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 O5" _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 2024-09-27 _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 287.312 _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 Y _chem_comp.pdbx_ideal_coordinates_details Corina _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 _chem_comp.pdbx_pcm Y # 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_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_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 0.359 -1.696 -1.713 N1 CR0 1 CR0 CA1 CA1 C 0 1 N N S N Y N 24.192 26.274 36.256 -0.315 -1.898 -0.424 CA1 CR0 2 CR0 CB1 CB1 C 0 1 N N R N N N 25.100 26.080 34.998 0.483 -2.898 0.417 CB1 CR0 3 CR0 CG1 CG1 C 0 1 N N N N N N 24.260 25.833 33.756 0.561 -4.236 -0.320 CG1 CR0 4 CR0 OG1 OG1 O 0 1 N N N N N N 25.926 27.225 34.764 1.803 -2.394 0.630 OG1 CR0 5 CR0 C1 C1 C 0 1 N N R N Y N 24.982 26.180 37.557 -0.404 -0.564 0.320 C1 CR0 6 CR0 N2 N2 N 0 1 N N N N Y N 26.232 27.008 37.497 0.927 0.041 0.430 N2 CR0 7 CR0 N3 N3 N 0 1 N N N N Y N 24.282 26.615 38.761 -1.229 0.383 -0.442 N3 CR0 8 CR0 C2 C2 C 0 1 N N N N Y N 25.040 27.468 39.574 -0.429 1.430 -0.735 C2 CR0 9 CR0 O2 O2 O 0 1 N N N N Y N 24.763 27.848 40.683 -0.755 2.420 -1.359 O2 CR0 10 CR0 CA2 CA2 C 0 1 N N N N Y N 26.287 27.691 38.753 0.913 1.170 -0.167 CA2 CR0 11 CR0 CA3 CA3 C 0 1 N N N N Y N 22.922 26.226 39.129 -2.638 0.224 -0.811 CA3 CR0 12 CR0 C3 C3 C 0 1 N N N N Y Y 22.777 24.910 39.829 -3.510 0.804 0.272 C3 CR0 13 CR0 O3 O3 O 0 1 N N N N Y Y 21.962 24.757 40.702 -3.006 1.300 1.252 O3 CR0 14 CR0 CB2 CB2 C 0 1 N N N N N N 27.405 28.671 39.094 2.092 2.102 -0.277 CB2 CR0 15 CR0 CG2 CG2 C 0 1 N N N N N N 28.689 28.654 38.246 3.265 1.537 0.527 CG2 CR0 16 CR0 CD1 CD1 C 0 1 N N N N N N 28.470 29.184 36.853 3.757 0.245 -0.128 CD1 CR0 17 CR0 CD2 CD2 C 0 1 N N N N N N 29.761 29.506 39.009 4.403 2.560 0.555 CD2 CR0 18 CR0 OE1 OE1 O 0 1 N N N N N N 25.581 24.935 37.690 -0.961 -0.764 1.620 OE1 CR0 19 CR0 H HN11 H 0 1 N N N Y Y N 22.695 27.500 36.980 1.292 -1.336 -1.581 H CR0 20 CR0 H2 HN12 H 0 1 N Y N Y Y N 23.762 28.280 36.021 0.373 -2.549 -2.252 H2 CR0 21 CR0 HA1 HA1 H 0 1 N N N N Y N 23.546 25.384 36.261 -1.318 -2.287 -0.595 HA1 CR0 22 CR0 HB1 HB1 H 0 1 N N N N N N 25.733 25.197 35.171 -0.012 -3.040 1.378 HB1 CR0 23 CR0 HG11 HG11 H 0 0 N N N N N N 24.920 25.700 32.886 1.055 -4.094 -1.281 HG11 CR0 24 CR0 HG12 HG12 H 0 0 N N N N N N 23.654 24.926 33.898 1.128 -4.948 0.278 HG12 CR0 25 CR0 HG13 HG13 H 0 0 N N N N N N 23.597 26.694 33.585 -0.447 -4.620 -0.484 HG13 CR0 26 CR0 HG1 HG1 H 0 1 N N N N N N 26.464 27.076 33.995 2.278 -2.179 -0.184 HG1 CR0 27 CR0 HA31 HA31 H 0 0 N N N N Y N 22.518 27.005 39.792 -2.829 0.745 -1.749 HA31 CR0 28 CR0 HA32 HA32 H 0 0 N N N N Y N 22.324 26.183 38.207 -2.864 -0.836 -0.931 HA32 CR0 29 CR0 HB21 HB21 H 0 0 N N N N N N 26.982 29.683 39.019 2.382 2.199 -1.323 HB21 CR0 30 CR0 HB22 HB22 H 0 0 N N N N N N 27.702 28.474 40.135 1.819 3.081 0.117 HB22 CR0 31 CR0 HG2 HG2 H 0 1 N N N N N N 29.054 27.618 38.182 2.940 1.327 1.546 HG2 CR0 32 CR0 HD11 HD11 H 0 0 N N N N N N 29.417 29.149 36.294 4.167 0.470 -1.113 HD11 CR0 33 CR0 HD12 HD12 H 0 0 N N N N N N 27.718 28.567 36.340 4.531 -0.206 0.493 HD12 CR0 34 CR0 HD13 HD13 H 0 0 N N N N N N 28.115 30.224 36.908 2.924 -0.450 -0.232 HD13 CR0 35 CR0 HD21 HD21 H 0 0 N N N N N N 30.698 29.519 38.433 4.052 3.480 1.022 HD21 CR0 36 CR0 HD22 HD22 H 0 0 N N N N N N 29.392 30.535 39.131 5.239 2.158 1.128 HD22 CR0 37 CR0 HD23 HD23 H 0 0 N N N N N N 29.945 29.062 39.999 4.728 2.770 -0.464 HD23 CR0 38 CR0 HE1 HE1 H 0 1 N N N N N N 26.066 24.902 38.506 -1.044 0.046 2.142 HE1 CR0 39 CR0 OXT OXT O 0 1 N Y N N Y Y ? ? ? -4.846 0.770 0.149 O1 CR0 40 CR0 HXT HXT H 0 1 N Y N N Y Y ? ? ? -5.363 1.154 0.870 H1 CR0 41 # 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 CB2 CG2 SING N N 27 CR0 CB2 HB21 SING N N 28 CR0 CB2 HB22 SING N N 29 CR0 CG2 CD1 SING N N 30 CR0 CG2 CD2 SING N N 31 CR0 CG2 HG2 SING N N 32 CR0 CD1 HD11 SING N N 33 CR0 CD1 HD12 SING N N 34 CR0 CD1 HD13 SING N N 35 CR0 CD2 HD21 SING N N 36 CR0 CD2 HD22 SING N N 37 CR0 CD2 HD23 SING N N 38 CR0 OE1 HE1 SING N N 39 CR0 C3 OXT SING N N 40 CR0 OXT HXT SING N N 41 # 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 InChI InChI 1.06 "InChI=1S/C12H21N3O5/c1-6(2)4-8-11(19)15(5-9(17)18)12(20,14-8)10(13)7(3)16/h6-7,10,16,20H,4-5,13H2,1-3H3,(H,17,18)/t7-,10+,12-/m1/s1" CR0 InChIKey InChI 1.06 FVQZBMYUTGAMMN-INNHCVQGSA-N CR0 SMILES_CANONICAL CACTVS 3.385 "CC(C)CC1=N[C@](O)([C@@H](N)[C@@H](C)O)N(CC(O)=O)C1=O" CR0 SMILES CACTVS 3.385 "CC(C)CC1=N[C](O)([CH](N)[CH](C)O)N(CC(O)=O)C1=O" CR0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]([C@@H]([C@]1(N=C(C(=O)N1CC(=O)O)CC(C)C)O)N)O" CR0 SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)CC1=NC(N(C1=O)CC(=O)O)(C(C(C)O)N)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 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" 2.0.7 "2-[(2~{R})-2-[(1~{S},2~{R})-1-azanyl-2-oxidanyl-propyl]-4-(2-methylpropyl)-2-oxidanyl-5-oxidanylidene-imidazol-1-yl]ethanoic acid" # 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)" ? ? # 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 CR0 "Other modification" 2024-06-28 PDBE CR0 "Modify PCM" 2024-09-27 PDBE # _pdbx_chem_comp_pcm.pcm_id 1 _pdbx_chem_comp_pcm.comp_id CR0 _pdbx_chem_comp_pcm.modified_residue_id "THR, LEU, GLY" _pdbx_chem_comp_pcm.type None _pdbx_chem_comp_pcm.category Chromophore/chromophore-like _pdbx_chem_comp_pcm.position "Amino-acid side chain and backbone" _pdbx_chem_comp_pcm.polypeptide_position "Any position" _pdbx_chem_comp_pcm.comp_id_linking_atom ? _pdbx_chem_comp_pcm.modified_residue_id_linking_atom ? _pdbx_chem_comp_pcm.uniprot_specific_ptm_accession ? _pdbx_chem_comp_pcm.uniprot_generic_ptm_accession ? #