data_632 # _chem_comp.id 632 _chem_comp.name "2-(5-BENZYLAMINO-2-METHYLSULFANYL-6-OXO-6H-PYRIMIDIN-1-YL)-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-ACETAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H28 N8 O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-06-03 _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 528.650 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 632 _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 1ZTJ _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 632 CX CX C 0 1 N N N 9.545 71.743 85.459 -2.202 2.322 0.593 CX 632 1 632 CY CY C 0 1 N N S 9.511 72.189 83.973 -2.664 0.932 0.240 CY 632 2 632 CZ CZ C 0 1 Y N N 8.187 71.876 86.149 -2.606 3.460 -0.235 CZ 632 3 632 OX OX O 0 1 N N N 9.943 70.372 85.531 -1.496 2.499 1.564 OX 632 4 632 N5 N5 N 0 1 N N N 9.533 73.647 83.903 -1.862 -0.050 0.975 N5 632 5 632 C6 C6 C 0 1 N N N 10.750 71.754 83.192 -4.137 0.772 0.619 C6 632 6 632 C7 C7 C 0 1 N N N 10.692 72.224 81.744 -4.639 -0.595 0.148 C7 632 7 632 C8 C8 C 0 1 N N N 11.924 71.826 80.977 -6.113 -0.754 0.526 C8 632 8 632 N9 N9 N 0 1 N N N 11.719 72.029 79.561 -6.594 -2.063 0.075 N9 632 9 632 C10 C10 C 0 1 N N N 12.636 71.611 78.581 -7.898 -2.433 0.305 C10 632 10 632 N11 N11 N 0 1 N N N 13.866 71.351 78.847 -8.751 -1.575 0.958 N11 632 11 632 N12 N12 N 0 1 N N N 12.180 71.478 77.260 -8.326 -3.597 -0.096 N12 632 12 632 C13 C13 C 0 1 N N N 8.478 74.399 83.638 -0.676 -0.457 0.480 C13 632 13 632 O14 O14 O 0 1 N N N 7.348 73.924 83.427 -0.273 -0.011 -0.573 O14 632 14 632 C15 C15 C 0 1 N N N 8.720 75.910 83.581 0.149 -1.467 1.236 C15 632 15 632 C16 C16 C 0 1 Y N N 8.393 79.775 75.342 9.181 1.808 0.574 C16 632 16 632 C17 C17 C 0 1 Y N N 8.894 79.543 76.640 8.332 2.143 -0.464 C17 632 17 632 C18 C18 C 0 1 Y N N 8.200 78.688 77.539 7.320 1.278 -0.836 C18 632 18 632 C19 C19 C 0 1 Y N N 6.991 78.057 77.137 7.151 0.082 -0.164 C19 632 19 632 C20 C20 C 0 1 Y N N 6.500 78.299 75.849 8.000 -0.254 0.874 C20 632 20 632 C21 C21 C 0 1 Y N N 7.195 79.156 74.950 9.015 0.609 1.243 C21 632 21 632 C22 C22 C 0 1 N N N 6.227 77.143 78.035 6.044 -0.858 -0.567 C22 632 22 632 N23 N23 N 0 1 N N N 7.049 76.432 78.977 4.835 -0.546 0.199 N23 632 23 632 C24 C24 C 0 1 N N N 6.918 76.720 80.368 3.661 -1.294 -0.004 C24 632 24 632 C25 C25 C 0 1 N N N 5.876 77.510 80.922 3.636 -2.315 -0.913 C25 632 25 632 N26 N26 N 0 1 N N N 5.755 77.773 82.237 2.518 -3.018 -1.097 N26 632 26 632 C27 C27 C 0 1 N N N 6.686 77.250 83.071 1.421 -2.751 -0.419 C27 632 27 632 N28 N28 N 0 1 N N N 7.741 76.468 82.646 1.383 -1.742 0.496 N28 632 28 632 C29 C29 C 0 1 N N N 7.847 76.217 81.290 2.489 -1.003 0.726 C29 632 29 632 O30 O30 O 0 1 N N N 8.766 75.520 80.815 2.474 -0.098 1.545 O30 632 30 632 S31 S31 S 0 1 N N N 6.445 77.650 84.755 -0.027 -3.714 -0.704 S31 632 31 632 C32 C32 C 0 1 N N N 5.952 76.173 85.687 0.594 -4.847 -1.971 C32 632 32 632 N33 N33 N 0 1 Y N N 7.960 72.845 86.952 -3.361 3.479 -1.330 N33 632 33 632 C34 C34 C 0 1 Y N N 6.633 72.740 87.464 -3.612 4.610 -1.928 C34 632 34 632 C35 C35 C 0 1 Y N N 5.959 71.635 86.962 -3.087 5.771 -1.434 C35 632 35 632 S36 S36 S 0 1 Y N N 6.929 70.750 85.891 -2.210 5.192 -0.051 S36 632 36 632 HY HY H 0 1 N N N 8.605 71.733 83.547 -2.544 0.770 -0.831 HY 632 37 632 HN5 HN5 H 0 1 N N N 10.405 74.108 84.067 -2.184 -0.407 1.817 HN5 632 38 632 H61 1H6 H 0 1 N N N 10.794 70.655 83.197 -4.245 0.845 1.701 H61 632 39 632 H62 2H6 H 0 1 N N N 11.641 72.188 83.670 -4.722 1.558 0.141 H62 632 40 632 H71 1H7 H 0 1 N N N 10.627 73.322 81.742 -4.532 -0.668 -0.934 H71 632 41 632 H72 2H7 H 0 1 N N N 9.814 71.770 81.261 -4.055 -1.381 0.625 H72 632 42 632 H81 1H8 H 0 1 N N N 12.133 70.762 81.160 -6.221 -0.681 1.608 H81 632 43 632 H82 2H8 H 0 1 N N N 12.773 72.440 81.312 -6.698 0.032 0.049 H82 632 44 632 HN9 HN9 H 0 1 N N N 10.883 72.490 79.263 -5.992 -2.668 -0.386 HN9 632 45 632 H111 1H11 H 0 0 N N N 14.277 71.420 79.756 -9.671 -1.836 1.121 H111 632 46 632 H112 2H11 H 0 0 N N N 14.356 71.070 78.022 -8.433 -0.708 1.257 H112 632 47 632 H12 H12 H 0 1 N N N 11.210 71.711 77.194 -9.246 -3.858 0.067 H12 632 48 632 H151 1H15 H 0 0 N N N 9.746 76.129 83.249 -0.420 -2.390 1.349 H151 632 49 632 H152 2H15 H 0 0 N N N 8.590 76.355 84.579 0.396 -1.070 2.221 H152 632 50 632 H16 H16 H 0 1 N N N 8.924 80.421 74.658 9.973 2.482 0.864 H16 632 51 632 H17 H17 H 0 1 N N N 9.812 80.018 76.953 8.462 3.079 -0.986 H17 632 52 632 H18 H18 H 0 1 N N N 8.592 78.517 78.531 6.657 1.540 -1.648 H18 632 53 632 H20 H20 H 0 1 N N N 5.581 77.829 75.533 7.870 -1.190 1.396 H20 632 54 632 H21 H21 H 0 1 N N N 6.799 79.331 73.961 9.678 0.347 2.055 H21 632 55 632 H221 1H22 H 0 0 N N N 5.746 76.390 77.394 6.348 -1.885 -0.363 H221 632 56 632 H222 2H22 H 0 0 N N N 5.505 77.748 78.602 5.840 -0.744 -1.631 H222 632 57 632 H23 H23 H 0 1 N N N 6.829 75.463 78.868 4.843 0.177 0.845 H23 632 58 632 H25 H25 H 0 1 N N N 5.138 77.924 80.250 4.522 -2.554 -1.482 H25 632 59 632 H321 1H32 H 0 0 N N N 4.988 76.358 86.183 1.432 -5.417 -1.570 H321 632 60 632 H322 2H32 H 0 0 N N N 6.717 75.945 86.444 -0.201 -5.531 -2.268 H322 632 61 632 H323 3H32 H 0 0 N N N 5.852 75.321 84.999 0.925 -4.277 -2.839 H323 632 62 632 H34 H34 H 0 1 N N N 6.201 73.441 88.163 -4.229 4.629 -2.814 H34 632 63 632 H35 H35 H 0 1 N N N 4.944 71.372 87.221 -3.191 6.780 -1.804 H35 632 64 # 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 632 CX CY SING N N 1 632 CX CZ SING N N 2 632 CX OX DOUB N N 3 632 CY N5 SING N N 4 632 CY C6 SING N N 5 632 CY HY SING N N 6 632 CZ N33 DOUB Y N 7 632 CZ S36 SING Y N 8 632 N5 C13 SING N N 9 632 N5 HN5 SING N N 10 632 C6 C7 SING N N 11 632 C6 H61 SING N N 12 632 C6 H62 SING N N 13 632 C7 C8 SING N N 14 632 C7 H71 SING N N 15 632 C7 H72 SING N N 16 632 C8 N9 SING N N 17 632 C8 H81 SING N N 18 632 C8 H82 SING N N 19 632 N9 C10 SING N N 20 632 N9 HN9 SING N N 21 632 C10 N11 SING N N 22 632 C10 N12 DOUB N N 23 632 N11 H111 SING N N 24 632 N11 H112 SING N N 25 632 N12 H12 SING N N 26 632 C13 O14 DOUB N N 27 632 C13 C15 SING N N 28 632 C15 N28 SING N N 29 632 C15 H151 SING N N 30 632 C15 H152 SING N N 31 632 C16 C17 SING Y N 32 632 C16 C21 DOUB Y N 33 632 C16 H16 SING N N 34 632 C17 C18 DOUB Y N 35 632 C17 H17 SING N N 36 632 C18 C19 SING Y N 37 632 C18 H18 SING N N 38 632 C19 C20 DOUB Y N 39 632 C19 C22 SING N N 40 632 C20 C21 SING Y N 41 632 C20 H20 SING N N 42 632 C21 H21 SING N N 43 632 C22 N23 SING N N 44 632 C22 H221 SING N N 45 632 C22 H222 SING N N 46 632 N23 C24 SING N N 47 632 N23 H23 SING N N 48 632 C24 C25 DOUB N N 49 632 C24 C29 SING N N 50 632 C25 N26 SING N N 51 632 C25 H25 SING N N 52 632 N26 C27 DOUB N N 53 632 C27 N28 SING N N 54 632 C27 S31 SING N N 55 632 N28 C29 SING N N 56 632 C29 O30 DOUB N N 57 632 S31 C32 SING N N 58 632 C32 H321 SING N N 59 632 C32 H322 SING N N 60 632 C32 H323 SING N N 61 632 N33 C34 SING Y N 62 632 C34 C35 DOUB Y N 63 632 C34 H34 SING N N 64 632 C35 S36 SING Y N 65 632 C35 H35 SING N N 66 # 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 632 SMILES ACDLabs 10.04 "O=C(c1nccs1)C(NC(=O)CN3C(SC)=NC=C(NCc2ccccc2)C3=O)CCCNC(=[N@H])N" 632 SMILES_CANONICAL CACTVS 3.341 "CSC1=NC=C(NCc2ccccc2)C(=O)N1CC(=O)N[C@@H](CCCNC(N)=N)C(=O)c3sccn3" 632 SMILES CACTVS 3.341 "CSC1=NC=C(NCc2ccccc2)C(=O)N1CC(=O)N[CH](CCCNC(N)=N)C(=O)c3sccn3" 632 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(/N)\NCCC[C@@H](C(=O)c1nccs1)NC(=O)CN2C(=O)C(=CN=C2SC)NCc3ccccc3" 632 SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(N)NCCCC(C(=O)c1nccs1)NC(=O)CN2C(=O)C(=CN=C2SC)NCc3ccccc3" 632 InChI InChI 1.03 "InChI=1S/C23H28N8O3S2/c1-35-23-29-13-17(28-12-15-6-3-2-4-7-15)21(34)31(23)14-18(32)30-16(8-5-9-27-22(24)25)19(33)20-26-10-11-36-20/h2-4,6-7,10-11,13,16,28H,5,8-9,12,14H2,1H3,(H,30,32)(H4,24,25,27)/t16-/m0/s1" 632 InChIKey InChI 1.03 NSVPIISNZVMCCY-INIZCTEOSA-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 632 "SYSTEMATIC NAME" ACDLabs 10.04 "2-[5-(benzylamino)-2-(methylsulfanyl)-6-oxopyrimidin-1(6H)-yl]-N-[(1S)-4-carbamimidamido-1-(1,3-thiazol-2-ylcarbonyl)butyl]acetamide" 632 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2S)-5-carbamimidamido-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[2-methylsulfanyl-6-oxo-5-(phenylmethylamino)pyrimidin-1-yl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 632 "Create component" 2005-06-03 RCSB 632 "Modify descriptor" 2011-06-04 RCSB #