data_TGH # _chem_comp.id TGH _chem_comp.name "6-{[(S)-carboxy(hydroxy)methyl]amino}-7-hydroxy-L-tryptophan" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C13 H15 N3 O6" _chem_comp.mon_nstd_parent_comp_id TRP _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-01-29 _chem_comp.pdbx_modified_date 2020-04-03 _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 309.275 _chem_comp.one_letter_code W _chem_comp.three_letter_code TGH _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 6VMV _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 TGH N N1 N 0 1 N N N 20.870 -162.798 249.626 2.966 1.488 0.867 N TGH 1 TGH CA C1 C 0 1 N N S 22.103 -163.348 250.221 4.004 0.513 0.507 CA TGH 2 TGH C C2 C 0 1 N N N 22.615 -162.685 251.449 5.287 1.238 0.190 C TGH 3 TGH O O1 O 0 1 N N N 23.835 -162.372 251.542 5.262 2.412 -0.097 O TGH 4 TGH CB C3 C 0 1 N N N 23.031 -163.194 249.098 3.553 -0.283 -0.720 CB TGH 5 TGH CG C4 C 0 1 Y N N 22.680 -164.045 247.903 2.340 -1.104 -0.366 CG TGH 6 TGH CD1 C5 C 0 1 Y N N 22.477 -165.410 247.843 2.332 -2.387 0.027 CD1 TGH 7 TGH CD2 C6 C 0 1 Y N N 22.570 -163.513 246.500 0.946 -0.651 -0.382 CD2 TGH 8 TGH NE1 N2 N 0 1 Y N N 22.225 -165.786 246.546 1.046 -2.795 0.261 NE1 TGH 9 TGH CE2 C7 C 0 1 Y N N 22.230 -164.734 245.673 0.174 -1.755 0.019 CE2 TGH 10 TGH CE3 C8 C 0 1 Y N N 22.647 -162.152 246.036 0.325 0.561 -0.695 CE3 TGH 11 TGH CZ2 C9 C 0 1 Y N N 22.053 -164.466 244.223 -1.212 -1.627 0.100 CZ2 TGH 12 TGH CZ3 C10 C 0 1 Y N N 22.418 -162.065 244.605 -1.034 0.672 -0.610 CZ3 TGH 13 TGH CH2 C11 C 0 1 Y N N 22.129 -163.100 243.653 -1.809 -0.415 -0.214 CH2 TGH 14 TGH C1 C12 C 0 1 N N N 19.842 -161.303 241.165 -5.049 1.142 0.534 C1 TGH 15 TGH C2 C13 C 0 1 N N S 21.047 -161.556 242.058 -3.828 1.024 -0.342 C2 TGH 16 TGH N1 N3 N 0 1 N N N 21.988 -162.745 242.311 -3.202 -0.284 -0.132 N1 TGH 17 TGH O1 O2 O 0 1 N N N 22.093 -160.645 241.617 -4.210 1.155 -1.712 O1 TGH 18 TGH O2 O3 O 0 1 N N N 19.259 -162.282 240.748 -5.046 1.898 1.476 O2 TGH 19 TGH O3 O4 O 0 1 N N N 19.393 -160.149 240.928 -6.140 0.408 0.267 O3 TGH 20 TGH O7 O5 O 0 1 N N N 21.776 -165.504 243.449 -1.975 -2.686 0.486 O7 TGH 21 TGH H1 H1 H 0 1 N N N 20.129 -162.839 250.296 2.796 2.132 0.108 H1 TGH 22 TGH H2 H2 H 0 1 N N N 21.025 -161.847 249.358 2.115 1.024 1.145 H2 TGH 23 TGH HA H4 H 0 1 N N N 21.957 -164.419 250.427 4.168 -0.168 1.342 HA TGH 24 TGH HB2 H6 H 0 1 N N N 24.039 -163.473 249.439 3.303 0.405 -1.528 HB2 TGH 25 TGH HB3 H7 H 0 1 N N N 23.028 -162.139 248.787 4.358 -0.944 -1.040 HB3 TGH 26 TGH HD1 H8 H 0 1 N N N 22.511 -166.081 248.689 3.209 -3.006 0.143 HD1 TGH 27 TGH HNE1 H9 H 0 0 N N N 22.055 -166.732 246.269 0.787 -3.683 0.554 HNE1 TGH 28 TGH H5 H10 H 0 1 N N N 22.850 -161.303 246.672 0.919 1.409 -1.002 H5 TGH 29 TGH HZ3 H11 H 0 1 N N N 22.474 -161.068 244.193 -1.511 1.610 -0.853 HZ3 TGH 30 TGH H21 H12 H 0 1 N N N 20.745 -161.211 243.058 -3.119 1.811 -0.085 H21 TGH 31 TGH HN1 H13 H 0 1 N N N 21.631 -163.536 241.815 -3.752 -1.059 0.063 HN1 TGH 32 TGH HO1 H14 H 0 1 N N N 22.869 -160.770 242.151 -4.841 0.486 -2.010 HO1 TGH 33 TGH H6 H15 H 0 1 N N N 18.597 -160.218 240.414 -6.899 0.518 0.856 H6 TGH 34 TGH HO7 H16 H 0 1 N N N 21.767 -166.297 243.973 -2.122 -2.738 1.441 HO7 TGH 35 TGH OXT O6 O 0 1 N N N 21.699 -162.461 252.384 6.457 0.581 0.228 OXT TGH 36 TGH HXT H3 H 0 1 N N N 22.104 -162.031 253.128 7.252 1.089 0.018 HXT TGH 37 # # 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 TGH O2 C1 DOUB N N 1 TGH O3 C1 SING N N 2 TGH C1 C2 SING N N 3 TGH O1 C2 SING N N 4 TGH C2 N1 SING N N 5 TGH N1 CH2 SING N N 6 TGH O7 CZ2 SING N N 7 TGH CH2 CZ2 DOUB Y N 8 TGH CH2 CZ3 SING Y N 9 TGH CZ2 CE2 SING Y N 10 TGH CZ3 CE3 DOUB Y N 11 TGH CE2 CD2 DOUB Y N 12 TGH CE2 NE1 SING Y N 13 TGH CE3 CD2 SING Y N 14 TGH CD2 CG SING Y N 15 TGH NE1 CD1 SING Y N 16 TGH CD1 CG DOUB Y N 17 TGH CG CB SING N N 18 TGH CB CA SING N N 19 TGH N CA SING N N 20 TGH CA C SING N N 21 TGH C O DOUB N N 22 TGH N H1 SING N N 23 TGH N H2 SING N N 24 TGH CA HA SING N N 25 TGH CB HB2 SING N N 26 TGH CB HB3 SING N N 27 TGH CD1 HD1 SING N N 28 TGH NE1 HNE1 SING N N 29 TGH CE3 H5 SING N N 30 TGH CZ3 HZ3 SING N N 31 TGH C2 H21 SING N N 32 TGH N1 HN1 SING N N 33 TGH O1 HO1 SING N N 34 TGH O3 H6 SING N N 35 TGH O7 HO7 SING N N 36 TGH C OXT SING N N 37 TGH OXT HXT SING N N 38 # # 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 TGH SMILES ACDLabs 12.01 "NC(C(=O)O)Cc1cnc2c1ccc(c2O)NC(C(=O)O)O" TGH InChI InChI 1.03 "InChI=1S/C13H15N3O6/c14-7(12(19)20)3-5-4-15-9-6(5)1-2-8(10(9)17)16-11(18)13(21)22/h1-2,4,7,11,15-18H,3,14H2,(H,19,20)(H,21,22)/t7-,11-/m0/s1" TGH InChIKey InChI 1.03 MBJXCQRMERAPOO-CPCISQLKSA-N TGH SMILES_CANONICAL CACTVS 3.385 "N[C@@H](Cc1c[nH]c2c(O)c(N[C@@H](O)C(O)=O)ccc12)C(O)=O" TGH SMILES CACTVS 3.385 "N[CH](Cc1c[nH]c2c(O)c(N[CH](O)C(O)=O)ccc12)C(O)=O" TGH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(c2c1c(c[nH]2)C[C@@H](C(=O)O)N)O)N[C@H](C(=O)O)O" TGH SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(c2c1c(c[nH]2)CC(C(=O)O)N)O)NC(C(=O)O)O" # # 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 TGH "SYSTEMATIC NAME" ACDLabs 12.01 "6-{[(S)-carboxy(hydroxy)methyl]amino}-7-hydroxy-L-tryptophan" TGH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-2-azanyl-3-[6-[[(1~{S})-1,2-bis(oxidanyl)-2-oxidanylidene-ethyl]amino]-7-oxidanyl-1~{H}-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 TGH "Create component" 2020-01-29 RCSB TGH "Initial release" 2020-04-08 RCSB ##