data_7XY # _chem_comp.id 7XY _chem_comp.name "{(3-CHLOROBENZYL)[(5-{[(3,3-DIPHENYLPROPYL)AMINO]SULFONYL}-2-THIENYL)METHYL]AMINO}(OXO)ACETIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H27 Cl N2 O5 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-03-26 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 583.118 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7XY _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye OEToolkits" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 7XY CAV CAV C 0 1 N N N 41.507 75.563 9.429 6.060 -2.184 1.852 CAV 7XY 1 7XY CBE CBE C 0 1 N N N 41.128 74.324 9.955 6.765 -2.717 0.773 CBE 7XY 2 7XY CLF CLF CL 0 0 N N N 42.296 73.044 9.957 8.289 -3.474 1.029 CLF 7XY 3 7XY CAN CAN C 0 1 N N N 39.825 74.130 10.447 6.235 -2.636 -0.515 CAN 7XY 4 7XY CAM CAM C 0 1 N N N 38.887 75.169 10.450 5.000 -2.021 -0.724 CAM 7XY 5 7XY CAO CAO C 0 1 N N N 39.265 76.408 9.922 4.295 -1.489 0.355 CAO 7XY 6 7XY CBF CBF C 0 1 N N N 40.559 76.596 9.416 4.830 -1.574 1.635 CBF 7XY 7 7XY CAY CAY C 0 1 N N N 40.971 77.964 8.871 4.070 -1.000 2.797 CAY 7XY 8 7XY NBL NBL N 0 1 N N N 41.120 78.898 10.018 3.534 0.324 2.498 NBL 7XY 9 7XY CBD CBD C 0 1 N N N 40.363 80.006 10.091 4.303 1.430 2.153 CBD 7XY 10 7XY OAB OAB O 0 1 N N N 39.509 80.291 9.263 3.987 2.371 1.435 OAB 7XY 11 7XY CBC CBC C 0 1 N N N 40.592 81.042 11.189 5.689 1.479 2.710 CBC 7XY 12 7XY OAE OAE O 0 1 N N N 39.710 81.199 12.054 6.298 2.592 2.278 OAE 7XY 13 7XY OAA OAA O 0 1 N N N 41.631 81.720 11.133 6.138 0.599 3.414 OAA 7XY 14 7XY CAZ CAZ C 0 1 N N N 42.103 78.562 11.086 2.087 0.459 2.586 CAZ 7XY 15 7XY CBG CBG C 0 1 N N N 43.543 78.657 10.547 1.643 0.852 3.965 CBG 7XY 16 7XY SBB SBB S 0 1 N N N 44.206 80.083 9.967 1.289 -0.373 5.093 SBB 7XY 17 7XY CAT CAT C 0 1 N N N 44.480 77.707 10.436 1.476 2.111 4.462 CAT 7XY 18 7XY CAU CAU C 0 1 N N N 45.666 78.101 9.897 1.041 2.079 5.818 CAU 7XY 19 7XY CBJ CBJ C 0 1 N N N 45.692 79.400 9.606 0.899 0.792 6.287 CBJ 7XY 20 7XY SBM SBM S 0 1 N N N 47.011 80.267 8.873 0.407 0.122 7.835 SBM 7XY 21 7XY OAC OAC O 0 1 N N N 46.709 81.736 8.958 -0.000 1.218 8.699 OAC 7XY 22 7XY OAD OAD O 0 1 N N N 48.301 80.003 9.567 -0.519 -0.965 7.562 OAD 7XY 23 7XY NBA NBA N 0 1 N N N 47.158 79.779 7.343 1.870 -0.533 8.422 NBA 7XY 24 7XY CAW CAW C 0 1 N N N 45.870 79.937 6.643 3.032 0.340 8.638 CAW 7XY 25 7XY CAX CAX C 0 1 N N N 46.075 79.755 5.130 3.862 -0.140 9.832 CAX 7XY 26 7XY CBK CBK C 0 1 N N N 45.916 78.305 4.719 4.475 -1.557 9.656 CBK 7XY 27 7XY CBI CBI C 0 1 N N N 44.596 77.625 5.195 5.452 -1.657 8.491 CBI 7XY 28 7XY CAR CAR C 0 1 N N N 43.330 78.065 4.829 5.582 -2.862 7.834 CAR 7XY 29 7XY CAK CAK C 0 1 N N N 42.192 77.377 5.282 6.475 -2.954 6.767 CAK 7XY 30 7XY CAH CAH C 0 1 N N N 42.364 76.239 6.068 7.219 -1.838 6.382 CAH 7XY 31 7XY CAL CAL C 0 1 N N N 43.630 75.792 6.419 7.068 -0.631 7.064 CAL 7XY 32 7XY CAS CAS C 0 1 N N N 44.749 76.487 5.979 6.174 -0.539 8.131 CAS 7XY 33 7XY CBH CBH C 0 1 N N N 46.236 78.054 3.213 5.089 -2.109 10.940 CBH 7XY 34 7XY CAP CAP C 0 1 N N N 46.129 79.045 2.228 5.093 -3.472 11.139 CAP 7XY 35 7XY CAI CAI C 0 1 N N N 46.478 78.737 0.905 5.654 -3.977 12.312 CAI 7XY 36 7XY CAG CAG C 0 1 N N N 46.955 77.459 0.556 6.196 -3.106 13.257 CAG 7XY 37 7XY CAJ CAJ C 0 1 N N N 47.079 76.474 1.534 6.178 -1.730 13.029 CAJ 7XY 38 7XY CAQ CAQ C 0 1 N N N 46.715 76.785 2.856 5.617 -1.225 11.856 CAQ 7XY 39 7XY HAV HAV H 0 1 N N N 42.503 75.720 9.043 6.468 -2.244 2.858 HAV 7XY 40 7XY HAN HAN H 0 1 N N N 39.543 73.161 10.830 6.773 -3.046 -1.366 HAN 7XY 41 7XY HAM HAM H 0 1 N N N 37.895 75.018 10.850 4.588 -1.958 -1.726 HAM 7XY 42 7XY HAO HAO H 0 1 N N N 38.557 77.223 9.904 3.334 -1.012 0.183 HAO 7XY 43 7XY HAY1 1HAY H 0 0 N N N 41.926 77.879 8.332 3.231 -1.651 3.068 HAY1 7XY 44 7XY HAY2 2HAY H 0 0 N N N 40.207 78.339 8.174 4.711 -0.911 3.680 HAY2 7XY 45 7XY HOAE HOAE H 0 0 N N N 39.963 81.902 12.641 7.223 2.658 2.598 HOAE 7XY 46 7XY HAZ1 1HAZ H 0 0 N N N 41.984 79.269 11.920 1.641 -0.498 2.295 HAZ1 7XY 47 7XY HAZ2 2HAZ H 0 0 N N N 41.919 77.533 11.427 1.775 1.202 1.846 HAZ2 7XY 48 7XY HAT HAT H 0 1 N N N 44.305 76.690 10.755 1.651 3.018 3.897 HAT 7XY 49 7XY HAU HAU H 0 1 N N N 46.496 77.432 9.724 0.844 2.958 6.419 HAU 7XY 50 7XY HNBA HNBA H 0 0 N N N 47.855 80.331 6.884 2.077 -1.522 8.239 HNBA 7XY 51 7XY HAW1 1HAW H 0 0 N N N 45.161 79.180 7.009 3.634 0.385 7.725 HAW1 7XY 52 7XY HAW2 2HAW H 0 0 N N N 45.471 80.944 6.838 2.673 1.356 8.836 HAW2 7XY 53 7XY HAX1 1HAX H 0 0 N N N 45.327 80.359 4.596 4.647 0.604 10.014 HAX1 7XY 54 7XY HAX2 2HAX H 0 0 N N N 47.096 80.077 4.878 3.223 -0.138 10.726 HAX2 7XY 55 7XY HBK HBK H 0 1 N N N 46.699 77.780 5.286 3.622 -2.211 9.429 HBK 7XY 56 7XY HAR HAR H 0 1 N N N 43.221 78.934 4.197 5.007 -3.737 8.127 HAR 7XY 57 7XY HAK HAK H 0 1 N N N 41.202 77.724 5.026 6.593 -3.894 6.236 HAK 7XY 58 7XY HAH HAH H 0 1 N N N 41.496 75.695 6.410 7.915 -1.910 5.551 HAH 7XY 59 7XY HAL HAL H 0 1 N N N 43.744 74.909 7.031 7.647 0.238 6.764 HAL 7XY 60 7XY HAS HAS H 0 1 N N N 45.738 76.144 6.246 6.064 0.406 8.656 HAS 7XY 61 7XY HAP HAP H 0 1 N N N 45.782 80.035 2.485 4.674 -4.159 10.408 HAP 7XY 62 7XY HAI HAI H 0 1 N N N 46.379 79.493 0.140 5.669 -5.048 12.490 HAI 7XY 63 7XY HAG HAG H 0 1 N N N 47.224 77.243 -0.467 6.633 -3.499 14.170 HAG 7XY 64 7XY HAJ HAJ H 0 1 N N N 47.448 75.491 1.281 6.600 -1.052 13.765 HAJ 7XY 65 7XY HAQ HAQ H 0 1 N N N 46.807 76.025 3.618 5.607 -0.152 11.686 HAQ 7XY 66 # 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 7XY CAV CBF DOUB N N 1 7XY CAV CBE SING N N 2 7XY CAV HAV SING N N 3 7XY CBE CLF SING N N 4 7XY CBE CAN DOUB N N 5 7XY CAN CAM SING N N 6 7XY CAN HAN SING N N 7 7XY CAM CAO DOUB N N 8 7XY CAM HAM SING N N 9 7XY CAO CBF SING N N 10 7XY CAO HAO SING N N 11 7XY CBF CAY SING N N 12 7XY CAY NBL SING N N 13 7XY CAY HAY1 SING N N 14 7XY CAY HAY2 SING N N 15 7XY NBL CBD SING N N 16 7XY NBL CAZ SING N N 17 7XY CBD OAB DOUB N N 18 7XY CBD CBC SING N N 19 7XY CBC OAA DOUB N N 20 7XY CBC OAE SING N N 21 7XY OAE HOAE SING N N 22 7XY CAZ CBG SING N N 23 7XY CAZ HAZ1 SING N N 24 7XY CAZ HAZ2 SING N N 25 7XY CBG SBB SING N N 26 7XY CBG CAT DOUB N N 27 7XY SBB CBJ SING N N 28 7XY CAT CAU SING N N 29 7XY CAT HAT SING N N 30 7XY CAU CBJ DOUB N N 31 7XY CAU HAU SING N N 32 7XY CBJ SBM SING N N 33 7XY SBM NBA SING N N 34 7XY SBM OAC DOUB N N 35 7XY SBM OAD DOUB N N 36 7XY NBA CAW SING N N 37 7XY NBA HNBA SING N N 38 7XY CAW CAX SING N N 39 7XY CAW HAW1 SING N N 40 7XY CAW HAW2 SING N N 41 7XY CAX CBK SING N N 42 7XY CAX HAX1 SING N N 43 7XY CAX HAX2 SING N N 44 7XY CBK CBH SING N N 45 7XY CBK CBI SING N N 46 7XY CBK HBK SING N N 47 7XY CBI CAR DOUB N N 48 7XY CBI CAS SING N N 49 7XY CAR CAK SING N N 50 7XY CAR HAR SING N N 51 7XY CAK CAH DOUB N N 52 7XY CAK HAK SING N N 53 7XY CAH CAL SING N N 54 7XY CAH HAH SING N N 55 7XY CAL CAS DOUB N N 56 7XY CAL HAL SING N N 57 7XY CAS HAS SING N N 58 7XY CBH CAP DOUB N N 59 7XY CBH CAQ SING N N 60 7XY CAP CAI SING N N 61 7XY CAP HAP SING N N 62 7XY CAI CAG DOUB N N 63 7XY CAI HAI SING N N 64 7XY CAG CAJ SING N N 65 7XY CAG HAG SING N N 66 7XY CAJ CAQ DOUB N N 67 7XY CAJ HAJ SING N N 68 7XY CAQ HAQ SING N N 69 # 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 7XY SMILES ACDLabs 10.04 "O=S(=O)(c1sc(cc1)CN(C(=O)C(=O)O)Cc2cccc(Cl)c2)NCCC(c3ccccc3)c4ccccc4" 7XY SMILES_CANONICAL CACTVS 3.341 "OC(=O)C(=O)N(Cc1sc(cc1)[S](=O)(=O)NCCC(c2ccccc2)c3ccccc3)Cc4cccc(Cl)c4" 7XY SMILES CACTVS 3.341 "OC(=O)C(=O)N(Cc1sc(cc1)[S](=O)(=O)NCCC(c2ccccc2)c3ccccc3)Cc4cccc(Cl)c4" 7XY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C(CCNS(=O)(=O)c2ccc(s2)CN(Cc3cccc(c3)Cl)C(=O)C(=O)O)c4ccccc4" 7XY SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C(CCNS(=O)(=O)c2ccc(s2)CN(Cc3cccc(c3)Cl)C(=O)C(=O)O)c4ccccc4" 7XY InChI InChI 1.03 "InChI=1S/C29H27ClN2O5S2/c30-24-13-7-8-21(18-24)19-32(28(33)29(34)35)20-25-14-15-27(38-25)39(36,37)31-17-16-26(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-15,18,26,31H,16-17,19-20H2,(H,34,35)" 7XY InChIKey InChI 1.03 VTJWHBBWMSLPBI-UHFFFAOYSA-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 7XY "SYSTEMATIC NAME" ACDLabs 10.04 "[(3-chlorobenzyl)({5-[(3,3-diphenylpropyl)sulfamoyl]thiophen-2-yl}methyl)amino](oxo)acetic acid" 7XY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[(3-chlorophenyl)methyl-[[5-(3,3-diphenylpropylsulfamoyl)thiophen-2-yl]methyl]amino]-2-oxo-ethanoic 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 7XY "Create component" 2007-03-26 EBI 7XY "Modify descriptor" 2011-06-04 RCSB #