data_4ST # _chem_comp.id 4ST _chem_comp.name "1,2,3,4-TETRAHYDROGEN-STAUROSPORINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H30 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms AFN941 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-03-14 _chem_comp.pdbx_modified_date 2020-06-17 _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 470.563 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4ST _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1YVJ _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 4ST CAB CAB C 0 1 N N N 6.626 -10.476 -8.069 4.129 -2.416 -1.757 CAB 4ST 1 4ST OAQ OAQ O 0 1 N N N 7.162 -10.186 -6.747 3.270 -1.493 -1.085 OAQ 4ST 2 4ST CBF CBF C 0 1 N N R 6.193 -10.143 -5.651 2.336 -2.270 -0.333 CBF 4ST 3 4ST CBD CBD C 0 1 N N R 6.725 -9.142 -4.695 1.096 -2.515 -1.202 CBD 4ST 4 4ST NAO NAO N 0 1 N N N 6.637 -7.820 -5.319 0.514 -1.230 -1.612 NAO 4ST 5 4ST CAA CAA C 0 1 N N N 7.168 -6.629 -4.610 -0.242 -1.483 -2.846 CAA 4ST 6 4ST CAN CAN C 0 1 N N N 8.149 -9.488 -4.356 0.082 -3.299 -0.360 CAN 4ST 7 4ST CBE CBE C 0 1 N N R 8.282 -10.897 -3.794 -0.244 -2.514 0.901 CBE 4ST 8 4ST OAR OAR O 0 1 N N N 6.973 -11.523 -3.697 0.885 -2.113 1.627 OAR 4ST 9 4ST CBI CBI C 0 1 N N S 6.120 -11.434 -4.787 1.915 -1.497 0.910 CBI 4ST 10 4ST CAC CAC C 0 1 N N N 4.800 -11.376 -3.997 3.140 -1.537 1.825 CAC 4ST 11 4ST NBH NBH N 0 1 Y N N 6.393 -12.569 -5.726 1.689 -0.084 0.618 NBH 4ST 12 4ST CAY CAY C 0 1 Y N N 5.466 -13.261 -6.509 2.638 0.906 0.517 CAY 4ST 13 4ST CAH CAH C 0 1 Y N N 4.039 -13.146 -6.632 4.025 0.847 0.639 CAH 4ST 14 4ST CAF CAF C 0 1 Y N N 3.352 -14.026 -7.551 4.724 2.034 0.490 CAF 4ST 15 4ST CAE CAE C 0 1 Y N N 4.024 -15.006 -8.345 4.089 3.235 0.230 CAE 4ST 16 4ST CAG CAG C 0 1 Y N N 5.437 -15.092 -8.199 2.712 3.320 0.103 CAG 4ST 17 4ST CAX CAX C 0 1 Y N N 6.135 -14.218 -7.284 1.992 2.135 0.250 CAX 4ST 18 4ST CBA CBA C 0 1 Y N N 7.470 -14.192 -7.042 0.557 1.852 0.177 CBA 4ST 19 4ST CBC CBC C 0 1 Y N N 7.614 -13.142 -6.055 0.437 0.476 0.412 CBC 4ST 20 4ST CBB CBB C 0 1 Y N N 8.940 -12.778 -5.512 -0.816 -0.138 0.408 CBB 4ST 21 4ST NBG NBG N 0 1 Y N N 9.165 -11.794 -4.559 -1.164 -1.418 0.622 NBG 4ST 22 4ST CAV CAV C 0 1 Y N N 10.545 -11.852 -4.386 -2.533 -1.542 0.481 CAV 4ST 23 4ST CAL CAL C 0 1 N N N 11.389 -10.808 -3.757 -3.374 -2.790 0.613 CAL 4ST 24 4ST CAJ CAJ C 0 1 N N N 12.745 -11.442 -3.434 -4.832 -2.374 0.840 CAJ 4ST 25 4ST CAI CAI C 0 1 N N N 13.396 -12.030 -4.691 -5.241 -1.350 -0.222 CAI 4ST 26 4ST CAK CAK C 0 1 N N N 12.576 -13.178 -5.289 -4.513 -0.027 0.041 CAK 4ST 27 4ST CAT CAT C 0 1 Y N N 11.058 -12.872 -5.241 -3.043 -0.315 0.226 CAT 4ST 28 4ST CAZ CAZ C 0 1 Y N N 10.063 -13.497 -5.995 -1.975 0.604 0.168 CAZ 4ST 29 4ST CAW CAW C 0 1 Y N N 9.958 -14.526 -6.952 -1.848 2.039 -0.071 CAW 4ST 30 4ST CAU CAU C 0 1 Y N N 8.706 -14.891 -7.477 -0.581 2.619 -0.059 CAU 4ST 31 4ST CAM CAM C 0 1 N N N 8.854 -16.051 -8.423 -0.785 4.088 -0.338 CAM 4ST 32 4ST NAP NAP N 0 1 N N N 10.333 -16.089 -8.557 -2.231 4.277 -0.501 NAP 4ST 33 4ST CAS CAS C 0 1 N N N 10.949 -15.356 -7.577 -2.837 3.088 -0.344 CAS 4ST 34 4ST OAD OAD O 0 1 N N N 12.127 -15.397 -7.268 -4.038 2.907 -0.419 OAD 4ST 35 4ST HAB1 1HAB H 0 0 N N N 5.813 -9.753 -8.313 4.862 -1.867 -2.347 HAB1 4ST 36 4ST HAB2 2HAB H 0 0 N N N 7.364 -10.509 -8.904 4.644 -3.035 -1.022 HAB2 4ST 37 4ST HAB3 3HAB H 0 0 N N N 6.047 -11.428 -8.040 3.536 -3.052 -2.415 HAB3 4ST 38 4ST HBF HBF H 0 1 N N N 5.196 -9.954 -6.113 2.801 -3.210 -0.036 HBF 4ST 39 4ST HBD HBD H 0 1 N N N 6.134 -9.139 -3.749 1.371 -3.094 -2.083 HBD 4ST 40 4ST HNO HNO H 0 1 N N N 5.663 -7.642 -5.563 1.286 -0.629 -1.863 HNO 4ST 41 4ST HAA1 1HAA H 0 0 N N N 8.233 -6.823 -4.343 0.431 -1.867 -3.612 HAA1 4ST 42 4ST HAA2 2HAA H 0 0 N N N 7.101 -5.622 -5.085 -1.023 -2.217 -2.648 HAA2 4ST 43 4ST HAA3 3HAA H 0 0 N N N 6.692 -6.576 -3.603 -0.695 -0.554 -3.191 HAA3 4ST 44 4ST HAN1 1HAN H 0 0 N N N 8.593 -8.735 -3.664 -0.829 -3.452 -0.939 HAN1 4ST 45 4ST HAN2 2HAN H 0 0 N N N 8.820 -9.339 -5.234 0.506 -4.266 -0.088 HAN2 4ST 46 4ST HBE HBE H 0 1 N N N 8.754 -10.758 -2.794 -0.788 -3.202 1.548 HBE 4ST 47 4ST HAC1 1HAC H 0 0 N N N 3.906 -11.235 -4.648 3.145 -2.473 2.384 HAC1 4ST 48 4ST HAC2 2HAC H 0 0 N N N 4.748 -12.302 -3.377 4.046 -1.468 1.223 HAC2 4ST 49 4ST HAC3 3HAC H 0 0 N N N 4.689 -10.442 -3.398 3.102 -0.699 2.521 HAC3 4ST 50 4ST HAH HAH H 0 1 N N N 3.485 -12.401 -6.036 4.534 -0.084 0.842 HAH 4ST 51 4ST HAF HAF H 0 1 N N N 2.257 -13.945 -7.652 5.800 2.021 0.579 HAF 4ST 52 4ST HAE HAE H 0 1 N N N 3.477 -15.666 -9.039 4.682 4.131 0.124 HAE 4ST 53 4ST HAG HAG H 0 1 N N N 5.991 -15.836 -8.795 2.219 4.259 -0.100 HAG 4ST 54 4ST HAL1 1HAL H 0 0 N N N 10.907 -10.337 -2.868 -3.025 -3.379 1.460 HAL1 4ST 55 4ST HAL2 2HAL H 0 0 N N N 11.478 -9.888 -4.380 -3.300 -3.379 -0.301 HAL2 4ST 56 4ST HAJ1 1HAJ H 0 0 N N N 12.659 -12.202 -2.623 -4.933 -1.931 1.831 HAJ1 4ST 57 4ST HAJ2 2HAJ H 0 0 N N N 13.423 -10.721 -2.921 -5.475 -3.251 0.767 HAJ2 4ST 58 4ST HAI1 1HAI H 0 0 N N N 14.446 -12.348 -4.489 -6.318 -1.188 -0.175 HAI1 4ST 59 4ST HAI2 2HAI H 0 0 N N N 13.593 -11.238 -5.450 -4.971 -1.724 -1.210 HAI2 4ST 60 4ST HAK1 1HAK H 0 0 N N N 12.813 -14.150 -4.796 -4.911 0.437 0.943 HAK1 4ST 61 4ST HAK2 2HAK H 0 0 N N N 12.911 -13.424 -6.324 -4.651 0.641 -0.809 HAK2 4ST 62 4ST HAM1 1HAM H 0 0 N N N 8.282 -15.976 -9.377 -0.422 4.682 0.501 HAM1 4ST 63 4ST HAM2 2HAM H 0 0 N N N 8.371 -17.003 -8.103 -0.264 4.372 -1.252 HAM2 4ST 64 4ST HAP HAP H 0 1 N N N 10.881 -16.579 -9.264 -2.674 5.119 -0.690 HAP 4ST 65 # # 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 4ST CAB OAQ SING N N 1 4ST CAB HAB1 SING N N 2 4ST CAB HAB2 SING N N 3 4ST CAB HAB3 SING N N 4 4ST OAQ CBF SING N N 5 4ST CBF CBD SING N N 6 4ST CBF CBI SING N N 7 4ST CBF HBF SING N N 8 4ST CBD NAO SING N N 9 4ST CBD CAN SING N N 10 4ST CBD HBD SING N N 11 4ST NAO CAA SING N N 12 4ST NAO HNO SING N N 13 4ST CAA HAA1 SING N N 14 4ST CAA HAA2 SING N N 15 4ST CAA HAA3 SING N N 16 4ST CAN CBE SING N N 17 4ST CAN HAN1 SING N N 18 4ST CAN HAN2 SING N N 19 4ST CBE OAR SING N N 20 4ST CBE NBG SING N N 21 4ST CBE HBE SING N N 22 4ST OAR CBI SING N N 23 4ST CBI CAC SING N N 24 4ST CBI NBH SING N N 25 4ST CAC HAC1 SING N N 26 4ST CAC HAC2 SING N N 27 4ST CAC HAC3 SING N N 28 4ST NBH CAY SING Y N 29 4ST NBH CBC SING Y N 30 4ST CAY CAH DOUB Y N 31 4ST CAY CAX SING Y N 32 4ST CAH CAF SING Y N 33 4ST CAH HAH SING N N 34 4ST CAF CAE DOUB Y N 35 4ST CAF HAF SING N N 36 4ST CAE CAG SING Y N 37 4ST CAE HAE SING N N 38 4ST CAG CAX DOUB Y N 39 4ST CAG HAG SING N N 40 4ST CAX CBA SING Y N 41 4ST CBA CBC DOUB Y N 42 4ST CBA CAU SING Y N 43 4ST CBC CBB SING Y N 44 4ST CBB NBG SING Y N 45 4ST CBB CAZ DOUB Y N 46 4ST NBG CAV SING Y N 47 4ST CAV CAL SING N N 48 4ST CAV CAT DOUB Y N 49 4ST CAL CAJ SING N N 50 4ST CAL HAL1 SING N N 51 4ST CAL HAL2 SING N N 52 4ST CAJ CAI SING N N 53 4ST CAJ HAJ1 SING N N 54 4ST CAJ HAJ2 SING N N 55 4ST CAI CAK SING N N 56 4ST CAI HAI1 SING N N 57 4ST CAI HAI2 SING N N 58 4ST CAK CAT SING N N 59 4ST CAK HAK1 SING N N 60 4ST CAK HAK2 SING N N 61 4ST CAT CAZ SING Y N 62 4ST CAZ CAW SING Y N 63 4ST CAW CAU DOUB Y N 64 4ST CAW CAS SING N N 65 4ST CAU CAM SING N N 66 4ST CAM NAP SING N N 67 4ST CAM HAM1 SING N N 68 4ST CAM HAM2 SING N N 69 4ST NAP CAS SING N N 70 4ST NAP HAP SING N N 71 4ST CAS OAD DOUB N N 72 # # 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 4ST SMILES ACDLabs 10.04 "O=C4NCc3c2c1ccccc1n7c2c5n(c6c(c5c34)CCCC6)C8OC7(C)C(OC)C(NC)C8" 4ST SMILES_CANONICAL CACTVS 3.341 "CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8CCCCc8n2c7c35" 4ST SMILES CACTVS 3.341 "CN[CH]1C[CH]2O[C](C)([CH]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8CCCCc8n2c7c35" 4ST SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4c(c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)CCCC4)NC)OC" 4ST SMILES "OpenEye OEToolkits" 1.5.0 "CC12C(C(CC(O1)n3c4c(c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)CCCC4)NC)OC" 4ST InChI InChI 1.03 "InChI=1S/C28H30N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h5,7,9,11,17,20,26,29H,4,6,8,10,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1" 4ST InChIKey InChI 1.03 KIZWKTROWIIMNN-FYTWVXJKSA-N # _pdbx_chem_comp_identifier.comp_id 4ST _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 10.04 _pdbx_chem_comp_identifier.identifier "(5S,6R,7R,9R)-6-methoxy-5-methyl-7-(methylamino)-6,7,8,9,10,11,12,13,15,16-decahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4ST "Create component" 2005-03-14 RCSB 4ST "Modify descriptor" 2011-06-04 RCSB 4ST "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 4ST _pdbx_chem_comp_synonyms.name AFN941 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##