data_9BN # _chem_comp.id 9BN _chem_comp.name "(2~{S},4~{R})-1-[(2~{S})-2-[(1-ethanoylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H36 N4 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-05 _chem_comp.pdbx_modified_date 2017-09-15 _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 540.674 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9BN _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 5NVZ _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 9BN CAP C1 C 0 1 N N N 10.323 57.348 97.834 -7.686 1.409 2.322 CAP 9BN 1 9BN CAQ C2 C 0 1 N N N 10.019 58.353 96.718 -6.470 2.319 2.141 CAQ 9BN 2 9BN CBL C3 C 0 1 N N N 10.254 56.883 96.384 -7.011 1.519 0.953 CBL 9BN 3 9BN CAY C4 C 0 1 N N N 9.023 56.096 95.885 -7.741 2.280 -0.124 CAY 9BN 4 9BN OAF O1 O 0 1 N N N 9.152 55.150 95.103 -8.861 1.957 -0.437 OAF 9BN 5 9BN CAA C5 C 0 1 N N N 7.628 56.538 96.378 -7.072 3.443 -0.809 CAA 9BN 6 9BN CBA C6 C 0 1 N N N 11.583 56.503 95.678 -6.200 0.340 0.481 CBA 9BN 7 9BN OAH O2 O 0 1 N N N 12.539 57.284 95.685 -6.712 -0.757 0.404 OAH 9BN 8 9BN NAW N1 N 0 1 N N N 11.590 55.297 95.079 -4.905 0.504 0.144 NAW 9BN 9 9BN CBI C7 C 0 1 N N S 12.715 54.760 94.298 -4.093 -0.656 -0.230 CBI 9BN 10 9BN CBK C8 C 0 1 N N N 13.006 53.289 94.733 -4.290 -0.960 -1.716 CBK 9BN 11 9BN CAE C9 C 0 1 N N N 11.753 52.396 94.712 -5.758 -1.300 -1.977 CAE 9BN 12 9BN CAC C10 C 0 1 N N N 13.525 53.307 96.173 -3.894 0.265 -2.543 CAC 9BN 13 9BN CAD C11 C 0 1 N N N 14.072 52.628 93.824 -3.412 -2.149 -2.114 CAD 9BN 14 9BN CBB C12 C 0 1 N N N 12.310 54.843 92.792 -2.639 -0.358 0.034 CBB 9BN 15 9BN OAI O3 O 0 1 N N N 11.127 54.677 92.465 -2.216 0.769 -0.112 OAI 9BN 16 9BN N N2 N 0 1 N N N 13.294 55.072 91.881 -1.811 -1.343 0.433 N 9BN 17 9BN CD2 C13 C 0 1 N N N 14.764 55.348 92.048 -2.170 -2.766 0.566 CD2 9BN 18 9BN CG C14 C 0 1 N N R 15.117 56.234 90.878 -1.158 -3.336 1.592 CG 9BN 19 9BN OD1 O4 O 0 1 N N N 14.715 57.589 91.129 -1.561 -3.037 2.930 OD1 9BN 20 9BN CB C15 C 0 1 N N N 14.286 55.675 89.759 0.135 -2.565 1.215 CB 9BN 21 9BN CA C16 C 0 1 N N S 12.988 55.188 90.417 -0.397 -1.177 0.800 CA 9BN 22 9BN C C17 C 0 1 N N N 12.632 53.968 89.831 0.388 -0.658 -0.377 C 9BN 23 9BN O O5 O 0 1 N N N 13.133 52.924 90.242 -0.173 -0.433 -1.428 O 9BN 24 9BN NAV N3 N 0 1 N N N 11.794 54.068 88.761 1.714 -0.444 -0.261 NAV 9BN 25 9BN CAR C18 C 0 1 N N N 11.324 52.919 87.945 2.477 0.061 -1.405 CAR 9BN 26 9BN CBC C19 C 0 1 Y N N 12.094 52.722 86.766 3.925 0.212 -1.016 CBC 9BN 27 9BN CAK C20 C 0 1 Y N N 12.074 51.477 86.127 4.800 -0.846 -1.193 CAK 9BN 28 9BN CAM C21 C 0 1 Y N N 12.833 51.255 84.972 6.127 -0.714 -0.838 CAM 9BN 29 9BN CAL C22 C 0 1 Y N N 12.892 53.733 86.203 4.376 1.409 -0.489 CAL 9BN 30 9BN CAN C23 C 0 1 Y N N 13.645 53.506 85.042 5.700 1.554 -0.131 CAN 9BN 31 9BN CBE C24 C 0 1 Y N N 13.616 52.272 84.403 6.586 0.489 -0.301 CBE 9BN 32 9BN CBF C25 C 0 1 Y N N 14.350 52.071 83.294 8.007 0.637 0.081 CBF 9BN 33 9BN SAX S1 S 0 1 Y N N 15.990 52.478 83.103 9.399 0.185 -0.901 SAX 9BN 34 9BN CAO C26 C 0 1 Y N N 16.098 51.909 81.539 10.455 0.715 0.335 CAO 9BN 35 9BN NAU N4 N 0 1 Y N N 14.898 51.431 81.181 9.781 1.166 1.339 NAU 9BN 36 9BN CBD C27 C 0 1 Y N N 13.949 51.519 82.135 8.470 1.148 1.242 CBD 9BN 37 9BN CAB C28 C 0 1 N N N 12.538 51.003 81.858 7.561 1.644 2.338 CAB 9BN 38 9BN H1 H1 H 0 1 N N N 9.534 57.058 98.543 -7.544 0.484 2.881 H1 9BN 39 9BN H2 H2 H 0 1 N N N 11.291 57.381 98.356 -8.658 1.887 2.443 H2 9BN 40 9BN H3 H3 H 0 1 N N N 10.768 59.108 96.438 -6.641 3.395 2.142 H3 9BN 41 9BN H4 H4 H 0 1 N N N 9.011 58.784 96.625 -5.527 1.992 2.580 H4 9BN 42 9BN H5 H5 H 0 1 N N N 6.858 55.894 95.928 -6.043 3.527 -0.461 H5 9BN 43 9BN H6 H6 H 0 1 N N N 7.582 56.452 97.474 -7.079 3.282 -1.888 H6 9BN 44 9BN H7 H7 H 0 1 N N N 7.449 57.583 96.084 -7.611 4.361 -0.575 H7 9BN 45 9BN H8 H8 H 0 1 N N N 10.774 54.727 95.172 -4.512 1.390 0.148 H8 9BN 46 9BN H9 H9 H 0 1 N N N 13.617 55.368 94.461 -4.399 -1.520 0.361 H9 9BN 47 9BN H10 H10 H 0 1 N N N 10.975 52.840 95.350 -6.383 -0.453 -1.694 H10 9BN 48 9BN H11 H11 H 0 1 N N N 11.379 52.314 93.681 -5.898 -1.516 -3.037 H11 9BN 49 9BN H12 H12 H 0 1 N N N 12.010 51.395 95.089 -6.040 -2.172 -1.388 H12 9BN 50 9BN H13 H13 H 0 1 N N N 12.775 53.775 96.828 -2.848 0.507 -2.357 H13 9BN 51 9BN H14 H14 H 0 1 N N N 13.712 52.276 96.508 -4.034 0.049 -3.603 H14 9BN 52 9BN H15 H15 H 0 1 N N N 14.461 53.883 96.218 -4.519 1.112 -2.260 H15 9BN 53 9BN H16 H16 H 0 1 N N N 14.251 51.596 94.159 -3.742 -3.039 -1.579 H16 9BN 54 9BN H17 H17 H 0 1 N N N 13.713 52.619 92.784 -3.497 -2.319 -3.188 H17 9BN 55 9BN H18 H18 H 0 1 N N N 15.010 53.200 93.883 -2.374 -1.935 -1.861 H18 9BN 56 9BN H19 H19 H 0 1 N N N 15.342 54.412 92.015 -3.188 -2.867 0.942 H19 9BN 57 9BN H20 H20 H 0 1 N N N 14.957 55.865 93.000 -2.068 -3.275 -0.393 H20 9BN 58 9BN H21 H21 H 0 1 N N N 16.189 56.161 90.644 -1.026 -4.410 1.456 H21 9BN 59 9BN H22 H22 H 0 1 N N N 15.237 57.949 91.836 -2.414 -3.418 3.177 H22 9BN 60 9BN H23 H23 H 0 1 N N N 14.808 54.838 89.273 0.803 -2.482 2.072 H23 9BN 61 9BN H24 H24 H 0 1 N N N 14.070 56.455 89.014 0.637 -3.051 0.379 H24 9BN 62 9BN H25 H25 H 0 1 N N N 12.202 55.943 90.264 -0.315 -0.483 1.637 H25 9BN 63 9BN H26 H26 H 0 1 N N N 11.472 54.980 88.507 2.163 -0.624 0.580 H26 9BN 64 9BN H27 H27 H 0 1 N N N 10.279 53.100 87.655 2.395 -0.642 -2.235 H27 9BN 65 9BN H28 H28 H 0 1 N N N 11.382 52.007 88.558 2.080 1.029 -1.709 H28 9BN 66 9BN H29 H29 H 0 1 N N N 11.467 50.679 86.529 4.443 -1.776 -1.609 H29 9BN 67 9BN H30 H30 H 0 1 N N N 12.816 50.280 84.508 6.808 -1.540 -0.976 H30 9BN 68 9BN H31 H31 H 0 1 N N N 12.926 54.704 86.674 3.689 2.232 -0.357 H31 9BN 69 9BN H32 H32 H 0 1 N N N 14.256 54.301 84.639 6.050 2.489 0.280 H32 9BN 70 9BN H33 H33 H 0 1 N N N 16.983 51.923 80.921 11.533 0.676 0.283 H33 9BN 71 9BN H34 H34 H 0 1 N N N 12.489 50.599 80.836 7.285 2.680 2.139 H34 9BN 72 9BN H35 H35 H 0 1 N N N 12.290 50.210 82.578 6.662 1.029 2.371 H35 9BN 73 9BN H36 H36 H 0 1 N N N 11.819 51.829 81.960 8.079 1.583 3.295 H36 9BN 74 # 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 9BN NAU CAO DOUB Y N 1 9BN NAU CBD SING Y N 2 9BN CAO SAX SING Y N 3 9BN CAB CBD SING N N 4 9BN CBD CBF DOUB Y N 5 9BN SAX CBF SING Y N 6 9BN CBF CBE SING N N 7 9BN CBE CAM DOUB Y N 8 9BN CBE CAN SING Y N 9 9BN CAM CAK SING Y N 10 9BN CAN CAL DOUB Y N 11 9BN CAK CBC DOUB Y N 12 9BN CAL CBC SING Y N 13 9BN CBC CAR SING N N 14 9BN CAR NAV SING N N 15 9BN NAV C SING N N 16 9BN CB CA SING N N 17 9BN CB CG SING N N 18 9BN C O DOUB N N 19 9BN C CA SING N N 20 9BN CA N SING N N 21 9BN CG OD1 SING N N 22 9BN CG CD2 SING N N 23 9BN N CD2 SING N N 24 9BN N CBB SING N N 25 9BN OAI CBB DOUB N N 26 9BN CBB CBI SING N N 27 9BN CAD CBK SING N N 28 9BN CBI CBK SING N N 29 9BN CBI NAW SING N N 30 9BN CAE CBK SING N N 31 9BN CBK CAC SING N N 32 9BN NAW CBA SING N N 33 9BN OAF CAY DOUB N N 34 9BN CBA OAH DOUB N N 35 9BN CBA CBL SING N N 36 9BN CAY CAA SING N N 37 9BN CAY CBL SING N N 38 9BN CBL CAQ SING N N 39 9BN CBL CAP SING N N 40 9BN CAQ CAP SING N N 41 9BN CAP H1 SING N N 42 9BN CAP H2 SING N N 43 9BN CAQ H3 SING N N 44 9BN CAQ H4 SING N N 45 9BN CAA H5 SING N N 46 9BN CAA H6 SING N N 47 9BN CAA H7 SING N N 48 9BN NAW H8 SING N N 49 9BN CBI H9 SING N N 50 9BN CAE H10 SING N N 51 9BN CAE H11 SING N N 52 9BN CAE H12 SING N N 53 9BN CAC H13 SING N N 54 9BN CAC H14 SING N N 55 9BN CAC H15 SING N N 56 9BN CAD H16 SING N N 57 9BN CAD H17 SING N N 58 9BN CAD H18 SING N N 59 9BN CD2 H19 SING N N 60 9BN CD2 H20 SING N N 61 9BN CG H21 SING N N 62 9BN OD1 H22 SING N N 63 9BN CB H23 SING N N 64 9BN CB H24 SING N N 65 9BN CA H25 SING N N 66 9BN NAV H26 SING N N 67 9BN CAR H27 SING N N 68 9BN CAR H28 SING N N 69 9BN CAK H29 SING N N 70 9BN CAM H30 SING N N 71 9BN CAL H31 SING N N 72 9BN CAN H32 SING N N 73 9BN CAO H33 SING N N 74 9BN CAB H34 SING N N 75 9BN CAB H35 SING N N 76 9BN CAB H36 SING N N 77 # 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 9BN InChI InChI 1.03 "InChI=1S/C28H36N4O5S/c1-16-22(38-15-30-16)19-8-6-18(7-9-19)13-29-24(35)21-12-20(34)14-32(21)25(36)23(27(3,4)5)31-26(37)28(10-11-28)17(2)33/h6-9,15,20-21,23,34H,10-14H2,1-5H3,(H,29,35)(H,31,37)/t20-,21+,23-/m1/s1" 9BN InChIKey InChI 1.03 JNBFSDQPUBSKFV-FUPPJEDESA-N 9BN SMILES_CANONICAL CACTVS 3.385 "CC(=O)C1(CC1)C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc3ccc(cc3)c4scnc4C)C(C)(C)C" 9BN SMILES CACTVS 3.385 "CC(=O)C1(CC1)C(=O)N[CH](C(=O)N2C[CH](O)C[CH]2C(=O)NCc3ccc(cc3)c4scnc4C)C(C)(C)C" 9BN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)C4(CC4)C(=O)C)O" 9BN SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)C4(CC4)C(=O)C)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 9BN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S},4~{R})-1-[(2~{S})-2-[(1-ethanoylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9BN "Create component" 2017-05-05 RCSB 9BN "Initial release" 2017-09-20 RCSB #