 19 6CW CD1 HD1 SING N N 20 6CW CZ2 CH2 SING Y N 21 6CW CZ2 HZ2 SING N N 22 6CW CH2 CLL SING N N 23 6CW CH2 CZ3 DOUB Y N 24 6CW CZ3 HZ3 SING N N 25 6CW C O DOUB N N 26 6CW C OXT SING N N 27 6CW OXT HXT SING N N 28 # 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 6CW SMILES ACDLabs 10.04 "O=C(O)C(N)Cc2c1ccc(Cl)cc1nc2" 6CW SMILES_CANONICAL CACTVS 3.341 "N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)C(O)=O" 6CW SMILES CACTVS 3.341 "N[CH](Cc1c[nH]c2cc(Cl)ccc12)C(O)=O" 6CW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1Cl)[nH]cc2C[C@@H](C(=O)O)N" 6CW SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1Cl)[nH]cc2CC(C(=O)O)N" 6CW InChI InChI 1.03 "InChI=1S/C11H11ClN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1" 6CW InChIKey InChI 1.03 FICLVQOYKYBXFN-VIFPVBQESA-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 6CW "SYSTEMATIC NAME" ACDLabs 10.04 6-chloro-L-tryptophan 6CW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(6-chloro-1H-indol-3-yl)propanoic 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 6CW "Create component" 2005-09-22 RCSB 6CW "Modify descriptor" 2011-06-04 RCSB 6CW "Modify backbone" 2023-11-03 PDBE #