data_0GE # _chem_comp.id 0GE _chem_comp.name "N-{[5-(dimethylamino)naphthalen-1-yl]sulfonyl}-L-alpha-glutamyl-N-[(2S,3S)-6-carbamimidamido-1-chloro-2-hydroxyhexan-3-yl]glycinamide" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H38 Cl N7 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1,5-DANSYL-GLU-GLY-ARG-CHLOROMETHYL KETONE, bound form" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-09-14 _chem_comp.pdbx_modified_date 2021-03-13 _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 628.141 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0GE _chem_comp.pdbx_model_coordinates_details "not provided" _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 1CVW _chem_comp.pdbx_subcomponent_list "ANS GLU GLY AR7 0QE" _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 0GE C11 C11 C 0 1 Y N N 1.351 37.124 29.975 -4.562 -0.269 -0.184 C1 ANS 1 0GE C21 C21 C 0 1 Y N N 0.363 37.170 29.004 -4.702 -0.615 -1.492 C2 ANS 2 0GE C3 C3 C 0 1 Y N N -0.759 37.996 29.200 -4.541 -1.936 -1.906 C3 ANS 3 0GE C4 C4 C 0 1 Y N N -0.843 38.805 30.339 -4.240 -2.918 -1.012 C4 ANS 4 0GE C4A C4A C 0 1 Y N N 0.144 38.716 31.355 -4.089 -2.598 0.346 C4A ANS 5 0GE C5 C5 C 0 1 Y N N 0.072 39.522 32.552 -3.778 -3.590 1.302 C5 ANS 6 0GE C6 C6 C 0 1 Y N N 1.010 39.319 33.592 -3.638 -3.233 2.626 C6 ANS 7 0GE C7 C7 C 0 1 Y N N 2.054 38.399 33.440 -3.801 -1.911 3.028 C7 ANS 8 0GE C8 C8 C 0 1 Y N N 2.203 37.694 32.243 -4.101 -0.934 2.128 C8 ANS 9 0GE C8A C8A C 0 1 Y N N 1.263 37.834 31.202 -4.252 -1.256 0.768 C8A ANS 10 0GE N3 N3 N 0 1 N N N -0.972 40.549 32.642 -3.614 -4.917 0.910 N ANS 11 0GE CM1 CM1 C 0 1 N N N -1.943 40.164 33.720 -2.266 -5.399 1.237 CM1 ANS 12 0GE CM2 CM2 C 0 1 N N N -0.349 41.866 33.014 -4.641 -5.775 1.515 CM2 ANS 13 0GE S S S 0 1 N N N 2.503 35.871 29.497 -4.763 1.410 0.315 S ANS 14 0GE O1S O1S O 0 1 N N N 2.655 34.960 30.595 -5.009 2.154 -0.870 O1S ANS 15 0GE O2S O2S O 0 1 N N N 2.193 35.361 28.185 -5.653 1.395 1.423 O2S ANS 16 0GE N N N 0 1 N N N 3.546 36.747 29.628 -3.301 1.927 0.896 N GLU 17 0GE CA CA C 0 1 N N S 4.027 37.561 28.503 -2.149 2.025 -0.003 CA GLU 18 0GE C C C 0 1 N N N 4.890 36.708 27.560 -1.064 1.091 0.467 C GLU 19 0GE O O O 0 1 N N N 5.829 36.017 27.983 -1.236 0.410 1.456 O GLU 20 0GE CB CB C 0 1 N N N 4.857 38.734 29.023 -1.621 3.461 -0.001 CB GLU 21 0GE CG CG C 0 1 N N N 4.401 40.078 28.454 -2.699 4.401 -0.544 CG GLU 22 0GE CD CD C 0 1 N N N 5.468 41.162 28.571 -2.196 5.821 -0.502 CD GLU 23 0GE OE1 OE1 O 0 1 N N N 5.823 41.591 29.733 -1.088 6.056 -0.081 OE1 GLU 24 0GE OE2 OE2 O 0 1 N N N 6.014 41.645 27.507 -2.978 6.823 -0.932 OE2 GLU 25 0GE N1 N1 N 0 1 N N N 4.541 36.787 26.289 0.098 1.012 -0.211 N GLY 26 0GE CA1 CA1 C 0 1 N N N 5.230 36.047 25.221 1.153 0.104 0.246 CA GLY 27 0GE C1 C1 C 0 1 N N N 6.664 36.553 25.069 2.339 0.205 -0.679 C GLY 28 0GE O1 O1 O 0 1 N N N 6.941 37.748 25.250 2.306 0.961 -1.627 O GLY 29 0GE N2 N2 N 0 1 N N N 7.540 35.661 24.707 3.435 -0.545 -0.453 N AR7 30 0GE CA2 CA2 C 0 1 N N S 8.954 36.012 24.643 4.588 -0.447 -1.352 CA AR7 31 0GE C2 C2 C 0 1 N N S 9.573 35.912 23.228 4.380 -1.375 -2.551 C AR7 32 0GE O2 O2 O 0 1 N N N 10.687 36.411 22.983 5.504 -1.279 -3.428 O AR7 33 0GE CB1 CB1 C 0 1 N N N 9.773 35.018 25.485 5.856 -0.859 -0.603 CB AR7 34 0GE CG1 CG1 C 0 1 N N N 9.464 35.112 26.971 6.133 0.142 0.521 CG AR7 35 0GE CD1 CD1 C 0 1 N N N 9.904 33.903 27.783 7.401 -0.270 1.270 CD AR7 36 0GE NE NE N 0 1 N N N 9.624 34.123 29.208 7.666 0.689 2.346 NE AR7 37 0GE CZ CZ C 0 1 N N N 10.048 33.328 30.191 8.761 0.523 3.160 CZ AR7 38 0GE NH1 NH1 N 0 1 N N N 10.774 32.251 29.908 9.564 -0.487 2.976 NH1 AR7 39 0GE NH2 NH2 N 0 1 N N N 9.753 33.611 31.462 9.009 1.423 4.170 NH2 AR7 40 0GE CM CM C 0 1 N N N 8.746 35.650 22.001 3.112 -0.963 -3.301 C1 0QE 41 0GE CL CL CL 0 0 N Y N 7.368 35.918 21.842 2.786 -2.143 -4.625 CL1 0QE 42 0GE H21 H21 H 0 1 N N N 0.454 36.577 28.106 -4.941 0.146 -2.221 H2 ANS 43 0GE H3 H3 H 0 1 N N N -1.556 38.006 28.471 -4.657 -2.184 -2.950 H3 ANS 44 0GE H4 H4 H 0 1 N N N -1.663 39.500 30.445 -4.119 -3.938 -1.347 H4 ANS 45 0GE H6 H6 H 0 1 N N N 0.920 39.879 34.511 -3.400 -3.989 3.360 H6 ANS 46 0GE H7 H7 H 0 1 N N N 2.747 38.233 34.251 -3.687 -1.655 4.071 H7 ANS 47 0GE H8 H8 H 0 1 N N N 3.048 37.034 32.114 -4.224 0.086 2.458 H8 ANS 48 0GE HM11 HM11 H 0 0 N N N -2.730 40.929 33.795 -2.106 -5.330 2.313 HM11 ANS 49 0GE HM12 HM12 H 0 0 N N N -2.397 39.193 33.474 -2.165 -6.438 0.921 HM12 ANS 50 0GE HM13 HM13 H 0 0 N N N -1.413 40.088 34.681 -1.526 -4.788 0.720 HM13 ANS 51 0GE HM21 HM21 H 0 0 N N N -1.131 42.636 33.082 -5.629 -5.437 1.199 HM21 ANS 52 0GE HM22 HM22 H 0 0 N N N 0.156 41.771 33.986 -4.490 -6.805 1.192 HM22 ANS 53 0GE HM23 HM23 H 0 0 N N N 0.384 42.155 32.246 -4.568 -5.719 2.601 HM23 ANS 54 0GE H H H 0 1 N N N 4.328 36.191 29.908 -3.208 2.164 1.832 H GLU 55 0GE HA HA H 0 1 N N N 3.156 37.944 27.951 -2.452 1.750 -1.013 HA GLU 56 0GE HB2 HB2 H 0 1 N N N 4.760 38.770 30.118 -1.365 3.752 1.018 HB2 GLU 57 0GE HB3 HB3 H 0 1 N N N 5.906 38.572 28.734 -0.734 3.523 -0.631 HB3 GLU 58 0GE HG2 HG2 H 0 1 N N N 4.162 39.941 27.389 -2.934 4.129 -1.573 HG2 GLU 59 0GE HG3 HG3 H 0 1 N N N 3.511 40.406 29.011 -3.597 4.316 0.068 HG3 GLU 60 0GE HE2 HE2 H 0 1 N N N 6.654 42.304 27.750 -2.611 7.717 -0.886 HE2 GLU 61 0GE H1 H1 H 0 1 N N N 3.773 37.377 26.041 0.236 1.556 -1.002 H GLY 62 0GE HA2 HA2 H 0 1 N N N 5.248 34.977 25.475 1.456 0.378 1.256 HA2 GLY 63 0GE HA3 HA3 H 0 1 N N N 4.692 36.194 24.273 0.777 -0.920 0.244 HA3 GLY 64 0GE H2 H2 H 0 1 N N N 7.243 34.735 24.473 3.462 -1.150 0.305 H AR7 65 0GE HA1 HA1 H 0 1 N N N 8.995 37.053 24.997 4.690 0.581 -1.702 HA AR7 66 0GE H37 H37 H 0 1 N N N 9.768 34.887 23.577 4.278 -2.402 -2.202 HF AR7 67 0GE H38 H38 H 0 1 N N N 10.910 36.257 22.073 6.345 -1.526 -3.019 H1 AR7 68 0GE HB21 HB21 H 0 0 N N N 9.537 33.999 25.145 5.720 -1.854 -0.178 HB1 AR7 69 0GE HB31 HB31 H 0 0 N N N 10.841 35.236 25.338 6.699 -0.872 -1.294 HB2 AR7 70 0GE HG21 HG21 H 0 0 N N N 9.987 35.994 27.369 6.269 1.137 0.095 HG1 AR7 71 0GE HG31 HG31 H 0 0 N N N 8.375 35.215 27.083 5.290 0.155 1.212 HG2 AR7 72 0GE HD2 HD2 H 0 1 N N N 9.354 33.015 27.438 7.265 -1.264 1.695 HD1 AR7 73 0GE HD3 HD3 H 0 1 N N N 10.984 33.747 27.645 8.244 -0.282 0.579 HD2 AR7 74 0GE HE HE H 0 1 N N N 9.079 34.923 29.458 7.069 1.441 2.484 HNE AR7 75 0GE HH1 HH1 H 0 1 N N N 11.031 31.746 30.732 10.336 -0.604 3.550 HN11 AR7 76 0GE HH21 HH21 H 0 0 N N N 10.078 33.014 32.196 8.412 2.175 4.307 HN21 AR7 77 0GE HH22 HH22 H 0 0 N N N 9.207 34.420 31.680 9.782 1.306 4.745 HN22 AR7 78 0GE HM1 HM1 H 0 1 N N N 9.229 36.253 21.218 2.269 -0.950 -2.610 H 0QE 79 0GE HM2 HM2 H 0 1 N N N 8.828 34.564 21.849 3.247 0.032 -3.726 HA 0QE 80 # # 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 0GE C11 C21 DOUB Y N 1 0GE C11 C8A SING Y N 2 0GE C11 S SING N N 3 0GE C21 C3 SING Y N 4 0GE C21 H21 SING N N 5 0GE C3 C4 DOUB Y N 6 0GE C3 H3 SING N N 7 0GE C4 C4A SING Y N 8 0GE C4 H4 SING N N 9 0GE C4A C5 DOUB Y N 10 0GE C4A C8A SING Y N 11 0GE C5 C6 SING Y N 12 0GE C5 N3 SING N N 13 0GE C6 C7 DOUB Y N 14 0GE C6 H6 SING N N 15 0GE C7 C8 SING Y N 16 0GE C7 H7 SING N N 17 0GE C8 C8A DOUB Y N 18 0GE C8 H8 SING N N 19 0GE N3 CM1 SING N N 20 0GE N3 CM2 SING N N 21 0GE CM1 HM11 SING N N 22 0GE CM1 HM12 SING N N 23 0GE CM1 HM13 SING N N 24 0GE CM2 HM21 SING N N 25 0GE CM2 HM22 SING N N 26 0GE CM2 HM23 SING N N 27 0GE S O1S DOUB N N 28 0GE S O2S DOUB N N 29 0GE N CA SING N N 30 0GE N H SING N N 31 0GE N S SING N N 32 0GE CA C SING N N 33 0GE CA CB SING N N 34 0GE CA HA SING N N 35 0GE C O DOUB N N 36 0GE C N1 SING N N 37 0GE CB CG SING N N 38 0GE CB HB2 SING N N 39 0GE CB HB3 SING N N 40 0GE CG CD SING N N 41 0GE CG HG2 SING N N 42 0GE CG HG3 SING N N 43 0GE CD OE1 DOUB N N 44 0GE CD OE2 SING N N 45 0GE OE2 HE2 SING N N 46 0GE N1 CA1 SING N N 47 0GE N1 H1 SING N N 48 0GE CA1 C1 SING N N 49 0GE CA1 HA2 SING N N 50 0GE CA1 HA3 SING N N 51 0GE C1 O1 DOUB N N 52 0GE C1 N2 SING N N 53 0GE N2 CA2 SING N N 54 0GE N2 H2 SING N N 55 0GE CA2 CB1 SING N N 56 0GE CA2 C2 SING N N 57 0GE CA2 HA1 SING N N 58 0GE CB1 CG1 SING N N 59 0GE CB1 HB21 SING N N 60 0GE CB1 HB31 SING N N 61 0GE CG1 CD1 SING N N 62 0GE CG1 HG21 SING N N 63 0GE CG1 HG31 SING N N 64 0GE CD1 NE SING N N 65 0GE CD1 HD2 SING N N 66 0GE CD1 HD3 SING N N 67 0GE NE CZ SING N N 68 0GE NE HE SING N N 69 0GE CZ NH1 DOUB N N 70 0GE CZ NH2 SING N N 71 0GE NH1 HH1 SING N N 72 0GE NH2 HH21 SING N N 73 0GE NH2 HH22 SING N N 74 0GE C2 O2 SING N N 75 0GE C2 CM SING N N 76 0GE CM HM1 SING N N 77 0GE CM HM2 SING N N 78 0GE CL CM SING N N 79 0GE C2 H37 SING N N 80 0GE O2 H38 SING N N 81 # # 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 0GE SMILES ACDLabs 12.01 "ClCC(O)C(NC(=O)CNC(=O)C(NS(=O)(=O)c2cccc1c(cccc12)N(C)C)CCC(=O)O)CCCNC(=[N@H])N" 0GE InChI InChI 1.03 "InChI=1S/C26H38ClN7O7S/c1-34(2)20-9-3-7-17-16(20)6-4-10-22(17)42(40,41)33-19(11-12-24(37)38)25(39)31-15-23(36)32-18(21(35)14-27)8-5-13-30-26(28)29/h3-4,6-7,9-10,18-19,21,33,35H,5,8,11-15H2,1-2H3,(H,31,39)(H,32,36)(H,37,38)(H4,28,29,30)/t18-,19-,21+/m0/s1" 0GE InChIKey InChI 1.03 AKFRXQNHCCSRJN-IRFCIJBXSA-N 0GE SMILES_CANONICAL CACTVS 3.370 "CN(C)c1cccc2c1cccc2[S](=O)(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)[C@H](O)CCl" 0GE SMILES CACTVS 3.370 "CN(C)c1cccc2c1cccc2[S](=O)(=O)N[CH](CCC(O)=O)C(=O)NCC(=O)N[CH](CCCNC(N)=N)[CH](O)CCl" 0GE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "[H]/N=C(\\N)/NCCCC(C(CCl)O)NC(=O)CNC(=O)C(CCC(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C" 0GE SMILES "OpenEye OEToolkits" 1.7.2 "CN(C)c1cccc2c1cccc2S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCNC(=N)N)C(CCl)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 0GE "SYSTEMATIC NAME" ACDLabs 12.01 "N-{[5-(dimethylamino)naphthalen-1-yl]sulfonyl}-L-alpha-glutamyl-N-[(2S,3S)-6-carbamimidamido-1-chloro-2-hydroxyhexan-3-yl]glycinamide" 0GE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "5-[[2-[(6-carbamimidamido-1-chloranyl-2-oxidanyl-hexan-3-yl)amino]-2-oxidanylidene-ethyl]amino]-4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-oxidanylidene-pentanoic 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 0GE "Create component" 2008-09-14 RCSB 0GE "Modify aromatic_flag" 2011-06-04 RCSB 0GE "Modify descriptor" 2011-06-04 RCSB 0GE "Other modification" 2011-08-06 RCSB 0GE "Other modification" 2011-09-27 RCSB 0GE "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 0GE _pdbx_chem_comp_synonyms.name "1,5-DANSYL-GLU-GLY-ARG-CHLOROMETHYL KETONE, bound form" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? 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