data_7TP # _chem_comp.id 7TP _chem_comp.name "5-{(3R)-3-(4-hydroxybenzyl)-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-yl}furan-2-carbaldehyde" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H32 N4 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-09-06 _chem_comp.pdbx_modified_date 2012-10-19 _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 612.695 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7TP _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 4GTP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 7TP CAA CAA C 0 1 N N N 45.541 50.756 -4.133 3.078 -0.223 5.096 CAA 7TP 1 7TP OBB OBB O 0 1 N N N 46.132 52.079 -3.824 1.667 -0.007 5.030 OBB 7TP 2 7TP CBG CBG C 0 1 Y N N 47.425 52.055 -3.299 1.028 -0.439 3.911 CBG 7TP 3 7TP CAN CAN C 0 1 Y N N 48.164 53.228 -3.224 -0.342 -0.262 3.781 CAN 7TP 4 7TP CAQ CAQ C 0 1 Y N N 49.466 53.255 -2.706 -0.989 -0.702 2.643 CAQ 7TP 5 7TP CAM CAM C 0 1 Y N N 48.030 50.885 -2.835 1.745 -1.054 2.895 CAM 7TP 6 7TP CAP CAP C 0 1 Y N N 49.337 50.900 -2.323 1.094 -1.492 1.759 CAP 7TP 7 7TP CBJ CBJ C 0 1 Y N N 50.081 52.090 -2.251 -0.273 -1.319 1.634 CBJ 7TP 8 7TP SBR SBR S 0 1 N N N 51.777 52.038 -1.639 -1.101 -1.881 0.184 SBR 7TP 9 7TP OAD OAD O 0 1 N N N 51.788 50.971 -0.622 -0.289 -2.907 -0.371 OAD 7TP 10 7TP OAE OAE O 0 1 N N N 52.352 53.367 -1.079 -2.460 -2.077 0.549 OAE 7TP 11 7TP NBP NBP N 0 1 N N N 52.952 51.672 -2.775 -1.085 -0.632 -0.904 NBP 7TP 12 7TP CAX CAX C 0 1 N N N 52.919 52.557 -3.927 0.009 -0.472 -1.866 CAX 7TP 13 7TP CBI CBI C 0 1 Y N N 51.721 52.369 -4.812 1.080 0.406 -1.282 CBI 7TP 14 7TP CAV CAV C 0 1 Y N N 51.382 53.580 -5.285 2.391 -0.016 -1.367 CAV 7TP 15 7TP CBH CBH C 0 1 Y N N 50.315 53.606 -6.139 3.425 0.783 -0.874 CBH 7TP 16 7TP CBL CBL C 0 1 Y N N 49.925 54.834 -6.549 4.825 0.328 -0.960 CBL 7TP 17 7TP OBC OBC O 0 1 Y N N 50.783 55.800 -6.889 5.242 -0.832 -1.494 OBC 7TP 18 7TP CAR CAR C 0 1 Y N N 48.666 55.248 -6.521 5.927 1.025 -0.511 CAR 7TP 19 7TP CAL CAL C 0 1 Y N N 48.681 56.508 -6.919 7.047 0.240 -0.786 CAL 7TP 20 7TP CBF CBF C 0 1 Y N N 49.970 56.817 -7.119 6.588 -0.910 -1.404 CBF 7TP 21 7TP CAG CAG C 0 1 N N N 50.395 58.145 -7.655 7.385 -1.981 -1.854 CAG 7TP 22 7TP OAC OAC O 0 1 N N N 49.924 58.430 -8.774 8.591 -1.942 -1.710 OAC 7TP 23 7TP CAO CAO C 0 1 Y N N 49.574 52.508 -6.505 3.116 2.019 -0.300 CAO 7TP 24 7TP CAS CAS C 0 1 Y N N 49.911 51.294 -6.014 1.809 2.424 -0.207 CAS 7TP 25 7TP CBM CBM C 0 1 Y N N 50.995 51.243 -5.159 0.764 1.614 -0.678 CBM 7TP 26 7TP NBO NBO N 0 1 N N N 51.289 50.023 -4.789 -0.523 2.097 -0.422 NBO 7TP 27 7TP CAY CAY C 0 1 N N N 50.294 48.945 -4.902 -0.512 3.556 -0.248 CAY 7TP 28 7TP CBK CBK C 0 1 Y N N 50.624 48.210 -6.192 -1.903 4.032 0.085 CBK 7TP 29 7TP CAT CAT C 0 1 Y N N 51.605 48.555 -7.052 -2.418 4.206 1.317 CAT 7TP 30 7TP NBA NBA N 0 1 Y N N 51.593 47.698 -8.068 -3.680 4.640 1.182 NBA 7TP 31 7TP CAU CAU C 0 1 Y N N 50.604 46.821 -7.847 -3.966 4.742 -0.087 CAU 7TP 32 7TP NBQ NBQ N 0 1 Y N N 49.996 47.143 -6.690 -2.882 4.377 -0.806 NBQ 7TP 33 7TP CAB CAB C 0 1 N N N 48.802 46.405 -6.097 -2.778 4.348 -2.267 CAB 7TP 34 7TP CAZ CAZ C 0 1 N N N 52.674 49.681 -4.419 -1.542 1.692 -1.393 CAZ 7TP 35 7TP CBN CBN C 0 1 N N R 53.238 50.252 -3.103 -2.157 0.346 -0.949 CBN 7TP 36 7TP CAW CAW C 0 1 N N N 54.797 50.080 -3.171 -3.226 -0.092 -1.953 CAW 7TP 37 7TP CBE CBE C 0 1 Y N N 55.498 50.550 -1.910 -3.905 -1.339 -1.452 CBE 7TP 38 7TP CAJ CAJ C 0 1 Y N N 55.692 49.685 -0.835 -3.402 -2.582 -1.789 CAJ 7TP 39 7TP CAH CAH C 0 1 Y N N 56.302 50.111 0.347 -4.023 -3.728 -1.330 CAH 7TP 40 7TP CBD CBD C 0 1 Y N N 56.711 51.444 0.424 -5.153 -3.630 -0.531 CBD 7TP 41 7TP OAF OAF O 0 1 N N N 57.331 51.939 1.549 -5.766 -4.756 -0.079 OAF 7TP 42 7TP CAI CAI C 0 1 Y N N 56.508 52.304 -0.670 -5.656 -2.382 -0.194 CAI 7TP 43 7TP CAK CAK C 0 1 Y N N 55.893 51.861 -1.837 -5.028 -1.240 -0.651 CAK 7TP 44 7TP H1 H1 H 0 1 N N N 44.528 50.892 -4.538 3.462 0.169 6.038 H1 7TP 45 7TP H2 H2 H 0 1 N N N 46.167 50.240 -4.876 3.285 -1.291 5.035 H2 7TP 46 7TP H3 H3 H 0 1 N N N 45.490 50.154 -3.214 3.563 0.289 4.265 H3 7TP 47 7TP H4 H4 H 0 1 N N N 47.722 54.148 -3.576 -0.901 0.220 4.569 H4 7TP 48 7TP H5 H5 H 0 1 N N N 50.001 54.192 -2.659 -2.055 -0.564 2.541 H5 7TP 49 7TP H6 H6 H 0 1 N N N 47.484 49.954 -2.871 2.813 -1.189 2.992 H6 7TP 50 7TP H7 H7 H 0 1 N N N 49.780 49.978 -1.977 1.651 -1.971 0.967 H7 7TP 51 7TP H8 H8 H 0 1 N N N 53.823 52.376 -4.527 0.430 -1.449 -2.101 H8 7TP 52 7TP H9 H9 H 0 1 N N N 52.921 53.596 -3.565 -0.375 -0.014 -2.777 H9 7TP 53 7TP H10 H10 H 0 1 N N N 51.918 54.476 -5.008 2.619 -0.972 -1.816 H10 7TP 54 7TP H11 H11 H 0 1 N N N 47.801 54.671 -6.231 5.923 1.995 -0.037 H11 7TP 55 7TP H12 H12 H 0 1 N N N 47.828 57.157 -7.055 8.075 0.486 -0.565 H12 7TP 56 7TP H13 H13 H 0 1 N N N 51.058 58.806 -7.116 6.925 -2.836 -2.326 H13 7TP 57 7TP H16 H16 H 0 1 N N N 48.734 52.613 -7.176 3.907 2.655 0.071 H16 7TP 58 7TP H17 H17 H 0 1 N N N 49.358 50.405 -6.278 1.580 3.382 0.236 H17 7TP 59 7TP H18 H18 H 0 1 N N N 49.278 49.365 -4.949 0.167 3.820 0.563 H18 7TP 60 7TP H19 H19 H 0 1 N N N 50.369 48.263 -4.042 -0.177 4.030 -1.171 H19 7TP 61 7TP H20 H20 H 0 1 N N N 52.284 49.386 -6.935 -1.905 4.027 2.250 H20 7TP 62 7TP H21 H21 H 0 1 N N N 50.339 45.994 -8.490 -4.911 5.068 -0.495 H21 7TP 63 7TP H22 H22 H 0 1 N N N 48.510 46.880 -5.149 -2.529 5.344 -2.634 H22 7TP 64 7TP H23 H23 H 0 1 N N N 47.959 46.446 -6.802 -1.997 3.647 -2.562 H23 7TP 65 7TP H24 H24 H 0 1 N N N 49.075 45.355 -5.912 -3.730 4.031 -2.693 H24 7TP 66 7TP H25 H25 H 0 1 N N N 52.732 48.585 -4.350 -2.322 2.451 -1.440 H25 7TP 67 7TP H26 H26 H 0 1 N N N 53.325 50.032 -5.233 -1.084 1.576 -2.375 H26 7TP 68 7TP H27 H27 H 0 1 N N N 52.872 49.622 -2.279 -2.600 0.450 0.041 H27 7TP 69 7TP H28 H28 H 0 1 N N N 55.026 49.015 -3.324 -3.963 0.703 -2.068 H28 7TP 70 7TP H29 H29 H 0 1 N N N 55.178 50.663 -4.022 -2.757 -0.295 -2.917 H29 7TP 71 7TP H30 H30 H 0 1 N N N 55.363 48.660 -0.918 -2.523 -2.658 -2.411 H30 7TP 72 7TP H31 H31 H 0 1 N N N 56.452 49.432 1.174 -3.630 -4.699 -1.594 H31 7TP 73 7TP H32 H32 H 0 1 N N N 57.400 51.252 2.201 -5.433 -5.070 0.773 H32 7TP 74 7TP H33 H33 H 0 1 N N N 56.837 53.331 -0.603 -6.536 -2.303 0.428 H33 7TP 75 7TP H34 H34 H 0 1 N N N 55.731 52.534 -2.666 -5.417 -0.267 -0.386 H34 7TP 76 # 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 7TP OAC CAG DOUB N N 1 7TP NBA CAU DOUB Y N 2 7TP NBA CAT SING Y N 3 7TP CAU NBQ SING Y N 4 7TP CAG CBF SING N N 5 7TP CBF CAL DOUB Y N 6 7TP CBF OBC SING Y N 7 7TP CAT CBK DOUB Y N 8 7TP CAL CAR SING Y N 9 7TP OBC CBL SING Y N 10 7TP NBQ CBK SING Y N 11 7TP NBQ CAB SING N N 12 7TP CBL CAR DOUB Y N 13 7TP CBL CBH SING N N 14 7TP CAO CBH DOUB Y N 15 7TP CAO CAS SING Y N 16 7TP CBK CAY SING N N 17 7TP CBH CAV SING Y N 18 7TP CAS CBM DOUB Y N 19 7TP CAV CBI DOUB Y N 20 7TP CBM CBI SING Y N 21 7TP CBM NBO SING N N 22 7TP CAY NBO SING N N 23 7TP CBI CAX SING N N 24 7TP NBO CAZ SING N N 25 7TP CAZ CBN SING N N 26 7TP CAA OBB SING N N 27 7TP CAX NBP SING N N 28 7TP OBB CBG SING N N 29 7TP CBG CAN DOUB Y N 30 7TP CBG CAM SING Y N 31 7TP CAN CAQ SING Y N 32 7TP CAW CBN SING N N 33 7TP CAW CBE SING N N 34 7TP CBN NBP SING N N 35 7TP CAM CAP DOUB Y N 36 7TP NBP SBR SING N N 37 7TP CAQ CBJ DOUB Y N 38 7TP CAP CBJ SING Y N 39 7TP CBJ SBR SING N N 40 7TP CBE CAK DOUB Y N 41 7TP CBE CAJ SING Y N 42 7TP CAK CAI SING Y N 43 7TP SBR OAE DOUB N N 44 7TP SBR OAD DOUB N N 45 7TP CAJ CAH DOUB Y N 46 7TP CAI CBD DOUB Y N 47 7TP CAH CBD SING Y N 48 7TP CBD OAF SING N N 49 7TP CAA H1 SING N N 50 7TP CAA H2 SING N N 51 7TP CAA H3 SING N N 52 7TP CAN H4 SING N N 53 7TP CAQ H5 SING N N 54 7TP CAM H6 SING N N 55 7TP CAP H7 SING N N 56 7TP CAX H8 SING N N 57 7TP CAX H9 SING N N 58 7TP CAV H10 SING N N 59 7TP CAR H11 SING N N 60 7TP CAL H12 SING N N 61 7TP CAG H13 SING N N 62 7TP CAO H16 SING N N 63 7TP CAS H17 SING N N 64 7TP CAY H18 SING N N 65 7TP CAY H19 SING N N 66 7TP CAT H20 SING N N 67 7TP CAU H21 SING N N 68 7TP CAB H22 SING N N 69 7TP CAB H23 SING N N 70 7TP CAB H24 SING N N 71 7TP CAZ H25 SING N N 72 7TP CAZ H26 SING N N 73 7TP CBN H27 SING N N 74 7TP CAW H28 SING N N 75 7TP CAW H29 SING N N 76 7TP CAJ H30 SING N N 77 7TP CAH H31 SING N N 78 7TP OAF H32 SING N N 79 7TP CAI H33 SING N N 80 7TP CAK H34 SING N N 81 # 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 7TP SMILES ACDLabs 12.01 "O=Cc6oc(c1cc4c(cc1)N(Cc2cncn2C)CC(N(S(=O)(=O)c3ccc(OC)cc3)C4)Cc5ccc(O)cc5)cc6" 7TP InChI InChI 1.03 "InChI=1S/C33H32N4O6S/c1-35-22-34-17-27(35)20-36-19-26(15-23-3-6-28(39)7-4-23)37(44(40,41)31-11-8-29(42-2)9-12-31)18-25-16-24(5-13-32(25)36)33-14-10-30(21-38)43-33/h3-14,16-17,21-22,26,39H,15,18-20H2,1-2H3/t26-/m1/s1" 7TP InChIKey InChI 1.03 HXGORCFYRJWSGR-AREMUKBSSA-N 7TP SMILES_CANONICAL CACTVS 3.370 "COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[C@H]2Cc4ccc(O)cc4)Cc5cncn5C)c6oc(C=O)cc6" 7TP SMILES CACTVS 3.370 "COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[CH]2Cc4ccc(O)cc4)Cc5cncn5C)c6oc(C=O)cc6" 7TP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cn1cncc1CN2C[C@H](N(Cc3c2ccc(c3)c4ccc(o4)C=O)S(=O)(=O)c5ccc(cc5)OC)Cc6ccc(cc6)O" 7TP SMILES "OpenEye OEToolkits" 1.7.6 "Cn1cncc1CN2CC(N(Cc3c2ccc(c3)c4ccc(o4)C=O)S(=O)(=O)c5ccc(cc5)OC)Cc6ccc(cc6)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 7TP "SYSTEMATIC NAME" ACDLabs 12.01 "5-{(3R)-3-(4-hydroxybenzyl)-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-yl}furan-2-carbaldehyde" 7TP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[(3R)-3-[(4-hydroxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]furan-2-carbaldehyde" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7TP "Create component" 2012-09-06 PDBJ 7TP "Initial release" 2012-10-19 RCSB #