data_RAI # _chem_comp.id RAI _chem_comp.name "1-(4-CARBOXY-2-GUANIDINOPENTYL)-5,5'-DI(HYDROXYMETHYL)PYRROLIDIN-2-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H18 N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 322.317 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RAI _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 1B9T _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 RAI C1 C1 C 0 1 Y N N 33.835 -9.719 64.605 -1.892 0.028 0.732 C1 RAI 1 RAI C2 C2 C 0 1 Y N N 32.530 -9.464 64.087 -0.759 0.280 -0.031 C2 RAI 2 RAI C3 C3 C 0 1 Y N N 31.460 -10.344 64.457 0.477 0.470 0.589 C3 RAI 3 RAI C4 C4 C 0 1 Y N N 31.701 -11.443 65.309 0.572 0.418 1.967 C4 RAI 4 RAI C5 C5 C 0 1 Y N N 32.986 -11.700 65.815 -0.569 0.169 2.734 C5 RAI 5 RAI C6 C6 C 0 1 Y N N 34.063 -10.825 65.459 -1.802 -0.025 2.106 C6 RAI 6 RAI C10 C10 C 0 1 N N N 33.209 -12.862 66.694 -0.472 0.112 4.205 C10 RAI 7 RAI O11 O11 O 0 1 N N N 32.125 -13.620 66.952 -1.573 -0.127 4.943 O11 RAI 8 RAI N12 N12 N 0 1 N N N 30.179 -10.161 64.013 1.618 0.720 -0.183 N12 RAI 9 RAI C13 C13 C 0 1 N N N 29.299 -11.045 63.512 2.804 0.089 0.116 C13 RAI 10 RAI N14 N14 N 0 1 N N N 29.733 -12.173 62.909 2.840 -0.874 1.097 N14 RAI 11 RAI N15 N15 N 0 1 N N N 32.274 -8.376 63.237 -0.855 0.334 -1.423 N15 RAI 12 RAI C16 C16 C 0 1 N N N 32.445 -8.352 61.731 -0.683 -0.822 -2.310 C16 RAI 13 RAI C17 C17 C 0 1 N N N 32.202 -6.847 61.401 -1.299 -0.396 -3.663 C17 RAI 14 RAI C18 C18 C 0 1 N N N 31.580 -6.186 62.627 -1.155 1.141 -3.603 C18 RAI 15 RAI C19 C19 C 0 1 N N N 31.799 -7.196 63.730 -1.112 1.452 -2.123 C19 RAI 16 RAI C24 C24 C 0 1 N N N 31.367 -9.238 61.021 0.800 -1.150 -2.484 C24 RAI 17 RAI O25 O25 O 0 1 N N N 31.670 -9.445 59.641 1.484 -0.007 -3.000 O25 RAI 18 RAI C28 C28 C 0 1 N N N 33.876 -8.844 61.288 -1.431 -2.031 -1.745 C28 RAI 19 RAI O29 O29 O 0 1 N N N 34.443 -7.965 60.361 -0.871 -2.389 -0.480 O29 RAI 20 RAI O32 O32 O 0 1 N N N 34.281 -13.110 67.140 0.600 0.281 4.750 O32 RAI 21 RAI N33 N33 N 0 1 N N N 27.997 -10.780 63.621 3.892 0.404 -0.527 N33 RAI 22 RAI O34 O34 O 0 1 N N N 31.558 -6.948 64.906 -1.284 2.551 -1.639 O34 RAI 23 RAI H1 H1 H 0 1 N N N 34.675 -9.054 64.342 -2.846 -0.122 0.249 H1 RAI 24 RAI H4 H4 H 0 1 N N N 30.869 -12.113 65.584 1.526 0.568 2.450 H4 RAI 25 RAI H6 H6 H 0 1 N N N 35.079 -11.005 65.847 -2.685 -0.217 2.697 H6 RAI 26 RAI H11 H11 H 0 1 N N N 32.268 -14.368 67.518 -1.510 -0.165 5.908 H11 RAI 27 RAI H12 H12 H 0 1 N N N 30.246 -9.427 63.307 1.573 1.337 -0.929 H12 RAI 28 RAI H141 1H14 H 0 0 N N N 29.065 -12.843 62.528 3.676 -1.319 1.308 H141 RAI 29 RAI H142 2H14 H 0 0 N N N 30.349 -12.665 63.555 2.032 -1.106 1.579 H142 RAI 30 RAI H171 1H17 H 0 0 N N N 33.125 -6.327 61.054 -2.347 -0.687 -3.728 H171 RAI 31 RAI H172 2H17 H 0 0 N N N 31.593 -6.701 60.478 -0.729 -0.809 -4.495 H172 RAI 32 RAI H181 1H18 H 0 0 N N N 31.974 -5.167 62.850 -2.013 1.624 -4.069 H181 RAI 33 RAI H182 2H18 H 0 0 N N N 30.517 -5.874 62.492 -0.230 1.457 -4.086 H182 RAI 34 RAI H241 1H24 H 0 0 N N N 31.224 -10.207 61.553 1.227 -1.424 -1.519 H241 RAI 35 RAI H242 2H24 H 0 0 N N N 30.344 -8.813 61.151 0.909 -1.983 -3.178 H242 RAI 36 RAI H25 H25 H 0 1 N N N 31.015 -9.982 59.210 2.414 -0.256 -3.094 H25 RAI 37 RAI H281 1H28 H 0 0 N N N 34.545 -9.004 62.165 -2.484 -1.779 -1.618 H281 RAI 38 RAI H282 2H28 H 0 0 N N N 33.849 -9.889 60.900 -1.339 -2.870 -2.434 H282 RAI 39 RAI H29 H29 H 0 1 N N N 35.305 -8.261 60.094 -1.370 -3.153 -0.159 H29 RAI 40 RAI H33 H33 H 0 1 N N N 27.674 -9.815 63.537 3.853 1.031 -1.267 H33 RAI 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 RAI C1 C2 DOUB Y N 1 RAI C1 C6 SING Y N 2 RAI C1 H1 SING N N 3 RAI C2 C3 SING Y N 4 RAI C2 N15 SING N N 5 RAI C3 C4 DOUB Y N 6 RAI C3 N12 SING N N 7 RAI C4 C5 SING Y N 8 RAI C4 H4 SING N N 9 RAI C5 C6 DOUB Y N 10 RAI C5 C10 SING N N 11 RAI C6 H6 SING N N 12 RAI C10 O11 SING N N 13 RAI C10 O32 DOUB N N 14 RAI O11 H11 SING N N 15 RAI N12 C13 SING N N 16 RAI N12 H12 SING N N 17 RAI C13 N14 SING N N 18 RAI C13 N33 DOUB N N 19 RAI N14 H141 SING N N 20 RAI N14 H142 SING N N 21 RAI N15 C16 SING N N 22 RAI N15 C19 SING N N 23 RAI C16 C17 SING N N 24 RAI C16 C24 SING N N 25 RAI C16 C28 SING N N 26 RAI C17 C18 SING N N 27 RAI C17 H171 SING N N 28 RAI C17 H172 SING N N 29 RAI C18 C19 SING N N 30 RAI C18 H181 SING N N 31 RAI C18 H182 SING N N 32 RAI C19 O34 DOUB N N 33 RAI C24 O25 SING N N 34 RAI C24 H241 SING N N 35 RAI C24 H242 SING N N 36 RAI O25 H25 SING N N 37 RAI C28 O29 SING N N 38 RAI C28 H281 SING N N 39 RAI C28 H282 SING N N 40 RAI O29 H29 SING N N 41 RAI N33 H33 SING N N 42 # 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 RAI SMILES ACDLabs 10.04 "O=C(O)c1cc(c(cc1)N2C(=O)CCC2(CO)CO)NC(=[N@H])N" RAI SMILES_CANONICAL CACTVS 3.341 "NC(=N)Nc1cc(ccc1N2C(=O)CCC2(CO)CO)C(O)=O" RAI SMILES CACTVS 3.341 "NC(=N)Nc1cc(ccc1N2C(=O)CCC2(CO)CO)C(O)=O" RAI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1C(=O)O)NC(=N)N)N2C(=O)CCC2(CO)CO" RAI SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1C(=O)O)NC(=N)N)N2C(=O)CCC2(CO)CO" RAI InChI InChI 1.03 "InChI=1S/C14H18N4O5/c15-13(16)17-9-5-8(12(22)23)1-2-10(9)18-11(21)3-4-14(18,6-19)7-20/h1-2,5,19-20H,3-4,6-7H2,(H,22,23)(H4,15,16,17)" RAI InChIKey InChI 1.03 IRNYFKBSAARAHR-UHFFFAOYSA-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 RAI "SYSTEMATIC NAME" ACDLabs 10.04 "4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-carbamimidamidobenzoic acid" RAI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[2,2-bis(hydroxymethyl)-5-oxo-pyrrolidin-1-yl]-3-carbamimidamido-benzoic 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 RAI "Create component" 1999-07-08 EBI RAI "Modify descriptor" 2011-06-04 RCSB #