data_GQH # _chem_comp.id GQH _chem_comp.name "(2~{S})-~{N}-[(2~{S})-1-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-[[(2~{S})-2-azido-3-phenyl-propanoyl]amino]-4-methyl-pentanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H43 N7 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-03 _chem_comp.pdbx_modified_date 2019-01-25 _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 613.771 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GQH _chem_comp.pdbx_model_coordinates_details ? _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 6HTD _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 GQH C6 C1 C 0 1 N N S 58.855 -134.184 33.898 5.659 0.168 -0.335 C6 GQH 1 GQH C7 C2 C 0 1 N N N 60.133 -134.512 34.652 4.342 0.858 -0.583 C7 GQH 2 GQH C10 C3 C 0 1 N N N 61.654 -133.992 37.037 0.836 0.229 0.239 C10 GQH 3 GQH C13 C4 C 0 1 N N N 62.949 -135.593 39.939 -2.817 0.279 0.363 C13 GQH 4 GQH C15 C5 C 0 1 N N S 64.013 -135.136 42.100 -5.237 0.002 0.324 C15 GQH 5 GQH C17 C6 C 0 1 Y N N 64.604 -132.753 42.225 -5.719 -2.429 0.247 C17 GQH 6 GQH C20 C7 C 0 1 Y N N 65.554 -130.440 40.889 -4.836 -4.867 -0.714 C20 GQH 7 GQH C21 C8 C 0 1 N N N 66.046 -129.350 40.174 -4.355 -6.195 -1.238 C21 GQH 8 GQH C24 C9 C 0 1 Y N N 65.186 -132.831 40.940 -6.138 -2.877 -0.992 C24 GQH 9 GQH C26 C10 C 0 1 N N N 62.208 -136.528 43.236 -4.893 2.474 0.195 C26 GQH 10 GQH C28 C11 C 0 1 N N N 62.197 -139.482 42.394 -4.354 5.228 -0.053 C28 GQH 11 GQH C18 C12 C 0 1 Y N N 64.517 -131.486 42.822 -4.853 -3.198 1.002 C18 GQH 12 GQH C19 C13 C 0 1 Y N N 64.985 -130.339 42.168 -4.412 -4.417 0.522 C19 GQH 13 GQH N22 N1 N 0 1 N N N 66.172 -128.151 40.752 -5.278 -7.254 -0.810 N22 GQH 14 GQH C23 C14 C 0 1 Y N N 65.643 -131.690 40.289 -5.693 -4.093 -1.475 C23 GQH 15 GQH C16 C15 C 0 1 N N N 64.113 -133.833 42.964 -6.199 -1.100 0.770 C16 GQH 16 GQH C25 C16 C 0 1 N N N 63.717 -136.428 42.899 -5.790 1.364 0.748 C25 GQH 17 GQH S27 S1 S 0 1 N N N 61.575 -138.220 43.505 -5.549 4.088 0.698 S27 GQH 18 GQH O29 O1 O 0 1 N N N 60.067 -138.162 43.246 -6.811 4.279 0.074 O29 GQH 19 GQH O30 O2 O 0 1 N N N 61.849 -138.604 44.962 -5.450 4.196 2.112 O30 GQH 20 GQH N14 N2 N 0 1 N N N 62.956 -134.943 41.104 -3.929 -0.210 0.947 N14 GQH 21 GQH O31 O3 O 0 1 N N N 63.837 -136.350 39.530 -2.899 0.894 -0.678 O31 GQH 22 GQH C12 C17 C 0 1 N N S 61.713 -135.277 39.102 -1.471 0.061 1.005 C12 GQH 23 GQH C32 C18 C 0 1 N N N 60.720 -136.442 39.138 -1.462 0.690 2.400 C32 GQH 24 GQH N11 N3 N 0 1 N N N 62.153 -135.018 37.731 -0.431 0.684 0.182 N11 GQH 25 GQH O39 O4 O 0 1 N N N 60.731 -133.257 37.419 1.116 -0.697 0.971 O39 GQH 26 GQH C9 C19 C 0 1 N N S 62.207 -133.878 35.622 1.906 0.870 -0.607 C9 GQH 27 GQH C40 C20 C 0 1 N N N 63.315 -132.827 35.574 1.533 0.740 -2.086 C40 GQH 28 GQH C41 C21 C 0 1 N N N 63.926 -132.792 34.157 2.553 1.498 -2.938 C41 GQH 29 GQH C42 C22 C 0 1 N N N 64.855 -131.567 34.026 2.252 1.266 -4.420 C42 GQH 30 GQH C43 C23 C 0 1 N N N 64.681 -134.106 33.824 2.465 2.994 -2.628 C43 GQH 31 GQH N8 N4 N 0 1 N N N 61.028 -133.543 34.822 3.186 0.200 -0.367 N8 GQH 32 GQH O44 O5 O 0 1 N N N 60.323 -135.667 35.051 4.323 2.004 -0.977 O44 GQH 33 GQH N51 N5 N 0 1 N N N 58.980 -135.281 32.914 6.721 0.866 -1.066 N51 GQH 34 GQH N52 N6 N 1 1 N N N 58.541 -135.316 32.087 7.765 0.449 -1.073 N52 GQH 35 GQH N53 N7 N -1 1 N N N 58.033 -135.373 31.123 8.809 0.033 -1.081 N53 GQH 36 GQH C54 C24 C 0 1 N N N 57.747 -134.282 34.990 5.972 0.189 1.162 C54 GQH 37 GQH C55 C25 C 0 1 Y N N 56.416 -133.910 34.669 7.226 -0.605 1.425 C55 GQH 38 GQH C60 C26 C 0 1 Y N N 55.575 -133.464 35.709 8.459 0.018 1.394 C60 GQH 39 GQH C59 C27 C 0 1 Y N N 54.236 -133.103 35.479 9.608 -0.711 1.634 C59 GQH 40 GQH C58 C28 C 0 1 Y N N 53.694 -133.189 34.192 9.525 -2.064 1.905 C58 GQH 41 GQH C57 C29 C 0 1 Y N N 54.508 -133.643 33.151 8.292 -2.687 1.936 C57 GQH 42 GQH C56 C30 C 0 1 Y N N 55.844 -134.003 33.387 7.141 -1.957 1.702 C56 GQH 43 GQH H1 H1 H 0 1 N N N 58.886 -133.186 33.436 5.599 -0.864 -0.680 H1 GQH 44 GQH H2 H2 H 0 1 N N N 64.974 -135.270 41.582 -5.131 -0.025 -0.761 H2 GQH 45 GQH H3 H3 H 0 1 N N N 65.377 -129.213 39.311 -4.318 -6.165 -2.327 H3 GQH 46 GQH H4 H4 H 0 1 N N N 67.048 -129.634 39.820 -3.359 -6.401 -0.846 H4 GQH 47 GQH H5 H5 H 0 1 N N N 65.277 -133.792 40.455 -6.814 -2.276 -1.583 H5 GQH 48 GQH H6 H6 H 0 1 N N N 62.026 -135.948 44.153 -3.883 2.353 0.586 H6 GQH 49 GQH H7 H7 H 0 1 N N N 61.644 -136.083 42.403 -4.871 2.414 -0.893 H7 GQH 50 GQH H8 H8 H 0 1 N N N 61.747 -140.452 42.652 -4.348 5.087 -1.134 H8 GQH 51 GQH H9 H9 H 0 1 N N N 61.935 -139.220 41.358 -4.637 6.255 0.178 H9 GQH 52 GQH H10 H10 H 0 1 N N N 63.291 -139.548 42.490 -3.360 5.027 0.345 H10 GQH 53 GQH H11 H11 H 0 1 N N N 64.080 -131.393 43.805 -4.522 -2.846 1.968 H11 GQH 54 GQH H12 H12 H 0 1 N N N 64.908 -129.375 42.649 -3.742 -5.021 1.116 H12 GQH 55 GQH H13 H13 H 0 1 N N N 66.538 -127.498 40.089 -6.222 -7.053 -1.106 H13 GQH 56 GQH H14 H14 H 0 1 N N N 65.277 -127.838 41.069 -4.977 -8.156 -1.149 H14 GQH 57 GQH H16 H16 H 0 1 N N N 66.073 -131.777 39.302 -6.024 -4.445 -2.441 H16 GQH 58 GQH H17 H17 H 0 1 N N N 63.112 -133.579 43.342 -6.237 -1.131 1.859 H17 GQH 59 GQH H18 H18 H 0 1 N N N 64.788 -134.020 43.812 -7.195 -0.894 0.378 H18 GQH 60 GQH H19 H19 H 0 1 N N N 64.011 -137.300 42.297 -6.800 1.484 0.357 H19 GQH 61 GQH H20 H20 H 0 1 N N N 64.296 -136.415 43.834 -5.812 1.424 1.836 H20 GQH 62 GQH H21 H21 H 0 1 N N N 62.215 -134.302 41.304 -3.862 -0.702 1.781 H21 GQH 63 GQH H22 H22 H 0 1 N N N 61.224 -134.381 39.512 -1.276 -1.008 1.088 H22 GQH 64 GQH H23 H23 H 0 1 N N N 60.401 -136.621 40.176 -1.657 1.760 2.317 H23 GQH 65 GQH H24 H24 H 0 1 N N N 59.842 -136.195 38.523 -2.236 0.227 3.012 H24 GQH 66 GQH H25 H25 H 0 1 N N N 61.203 -137.347 38.741 -0.489 0.533 2.864 H25 GQH 67 GQH H26 H26 H 0 1 N N N 62.835 -135.616 37.309 -0.655 1.424 -0.403 H26 GQH 68 GQH H27 H27 H 0 1 N N N 62.614 -134.851 35.310 1.993 1.924 -0.346 H27 GQH 69 GQH H28 H28 H 0 1 N N N 64.096 -133.084 36.305 1.532 -0.312 -2.369 H28 GQH 70 GQH H29 H29 H 0 1 N N N 62.895 -131.840 35.817 0.540 1.161 -2.248 H29 GQH 71 GQH H30 H30 H 0 1 N N N 63.105 -132.678 33.433 3.556 1.138 -2.710 H30 GQH 72 GQH H31 H31 H 0 1 N N N 64.293 -130.653 34.268 1.249 1.626 -4.648 H31 GQH 73 GQH H32 H32 H 0 1 N N N 65.701 -131.672 34.722 2.979 1.806 -5.027 H32 GQH 74 GQH H33 H33 H 0 1 N N N 65.234 -131.503 32.995 2.314 0.200 -4.641 H33 GQH 75 GQH H34 H34 H 0 1 N N N 63.995 -134.960 33.926 2.680 3.159 -1.572 H34 GQH 76 GQH H35 H35 H 0 1 N N N 65.059 -134.060 32.792 3.192 3.534 -3.235 H35 GQH 77 GQH H36 H36 H 0 1 N N N 65.525 -134.230 34.518 1.462 3.354 -2.856 H36 GQH 78 GQH H37 H37 H 0 1 N N N 60.902 -132.634 34.424 3.202 -0.717 -0.051 H37 GQH 79 GQH H39 H39 H 0 1 N N N 57.715 -135.331 35.321 6.120 1.219 1.488 H39 GQH 80 GQH H40 H40 H 0 1 N N N 58.065 -133.643 35.827 5.141 -0.251 1.713 H40 GQH 81 GQH H41 H41 H 0 1 N N N 55.971 -133.398 36.712 8.524 1.075 1.181 H41 GQH 82 GQH H42 H42 H 0 1 N N N 53.623 -132.758 36.299 10.572 -0.223 1.609 H42 GQH 83 GQH H43 H43 H 0 1 N N N 52.667 -132.910 34.007 10.423 -2.633 2.092 H43 GQH 84 GQH H44 H44 H 0 1 N N N 54.104 -133.718 32.152 8.226 -3.743 2.153 H44 GQH 85 GQH H45 H45 H 0 1 N N N 56.447 -134.360 32.565 6.178 -2.444 1.726 H45 GQH 86 # 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 GQH N53 N52 DOUB N N 1 GQH N52 N51 DOUB N N 2 GQH N51 C6 SING N N 3 GQH C57 C56 DOUB Y N 4 GQH C57 C58 SING Y N 5 GQH C56 C55 SING Y N 6 GQH C43 C41 SING N N 7 GQH C6 C7 SING N N 8 GQH C6 C54 SING N N 9 GQH C42 C41 SING N N 10 GQH C41 C40 SING N N 11 GQH C58 C59 DOUB Y N 12 GQH C7 N8 SING N N 13 GQH C7 O44 DOUB N N 14 GQH C55 C54 SING N N 15 GQH C55 C60 DOUB Y N 16 GQH N8 C9 SING N N 17 GQH C59 C60 SING Y N 18 GQH C40 C9 SING N N 19 GQH C9 C10 SING N N 20 GQH C10 O39 DOUB N N 21 GQH C10 N11 SING N N 22 GQH N11 C12 SING N N 23 GQH C12 C32 SING N N 24 GQH C12 C13 SING N N 25 GQH O31 C13 DOUB N N 26 GQH C13 N14 SING N N 27 GQH C21 N22 SING N N 28 GQH C21 C20 SING N N 29 GQH C23 C20 DOUB Y N 30 GQH C23 C24 SING Y N 31 GQH C20 C19 SING Y N 32 GQH C24 C17 DOUB Y N 33 GQH N14 C15 SING N N 34 GQH C15 C25 SING N N 35 GQH C15 C16 SING N N 36 GQH C19 C18 DOUB Y N 37 GQH C17 C18 SING Y N 38 GQH C17 C16 SING N N 39 GQH C28 S27 SING N N 40 GQH C25 C26 SING N N 41 GQH C26 S27 SING N N 42 GQH O29 S27 DOUB N N 43 GQH S27 O30 DOUB N N 44 GQH C6 H1 SING N N 45 GQH C15 H2 SING N N 46 GQH C21 H3 SING N N 47 GQH C21 H4 SING N N 48 GQH C24 H5 SING N N 49 GQH C26 H6 SING N N 50 GQH C26 H7 SING N N 51 GQH C28 H8 SING N N 52 GQH C28 H9 SING N N 53 GQH C28 H10 SING N N 54 GQH C18 H11 SING N N 55 GQH C19 H12 SING N N 56 GQH N22 H13 SING N N 57 GQH N22 H14 SING N N 58 GQH C23 H16 SING N N 59 GQH C16 H17 SING N N 60 GQH C16 H18 SING N N 61 GQH C25 H19 SING N N 62 GQH C25 H20 SING N N 63 GQH N14 H21 SING N N 64 GQH C12 H22 SING N N 65 GQH C32 H23 SING N N 66 GQH C32 H24 SING N N 67 GQH C32 H25 SING N N 68 GQH N11 H26 SING N N 69 GQH C9 H27 SING N N 70 GQH C40 H28 SING N N 71 GQH C40 H29 SING N N 72 GQH C41 H30 SING N N 73 GQH C42 H31 SING N N 74 GQH C42 H32 SING N N 75 GQH C42 H33 SING N N 76 GQH C43 H34 SING N N 77 GQH C43 H35 SING N N 78 GQH C43 H36 SING N N 79 GQH N8 H37 SING N N 80 GQH C54 H39 SING N N 81 GQH C54 H40 SING N N 82 GQH C60 H41 SING N N 83 GQH C59 H42 SING N N 84 GQH C58 H43 SING N N 85 GQH C57 H44 SING N N 86 GQH C56 H45 SING N N 87 # 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 GQH InChI InChI 1.03 "InChI=1S/C30H43N7O5S/c1-20(2)16-26(35-30(40)27(36-37-32)18-22-8-6-5-7-9-22)29(39)33-21(3)28(38)34-25(14-15-43(4,41)42)17-23-10-12-24(19-31)13-11-23/h5-13,20-21,25-27H,14-19,31H2,1-4H3,(H,33,39)(H,34,38)(H,35,40)/t21-,25+,26-,27-/m0/s1" GQH InChIKey InChI 1.03 YICZFGYCCYPNLS-BECWTDFISA-N GQH SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](C)C(=O)N[C@H](CC[S](C)(=O)=O)Cc2ccc(CN)cc2" GQH SMILES CACTVS 3.385 "CC(C)C[CH](NC(=O)[CH](Cc1ccccc1)N=[N+]=[N-])C(=O)N[CH](C)C(=O)N[CH](CC[S](C)(=O)=O)Cc2ccc(CN)cc2" GQH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H](C(=O)N[C@H](CCS(=O)(=O)C)Cc1ccc(cc1)CN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N=[N+]=[N-]" GQH SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)CC(C(=O)NC(C)C(=O)NC(CCS(=O)(=O)C)Cc1ccc(cc1)CN)NC(=O)C(Cc2ccccc2)N=[N+]=[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 GQH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-~{N}-[(2~{S})-1-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-[[(2~{S})-2-azido-3-phenyl-propanoyl]amino]-4-methyl-pentanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GQH "Create component" 2018-10-03 EBI GQH "Initial release" 2019-01-30 RCSB #