data_IIC # _chem_comp.id IIC _chem_comp.name "4-IMIDAZOLMETHYLENE-5-IMIDAZOLONE CHROMOPHORE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C11 H15 N5 O4" _chem_comp.mon_nstd_parent_comp_id "SER, HIS, GLY" _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 281.268 _chem_comp.one_letter_code SHG _chem_comp.three_letter_code IIC _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 1BFP _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 IIC C1 C1 C 0 1 N N S Y N N 26.589 27.058 37.112 0.766 -0.664 -0.419 C1 IIC 1 IIC N2 N2 N 0 1 N N N Y N N 27.875 27.700 37.197 -0.600 -0.144 -0.301 N2 IIC 2 IIC CA2 CA2 C 0 1 N N N Y N N 28.092 28.054 38.561 -0.574 0.919 0.404 CA2 IIC 3 IIC C2 C2 C 0 1 N N N Y N N 26.899 27.674 39.362 0.813 1.216 0.828 C2 IIC 4 IIC O2 O2 O 0 1 N N N Y N N 26.769 27.659 40.557 1.160 2.160 1.509 O2 IIC 5 IIC N3 N3 N 0 1 N N N Y N N 26.065 27.009 38.390 1.627 0.260 0.332 N3 IIC 6 IIC CA1 CA1 C 0 1 N N R Y N N 25.925 26.647 35.850 0.848 -2.067 0.186 CA1 IIC 7 IIC N1 N1 N 0 1 N N N Y Y N 24.947 27.619 35.442 0.327 -2.039 1.559 N1 IIC 8 IIC CB1 CB1 C 0 1 N N N N N N 26.790 26.236 34.651 0.015 -3.035 -0.656 CB1 IIC 9 IIC OG1 OG1 O 0 1 N N N N N N 27.734 25.285 35.063 0.184 -4.364 -0.161 OG1 IIC 10 IIC CA3 CA3 C 0 1 N N N Y N N 24.719 26.554 38.680 3.078 0.164 0.507 CA3 IIC 11 IIC C3 C3 C 0 1 N N N Y N Y 24.595 25.182 39.315 3.769 0.906 -0.608 C3 IIC 12 IIC O3 O3 O 0 1 N N N Y N Y 23.733 24.940 40.139 3.116 1.458 -1.461 O3 IIC 13 IIC CB2 CB2 C 0 1 N N N N N N 29.212 28.660 39.007 -1.780 1.752 0.755 CB2 IIC 14 IIC CG2 CG2 C 0 1 Y N N N N N 30.330 29.074 38.098 -3.011 1.135 0.145 CG2 IIC 15 IIC ND1 ND1 N 0 1 Y N N N N N 30.322 28.828 36.727 -3.579 1.463 -1.057 ND1 IIC 16 IIC CE1 CE1 C 0 1 Y N N N N N 31.407 29.416 36.217 -4.658 0.666 -1.220 CE1 IIC 17 IIC NE2 NE2 N 0 1 Y N N N N N 32.150 29.936 37.202 -4.760 -0.117 -0.181 NE2 IIC 18 IIC CD2 CD2 C 0 1 Y N N N N N 31.494 29.748 38.398 -3.761 0.149 0.674 CD2 IIC 19 IIC OXT OXT O 0 1 N Y N Y N Y 25.436 24.274 38.866 5.110 0.952 -0.653 OXT IIC 20 IIC H1 H1 H 0 1 N N N Y N N 26.223 26.324 36.379 1.068 -0.689 -1.466 H1 IIC 21 IIC HXT HXT H 0 1 N Y N Y N Y 25.254 23.440 39.283 5.507 1.440 -1.388 HXT IIC 22 IIC HA1 HA1 H 0 1 N N N Y N N 25.464 25.694 36.149 1.887 -2.397 0.198 HA1 IIC 23 IIC H H11 H 0 1 N N N Y Y N 24.357 27.845 36.217 0.900 -1.457 2.152 H11 IIC 24 IIC H2 H12 H 0 1 N Y N Y Y N 25.411 28.446 35.125 -0.635 -1.736 1.575 H12 IIC 25 IIC HB21 HB21 H 0 0 N N N N N N 29.663 27.949 39.715 -1.891 1.792 1.838 HB21 IIC 26 IIC HB11 HB11 H 0 0 N N N N N N 27.309 27.120 34.252 -1.037 -2.756 -0.596 HB11 IIC 27 IIC HB12 HB12 H 0 0 N N N N N N 26.151 25.804 33.867 0.344 -2.989 -1.694 HB12 IIC 28 IIC HG1 HG1 H 0 1 N N N N N N 27.948 24.714 34.334 -0.317 -5.032 -0.649 HG1 IIC 29 IIC HA31 HA31 H 0 0 N N N Y N N 24.273 27.278 39.378 3.359 0.603 1.464 HA31 IIC 30 IIC HA32 HA32 H 0 0 N N N Y N N 24.215 26.477 37.705 3.378 -0.884 0.486 HA32 IIC 31 IIC HB2 HB2 H 0 1 N N N N N N 28.826 29.630 39.354 -1.649 2.762 0.366 HB2 IIC 32 IIC HD1 HD1 H 0 1 N N N N N N 29.634 28.309 36.220 -3.266 2.141 -1.675 HD1 IIC 33 IIC HE1 HE1 H 0 1 N N N N N N 31.649 29.465 35.166 -5.325 0.676 -2.069 HE1 IIC 34 IIC HD2 HD2 H 0 1 N N N N N N 31.825 30.065 39.376 -3.587 -0.344 1.619 HD2 IIC 35 # 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 IIC CB1 OG1 SING N N 1 IIC CB1 CA1 SING N N 2 IIC N1 CA1 SING N N 3 IIC CA1 C1 SING N N 4 IIC CE1 ND1 SING Y N 5 IIC CE1 NE2 DOUB Y N 6 IIC ND1 CG2 SING Y N 7 IIC C1 N2 SING N N 8 IIC C1 N3 SING N N 9 IIC N2 CA2 DOUB N N 10 IIC NE2 CD2 SING Y N 11 IIC CG2 CD2 DOUB Y N 12 IIC CG2 CB2 SING N N 13 IIC N3 CA3 SING N N 14 IIC N3 C2 SING N N 15 IIC CA2 CB2 SING N N 16 IIC CA2 C2 SING N N 17 IIC CA3 C3 SING N N 18 IIC OXT C3 SING N N 19 IIC C3 O3 DOUB N N 20 IIC C2 O2 DOUB N N 21 IIC C1 H1 SING N N 22 IIC HB21 CB2 SING N N 23 IIC CA1 HA1 SING N N 24 IIC N1 H SING N N 25 IIC N1 H2 SING N N 26 IIC OXT HXT SING N N 27 IIC CB1 HB11 SING N N 28 IIC CB1 HB12 SING N N 29 IIC OG1 HG1 SING N N 30 IIC CA3 HA31 SING N N 31 IIC CA3 HA32 SING N N 32 IIC CB2 HB2 SING N N 33 IIC ND1 HD1 SING N N 34 IIC CE1 HE1 SING N N 35 IIC CD2 HD2 SING N N 36 # 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 IIC SMILES ACDLabs 10.04 "O=C1C(=NC(N1CC(=O)O)C(N)CO)Cc2cncn2" IIC SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CO)[C@H]1N=C(Cc2[nH]cnc2)C(=O)N1CC(O)=O" IIC SMILES CACTVS 3.341 "N[CH](CO)[CH]1N=C(Cc2[nH]cnc2)C(=O)N1CC(O)=O" IIC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c([nH]cn1)CC2=NC(N(C2=O)CC(=O)O)[C@H](CO)N" IIC SMILES "OpenEye OEToolkits" 1.5.0 "c1c([nH]cn1)CC2=NC(N(C2=O)CC(=O)O)C(CO)N" IIC InChI InChI 1.03 "InChI=1S/C11H15N5O4/c12-7(4-17)10-15-8(1-6-2-13-5-14-6)11(20)16(10)3-9(18)19/h2,5,7,10,17H,1,3-4,12H2,(H,13,14)(H,18,19)/t7-,10-/m0/s1" IIC InChIKey InChI 1.03 ZUHFMWFOPOTPRB-XVKPBYJWSA-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 IIC "SYSTEMATIC NAME" ACDLabs 10.04 "[(2S)-2-[(1R)-1-amino-2-hydroxyethyl]-4-(1H-imidazol-5-ylmethyl)-5-oxo-2,5-dihydro-1H-imidazol-1-yl]acetic acid" IIC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[2-[(1R)-1-amino-2-hydroxy-ethyl]-4-(3H-imidazol-4-ylmethyl)-5-oxo-2H-imidazol-1-yl]ethanoic 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 IIC "Create component" 1999-07-08 RCSB IIC "Modify descriptor" 2011-06-04 RCSB IIC "Modify backbone" 2023-11-03 PDBE #