data_606 # _chem_comp.id 606 _chem_comp.name "(2S)-2-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-3-[(S)-HYDROXY(3-PHENYLPROPYL)PHOSPHORYL]PROPANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H24 N3 O4 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-04-20 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 389.385 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 606 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye OEToolkits" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 606 C29 C29 C 0 1 Y N N 35.598 18.535 63.369 7.078 0.351 0.476 C29 606 1 606 C30 C30 C 0 1 Y N N 36.365 19.450 64.134 8.287 0.237 -0.184 C30 606 2 606 C31 C31 C 0 1 Y N N 37.316 20.289 63.491 8.658 -0.972 -0.743 C31 606 3 606 C32 C32 C 0 1 Y N N 37.497 20.213 62.086 7.820 -2.067 -0.640 C32 606 4 606 C33 C33 C 0 1 Y N N 36.729 19.298 61.321 6.611 -1.953 0.021 C33 606 5 606 C28 C28 C 0 1 Y N N 35.780 18.459 61.960 6.240 -0.744 0.578 C28 606 6 606 C27 C27 C 0 1 N N N 34.943 17.483 61.121 4.922 -0.620 1.299 C27 606 7 606 C26 C26 C 0 1 N N N 35.451 16.048 61.268 3.835 -0.203 0.306 C26 606 8 606 C25 C25 C 0 1 N N N 34.678 15.087 60.359 2.497 -0.076 1.038 C25 606 9 606 P24 P24 P 0 1 N N S 35.199 13.366 60.611 1.202 0.421 -0.146 P24 606 10 606 O34 O34 O 0 1 N N N 34.464 12.538 59.632 1.170 -0.537 -1.273 O34 606 11 606 O35 O35 O 0 1 N N N 35.035 13.066 62.044 1.523 1.896 -0.704 O35 606 12 606 C23 C23 C 0 1 N N N 36.947 13.374 60.123 -0.416 0.427 0.693 C23 606 13 606 C1 C1 C 0 1 N N S 37.599 12.010 60.458 -1.518 0.722 -0.327 C1 606 14 606 C2 C2 C 0 1 N N N 37.909 11.886 61.977 -1.494 2.187 -0.683 C2 606 15 606 O14 O14 O 0 1 N N N 37.735 10.769 62.490 -0.680 2.919 -0.172 O14 606 16 606 O13 O13 O 0 1 N N N 38.336 12.909 62.583 -2.378 2.677 -1.566 O13 606 17 606 C3 C3 C 0 1 Y N N 38.920 11.805 59.684 -2.858 0.370 0.265 C3 606 18 606 C8 C8 C 0 1 Y N N 39.211 10.512 59.175 -3.653 -0.581 -0.344 C8 606 19 606 C4 C4 C 0 1 Y N N 39.895 12.843 59.575 -3.289 0.997 1.420 C4 606 20 606 C5 C5 C 0 1 Y N N 41.148 12.573 58.969 -4.518 0.677 1.966 C5 606 21 606 C6 C6 C 0 1 Y N N 41.436 11.276 58.471 -5.320 -0.270 1.360 C6 606 22 606 C7 C7 C 0 1 Y N N 40.468 10.245 58.578 -4.888 -0.905 0.203 C7 606 23 606 N9 N9 N 0 1 N N N 40.778 8.993 58.199 -5.695 -1.868 -0.411 N9 606 24 606 C10 C10 C 0 1 N N N 40.485 8.488 56.987 -7.059 -1.691 -0.463 C10 606 25 606 N12 N12 N 0 1 N N N 39.892 9.231 56.048 -7.617 -0.514 -0.022 N12 606 26 606 N11 N11 N 0 1 N N N 40.821 7.229 56.720 -7.822 -2.638 -0.932 N11 606 27 606 H29 H29 H 0 1 N N N 34.876 17.896 63.856 6.790 1.294 0.916 H29 606 28 606 H30 H30 H 0 1 N N N 36.227 19.510 65.203 8.941 1.092 -0.265 H30 606 29 606 H31 H31 H 0 1 N N N 37.901 20.985 64.073 9.602 -1.061 -1.260 H31 606 30 606 H32 H32 H 0 1 N N N 38.219 20.851 61.599 8.110 -3.011 -1.077 H32 606 31 606 H33 H33 H 0 1 N N N 36.867 19.240 60.251 5.957 -2.809 0.101 H33 606 32 606 H271 1H27 H 0 0 N N N 33.898 17.527 61.461 4.659 -1.579 1.743 H271 606 33 606 H272 2H27 H 0 0 N N N 35.024 17.775 60.063 5.006 0.133 2.083 H272 606 34 606 H261 1H26 H 0 0 N N N 36.516 16.018 60.993 4.098 0.757 -0.139 H261 606 35 606 H262 2H26 H 0 0 N N N 35.305 15.733 62.312 3.751 -0.955 -0.478 H262 606 36 606 H251 1H25 H 0 0 N N N 33.605 15.169 60.587 2.234 -1.036 1.482 H251 606 37 606 H252 2H25 H 0 0 N N N 34.883 15.360 59.313 2.582 0.676 1.821 H252 606 38 606 HO35 HO35 H 0 0 N N N 35.000 12.125 62.169 1.560 2.577 -0.018 HO35 606 39 606 H231 1H23 H 0 0 N N N 37.021 13.555 59.041 -0.594 -0.548 1.147 H231 606 40 606 H232 2H23 H 0 0 N N N 37.471 14.169 60.674 -0.422 1.195 1.466 H232 606 41 606 H1 H1 H 0 1 N N N 36.871 11.241 60.160 -1.350 0.128 -1.225 H1 606 42 606 HO13 HO13 H 0 0 N N N 38.504 12.692 63.493 -2.323 3.623 -1.762 HO13 606 43 606 H8 H8 H 0 1 N N N 38.471 9.728 59.243 -3.314 -1.073 -1.243 H8 606 44 606 H4 H4 H 0 1 N N N 39.678 13.831 59.953 -2.664 1.738 1.896 H4 606 45 606 H5 H5 H 0 1 N N N 41.886 13.357 58.886 -4.852 1.169 2.868 H5 606 46 606 H6 H6 H 0 1 N N N 42.392 11.074 58.011 -6.280 -0.520 1.787 H6 606 47 606 HN9 HN9 H 0 1 N N N 41.252 8.405 58.854 -5.294 -2.661 -0.800 HN9 606 48 606 H121 1H12 H 0 0 N N N 39.750 8.698 55.214 -7.050 0.248 0.173 H121 606 49 606 H122 2H12 H 0 0 N N N 39.626 10.188 56.163 -8.578 -0.447 0.095 H122 606 50 606 HN11 HN11 H 0 0 N N N 41.263 6.807 57.512 -7.429 -3.468 -1.243 HN11 606 51 # 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 606 C29 C28 SING Y N 1 606 C29 C30 DOUB Y N 2 606 C29 H29 SING N N 3 606 C30 C31 SING Y N 4 606 C30 H30 SING N N 5 606 C31 C32 DOUB Y N 6 606 C31 H31 SING N N 7 606 C32 C33 SING Y N 8 606 C32 H32 SING N N 9 606 C33 C28 DOUB Y N 10 606 C33 H33 SING N N 11 606 C28 C27 SING N N 12 606 C27 C26 SING N N 13 606 C27 H271 SING N N 14 606 C27 H272 SING N N 15 606 C26 C25 SING N N 16 606 C26 H261 SING N N 17 606 C26 H262 SING N N 18 606 C25 P24 SING N N 19 606 C25 H251 SING N N 20 606 C25 H252 SING N N 21 606 P24 O34 DOUB N N 22 606 P24 C23 SING N N 23 606 P24 O35 SING N N 24 606 O35 HO35 SING N N 25 606 C23 C1 SING N N 26 606 C23 H231 SING N N 27 606 C23 H232 SING N N 28 606 C1 C3 SING N N 29 606 C1 C2 SING N N 30 606 C1 H1 SING N N 31 606 C2 O14 DOUB N N 32 606 C2 O13 SING N N 33 606 O13 HO13 SING N N 34 606 C3 C8 DOUB Y N 35 606 C3 C4 SING Y N 36 606 C8 C7 SING Y N 37 606 C8 H8 SING N N 38 606 C4 C5 DOUB Y N 39 606 C4 H4 SING N N 40 606 C5 C6 SING Y N 41 606 C5 H5 SING N N 42 606 C6 C7 DOUB Y N 43 606 C6 H6 SING N N 44 606 C7 N9 SING N N 45 606 N9 C10 SING N N 46 606 N9 HN9 SING N N 47 606 C10 N12 SING N N 48 606 C10 N11 DOUB N N 49 606 N12 H121 SING N N 50 606 N12 H122 SING N N 51 606 N11 HN11 SING N N 52 # 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 606 SMILES ACDLabs 10.04 "O=C(O)C(c1cc(NC(=[N@H])N)ccc1)CP(=O)(O)CCCc2ccccc2" 606 SMILES_CANONICAL CACTVS 3.341 "NC(=N)Nc1cccc(c1)[C@H](C[P@](O)(=O)CCCc2ccccc2)C(O)=O" 606 SMILES CACTVS 3.341 "NC(=N)Nc1cccc(c1)[CH](C[P](O)(=O)CCCc2ccccc2)C(O)=O" 606 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(/N)\Nc1cccc(c1)[C@H](C[P@](=O)(CCCc2ccccc2)O)C(=O)O" 606 SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(N)Nc1cccc(c1)C(CP(=O)(CCCc2ccccc2)O)C(=O)O" 606 InChI InChI 1.03 "InChI=1S/C19H24N3O4P/c20-19(21)22-16-10-4-9-15(12-16)17(18(23)24)13-27(25,26)11-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-10,12,17H,5,8,11,13H2,(H,23,24)(H,25,26)(H4,20,21,22)/t17-/m0/s1" 606 InChIKey InChI 1.03 HFRHWTYCVGKGIE-KRWDZBQOSA-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 606 "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-(3-carbamimidamidophenyl)-3-[(S)-hydroxy(3-phenylpropyl)phosphoryl]propanoic acid" 606 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-(3-carbamimidamidophenyl)-3-(hydroxy-(3-phenylpropyl)phosphoryl)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 606 "Create component" 2007-04-20 RCSB 606 "Modify descriptor" 2011-06-04 RCSB #