data_3GT # _chem_comp.id 3GT _chem_comp.name "(3beta,4beta,5beta,10beta,11E,13E)-maytansine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H46 Cl N3 O10" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-17 _chem_comp.pdbx_modified_date 2014-09-05 _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 692.196 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3GT _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 4TV8 _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 3GT CBJ C1 C 0 1 N N N 29.701 -24.112 -43.798 1.565 -2.175 -3.235 CBJ 3GT 1 3GT CBI C2 C 0 1 N N R 28.685 -23.102 -43.268 1.449 -2.876 -1.879 CBI 3GT 2 3GT OBK O1 O 0 1 N N N 28.948 -22.732 -41.919 2.319 -3.979 -1.625 OBK 3GT 3 3GT CBH C3 C 0 1 N N S 29.150 -21.700 -42.895 2.645 -2.775 -0.929 CBH 3GT 4 3GT CBF C4 C 0 1 N N R 30.640 -21.468 -43.089 3.855 -1.968 -1.401 CBF 3GT 5 3GT CBG C5 C 0 1 N N N 31.239 -20.940 -41.792 5.017 -2.917 -1.702 CBG 3GT 6 3GT CBA C6 C 0 1 N N S 30.897 -20.489 -44.233 4.268 -0.989 -0.301 CBA 3GT 7 3GT CAZ C7 C 0 1 N N N 30.212 -20.940 -45.523 3.890 0.438 -0.707 CAZ 3GT 8 3GT OBB O2 O 0 1 N N N 32.307 -20.355 -44.417 5.697 -1.076 -0.080 OBB 3GT 9 3GT CBC C8 C 0 1 N N N 32.633 -19.433 -45.491 6.326 -0.027 0.462 CBC 3GT 10 3GT OBE O3 O 0 1 N N N 33.693 -18.829 -45.428 7.510 -0.135 0.710 OBE 3GT 11 3GT NBD N1 N 0 1 N N N 31.780 -19.283 -46.497 5.727 1.133 0.746 NBD 3GT 12 3GT CAW C9 C 0 1 N N S 30.727 -20.246 -46.777 4.331 1.401 0.399 CAW 3GT 13 3GT OBL O4 O 0 1 N N N 29.638 -19.518 -47.345 3.511 1.210 1.554 OBL 3GT 14 3GT CAV C10 C 0 1 N N R 31.167 -21.301 -47.800 4.202 2.843 -0.086 CAV 3GT 15 3GT OAX O5 O 0 1 N N N 31.564 -20.642 -49.005 4.378 3.729 1.021 OAX 3GT 16 3GT CAY C11 C 0 1 N N N 32.930 -20.894 -49.313 4.942 4.994 0.670 CAY 3GT 17 3GT CAU C12 C 0 1 N N N 30.015 -22.258 -48.086 2.852 3.082 -0.700 CAU 3GT 18 3GT CAT C13 C 0 1 N N N 30.090 -23.557 -47.777 1.760 3.169 0.054 CAT 3GT 19 3GT CAJ C14 C 0 1 N N N 28.967 -24.447 -48.045 0.479 3.550 -0.560 CAJ 3GT 20 3GT CAH C15 C 0 1 N N N 28.976 -25.715 -47.601 -0.655 3.486 0.127 CAH 3GT 21 3GT CAI C16 C 0 1 N N N 30.148 -26.244 -46.823 -0.652 2.983 1.548 CAI 3GT 22 3GT CAG C17 C 0 1 N N N 27.808 -26.637 -47.873 -1.943 3.938 -0.512 CAG 3GT 23 3GT CAF C18 C 0 1 Y N N 27.114 -26.995 -46.578 -2.876 2.774 -0.706 CAF 3GT 24 3GT CAE C19 C 0 1 Y N N 26.242 -26.085 -45.989 -2.391 1.529 -1.058 CAE 3GT 25 3GT CAA C20 C 0 1 Y N N 27.333 -28.241 -45.994 -4.236 2.963 -0.531 CAA 3GT 26 3GT CAB C21 C 0 1 Y N N 26.679 -28.556 -44.805 -5.114 1.906 -0.717 CAB 3GT 27 3GT OAK O6 O 0 1 N N N 26.883 -29.778 -44.211 -6.450 2.096 -0.549 OAK 3GT 28 3GT CAL C22 C 0 1 N N N 26.354 -30.952 -44.832 -6.878 3.409 -0.182 CAL 3GT 29 3GT CAC C23 C 0 1 Y N N 25.818 -27.642 -44.218 -4.632 0.657 -1.074 CAC 3GT 30 3GT CL1 CL1 CL 0 0 N N N 24.984 -28.069 -42.692 -5.729 -0.668 -1.305 CL1 3GT 31 3GT CAD C24 C 0 1 Y N N 25.600 -26.405 -44.798 -3.265 0.468 -1.246 CAD 3GT 32 3GT NAN N2 N 0 1 N N N 24.717 -25.490 -44.205 -2.790 -0.797 -1.623 NAN 3GT 33 3GT CAO C25 C 0 1 N N N 23.322 -25.578 -44.613 -3.724 -1.902 -1.848 CAO 3GT 34 3GT CAP C26 C 0 1 N N N 25.166 -24.606 -43.310 -1.457 -0.985 -1.777 CAP 3GT 35 3GT OAR O7 O 0 1 N N N 24.417 -23.841 -42.724 -0.676 -0.089 -1.533 OAR 3GT 36 3GT CAQ C27 C 0 1 N N N 26.650 -24.543 -43.027 -0.960 -2.324 -2.256 CAQ 3GT 37 3GT CAS C28 C 0 1 N N S 27.203 -23.238 -43.593 0.053 -2.890 -1.253 CAS 3GT 38 3GT OBM O8 O 0 1 N N N 27.006 -23.180 -45.008 0.053 -2.075 -0.051 OBM 3GT 39 3GT C C29 C 0 1 N N N 26.635 -21.849 -45.478 -0.798 -2.428 0.925 C 3GT 40 3GT O O9 O 0 1 N N N 26.524 -20.934 -44.676 -1.520 -3.386 0.780 O 3GT 41 3GT CA C30 C 0 1 N N S 26.396 -21.604 -46.945 -0.854 -1.629 2.201 CA 3GT 42 3GT CB C31 C 0 1 N N N 26.206 -20.111 -47.221 0.517 -1.655 2.880 CB 3GT 43 3GT N N3 N 0 1 N N N 25.284 -22.368 -47.515 -1.855 -2.212 3.099 N 3GT 44 3GT CBT C32 C 0 1 N N N 25.571 -23.053 -48.767 -1.711 -3.597 3.554 CBT 3GT 45 3GT CBS C33 C 0 1 N N N 24.086 -22.405 -46.921 -2.907 -1.474 3.506 CBS 3GT 46 3GT OBV O10 O 0 1 N N N 23.776 -21.708 -45.968 -2.981 -0.303 3.199 OBV 3GT 47 3GT CBU C34 C 0 1 N N N 23.110 -23.384 -47.504 -3.991 -2.105 4.341 CBU 3GT 48 3GT H1 H1 H 0 1 N N N 30.708 -23.836 -43.452 2.568 -2.322 -3.635 H1 3GT 49 3GT H2 H2 H 0 1 N N N 29.448 -25.116 -43.426 0.834 -2.595 -3.925 H2 3GT 50 3GT H3 H3 H 0 1 N N N 29.679 -24.112 -44.898 1.377 -1.109 -3.110 H3 3GT 51 3GT H4 H4 H 0 1 N N N 28.452 -20.855 -42.991 2.437 -2.730 0.140 H4 3GT 52 3GT H5 H5 H 0 1 N N N 31.118 -22.428 -43.333 3.595 -1.414 -2.303 H5 3GT 53 3GT H6 H6 H 0 1 N N N 31.045 -21.656 -40.980 4.721 -3.618 -2.483 H6 3GT 54 3GT H7 H7 H 0 1 N N N 32.324 -20.811 -41.915 5.879 -2.341 -2.038 H7 3GT 55 3GT H8 H8 H 0 1 N N N 30.780 -19.971 -41.544 5.279 -3.469 -0.799 H8 3GT 56 3GT H9 H9 H 0 1 N N N 30.474 -19.515 -43.947 3.749 -1.245 0.624 H9 3GT 57 3GT H10 H10 H 0 1 N N N 29.135 -20.735 -45.432 4.391 0.697 -1.639 H10 3GT 58 3GT H11 H11 H 0 1 N N N 30.370 -22.022 -45.638 2.810 0.505 -0.842 H11 3GT 59 3GT H12 H12 H 0 1 N N N 31.865 -18.478 -47.084 6.236 1.823 1.199 H12 3GT 60 3GT H13 H13 H 0 1 N N N 29.345 -18.856 -46.731 3.737 1.786 2.296 H13 3GT 61 3GT H14 H14 H 0 1 N N N 32.010 -21.871 -47.382 4.974 3.042 -0.830 H14 3GT 62 3GT H15 H15 H 0 1 N N N 33.199 -20.373 -50.244 5.043 5.608 1.565 H15 3GT 63 3GT H16 H16 H 0 1 N N N 33.564 -20.529 -48.492 5.924 4.842 0.222 H16 3GT 64 3GT H17 H17 H 0 1 N N N 33.083 -21.976 -49.442 4.290 5.497 -0.044 H17 3GT 65 3GT H18 H18 H 0 1 N N N 29.117 -21.878 -48.549 2.759 3.179 -1.775 H18 3GT 66 3GT H19 H19 H 0 1 N N N 30.989 -23.950 -47.326 1.822 3.015 1.118 H19 3GT 67 3GT H20 H20 H 0 1 N N N 28.119 -24.083 -48.606 0.465 3.888 -1.588 H20 3GT 68 3GT H21 H21 H 0 1 N N N 29.965 -27.294 -46.552 -0.084 3.670 2.175 H21 3GT 69 3GT H22 H22 H 0 1 N N N 31.057 -26.178 -47.439 -1.678 2.922 1.914 H22 3GT 70 3GT H23 H23 H 0 1 N N N 30.280 -25.647 -45.909 -0.194 1.995 1.583 H23 3GT 71 3GT H24 H24 H 0 1 N N N 27.094 -26.132 -48.541 -2.421 4.679 0.129 H24 3GT 72 3GT H25 H25 H 0 1 N N N 28.174 -27.555 -48.355 -1.724 4.389 -1.480 H25 3GT 73 3GT H26 H26 H 0 1 N N N 26.063 -25.128 -46.458 -1.329 1.382 -1.186 H26 3GT 74 3GT H27 H27 H 0 1 N N N 28.001 -28.953 -46.457 -4.614 3.935 -0.250 H27 3GT 75 3GT H28 H28 H 0 1 N N N 26.609 -31.834 -44.226 -6.421 3.688 0.767 H28 3GT 76 3GT H29 H29 H 0 1 N N N 25.260 -30.864 -44.910 -6.576 4.118 -0.953 H29 3GT 77 3GT H30 H30 H 0 1 N N N 26.786 -31.061 -45.838 -7.963 3.423 -0.081 H30 3GT 78 3GT H31 H31 H 0 1 N N N 22.735 -24.814 -44.082 -4.427 -1.629 -2.635 H31 3GT 79 3GT H32 H32 H 0 1 N N N 23.246 -25.410 -45.698 -3.170 -2.791 -2.148 H32 3GT 80 3GT H33 H33 H 0 1 N N N 22.931 -26.576 -44.368 -4.271 -2.109 -0.928 H33 3GT 81 3GT H34 H34 H 0 1 N N N 27.154 -25.396 -43.504 -1.801 -3.011 -2.348 H34 3GT 82 3GT H35 H35 H 0 1 N N N 26.821 -24.577 -41.941 -0.480 -2.207 -3.228 H35 3GT 83 3GT H36 H36 H 0 1 N N N 26.669 -22.404 -43.115 -0.220 -3.914 -0.997 H36 3GT 84 3GT H37 H37 H 0 1 N N N 27.311 -21.909 -47.474 -1.128 -0.599 1.973 H37 3GT 85 3GT H38 H38 H 0 1 N N N 27.046 -19.548 -46.789 0.476 -1.077 3.803 H38 3GT 86 3GT H39 H39 H 0 1 N N N 26.171 -19.941 -48.307 0.790 -2.685 3.108 H39 3GT 87 3GT H40 H40 H 0 1 N N N 25.264 -19.771 -46.766 1.261 -1.221 2.212 H40 3GT 88 3GT H41 H41 H 0 1 N N N 24.674 -23.592 -49.105 -1.219 -3.610 4.527 H41 3GT 89 3GT H42 H42 H 0 1 N N N 25.864 -22.316 -49.529 -2.697 -4.055 3.639 H42 3GT 90 3GT H43 H43 H 0 1 N N N 26.392 -23.768 -48.614 -1.111 -4.155 2.836 H43 3GT 91 3GT H44 H44 H 0 1 N N N 22.164 -23.337 -46.944 -3.770 -1.953 5.398 H44 3GT 92 3GT H45 H45 H 0 1 N N N 22.925 -23.133 -48.559 -4.949 -1.644 4.100 H45 3GT 93 3GT H46 H46 H 0 1 N N N 23.526 -24.400 -47.437 -4.038 -3.173 4.129 H46 3GT 94 # 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 3GT CAY OAX SING N N 1 3GT OAX CAV SING N N 2 3GT CBT N SING N N 3 3GT CAU CAV SING N N 4 3GT CAU CAT DOUB N E 5 3GT CAJ CAT SING N N 6 3GT CAJ CAH DOUB N E 7 3GT CAG CAH SING N N 8 3GT CAG CAF SING N N 9 3GT CAV CAW SING N N 10 3GT CAH CAI SING N N 11 3GT N CA SING N N 12 3GT N CBS SING N N 13 3GT CBU CBS SING N N 14 3GT OBL CAW SING N N 15 3GT CB CA SING N N 16 3GT CA C SING N N 17 3GT CBS OBV DOUB N N 18 3GT CAW NBD SING N N 19 3GT CAW CAZ SING N N 20 3GT CAF CAA DOUB Y N 21 3GT CAF CAE SING Y N 22 3GT NBD CBC SING N N 23 3GT CAA CAB SING Y N 24 3GT CAE CAD DOUB Y N 25 3GT CAZ CBA SING N N 26 3GT CBC OBE DOUB N N 27 3GT CBC OBB SING N N 28 3GT C OBM SING N N 29 3GT C O DOUB N N 30 3GT OBM CAS SING N N 31 3GT CAL OAK SING N N 32 3GT CAB CAC DOUB Y N 33 3GT CAB OAK SING N N 34 3GT CAD CAC SING Y N 35 3GT CAD NAN SING N N 36 3GT CAO NAN SING N N 37 3GT OBB CBA SING N N 38 3GT CBA CBF SING N N 39 3GT CAC CL1 SING N N 40 3GT NAN CAP SING N N 41 3GT CBJ CBI SING N N 42 3GT CAS CBI SING N N 43 3GT CAS CAQ SING N N 44 3GT CAP CAQ SING N N 45 3GT CAP OAR DOUB N N 46 3GT CBI CBH SING N N 47 3GT CBI OBK SING N N 48 3GT CBF CBH SING N N 49 3GT CBF CBG SING N N 50 3GT CBH OBK SING N N 51 3GT CBJ H1 SING N N 52 3GT CBJ H2 SING N N 53 3GT CBJ H3 SING N N 54 3GT CBH H4 SING N N 55 3GT CBF H5 SING N N 56 3GT CBG H6 SING N N 57 3GT CBG H7 SING N N 58 3GT CBG H8 SING N N 59 3GT CBA H9 SING N N 60 3GT CAZ H10 SING N N 61 3GT CAZ H11 SING N N 62 3GT NBD H12 SING N N 63 3GT OBL H13 SING N N 64 3GT CAV H14 SING N N 65 3GT CAY H15 SING N N 66 3GT CAY H16 SING N N 67 3GT CAY H17 SING N N 68 3GT CAU H18 SING N N 69 3GT CAT H19 SING N N 70 3GT CAJ H20 SING N N 71 3GT CAI H21 SING N N 72 3GT CAI H22 SING N N 73 3GT CAI H23 SING N N 74 3GT CAG H24 SING N N 75 3GT CAG H25 SING N N 76 3GT CAE H26 SING N N 77 3GT CAA H27 SING N N 78 3GT CAL H28 SING N N 79 3GT CAL H29 SING N N 80 3GT CAL H30 SING N N 81 3GT CAO H31 SING N N 82 3GT CAO H32 SING N N 83 3GT CAO H33 SING N N 84 3GT CAQ H34 SING N N 85 3GT CAQ H35 SING N N 86 3GT CAS H36 SING N N 87 3GT CA H37 SING N N 88 3GT CB H38 SING N N 89 3GT CB H39 SING N N 90 3GT CB H40 SING N N 91 3GT CBT H41 SING N N 92 3GT CBT H42 SING N N 93 3GT CBT H43 SING N N 94 3GT CBU H44 SING N N 95 3GT CBU H45 SING N N 96 3GT CBU H46 SING N N 97 # 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 3GT SMILES ACDLabs 12.01 "O=C(N(C)C(C(=O)OC3CC(=O)N(c1c(Cl)c(OC)cc(c1)CC(=CC=CC(OC)C2(O)NC(=O)OC(C2)C(C)C4OC34C)C)C)C)C" 3GT InChI InChI 1.03 ;InChI=1S/C34H46ClN3O10/c1-18-11-10-12-26(45-9)34(43)17-25(46-32(42)36-34)19(2)30-33(5,48-30)27(47-31(41)20(3)37(6)21(4)39)16-28(40)38(7)23-14-22(13-18)15-24(44-8)29(23)35/h10-12,14-15,19-20,25-27,30,43H,13,16-17H2,1-9H3,(H,36,42)/b12-10+,18-11+/t19-,20+,25+,26-,27+,30+,33+,34+/m1/s1 ; 3GT InChIKey InChI 1.03 WKPWGQKGSOKKOO-RSFHAFMBSA-N 3GT SMILES_CANONICAL CACTVS 3.385 "CO[C@@H]1\C=C\C=C(/C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]3(C)O[C@H]3[C@H](C)[C@@H]4C[C@@]1(O)NC(=O)O4" 3GT SMILES CACTVS 3.385 "CO[CH]1C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[CH](OC(=O)[CH](C)N(C)C(C)=O)[C]3(C)O[CH]3[CH](C)[CH]4C[C]1(O)NC(=O)O4" 3GT SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/Cc3cc(c(c(c3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)C)C)\C)OC)(NC(=O)O2)O" 3GT SMILES "OpenEye OEToolkits" 1.9.2 "CC1C2CC(C(C=CC=C(Cc3cc(c(c(c3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)C)C)C)OC)(NC(=O)O2)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 3GT "SYSTEMATIC NAME" ACDLabs 12.01 "(3beta,4beta,5beta,10beta,11E,13E)-maytansine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3GT "Create component" 2014-08-17 EBI 3GT "Initial release" 2014-08-27 RCSB 3GT "Modify descriptor" 2014-09-05 RCSB #