data_3VL # _chem_comp.id 3VL _chem_comp.name "methyl (1R,2R,4S)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-4-{[2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H35 N O10" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "aclacinomycin T" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-11-14 _chem_comp.pdbx_modified_date 2021-03-01 _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 569.600 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3VL _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 4WXH _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 3VL C1 CAZ C 0 1 N N N 25.797 -10.708 20.751 4.011 3.151 -0.293 CAZ 3VL 1 3VL C2 CAY C 0 1 N N N 25.626 -12.203 20.977 2.549 3.539 -0.523 CAY 3VL 2 3VL C3 CAQ C 0 1 N N R 26.090 -13.110 19.810 1.668 2.293 -0.421 CAQ 3VL 3 3VL C4 CAP C 0 1 N N N 25.880 -14.638 19.971 1.767 1.704 0.991 CAP 3VL 4 3VL O1 OBA O 0 1 N N N 27.473 -12.766 19.576 2.096 1.321 -1.378 OBA 3VL 5 3VL C5 CAR C 0 1 N N R 25.262 -12.695 18.584 0.212 2.669 -0.684 CAR 3VL 6 3VL C6 CAX C 0 1 N N N 23.881 -12.618 18.854 -0.161 3.845 0.182 CAX 3VL 7 3VL O2 OBC O 0 1 N N N 23.234 -13.572 19.296 -0.614 3.662 1.287 OBC 3VL 8 3VL O3 OBB O 0 1 N N N 23.338 -11.402 18.568 0.010 5.095 -0.275 OBB 3VL 9 3VL C7 CBD C 0 1 N N N 21.947 -11.386 18.904 -0.371 6.179 0.613 CBD 3VL 10 3VL C8 CAM C 0 1 Y N N 25.504 -13.418 17.407 -0.701 1.512 -0.370 CAM 3VL 11 3VL C9 CAN C 0 1 Y N N 25.044 -12.951 16.167 -1.991 1.553 -0.897 CAN 3VL 12 3VL C10 CAI C 0 1 Y N N 25.155 -13.703 14.991 -2.891 0.529 -0.643 CAI 3VL 13 3VL C11 CAJ C 0 1 N N N 24.754 -13.182 13.757 -4.263 0.571 -1.194 CAJ 3VL 14 3VL O4 OAT O 0 1 N N N 24.290 -12.042 13.679 -4.549 1.358 -2.075 OAT 3VL 15 3VL C12 CAD C 0 1 Y N N 24.872 -13.941 12.599 -5.281 -0.359 -0.661 CAD 3VL 16 3VL C13 CAE C 0 1 Y N N 24.456 -13.418 11.377 -6.630 -0.164 -0.934 CAE 3VL 17 3VL C14 CAF C 0 1 Y N N 24.553 -14.153 10.198 -7.573 -1.044 -0.427 CAF 3VL 18 3VL C15 CAA C 0 1 Y N N 25.084 -15.443 10.244 -7.187 -2.116 0.350 CAA 3VL 19 3VL C16 CAB C 0 1 Y N N 25.491 -15.952 11.467 -5.840 -2.330 0.637 CAB 3VL 20 3VL O5 OAS O 0 1 N N N 25.999 -17.220 11.549 -5.465 -3.385 1.402 OAS 3VL 21 3VL C17 CAC C 0 1 Y N N 25.400 -15.215 12.654 -4.879 -1.451 0.133 CAC 3VL 22 3VL C18 CAG C 0 1 N N N 25.812 -15.743 13.884 -3.447 -1.655 0.426 CAG 3VL 23 3VL O6 OAU O 0 1 N N N 26.274 -16.888 13.930 -3.058 -2.710 0.887 OAU 3VL 24 3VL C19 CAH C 0 1 Y N N 25.687 -14.982 15.054 -2.493 -0.563 0.152 CAH 3VL 25 3VL C20 CAK C 0 1 Y N N 26.083 -15.452 16.308 -1.201 -0.596 0.672 CAK 3VL 26 3VL O7 OAV O 0 1 N N N 26.612 -16.694 16.397 -0.808 -1.643 1.438 OAV 3VL 27 3VL C21 CAL C 0 1 Y N N 25.967 -14.730 17.494 -0.306 0.447 0.405 CAL 3VL 28 3VL C22 CAO C 0 1 N N S 26.433 -15.295 18.697 1.077 0.342 0.994 CAO 3VL 29 3VL O8 OAW O 0 1 N N N 27.819 -14.878 18.749 1.849 -0.579 0.220 OAW 3VL 30 3VL C23 CBE C 0 1 N N R 28.578 -15.593 19.789 2.443 -1.628 0.987 CBE 3VL 31 3VL C24 CBJ C 0 1 N N N 29.221 -16.846 19.215 3.017 -2.689 0.044 CBJ 3VL 32 3VL O9 OBF O 0 1 N N N 29.603 -14.633 20.164 3.493 -1.092 1.794 OBF 3VL 33 3VL C25 CBG C 0 1 N N S 30.492 -14.235 19.099 4.530 -0.447 1.051 CBG 3VL 34 3VL C26 CBK C 0 1 N N N 31.460 -13.205 19.672 5.579 0.109 2.015 CBK 3VL 35 3VL C27 CBH C 0 1 N N S 31.229 -15.475 18.587 5.187 -1.461 0.110 CBH 3VL 36 3VL O10 OBL O 0 1 N N N 32.117 -15.988 19.640 5.791 -2.503 0.878 OBL 3VL 37 3VL C28 CBI C 0 1 N N S 30.201 -16.504 18.079 4.119 -2.057 -0.812 CBI 3VL 38 3VL N1 NBM N 0 1 N N N 30.803 -17.758 17.560 4.727 -3.086 -1.667 NBM 3VL 39 3VL C29 CBO C 0 1 N N N 31.270 -18.714 18.581 3.729 -3.680 -2.566 CBO 3VL 40 3VL C30 CBN C 0 1 N N N 31.824 -17.549 16.545 5.859 -2.537 -2.426 CBN 3VL 41 3VL H1 H1 H 0 1 N N N 25.439 -10.160 21.635 4.649 4.017 -0.466 H1 3VL 42 3VL H2 H2 H 0 1 N N N 26.861 -10.482 20.585 4.138 2.805 0.733 H2 3VL 43 3VL H3 H3 H 0 1 N N N 25.215 -10.402 19.869 4.288 2.352 -0.982 H3 3VL 44 3VL H4 H4 H 0 1 N N N 24.558 -12.399 21.155 2.243 4.263 0.232 H4 3VL 45 3VL H5 H5 H 0 1 N N N 26.204 -12.479 21.871 2.442 3.980 -1.514 H5 3VL 46 3VL H6 H6 H 0 1 N N N 24.809 -14.864 20.080 2.815 1.585 1.267 H6 3VL 47 3VL H7 H7 H 0 1 N N N 26.424 -15.005 20.854 1.274 2.368 1.701 H7 3VL 48 3VL H8 H8 H 0 1 N N N 27.994 -13.019 20.329 2.986 0.979 -1.221 H8 3VL 49 3VL H9 H9 H 0 1 N N N 25.583 -11.664 18.374 0.096 2.944 -1.732 H9 3VL 50 3VL H10 H10 H 0 1 N N N 21.523 -10.399 18.668 -1.431 6.097 0.853 H10 3VL 51 3VL H11 H11 H 0 1 N N N 21.421 -12.159 18.324 0.214 6.120 1.531 H11 3VL 52 3VL H12 H12 H 0 1 N N N 21.827 -11.588 19.979 -0.182 7.134 0.123 H12 3VL 53 3VL H13 H13 H 0 1 N N N 24.587 -11.974 16.117 -2.292 2.390 -1.509 H13 3VL 54 3VL H14 H14 H 0 1 N N N 24.048 -12.418 11.343 -6.942 0.672 -1.542 H14 3VL 55 3VL H15 H15 H 0 1 N N N 24.222 -13.731 9.261 -8.620 -0.888 -0.641 H15 3VL 56 3VL H16 H16 H 0 1 N N N 25.176 -16.033 9.344 -7.932 -2.794 0.739 H16 3VL 57 3VL H17 H17 H 0 1 N N N 26.227 -17.412 12.451 -5.281 -4.190 0.898 H17 3VL 58 3VL H18 H18 H 0 1 N N N 26.631 -17.093 15.535 -0.352 -2.341 0.947 H18 3VL 59 3VL H19 H19 H 0 1 N N N 26.321 -16.389 18.734 1.005 -0.022 2.019 H19 3VL 60 3VL H20 H20 H 0 1 N N N 27.935 -15.849 20.644 1.687 -2.082 1.628 H20 3VL 61 3VL H21 H21 H 0 1 N N N 28.433 -17.505 18.822 3.434 -3.509 0.629 H21 3VL 62 3VL H22 H22 H 0 1 N N N 29.768 -17.366 20.015 2.225 -3.068 -0.602 H22 3VL 63 3VL H23 H23 H 0 1 N N N 29.925 -13.782 18.272 4.104 0.368 0.467 H23 3VL 64 3VL H24 H24 H 0 1 N N N 30.897 -12.330 20.029 6.033 -0.711 2.571 H24 3VL 65 3VL H25 H25 H 0 1 N N N 32.015 -13.651 20.511 6.348 0.636 1.450 H25 3VL 66 3VL H26 H26 H 0 1 N N N 32.167 -12.891 18.890 5.103 0.800 2.711 H26 3VL 67 3VL H27 H27 H 0 1 N N N 31.845 -15.168 17.729 5.948 -0.961 -0.489 H27 3VL 68 3VL H28 H28 H 0 1 N N N 32.722 -15.305 19.905 6.475 -2.196 1.489 H28 3VL 69 3VL H29 H29 H 0 1 N N N 29.626 -16.032 17.269 3.692 -1.270 -1.433 H29 3VL 70 3VL H31 H31 H 0 1 N N N 30.484 -18.857 19.337 3.304 -2.904 -3.201 H31 3VL 71 3VL H32 H32 H 0 1 N N N 31.499 -19.678 18.103 4.205 -4.438 -3.187 H32 3VL 72 3VL H33 H33 H 0 1 N N N 32.176 -18.320 19.064 2.937 -4.140 -1.975 H33 3VL 73 3VL H34 H34 H 0 1 N N N 32.218 -18.522 16.214 6.615 -2.166 -1.734 H34 3VL 74 3VL H35 H35 H 0 1 N N N 31.384 -17.020 15.686 6.290 -3.319 -3.051 H35 3VL 75 3VL H36 H36 H 0 1 N N N 32.642 -16.947 16.967 5.511 -1.719 -3.057 H36 3VL 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 3VL C14 C15 DOUB Y N 1 3VL C14 C13 SING Y N 2 3VL C15 C16 SING Y N 3 3VL C13 C12 DOUB Y N 4 3VL C16 O5 SING N N 5 3VL C16 C17 DOUB Y N 6 3VL C12 C17 SING Y N 7 3VL C12 C11 SING N N 8 3VL C17 C18 SING N N 9 3VL O4 C11 DOUB N N 10 3VL C11 C10 SING N N 11 3VL C18 O6 DOUB N N 12 3VL C18 C19 SING N N 13 3VL C10 C19 DOUB Y N 14 3VL C10 C9 SING Y N 15 3VL C19 C20 SING Y N 16 3VL C9 C8 DOUB Y N 17 3VL C20 O7 SING N N 18 3VL C20 C21 DOUB Y N 19 3VL C30 N1 SING N N 20 3VL C8 C21 SING Y N 21 3VL C8 C5 SING N N 22 3VL C21 C22 SING N N 23 3VL N1 C28 SING N N 24 3VL N1 C29 SING N N 25 3VL C28 C27 SING N N 26 3VL C28 C24 SING N N 27 3VL O3 C6 SING N N 28 3VL O3 C7 SING N N 29 3VL C5 C6 SING N N 30 3VL C5 C3 SING N N 31 3VL C27 C25 SING N N 32 3VL C27 O10 SING N N 33 3VL C22 O8 SING N N 34 3VL C22 C4 SING N N 35 3VL O8 C23 SING N N 36 3VL C6 O2 DOUB N N 37 3VL C25 C26 SING N N 38 3VL C25 O9 SING N N 39 3VL C24 C23 SING N N 40 3VL O1 C3 SING N N 41 3VL C23 O9 SING N N 42 3VL C3 C4 SING N N 43 3VL C3 C2 SING N N 44 3VL C1 C2 SING N N 45 3VL C1 H1 SING N N 46 3VL C1 H2 SING N N 47 3VL C1 H3 SING N N 48 3VL C2 H4 SING N N 49 3VL C2 H5 SING N N 50 3VL C4 H6 SING N N 51 3VL C4 H7 SING N N 52 3VL O1 H8 SING N N 53 3VL C5 H9 SING N N 54 3VL C7 H10 SING N N 55 3VL C7 H11 SING N N 56 3VL C7 H12 SING N N 57 3VL C9 H13 SING N N 58 3VL C13 H14 SING N N 59 3VL C14 H15 SING N N 60 3VL C15 H16 SING N N 61 3VL O5 H17 SING N N 62 3VL O7 H18 SING N N 63 3VL C22 H19 SING N N 64 3VL C23 H20 SING N N 65 3VL C24 H21 SING N N 66 3VL C24 H22 SING N N 67 3VL C25 H23 SING N N 68 3VL C26 H24 SING N N 69 3VL C26 H25 SING N N 70 3VL C26 H26 SING N N 71 3VL C27 H27 SING N N 72 3VL O10 H28 SING N N 73 3VL C28 H29 SING N N 74 3VL C29 H31 SING N N 75 3VL C29 H32 SING N N 76 3VL C29 H33 SING N N 77 3VL C30 H34 SING N N 78 3VL C30 H35 SING N N 79 3VL C30 H36 SING N N 80 # # 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 3VL SMILES ACDLabs 12.01 "O=C(OC)C5c3cc2C(=O)c1cccc(O)c1C(=O)c2c(O)c3C(OC4OC(C(O)C(N(C)C)C4)C)CC5(O)CC" 3VL InChI InChI 1.03 "InChI=1S/C30H35NO10/c1-6-30(38)12-19(41-20-11-17(31(3)4)25(33)13(2)40-20)22-15(24(30)29(37)39-5)10-16-23(28(22)36)27(35)21-14(26(16)34)8-7-9-18(21)32/h7-10,13,17,19-20,24-25,32-33,36,38H,6,11-12H2,1-5H3/t13-,17-,19-,20-,24-,25+,30+/m0/s1" 3VL InChIKey InChI 1.03 LJZPVWKMAYDYAS-QKKPTTNWSA-N 3VL SMILES_CANONICAL CACTVS 3.385 "CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)N(C)C)c3c(O)c4C(=O)c5c(O)cccc5C(=O)c4cc3[C@H]1C(=O)OC" 3VL SMILES CACTVS 3.385 "CC[C]1(O)C[CH](O[CH]2C[CH]([CH](O)[CH](C)O2)N(C)C)c3c(O)c4C(=O)c5c(O)cccc5C(=O)c4cc3[CH]1C(=O)OC" 3VL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@]1(C[C@@H](c2c(cc3c(c2O)C(=O)c4c(cccc4O)C3=O)[C@H]1C(=O)OC)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N(C)C)O" 3VL SMILES "OpenEye OEToolkits" 1.7.6 "CCC1(CC(c2c(cc3c(c2O)C(=O)c4c(cccc4O)C3=O)C1C(=O)OC)OC5CC(C(C(O5)C)O)N(C)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 3VL "SYSTEMATIC NAME" ACDLabs 12.01 "methyl (1R,2R,4S)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-4-{[2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate" 3VL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-6-methyl-5-oxidanyl-oxan-2-yl]oxy-2-ethyl-2,5,7-tris(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1H-tetracene-1-carboxylate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3VL "Create component" 2014-11-14 EBI 3VL "Modify synonyms" 2015-07-16 EBI 3VL "Initial release" 2015-07-29 RCSB 3VL "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 3VL _pdbx_chem_comp_synonyms.name "aclacinomycin T" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##