data_2Z0 # _chem_comp.id 2Z0 _chem_comp.name ;N-{[5-(dimethylamino)naphthalen-2-yl]sulfonyl}-L-alpha-glutamyl-N-[(1S)-4-{[amino(iminio)methyl]amino}-1-(chloroacetyl) butyl]glycinamide ; _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H37 Cl N7 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms dansyl-Glu-Gly-Arg-chloromethyl-ketone _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2008-08-28 _chem_comp.pdbx_modified_date 2020-06-17 _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 627.133 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2Z0 _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 1bda _chem_comp.pdbx_subcomponent_list "DSY 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 2Z0 C1 C1 C 0 1 Y N N 13.395 53.086 36.425 4.737 0.404 1.718 C1 DSY 1 2Z0 C2 C2 C 0 1 Y N N 13.977 53.659 35.365 4.556 -0.214 0.519 C2 DSY 2 2Z0 C3 C3 C 0 1 Y N N 15.277 54.140 35.416 4.229 0.517 -0.622 C3 DSY 3 2Z0 C4 C4 C 0 1 Y N N 16.007 54.035 36.599 4.083 1.870 -0.569 C4 DSY 4 2Z0 C4A C4A C 0 1 Y N N 15.407 53.439 37.723 4.262 2.541 0.651 C4A DSY 5 2Z0 C5 C5 C 0 1 Y N N 16.066 53.294 38.946 4.119 3.942 0.743 C5 DSY 6 2Z0 C6 C6 C 0 1 Y N N 15.460 52.716 40.006 4.304 4.562 1.961 C6 DSY 7 2Z0 C7 C7 C 0 1 Y N N 14.174 52.250 39.894 4.630 3.822 3.094 C7 DSY 8 2Z0 C8 C8 C 0 1 Y N N 13.472 52.360 38.728 4.774 2.470 3.033 C8 DSY 9 2Z0 C8A C8A C 0 1 Y N N 14.079 52.957 37.623 4.594 1.799 1.811 C8A DSY 10 2Z0 N N N 0 1 N N N 17.418 53.729 39.236 3.794 4.692 -0.385 N DSY 11 2Z0 CM1 CM1 C 0 1 N N N 18.551 52.930 38.682 2.529 5.414 -0.191 CM1 DSY 12 2Z0 CM2 CM2 C 0 1 N N N 17.580 54.929 40.105 4.880 5.617 -0.733 CM2 DSY 13 2Z0 S S S 0 1 N N N 12.898 53.659 34.097 4.737 -1.963 0.407 S DSY 14 2Z0 O1S O1S O 0 1 N N N 11.408 53.753 34.708 5.043 -2.248 -0.951 O1S DSY 15 2Z0 O2S O2S O 0 1 N N N 13.195 54.875 33.118 5.572 -2.350 1.490 O3S DSY 16 2Z0 N1 N1 N 0 1 N N N 12.595 52.026 33.968 3.250 -2.630 0.701 N GLU 17 2Z0 CA CA C 0 1 N N S 13.411 51.532 32.882 2.143 -2.389 -0.227 CA GLU 18 2Z0 C C C 0 1 N N N 12.772 51.916 31.569 1.073 -1.585 0.465 C GLU 19 2Z0 O O O 0 1 N N N 11.543 52.020 31.468 1.221 -1.245 1.619 O GLU 20 2Z0 CB CB C 0 1 N N N 13.548 50.011 32.937 1.560 -3.728 -0.683 CB GLU 21 2Z0 CG CG C 0 1 N N N 14.398 49.509 34.067 2.605 -4.489 -1.501 CG GLU 22 2Z0 CD CD C 0 1 N N N 13.609 48.726 35.073 2.071 -5.852 -1.858 CD GLU 23 2Z0 OE1 OE1 O 0 1 N N N 12.925 49.375 35.895 0.966 -6.181 -1.495 OE1 GLU 24 2Z0 OE2 OE2 O 0 1 N N N 13.680 47.470 35.041 2.821 -6.699 -2.579 OE2 GLU 25 2Z0 N2 N2 N 0 1 N N N 13.615 52.191 30.583 -0.048 -1.242 -0.200 N GLY 26 2Z0 CA1 CA1 C 0 1 N N N 13.120 52.519 29.258 -1.088 -0.460 0.472 CA GLY 27 2Z0 C9 C9 C 0 1 N N N 12.592 51.242 28.624 -2.227 -0.212 -0.483 C GLY 28 2Z0 O1 O1 O 0 1 N N N 12.784 50.128 29.155 -2.175 -0.647 -1.614 O GLY 29 2Z0 O2 O2 O 0 1 N N N 11.560 48.994 24.783 -3.228 2.704 -1.517 O AR7 30 2Z0 N3 N3 N 0 1 N N N 11.924 51.397 27.491 -3.304 0.492 -0.081 N AR7 31 2Z0 CA2 CA2 C 0 1 N N S 11.366 50.252 26.809 -4.411 0.732 -1.009 CA AR7 32 2Z0 CC CC C 0 1 N N N 11.563 50.358 25.310 -4.109 1.948 -1.847 C AR7 33 2Z0 CB1 CB1 C 0 1 N N N 9.893 50.080 27.211 -5.699 0.965 -0.218 CB AR7 34 2Z0 CG1 CG1 C 0 1 N N N 9.635 49.809 28.701 -6.073 -0.313 0.536 CG AR7 35 2Z0 CD1 CD1 C 0 1 N N N 8.148 49.622 28.929 -7.361 -0.080 1.328 CD AR7 36 2Z0 NE NE N 0 1 N N N 7.801 49.281 30.308 -7.719 -1.304 2.049 NE AR7 37 2Z0 CZ CZ C 0 1 N N N 6.549 49.191 30.762 -8.842 -1.334 2.830 CZ AR7 38 2Z0 NH2 NH2 N 1 1 N N N 6.326 48.851 32.020 -9.167 -2.447 3.486 NH1 AR7 39 2Z0 NH1 NH1 N 0 1 N N N 5.516 49.414 29.956 -9.610 -0.250 2.934 NH2 AR7 40 2Z0 CE CE C 0 1 N N N 12.825 51.260 24.963 -4.908 2.219 -3.096 C1 0QE 41 2Z0 CL1 CL1 CL 0 0 N Y N 14.305 50.404 25.421 -4.313 3.735 -3.872 CL1 0QE 42 2Z0 H1 H1 H 0 1 N N N 12.382 52.720 36.346 4.986 -0.176 2.595 H1 DSY 43 2Z0 H3 H3 H 0 1 N N N 15.722 54.594 34.543 4.091 0.003 -1.561 H3 DSY 44 2Z0 H4 H4 H 0 1 N N N 17.020 54.406 36.652 3.830 2.423 -1.461 H4 DSY 45 2Z0 H6 H6 H 0 1 N N N 15.988 52.620 40.943 4.196 5.634 2.036 H6 DSY 46 2Z0 H7 H7 H 0 1 N N N 13.706 51.785 40.749 4.771 4.329 4.037 H7 DSY 47 2Z0 H8 H8 H 0 1 N N N 12.460 51.990 38.662 5.028 1.913 3.922 H8 DSY 48 2Z0 HM11 HM11 H 0 0 N N N 19.505 53.385 38.988 2.622 6.087 0.661 HM11 DSY 49 2Z0 HM12 HM12 H 0 0 N N N 18.496 51.901 39.066 2.299 5.991 -1.086 HM12 DSY 50 2Z0 HM13 HM13 H 0 0 N N N 18.487 52.916 37.584 1.728 4.699 -0.003 HM13 DSY 51 2Z0 HM21 HM21 H 0 0 N N N 18.651 55.143 40.240 5.788 5.050 -0.940 HM21 DSY 52 2Z0 HM22 HM22 H 0 0 N N N 17.090 55.793 39.632 4.600 6.190 -1.617 HM22 DSY 53 2Z0 HM23 HM23 H 0 0 N N N 17.118 54.737 41.085 5.059 6.298 0.100 HM23 DSY 54 2Z0 H H H 0 1 N N N 12.832 51.560 34.821 3.112 -3.179 1.489 H GLU 55 2Z0 HA HA H 0 1 N N N 14.413 51.977 32.974 2.509 -1.839 -1.094 HA GLU 56 2Z0 HB2 HB2 H 0 1 N N N 12.541 49.585 33.056 1.281 -4.319 0.190 HB2 GLU 57 2Z0 HB3 HB3 H 0 1 N N N 14.008 49.679 31.995 0.677 -3.550 -1.297 HB3 GLU 58 2Z0 HG2 HG2 H 0 1 N N N 15.180 48.856 33.652 2.826 -3.934 -2.413 HG2 GLU 59 2Z0 HG3 HG3 H 0 1 N N N 14.850 50.374 34.575 3.517 -4.598 -0.913 HG3 GLU 60 2Z0 HE2 HE2 H 0 1 N N N 13.139 47.104 35.731 2.435 -7.562 -2.783 HE2 GLU 61 2Z0 H2 H2 H 0 1 N N N 14.600 52.172 30.753 -0.166 -1.513 -1.124 H GLY 62 2Z0 HA2 HA2 H 0 1 N N N 12.313 53.263 29.332 -1.454 -1.010 1.339 HA2 GLY 63 2Z0 HA3 HA3 H 0 1 N N N 13.934 52.934 28.645 -0.673 0.494 0.797 HA3 GLY 64 2Z0 H5 H5 H 0 1 N N N 11.805 52.312 27.105 -3.345 0.839 0.824 H AR7 65 2Z0 HA1 HA1 H 0 1 N N N 11.902 49.343 27.118 -4.536 -0.135 -1.658 HA AR7 66 2Z0 HB21 HB21 H 0 0 N N N 9.369 51.011 26.950 -5.546 1.775 0.495 HB1 AR7 67 2Z0 HB31 HB31 H 0 0 N N N 9.495 49.224 26.647 -6.504 1.231 -0.903 HB2 AR7 68 2Z0 HG21 HG21 H 0 0 N N N 10.171 48.898 29.006 -6.226 -1.123 -0.177 HG1 AR7 69 2Z0 HG31 HG31 H 0 0 N N N 9.993 50.662 29.297 -5.269 -0.579 1.221 HG2 AR7 70 2Z0 HD2 HD2 H 0 1 N N N 7.643 50.565 28.673 -7.208 0.730 2.040 HD1 AR7 71 2Z0 HD3 HD3 H 0 1 N N N 7.803 48.805 28.279 -8.166 0.186 0.642 HD2 AR7 72 2Z0 HE HE H 0 1 N N N 8.547 49.104 30.950 -7.160 -2.093 1.973 HNE AR7 73 2Z0 HH21 HH21 H 0 0 N N N 5.388 48.764 32.356 -9.964 -2.468 4.040 HN11 AR7 74 2Z0 HH11 HH11 H 0 0 N N N 4.582 49.324 30.303 -9.373 0.560 2.457 HN21 AR7 75 2Z0 HH12 HH12 H 0 0 N N N 5.672 49.672 29.003 -10.406 -0.272 3.488 HN22 AR7 76 2Z0 HH22 HH22 H 0 0 N N N 7.095 48.681 32.636 -8.608 -3.235 3.410 HN12 AR7 77 2Z0 H11 H11 H 0 1 N N N 12.841 51.468 23.883 -4.792 1.387 -3.789 H 0QE 78 2Z0 H21 H21 H 0 1 N N N 12.762 52.207 25.518 -5.960 2.333 -2.837 HA 0QE 79 # # 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 2Z0 C1 C2 DOUB Y N 1 2Z0 C1 C8A SING Y N 2 2Z0 C1 H1 SING N N 3 2Z0 C2 C3 SING Y N 4 2Z0 C2 S SING N N 5 2Z0 C3 C4 DOUB Y N 6 2Z0 C3 H3 SING N N 7 2Z0 C4 C4A SING Y N 8 2Z0 C4 H4 SING N N 9 2Z0 C4A C5 DOUB Y N 10 2Z0 C4A C8A SING Y N 11 2Z0 C5 C6 SING Y N 12 2Z0 C5 N SING N N 13 2Z0 C6 C7 DOUB Y N 14 2Z0 C6 H6 SING N N 15 2Z0 C7 C8 SING Y N 16 2Z0 C7 H7 SING N N 17 2Z0 C8 C8A DOUB Y N 18 2Z0 C8 H8 SING N N 19 2Z0 N CM1 SING N N 20 2Z0 N CM2 SING N N 21 2Z0 CM1 HM11 SING N N 22 2Z0 CM1 HM12 SING N N 23 2Z0 CM1 HM13 SING N N 24 2Z0 CM2 HM21 SING N N 25 2Z0 CM2 HM22 SING N N 26 2Z0 CM2 HM23 SING N N 27 2Z0 S O1S DOUB N N 28 2Z0 S N1 SING N N 29 2Z0 S O2S DOUB N N 30 2Z0 N1 CA SING N N 31 2Z0 N1 H SING N N 32 2Z0 CA C SING N N 33 2Z0 CA CB SING N N 34 2Z0 CA HA SING N N 35 2Z0 C O DOUB N N 36 2Z0 C N2 SING N N 37 2Z0 CB CG SING N N 38 2Z0 CB HB2 SING N N 39 2Z0 CB HB3 SING N N 40 2Z0 CG CD SING N N 41 2Z0 CG HG2 SING N N 42 2Z0 CG HG3 SING N N 43 2Z0 CD OE1 DOUB N N 44 2Z0 CD OE2 SING N N 45 2Z0 OE2 HE2 SING N N 46 2Z0 N2 CA1 SING N N 47 2Z0 N2 H2 SING N N 48 2Z0 CA1 C9 SING N N 49 2Z0 CA1 HA2 SING N N 50 2Z0 CA1 HA3 SING N N 51 2Z0 C9 O1 DOUB N N 52 2Z0 C9 N3 SING N N 53 2Z0 N3 CA2 SING N N 54 2Z0 N3 H5 SING N N 55 2Z0 CA2 CC SING N N 56 2Z0 CA2 CB1 SING N N 57 2Z0 CA2 HA1 SING N N 58 2Z0 CC O2 DOUB N N 59 2Z0 CC CE SING N N 60 2Z0 CB1 CG1 SING N N 61 2Z0 CB1 HB21 SING N N 62 2Z0 CB1 HB31 SING N N 63 2Z0 CG1 CD1 SING N N 64 2Z0 CG1 HG21 SING N N 65 2Z0 CG1 HG31 SING N N 66 2Z0 CD1 NE SING N N 67 2Z0 CD1 HD2 SING N N 68 2Z0 CD1 HD3 SING N N 69 2Z0 NE CZ SING N N 70 2Z0 NE HE SING N N 71 2Z0 CZ NH1 SING N N 72 2Z0 CZ NH2 DOUB N N 73 2Z0 NH1 HH11 SING N N 74 2Z0 NH1 HH12 SING N N 75 2Z0 NH2 HH21 SING N N 76 2Z0 NH2 HH22 SING N N 77 2Z0 CE H11 SING N N 78 2Z0 CE H21 SING N N 79 2Z0 CL1 CE SING N N 80 # # 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 2Z0 SMILES ACDLabs 12.01 "ClCC(=O)C(NC(=O)CNC(=O)C(NS(=O)(=O)c2ccc1c(cccc1N(C)C)c2)CCC(=O)O)CCCNC(=[NH2+])\\N" 2Z0 InChI InChI 1.03 "InChI=1S/C26H36ClN7O7S/c1-34(2)21-7-3-5-16-13-17(8-9-18(16)21)42(40,41)33-20(10-11-24(37)38)25(39)31-15-23(36)32-19(22(35)14-27)6-4-12-30-26(28)29/h3,5,7-9,13,19-20,33H,4,6,10-12,14-15H2,1-2H3,(H,31,39)(H,32,36)(H,37,38)(H4,28,29,30)/p+1/t19-,20-/m0/s1" 2Z0 InChIKey InChI 1.03 VKQAIOBCWDJDIP-PMACEKPBSA-O 2Z0 SMILES_CANONICAL CACTVS 3.385 "CN(C)c1cccc2cc(ccc12)[S](=O)(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)CCl" 2Z0 SMILES CACTVS 3.385 "CN(C)c1cccc2cc(ccc12)[S](=O)(=O)N[CH](CCC(O)=O)C(=O)NCC(=O)N[CH](CCCNC(N)=[NH2+])C(=O)CCl" 2Z0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "CN(C)c1cccc2c1ccc(c2)S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)CCl" 2Z0 SMILES "OpenEye OEToolkits" 1.7.5 "CN(C)c1cccc2c1ccc(c2)S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCNC(=[NH2+])N)C(=O)CCl" # # 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 2Z0 "SYSTEMATIC NAME" ACDLabs 12.01 "N-{[5-(dimethylamino)naphthalen-2-yl]sulfonyl}-L-alpha-glutamyl-N-[(3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-oxohexan-3-yl]glycinamide" 2Z0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[azanyl-[[(4S)-6-chloro-4-[2-[[(2S)-2-[[5-(dimethylamino)naphthalen-2-yl]sulfonylamino]-5-hydroxy-5-oxo-pentanoyl]amino]ethanoylamino]-5-oxo-hexyl]amino]methylidene]azanium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2Z0 "Create component" 2008-08-28 RCSB 2Z0 "Other modification" 2011-01-18 RCSB 2Z0 "Modify descriptor" 2011-06-04 RCSB 2Z0 "Modify descriptor" 2012-01-05 RCSB 2Z0 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 2Z0 _pdbx_chem_comp_synonyms.name dansyl-Glu-Gly-Arg-chloromethyl-ketone _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##