data_CR0 # _chem_comp.id CR0 _chem_comp.name "[2-(1-AMINO-2-HYDROXYPROPYL)-2-HYDROXY-4-ISOBUTYL-5-OXO-2,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETALDEHYDE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C12 H21 N3 O4" _chem_comp.mon_nstd_parent_comp_id "THR, LEU, GLY" _chem_comp.pdbx_synonyms ;1-(2-ETHANONE)-2-HYDROXY-2-(1-AMINO-2-METHYL-2-ETHANOL)-4-(2-DIMETHYL)ETHANE-IMIDAZOLINE-5-ONE; CHROMOPHORE (THR-LEU-GLY) ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-02-05 _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 271.313 _chem_comp.one_letter_code TLG _chem_comp.three_letter_code CR0 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1S6Z _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 CR0 N1 N1 N 0 1 N N N Y Y N 23.242 27.435 36.145 1.700 1.740 -0.321 N1 CR0 1 CR0 CA1 CA1 C 0 1 N N S Y N N 24.192 26.274 36.256 1.870 0.343 -0.742 CA1 CR0 2 CR0 CB1 CB1 C 0 1 N N R N N N 25.100 26.080 34.998 2.920 -0.331 0.142 CB1 CR0 3 CR0 CG1 CG1 C 0 1 N N N N N N 24.260 25.833 33.756 4.253 0.408 0.007 CG1 CR0 4 CR0 OG1 OG1 O 0 1 N N N N N N 25.926 27.225 34.764 2.491 -0.292 1.505 OG1 CR0 5 CR0 C1 C1 C 0 1 N N R Y N N 24.982 26.180 37.557 0.538 -0.395 -0.606 C1 CR0 6 CR0 N2 N2 N 0 1 N N N Y N N 26.232 27.008 37.497 0.067 -0.334 0.781 N2 CR0 7 CR0 N3 N3 N 0 1 N N N Y N N 24.282 26.615 38.761 -0.490 0.263 -1.422 N3 CR0 8 CR0 C2 C2 C 0 1 N N N Y N N 25.040 27.468 39.574 -1.458 0.654 -0.566 C2 CR0 9 CR0 O2 O2 O 0 1 N N N Y N N 24.763 27.848 40.683 -2.479 1.237 -0.869 O2 CR0 10 CR0 CA2 CA2 C 0 1 N N N Y N N 26.287 27.691 38.753 -1.060 0.262 0.803 CA2 CR0 11 CR0 CA3 CA3 C 0 1 N N N Y N N 22.922 26.226 39.129 -0.472 0.451 -2.875 CA3 CR0 12 CR0 C3 C3 C 0 1 N N N Y N Y 22.777 24.910 39.829 -1.129 -0.728 -3.543 C3 CR0 13 CR0 O3 O3 O 0 1 N N N Y N Y 21.962 24.757 40.702 -2.106 -0.565 -4.234 O3 CR0 14 CR0 CB2 CB2 C 0 1 N N N N N N 27.405 28.671 39.094 -1.872 0.524 2.045 CB2 CR0 15 CR0 CG2 CG2 C 0 1 N N N N N N 28.689 28.654 38.246 -1.135 -0.034 3.264 CG2 CR0 16 CR0 CD1 CD1 C 0 1 N N N N N N 28.470 29.184 36.853 -1.960 0.231 4.525 CD1 CR0 17 CR0 CD2 CD2 C 0 1 N N N N N N 29.761 29.506 39.009 -0.936 -1.541 3.093 CD2 CR0 18 CR0 OE1 OE1 O 0 1 N N N N N N 25.581 24.935 37.690 0.689 -1.757 -1.013 OE1 CR0 19 CR0 H HN11 H 0 0 N N N Y Y N 22.649 27.561 36.965 1.398 1.719 0.641 HN11 CR0 20 CR0 H2 HN12 H 0 0 N Y N Y Y N 22.674 27.355 35.301 2.618 2.159 -0.327 HN12 CR0 21 CR0 HA1 HA1 H 0 1 N N N Y N N 23.497 25.402 36.293 2.198 0.314 -1.781 HA1 CR0 22 CR0 HB1 HB1 H 0 1 N N N N N N 25.746 25.195 35.202 3.046 -1.367 -0.169 HB1 CR0 23 CR0 HG11 HG11 H 0 0 N N N N N N 24.907 25.694 32.858 5.001 -0.072 0.637 HG11 CR0 24 CR0 HG12 HG12 H 0 0 N N N N N N 23.560 24.975 33.895 4.580 0.379 -1.031 HG12 CR0 25 CR0 HG13 HG13 H 0 0 N N N N N N 23.507 26.641 33.600 4.126 1.445 0.319 HG13 CR0 26 CR0 HG1 HG1 H 0 1 N N N N N N 26.477 27.107 33.999 2.391 0.639 1.740 HG1 CR0 27 CR0 HA31 HA31 H 0 0 N N N Y N N 22.451 27.031 39.739 0.558 0.535 -3.218 HA31 CR0 28 CR0 HA32 HA32 H 0 0 N N N Y N N 22.266 26.247 38.227 -1.016 1.361 -3.130 HA32 CR0 29 CR0 H3 H3 H 0 1 N N N Y N Y 23.323 23.962 39.688 -0.726 -1.721 -3.404 H3 CR0 30 CR0 HB21 HB21 H 0 0 N N N N N N 26.989 29.705 39.097 -2.843 0.038 1.954 HB21 CR0 31 CR0 HB22 HB22 H 0 0 N N N N N N 27.680 28.544 40.167 -2.014 1.598 2.167 HB22 CR0 32 CR0 HG2 HG2 H 0 1 N N N N N N 29.032 27.601 38.114 -0.164 0.452 3.356 HG2 CR0 33 CR0 HD11 HD11 H 0 0 N N N N N N 29.400 29.171 36.238 -1.435 -0.166 5.393 HD11 CR0 34 CR0 HD12 HD12 H 0 0 N N N N N N 27.644 28.636 36.341 -2.101 1.305 4.647 HD12 CR0 35 CR0 HD13 HD13 H 0 0 N N N N N N 28.020 30.203 36.878 -2.931 -0.254 4.433 HD13 CR0 36 CR0 HD21 HD21 H 0 0 N N N N N N 30.691 29.493 38.394 -1.907 -2.027 3.002 HD21 CR0 37 CR0 HD22 HD22 H 0 0 N N N N N N 29.409 30.536 39.248 -0.349 -1.731 2.195 HD22 CR0 38 CR0 HD23 HD23 H 0 0 N N N N N N 29.925 29.163 40.057 -0.411 -1.939 3.962 HD23 CR0 39 CR0 HE1 HE1 H 0 1 N N N N N N 26.073 24.876 38.500 -0.178 -2.174 -0.921 HE1 CR0 40 # 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 CR0 N1 CA1 SING N N 1 CR0 N1 H SING N N 2 CR0 N1 H2 SING N N 3 CR0 CA1 CB1 SING N N 4 CR0 CA1 C1 SING N N 5 CR0 CA1 HA1 SING N N 6 CR0 CB1 CG1 SING N N 7 CR0 CB1 OG1 SING N N 8 CR0 CB1 HB1 SING N N 9 CR0 CG1 HG11 SING N N 10 CR0 CG1 HG12 SING N N 11 CR0 CG1 HG13 SING N N 12 CR0 OG1 HG1 SING N N 13 CR0 C1 N2 SING N N 14 CR0 C1 N3 SING N N 15 CR0 C1 OE1 SING N N 16 CR0 N2 CA2 DOUB N N 17 CR0 N3 C2 SING N N 18 CR0 N3 CA3 SING N N 19 CR0 C2 O2 DOUB N N 20 CR0 C2 CA2 SING N N 21 CR0 CA2 CB2 SING N N 22 CR0 CA3 C3 SING N N 23 CR0 CA3 HA31 SING N N 24 CR0 CA3 HA32 SING N N 25 CR0 C3 O3 DOUB N N 26 CR0 C3 H3 SING N N 27 CR0 CB2 CG2 SING N N 28 CR0 CB2 HB21 SING N N 29 CR0 CB2 HB22 SING N N 30 CR0 CG2 CD1 SING N N 31 CR0 CG2 CD2 SING N N 32 CR0 CG2 HG2 SING N N 33 CR0 CD1 HD11 SING N N 34 CR0 CD1 HD12 SING N N 35 CR0 CD1 HD13 SING N N 36 CR0 CD2 HD21 SING N N 37 CR0 CD2 HD22 SING N N 38 CR0 CD2 HD23 SING N N 39 CR0 OE1 HE1 SING N N 40 # 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 CR0 SMILES ACDLabs 10.04 "O=CCN1C(=O)C(=NC1(O)C(N)C(O)C)CC(C)C" CR0 SMILES_CANONICAL CACTVS 3.341 "CC(C)CC1=N[C@](O)([C@@H](N)[C@@H](C)O)N(CC=O)C1=O" CR0 SMILES CACTVS 3.341 "CC(C)CC1=N[C](O)([CH](N)[CH](C)O)N(CC=O)C1=O" CR0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)CC1=N[C@@](N(C1=O)CC=O)([C@H]([C@@H](C)O)N)O" CR0 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CC1=NC(N(C1=O)CC=O)(C(C(C)O)N)O" CR0 InChI InChI 1.03 "InChI=1S/C12H21N3O4/c1-7(2)6-9-11(18)15(4-5-16)12(19,14-9)10(13)8(3)17/h5,7-8,10,17,19H,4,6,13H2,1-3H3/t8-,10+,12-/m1/s1" CR0 InChIKey InChI 1.03 WOCXRZLDLXIZRL-UBHAPETDSA-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 CR0 "SYSTEMATIC NAME" ACDLabs 10.04 "[(2R)-2-[(1S,2R)-1-amino-2-hydroxypropyl]-2-hydroxy-4-(2-methylpropyl)-5-oxo-2,5-dihydro-1H-imidazol-1-yl]acetaldehyde" CR0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[(2R)-2-[(1S,2R)-1-amino-2-hydroxy-propyl]-2-hydroxy-4-(2-methylpropyl)-5-oxo-imidazol-1-yl]ethanal" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CR0 "Create component" 2004-02-05 RCSB CR0 "Modify descriptor" 2011-06-04 RCSB CR0 "Modify synonyms" 2020-06-05 PDBE CR0 "Modify backbone" 2023-11-03 PDBE # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 CR0 "1-(2-ETHANONE)-2-HYDROXY-2-(1-AMINO-2-METHYL-2-ETHANOL)-4-(2-DIMETHYL)ETHANE-IMIDAZOLINE-5-ONE" ? ? 2 CR0 "CHROMOPHORE (THR-LEU-GLY)" ? ? #