data_C7J # _chem_comp.id C7J _chem_comp.name "(3R,3aS,4R,6aS)-4-chlorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H36 Cl N3 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-05 _chem_comp.pdbx_modified_date 2015-02-13 _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 582.109 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C7J _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 5AH7 _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 C7J CBN CBN C 0 1 N N S 7.562 26.227 7.064 -5.746 -0.165 -0.919 CBN C7J 1 C7J CBI CBI C 0 1 N N R 7.415 25.748 5.634 -5.236 -1.468 -0.274 CBI C7J 2 C7J CL CL CL 0 0 N N N 5.657 25.536 5.256 -6.367 -2.019 1.017 CL C7J 3 C7J CAT CAT C 0 1 N N N 8.054 26.861 4.824 -5.211 -2.481 -1.440 CAT C7J 4 C7J OAZ OAZ O 0 1 N N N 7.780 28.083 5.540 -5.063 -1.674 -2.625 OAZ C7J 5 C7J CBM CBM C 0 1 N N S 7.585 27.753 6.953 -5.900 -0.515 -2.426 CBM C7J 6 C7J OBA OBA O 0 1 N N N 8.721 28.200 7.747 -5.344 0.577 -3.171 OBA C7J 7 C7J CAU CAU C 0 1 N N N 9.157 27.058 8.522 -4.880 1.601 -2.278 CAU C7J 8 C7J CBK CBK C 0 1 N N R 8.940 25.894 7.586 -4.597 0.874 -0.939 CBK C7J 9 C7J OBB OBB O 0 1 N N N 9.876 26.024 6.514 -3.301 0.220 -0.962 OBB C7J 10 C7J CBC CBC C 0 1 N N N 10.521 24.880 6.149 -2.277 0.873 -0.380 CBC C7J 11 C7J OAD OAD O 0 1 N N N 10.294 23.805 6.707 -2.461 1.958 0.133 OAD C7J 12 C7J NAY NAY N 0 1 N N N 11.382 24.951 5.134 -1.047 0.321 -0.367 NAY C7J 13 C7J CBJ CBJ C 0 1 N N S 12.060 23.784 4.559 0.067 1.031 0.266 CBJ C7J 14 C7J CAV CAV C 0 1 N N N 11.638 23.658 3.086 0.076 0.730 1.766 CAV C7J 15 C7J CBE CBE C 0 1 Y N N 10.253 23.479 3.001 -1.168 1.297 2.399 CBE C7J 16 C7J CAN CAN C 0 1 Y N N 9.671 22.282 3.420 -2.312 0.525 2.487 CAN C7J 17 C7J CAL CAL C 0 1 Y N N 8.292 22.103 3.343 -3.453 1.044 3.068 CAL C7J 18 C7J CAK CAK C 0 1 Y N N 7.489 23.132 2.859 -3.451 2.336 3.562 CAK C7J 19 C7J CAM CAM C 0 1 Y N N 8.079 24.290 2.362 -2.308 3.107 3.475 CAM C7J 20 C7J CAO CAO C 0 1 Y N N 9.462 24.452 2.403 -1.165 2.586 2.898 CAO C7J 21 C7J CBH CBH C 0 1 N N R 13.573 24.017 4.678 1.386 0.567 -0.355 CBH C7J 22 C7J OAG OAG O 0 1 N N N 13.966 25.169 3.928 1.596 -0.814 -0.052 OAG C7J 23 C7J CAX CAX C 0 1 N N N 14.357 22.786 4.232 2.539 1.395 0.216 CAX C7J 24 C7J NBL NBL N 0 1 N N N 14.233 21.744 5.256 3.782 1.045 -0.475 NBL C7J 25 C7J CAW CAW C 0 1 N N N 15.505 21.502 5.952 3.948 1.374 -1.893 CAW C7J 26 C7J CBG CBG C 0 1 N N N 15.656 22.431 7.161 4.451 2.813 -2.027 CBG C7J 27 C7J CAB CAB C 0 1 N N N 16.501 21.738 8.235 5.850 2.924 -1.419 CAB C7J 28 C7J CAA CAA C 0 1 N N N 14.278 22.773 7.736 4.506 3.198 -3.507 CAA C7J 29 C7J SBO SBO S 0 1 N N N 13.598 20.386 4.618 4.998 0.278 0.345 SBO C7J 30 C7J OAE OAE O 0 1 N N N 12.405 20.774 3.746 6.167 0.413 -0.451 OAE C7J 31 C7J OAF OAF O 0 1 N N N 13.140 19.492 5.763 4.919 0.727 1.691 OAF C7J 32 C7J CBF CBF C 0 1 Y N N 14.804 19.541 3.664 4.608 -1.440 0.370 CBF C7J 33 C7J CAR CAR C 0 1 Y N N 14.919 19.779 2.299 4.941 -2.238 -0.709 CAR C7J 34 C7J CAP CAP C 0 1 Y N N 15.897 19.113 1.568 4.637 -3.585 -0.693 CAP C7J 35 C7J CBD CBD C 0 1 Y N N 16.802 18.278 2.212 3.996 -4.138 0.408 CBD C7J 36 C7J NAC NAC N 0 1 N N N 17.754 17.659 1.517 3.687 -5.500 0.428 NAC C7J 37 C7J CAQ CAQ C 0 1 Y N N 16.701 18.063 3.581 3.663 -3.333 1.490 CAQ C7J 38 C7J CAS CAS C 0 1 Y N N 15.700 18.695 4.303 3.975 -1.988 1.470 CAS C7J 39 C7J HBN HBN H 0 1 N N N 6.757 25.864 7.720 -6.666 0.205 -0.465 HBN C7J 40 C7J HBI HBI H 0 1 N N N 7.919 24.784 5.472 -4.234 -1.326 0.132 HBI C7J 41 C7J HBM HBM H 0 1 N N N 6.643 28.175 7.332 -6.938 -0.714 -2.691 HBM C7J 42 C7J HBK HBK H 0 1 N N N 8.977 24.922 8.100 -4.674 1.561 -0.096 HBK C7J 43 C7J HAT1 HAT1 H 0 0 N N N 9.139 26.700 4.744 -4.365 -3.160 -1.334 HAT1 C7J 44 C7J HAT2 HAT2 H 0 0 N N N 7.614 26.902 3.817 -6.146 -3.041 -1.475 HAT2 C7J 45 C7J HAU1 HAU1 H 0 0 N N N 10.219 27.150 8.795 -3.966 2.052 -2.664 HAU1 C7J 46 C7J HAU2 HAU2 H 0 0 N N N 8.552 26.947 9.434 -5.649 2.361 -2.141 HAU2 C7J 47 C7J HAY HAY H 0 1 N N N 11.577 25.850 4.742 -0.900 -0.546 -0.777 HAY C7J 48 C7J HBJ HBJ H 0 1 N N N 11.783 22.869 5.102 -0.050 2.103 0.111 HBJ C7J 49 C7J HAV1 HAV1 H 0 0 N N N 11.921 24.573 2.546 0.104 -0.348 1.921 HAV1 C7J 50 C7J HAV2 HAV2 H 0 0 N N N 12.146 22.793 2.634 0.956 1.186 2.223 HAV2 C7J 51 C7J HBH HBH H 0 1 N N N 13.799 24.190 5.741 1.345 0.699 -1.436 HBH C7J 52 C7J HAN HAN H 0 1 N N N 10.294 21.489 3.807 -2.313 -0.484 2.101 HAN C7J 53 C7J HAO HAO H 0 1 N N N 9.918 25.331 1.971 -0.270 3.188 2.833 HAO C7J 54 C7J HAL HAL H 0 1 N N N 7.848 21.170 3.657 -4.347 0.442 3.136 HAL C7J 55 C7J HAK HAK H 0 1 N N N 6.414 23.032 2.869 -4.344 2.742 4.015 HAK C7J 56 C7J HAM HAM H 0 1 N N N 7.460 25.069 1.941 -2.306 4.116 3.860 HAM C7J 57 C7J HAG HAG H 0 1 N N N 14.903 25.298 4.013 1.692 -0.999 0.893 HAG C7J 58 C7J HAX1 HAX1 H 0 0 N N N 13.952 22.416 3.279 2.329 2.455 0.074 HAX1 C7J 59 C7J HAX2 HAX2 H 0 0 N N N 15.417 23.051 4.102 2.644 1.186 1.281 HAX2 C7J 60 C7J HAW1 HAW1 H 0 0 N N N 15.534 20.457 6.295 4.672 0.693 -2.341 HAW1 C7J 61 C7J HAW2 HAW2 H 0 0 N N N 16.336 21.682 5.254 2.991 1.275 -2.404 HAW2 C7J 62 C7J HBG HBG H 0 1 N N N 16.158 23.358 6.846 3.772 3.485 -1.502 HBG C7J 63 C7J HAB1 HAB1 H 0 0 N N N 16.610 22.404 9.103 6.529 2.251 -1.944 HAB1 C7J 64 C7J HAB2 HAB2 H 0 0 N N N 16.005 20.807 8.547 6.208 3.949 -1.514 HAB2 C7J 65 C7J HAB3 HAB3 H 0 0 N N N 17.495 21.505 7.825 5.811 2.649 -0.365 HAB3 C7J 66 C7J HAA1 HAA1 H 0 0 N N N 14.397 23.440 8.603 3.509 3.120 -3.940 HAA1 C7J 67 C7J HAA2 HAA2 H 0 0 N N N 13.674 23.276 6.966 4.864 4.223 -3.602 HAA2 C7J 68 C7J HAA3 HAA3 H 0 0 N N N 13.773 21.848 8.052 5.185 2.526 -4.032 HAA3 C7J 69 C7J HAR HAR H 0 1 N N N 14.254 20.476 1.810 5.440 -1.808 -1.565 HAR C7J 70 C7J HAS HAS H 0 1 N N N 15.617 18.528 5.367 3.720 -1.362 2.313 HAS C7J 71 C7J HAP HAP H 0 1 N N N 15.953 19.245 0.498 4.897 -4.208 -1.536 HAP C7J 72 C7J HAC1 HAC1 H 0 0 N N N 18.311 17.104 2.135 3.921 -6.061 -0.328 HAC1 C7J 73 C7J HAC2 HAC2 H 0 0 N N N 17.333 17.070 0.827 3.239 -5.885 1.198 HAC2 C7J 74 C7J HAQ HAQ H 0 1 N N N 17.399 17.407 4.080 3.164 -3.759 2.348 HAQ C7J 75 # 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 C7J CBN CBI SING N N 1 C7J CBN CBM SING N N 2 C7J CBN CBK SING N N 3 C7J CBI CL SING N N 4 C7J CBI CAT SING N N 5 C7J CAT OAZ SING N N 6 C7J OAZ CBM SING N N 7 C7J CBM OBA SING N N 8 C7J OBA CAU SING N N 9 C7J CAU CBK SING N N 10 C7J CBK OBB SING N N 11 C7J OBB CBC SING N N 12 C7J CBC OAD DOUB N N 13 C7J CBC NAY SING N N 14 C7J NAY CBJ SING N N 15 C7J CBJ CAV SING N N 16 C7J CBJ CBH SING N N 17 C7J CAV CBE SING N N 18 C7J CBE CAN SING Y N 19 C7J CBE CAO DOUB Y N 20 C7J CAN CAL DOUB Y N 21 C7J CAL CAK SING Y N 22 C7J CAK CAM DOUB Y N 23 C7J CAM CAO SING Y N 24 C7J CBH OAG SING N N 25 C7J CBH CAX SING N N 26 C7J CAX NBL SING N N 27 C7J NBL CAW SING N N 28 C7J NBL SBO SING N N 29 C7J CAW CBG SING N N 30 C7J CBG CAB SING N N 31 C7J CBG CAA SING N N 32 C7J SBO OAE DOUB N N 33 C7J SBO OAF DOUB N N 34 C7J SBO CBF SING N N 35 C7J CBF CAR SING Y N 36 C7J CBF CAS DOUB Y N 37 C7J CAR CAP DOUB Y N 38 C7J CAP CBD SING Y N 39 C7J CBD NAC SING N N 40 C7J CBD CAQ DOUB Y N 41 C7J CAQ CAS SING Y N 42 C7J CBN HBN SING N N 43 C7J CBI HBI SING N N 44 C7J CBM HBM SING N N 45 C7J CBK HBK SING N N 46 C7J CAT HAT1 SING N N 47 C7J CAT HAT2 SING N N 48 C7J CAU HAU1 SING N N 49 C7J CAU HAU2 SING N N 50 C7J NAY HAY SING N N 51 C7J CBJ HBJ SING N N 52 C7J CAV HAV1 SING N N 53 C7J CAV HAV2 SING N N 54 C7J CBH HBH SING N N 55 C7J CAN HAN SING N N 56 C7J CAO HAO SING N N 57 C7J CAL HAL SING N N 58 C7J CAK HAK SING N N 59 C7J CAM HAM SING N N 60 C7J OAG HAG SING N N 61 C7J CAX HAX1 SING N N 62 C7J CAX HAX2 SING N N 63 C7J CAW HAW1 SING N N 64 C7J CAW HAW2 SING N N 65 C7J CBG HBG SING N N 66 C7J CAB HAB1 SING N N 67 C7J CAB HAB2 SING N N 68 C7J CAB HAB3 SING N N 69 C7J CAA HAA1 SING N N 70 C7J CAA HAA2 SING N N 71 C7J CAA HAA3 SING N N 72 C7J CAR HAR SING N N 73 C7J CAS HAS SING N N 74 C7J CAP HAP SING N N 75 C7J NAC HAC1 SING N N 76 C7J NAC HAC2 SING N N 77 C7J CAQ HAQ SING N N 78 # 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 C7J SMILES ACDLabs 12.01 "O=S(=O)(c1ccc(N)cc1)N(CC(C)C)CC(O)C(NC(=O)OC2C3C(Cl)COC3OC2)Cc4ccccc4" C7J InChI InChI 1.03 "InChI=1S/C27H36ClN3O7S/c1-17(2)13-31(39(34,35)20-10-8-19(29)9-11-20)14-23(32)22(12-18-6-4-3-5-7-18)30-27(33)38-24-16-37-26-25(24)21(28)15-36-26/h3-11,17,21-26,32H,12-16,29H2,1-2H3,(H,30,33)/t21-,22-,23+,24-,25-,26+/m0/s1" C7J InChIKey InChI 1.03 YTAPHFBKGOHMDQ-STZAGRCGSA-N C7J SMILES_CANONICAL CACTVS 3.385 "CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OC[C@H](Cl)[C@@H]23)[S](=O)(=O)c4ccc(N)cc4" C7J SMILES CACTVS 3.385 "CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OC[CH](Cl)[CH]23)[S](=O)(=O)c4ccc(N)cc4" C7J SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)CN(CC([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2[C@H](CO3)Cl)O)S(=O)(=O)c4ccc(cc4)N" C7J SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2C(CO3)Cl)O)S(=O)(=O)c4ccc(cc4)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 C7J "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,3aS,4R,6aS)-4-chlorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate" C7J "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(3R,3aS,4R,6aS)-4-chloranyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl] N-[(2S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C7J "Create component" 2015-02-05 EBI C7J "Initial release" 2015-02-18 RCSB #