data_NCG # _chem_comp.id NCG _chem_comp.name "[(R)-4-((1,3-DIOXOLANE-2-OXY)-4-(S)-YL)-4-HYDROXY]-(R)-10-(2-METHYLAMINO-5-METHYL-2,6-DIDEOXYGALACTOPYRANOSYL-OXY)-(R)-11-(2-HYDROXY-5-METHYL-7-METHOXY-1-NAPHTHOYL-OXY)-(R)-12-S-GLUTATHIONYL-4,10,11,12-TETRAHYDROINDACENE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAD _chem_comp.formula "C45 H52 N4 O18 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "NCSI-GLU; NEOCARZINOSTATIN-GLUTATHIONE CHROMOPHORE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-09-26 _chem_comp.pdbx_modified_date 2020-05-27 _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 968.975 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NCG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _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 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 NCG C1 C1 C 0 1 Y N N -3.481 0.448 4.473 1.095 -3.658 -0.907 C1 NCG 1 NCG C2 C2 C 0 1 Y N N -3.320 -0.595 3.615 1.951 -4.750 -0.968 C2 NCG 2 NCG C3 C3 C 0 1 Y N N -3.303 -1.875 4.076 2.438 -5.088 -2.220 C3 NCG 3 NCG C4 C4 C 0 1 Y N N -3.441 -2.127 5.457 2.087 -4.357 -3.376 C4 NCG 4 NCG C5 C5 C 0 1 Y N N -3.592 -1.080 6.312 1.236 -3.264 -3.314 C5 NCG 5 NCG C6 C6 C 0 1 Y N N -3.623 0.200 5.853 0.747 -2.923 -2.059 C6 NCG 6 NCG C7 C7 C 0 1 N N N -3.155 -3.143 3.393 3.337 -6.168 -2.594 C7 NCG 7 NCG C8 C8 C 0 1 N N N -3.209 -4.166 4.348 3.528 -6.109 -3.921 C8 NCG 8 NCG C9 C9 C 0 1 N N R -3.390 -3.572 5.724 2.774 -4.964 -4.571 C9 NCG 9 NCG C10 C10 C 0 1 N N S -3.767 1.486 6.552 -0.171 -1.783 -1.719 C10 NCG 10 NCG C11 C11 C 0 1 N N S -3.111 2.484 5.597 -0.632 -2.167 -0.291 C11 NCG 11 NCG C12 C12 C 0 1 N N R -3.525 1.900 4.246 0.449 -3.082 0.317 C12 NCG 12 NCG C13 C13 C 0 1 N N R -4.694 -4.051 6.364 3.706 -3.988 -5.280 C13 NCG 13 NCG O14 O14 O 0 1 N N N -5.797 -3.418 5.763 2.980 -2.843 -5.722 O14 NCG 14 NCG C15 C15 C 0 1 N N N -6.375 -2.672 6.734 3.547 -2.428 -6.895 C15 NCG 15 NCG O16 O16 O 0 1 N N N -5.805 -2.728 7.961 4.437 -3.358 -7.355 O16 NCG 16 NCG C17 C17 C 0 1 N N N -4.749 -3.650 7.839 4.283 -4.523 -6.557 C17 NCG 17 NCG O19 O19 O 0 1 N N N -7.358 -1.974 6.518 3.292 -1.372 -7.455 O19 NCG 18 NCG O26 O26 O 0 1 N N N -1.711 2.465 5.737 -1.847 -2.919 -0.388 O26 NCG 19 NCG C27 C27 C 0 1 N N N -1.294 3.247 6.761 -2.902 -2.263 -0.934 C27 NCG 20 NCG O28 O28 O 0 1 N N N -2.122 3.523 7.622 -2.907 -1.112 -1.341 O28 NCG 21 NCG O29 O29 O 0 1 N N N -2.283 -3.883 6.531 1.810 -5.446 -5.498 O29 NCG 22 NCG C68 C68 C 0 1 Y N N 0.084 3.723 6.844 -4.094 -3.147 -0.976 C68 NCG 23 NCG C69 C69 C 0 1 Y N N 1.678 2.504 3.754 -3.778 -4.796 -4.295 C69 NCG 24 NCG C70 C70 C 0 1 Y N N 0.705 2.734 4.710 -3.496 -3.974 -3.202 C70 NCG 25 NCG C71 C71 C 0 1 Y N N 1.047 3.466 5.857 -4.345 -3.954 -2.084 C71 NCG 26 NCG C72 C72 C 0 1 Y N N 2.374 3.949 6.009 -5.495 -4.778 -2.072 C72 NCG 27 NCG C73 C73 C 0 1 Y N N 3.346 3.702 5.028 -5.763 -5.599 -3.180 C73 NCG 28 NCG C74 C74 C 0 1 Y N N 2.967 2.979 3.912 -4.909 -5.606 -4.284 C74 NCG 29 NCG C75 C75 C 0 1 Y N N 0.470 4.478 7.937 -4.931 -3.126 0.128 C75 NCG 30 NCG C76 C76 C 0 1 Y N N 1.761 4.949 8.086 -6.062 -3.937 0.138 C76 NCG 31 NCG C77 C77 C 0 1 Y N N 2.740 4.688 7.145 -6.344 -4.758 -0.954 C77 NCG 32 NCG O82 O82 O 0 1 N N N -0.453 4.780 8.917 -4.680 -2.334 1.208 O82 NCG 33 NCG C83 C83 C 0 1 N N N 4.763 4.205 5.168 -6.961 -6.495 -3.234 C83 NCG 34 NCG O87 O87 O 0 1 N N N 1.391 1.793 2.607 -2.944 -4.806 -5.371 O87 NCG 35 NCG C88 C88 C 0 1 N N N 0.137 1.160 2.694 -3.292 -5.668 -6.453 C88 NCG 36 NCG C94 C94 C 0 1 N N R -6.399 3.063 2.281 2.120 -1.441 3.227 C94 NCG 37 NCG C95 C95 C 0 1 N N R -5.172 2.206 2.594 1.112 -2.271 2.424 C95 NCG 38 NCG O96 O96 O 0 1 N N N -5.447 0.846 2.360 0.975 -3.583 2.983 O96 NCG 39 NCG C97 C97 C 0 1 N N R -6.476 0.335 3.173 2.206 -4.318 3.034 C97 NCG 40 NCG C98 C98 C 0 1 N N R -7.604 2.566 3.080 3.464 -2.160 3.362 C98 NCG 41 NCG C99 C99 C 0 1 N N R -7.784 1.063 2.861 3.240 -3.580 3.894 C99 NCG 42 NCG OXS O100 O 0 1 N N N -8.158 0.812 1.530 2.760 -3.518 5.240 OXS NCG 43 NCG CXU C102 C 0 1 N N N -6.642 -1.159 2.895 1.881 -5.704 3.581 CXU NCG 44 NCG OXX O105 O 0 1 N N N -4.840 2.310 3.958 1.412 -2.325 1.031 OXX NCG 45 NCG NX0 N108 N 0 1 N N N -6.132 4.458 2.572 2.313 -0.123 2.564 NX0 NCG 46 NCG CX2 C110 C 0 1 N N N -5.803 5.007 3.874 3.176 0.820 3.323 CX2 NCG 47 NCG OXA O118 O 0 1 N N N -8.762 3.242 2.663 4.322 -1.471 4.267 OXA NCG 48 NCG N N N 0 1 N N N -7.258 2.437 9.095 0.052 2.859 -2.566 N NCG 49 NCG CA CA C 0 1 N N R -7.355 1.097 8.527 -0.345 2.366 -1.271 CA NCG 50 NCG CB CB C 0 1 N N N -6.040 0.663 7.879 -0.691 0.876 -1.295 CB NCG 51 NCG SG SG S 0 1 N N N -5.510 1.913 6.697 0.702 -0.188 -1.736 SG NCG 52 NCG C C C 0 1 N N N -7.721 0.058 9.588 0.739 2.720 -0.255 C NCG 53 NCG O5 O5 O 0 1 N N N -7.566 0.323 10.774 1.938 2.716 -0.525 O5 NCG 54 NCG N1 N1 N 0 1 N N N -8.252 -1.232 9.193 0.210 3.016 0.994 N1 NCG 55 NCG C21 C21 C 0 1 N N N -7.783 -2.291 10.079 1.037 3.357 2.128 C21 NCG 56 NCG C22 C22 C 0 1 N N N -8.724 -2.532 11.261 1.235 4.842 2.148 C22 NCG 57 NCG O2 O2 O 0 1 N N N -8.274 -2.639 12.395 0.767 5.647 1.357 O2 NCG 58 NCG O3 O3 O 0 1 N N N -10.085 -2.643 11.056 2.028 5.190 3.194 O3 NCG 59 NCG C20 C20 C 0 1 N N N -7.273 3.432 8.041 -0.858 3.346 -3.497 C20 NCG 60 NCG O34 O34 O 0 1 N N N -7.971 3.256 7.050 -2.072 3.411 -3.326 O34 NCG 61 NCG C18 C18 C 0 1 N N N -6.434 4.706 8.158 -0.166 3.826 -4.762 C18 NCG 62 NCG C14 C14 C 0 1 N N N -4.980 4.371 8.492 -1.129 4.373 -5.817 C14 NCG 63 NCG C16 C16 C 0 1 N N R -4.151 5.655 8.553 -0.431 4.820 -7.104 C16 NCG 64 NCG C19 C19 C 0 1 N N N -3.777 6.132 7.148 -1.451 5.324 -8.106 C19 NCG 65 NCG O1 O1 O 0 1 N N N -4.223 5.567 6.157 -1.683 4.814 -9.195 O1 NCG 66 NCG O4 O4 O 0 1 N N N -2.933 7.213 6.990 -2.062 6.460 -7.680 O4 NCG 67 NCG N2 N2 N 0 1 N N N -2.955 5.434 9.342 0.278 3.744 -7.747 N2 NCG 68 NCG H8 H8 H 0 1 N N N -3.214 -0.406 2.557 2.221 -5.308 -0.079 H8 NCG 69 NCG H2 H2 H 0 1 N N N -3.696 -1.277 7.369 0.968 -2.703 -4.201 H2 NCG 70 NCG H6 H6 H 0 1 N N N -3.027 -3.287 2.331 3.758 -6.886 -1.909 H6 NCG 71 NCG H5 H5 H 0 1 N N N -3.130 -5.227 4.161 4.148 -6.802 -4.473 H5 NCG 72 NCG H12 H12 H 0 1 N N N -3.285 1.469 7.529 -1.017 -1.748 -2.414 H12 NCG 73 NCG H11 H11 H 0 1 N N N -3.515 3.487 5.732 -0.853 -1.299 0.339 H11 NCG 74 NCG H10 H10 H 0 1 N N N -2.843 2.197 3.449 0.030 -3.861 0.962 H10 NCG 75 NCG H13 H13 H 0 1 N N N -4.788 -5.132 6.270 4.489 -3.643 -4.596 H13 NCG 76 NCG H14A H14A H 0 0 N N N -4.949 -4.553 8.416 5.248 -5.015 -6.405 H14A NCG 77 NCG H14B H14B H 0 0 N N N -3.817 -3.198 8.179 3.612 -5.212 -7.082 H14B NCG 78 NCG H66 H66 H 0 1 N N N -2.202 -4.827 6.531 2.113 -6.321 -5.786 H66 NCG 79 NCG H8B "H8''" H 0 1 N N N -0.296 2.355 4.564 -2.603 -3.354 -3.245 H8B NCG 80 NCG H6B "H6''" H 0 1 N N N 3.220 3.585 3.011 -5.123 -6.245 -5.137 H6B NCG 81 NCG H3B "H3''" H 0 1 N N N 2.010 5.535 8.959 -6.732 -3.936 0.994 H3B NCG 82 NCG H4B "H4''" H 0 1 N N N 3.605 4.191 7.643 -7.236 -5.377 -0.907 H4B NCG 83 NCG H92 H92 H 0 1 N N N -0.002 5.134 9.673 -4.893 -2.808 2.027 H92 NCG 84 NCG HNM1 HNM1 H 0 0 N N N 5.178 4.384 4.187 -6.665 -7.501 -3.548 HNM1 NCG 85 NCG HNM2 HNM2 H 0 0 N N N 5.359 3.464 5.681 -7.447 -6.560 -2.254 HNM2 NCG 86 NCG HNM3 HNM3 H 0 0 N N N 4.769 5.127 5.732 -7.707 -6.111 -3.938 HNM3 NCG 87 NCG H7M1 H7M1 H 0 0 N N N -0.022 0.517 1.829 -4.166 -6.264 -6.179 H7M1 NCG 88 NCG H7M2 H7M2 H 0 0 N N N -0.662 1.901 2.722 -2.448 -6.324 -6.682 H7M2 NCG 89 NCG H7M3 H7M3 H 0 0 N N N 0.078 0.548 3.595 -3.527 -5.061 -7.330 H7M3 NCG 90 NCG "H2'" "H2'" H 0 1 N N N -6.632 3.004 1.218 1.721 -1.214 4.222 "H2'" NCG 91 NCG "H1'" "H1'" H 0 1 N N N -4.343 2.545 1.972 0.126 -1.799 2.501 "H1'" NCG 92 NCG "H5'" "H5'" H 0 1 N N N -6.222 0.481 4.223 2.585 -4.440 2.012 "H5'" NCG 93 NCG "H3'" "H3'" H 0 1 N N N -7.439 2.772 4.138 3.972 -2.207 2.391 "H3'" NCG 94 NCG "H4'" "H4'" H 0 1 N N N -8.576 0.702 3.516 4.189 -4.127 3.923 "H4'" NCG 95 NCG H104 H104 H 0 0 N N N -7.355 0.706 1.037 3.054 -4.335 5.670 H104 NCG 96 NCG HFM1 HFM1 H 0 0 N N N -5.737 -1.699 3.174 1.116 -6.190 2.968 HFM1 NCG 97 NCG HFM2 HFM2 H 0 0 N N N -6.835 -1.328 1.835 2.774 -6.336 3.583 HFM2 NCG 98 NCG HFM3 HFM3 H 0 0 N N N -7.477 -1.562 3.468 1.507 -5.634 4.607 HFM3 NCG 99 NCG H108 H108 H 0 0 N N N -5.246 4.556 2.119 2.716 -0.273 1.630 H108 NCG 100 NCG H2M1 H2M1 H 0 0 N N N -4.746 4.826 4.069 2.778 1.819 3.139 H2M1 NCG 101 NCG H2M2 H2M2 H 0 0 N N N -6.414 4.513 4.629 3.101 0.531 4.372 H2M2 NCG 102 NCG H2M3 H2M3 H 0 0 N N N -6.007 6.078 3.865 4.186 0.698 2.930 H2M3 NCG 103 NCG H120 H120 H 0 0 N N N -9.133 2.728 1.958 4.208 -1.894 5.133 H120 NCG 104 NCG H9 H9 H 0 1 N N N -6.409 2.517 9.617 1.039 2.849 -2.809 H9 NCG 105 NCG HA HA H 0 1 N N N -8.141 1.117 7.771 -1.247 2.932 -1.004 HA NCG 106 NCG HB1 HB1 H 0 1 N N N -5.299 0.509 8.664 -1.055 0.549 -0.316 HB1 NCG 107 NCG HB2 HB2 H 0 1 N N N -6.168 -0.284 7.355 -1.488 0.689 -2.023 HB2 NCG 108 NCG H3 H3 H 0 1 N N N -7.972 -1.435 8.255 -0.797 3.037 1.118 H3 NCG 109 NCG H1 H1 H 0 1 N N N -6.789 -2.038 10.449 2.004 2.859 2.026 H1 NCG 110 NCG H7 H7 H 0 1 N N N -7.698 -3.208 9.496 0.535 3.037 3.045 H7 NCG 111 NCG H4 H4 H 0 1 N N N -10.470 -2.808 11.906 2.176 6.159 3.234 H4 NCG 112 NCG H14 H14 H 0 1 N N N -6.855 5.343 8.936 0.441 3.013 -5.175 H14 NCG 113 NCG H15 H15 H 0 1 N N N -6.479 5.249 7.214 0.522 4.628 -4.464 H15 NCG 114 NCG H16 H16 H 0 1 N N N -4.570 3.704 7.734 -1.671 5.223 -5.383 H16 NCG 115 NCG H17 H17 H 0 1 N N N -4.930 3.860 9.454 -1.888 3.614 -6.050 H17 NCG 116 NCG H18 H18 H 0 1 N N N -4.716 6.437 9.059 0.311 5.604 -6.921 H18 NCG 117 NCG H21 H21 H 0 1 N N N -2.273 6.955 6.360 -2.707 6.849 -8.308 H21 NCG 118 NCG H19 H19 H 0 1 N N N -2.348 6.225 9.256 1.282 3.710 -7.678 H19 NCG 119 NCG H20 H20 H 0 1 N N N -2.478 4.621 9.007 -0.207 3.168 -8.414 H20 NCG 120 # 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 NCG C1 C2 DOUB Y N 1 NCG C1 C6 SING Y N 2 NCG C1 C12 SING N N 3 NCG C2 C3 SING Y N 4 NCG C2 H8 SING N N 5 NCG C3 C4 DOUB Y N 6 NCG C3 C7 SING N N 7 NCG C4 C5 SING Y N 8 NCG C4 C9 SING N N 9 NCG C5 C6 DOUB Y N 10 NCG C5 H2 SING N N 11 NCG C6 C10 SING N N 12 NCG C7 C8 DOUB N N 13 NCG C7 H6 SING N N 14 NCG C8 C9 SING N N 15 NCG C8 H5 SING N N 16 NCG C9 C13 SING N N 17 NCG C9 O29 SING N N 18 NCG C10 C11 SING N N 19 NCG C10 SG SING N N 20 NCG C10 H12 SING N N 21 NCG C11 C12 SING N N 22 NCG C11 O26 SING N N 23 NCG C11 H11 SING N N 24 NCG C12 OXX SING N N 25 NCG C12 H10 SING N N 26 NCG C13 O14 SING N N 27 NCG C13 C17 SING N N 28 NCG C13 H13 SING N N 29 NCG O14 C15 SING N N 30 NCG C15 O16 SING N N 31 NCG C15 O19 DOUB N N 32 NCG O16 C17 SING N N 33 NCG C17 H14A SING N N 34 NCG C17 H14B SING N N 35 NCG O26 C27 SING N N 36 NCG C27 O28 DOUB N N 37 NCG C27 C68 SING N N 38 NCG O29 H66 SING N N 39 NCG C68 C71 SING Y N 40 NCG C68 C75 DOUB Y N 41 NCG C69 C70 DOUB Y N 42 NCG C69 C74 SING Y N 43 NCG C69 O87 SING N N 44 NCG C70 C71 SING Y N 45 NCG C70 H8B SING N N 46 NCG C71 C72 DOUB Y N 47 NCG C72 C73 SING Y N 48 NCG C72 C77 SING Y N 49 NCG C73 C74 DOUB Y N 50 NCG C73 C83 SING N N 51 NCG C74 H6B SING N N 52 NCG C75 C76 SING Y N 53 NCG C75 O82 SING N N 54 NCG C76 C77 DOUB Y N 55 NCG C76 H3B SING N N 56 NCG C77 H4B SING N N 57 NCG O82 H92 SING N N 58 NCG C83 HNM1 SING N N 59 NCG C83 HNM2 SING N N 60 NCG C83 HNM3 SING N N 61 NCG O87 C88 SING N N 62 NCG C88 H7M1 SING N N 63 NCG C88 H7M2 SING N N 64 NCG C88 H7M3 SING N N 65 NCG C94 C95 SING N N 66 NCG C94 C98 SING N N 67 NCG C94 NX0 SING N N 68 NCG C94 "H2'" SING N N 69 NCG C95 O96 SING N N 70 NCG C95 OXX SING N N 71 NCG C95 "H1'" SING N N 72 NCG O96 C97 SING N N 73 NCG C97 C99 SING N N 74 NCG C97 CXU SING N N 75 NCG C97 "H5'" SING N N 76 NCG C98 C99 SING N N 77 NCG C98 OXA SING N N 78 NCG C98 "H3'" SING N N 79 NCG C99 OXS SING N N 80 NCG C99 "H4'" SING N N 81 NCG OXS H104 SING N N 82 NCG CXU HFM1 SING N N 83 NCG CXU HFM2 SING N N 84 NCG CXU HFM3 SING N N 85 NCG NX0 CX2 SING N N 86 NCG NX0 H108 SING N N 87 NCG CX2 H2M1 SING N N 88 NCG CX2 H2M2 SING N N 89 NCG CX2 H2M3 SING N N 90 NCG OXA H120 SING N N 91 NCG N CA SING N N 92 NCG N C20 SING N N 93 NCG N H9 SING N N 94 NCG CA CB SING N N 95 NCG CA C SING N N 96 NCG CA HA SING N N 97 NCG CB SG SING N N 98 NCG CB HB1 SING N N 99 NCG CB HB2 SING N N 100 NCG C O5 DOUB N N 101 NCG C N1 SING N N 102 NCG N1 C21 SING N N 103 NCG N1 H3 SING N N 104 NCG C21 C22 SING N N 105 NCG C21 H1 SING N N 106 NCG C21 H7 SING N N 107 NCG C22 O2 DOUB N N 108 NCG C22 O3 SING N N 109 NCG O3 H4 SING N N 110 NCG C20 O34 DOUB N N 111 NCG C20 C18 SING N N 112 NCG C18 C14 SING N N 113 NCG C18 H14 SING N N 114 NCG C18 H15 SING N N 115 NCG C14 C16 SING N N 116 NCG C14 H16 SING N N 117 NCG C14 H17 SING N N 118 NCG C16 C19 SING N N 119 NCG C16 N2 SING N N 120 NCG C16 H18 SING N N 121 NCG C19 O1 DOUB N N 122 NCG C19 O4 SING N N 123 NCG O4 H21 SING N N 124 NCG N2 H19 SING N N 125 NCG N2 H20 SING N N 126 # 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 NCG SMILES ACDLabs 10.04 "O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSC7c3cc1c(C=CC1(O)C2OC(=O)OC2)cc3C(OC4OC(C(O)C(O)C4NC)C)C7OC(=O)c6c5cc(OC)cc(c5ccc6O)C" NCG SMILES_CANONICAL CACTVS 3.341 "CN[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]1O[C@H]2[C@H](OC(=O)c3c(O)ccc4c(C)cc(OC)cc34)[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O)c5cc6c(C=C[C@]6(O)[C@H]7COC(=O)O7)cc25" NCG SMILES CACTVS 3.341 "CN[CH]1[CH](O)[CH](O)[CH](C)O[CH]1O[CH]2[CH](OC(=O)c3c(O)ccc4c(C)cc(OC)cc34)[CH](SC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O)c5cc6c(C=C[C]6(O)[CH]7COC(=O)O7)cc25" NCG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc(cc2c1ccc(c2C(=O)O[C@H]3[C@@H](c4cc5c(cc4[C@@H]3SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N)[C@](C=C5)([C@H]6COC(=O)O6)O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)O)NC)O)OC" NCG SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc(cc2c1ccc(c2C(=O)OC3C(c4cc5c(cc4C3SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(C=C5)(C6COC(=O)O6)O)OC7C(C(C(C(O7)C)O)O)NC)O)OC" NCG InChI InChI 1.03 "InChI=1S/C45H52N4O18S/c1-18-11-21(62-4)13-23-22(18)5-7-29(50)33(23)42(59)66-38-37(67-43-34(47-3)36(55)35(54)19(2)64-43)24-12-20-9-10-45(61,30-16-63-44(60)65-30)26(20)14-25(24)39(38)68-17-28(40(56)48-15-32(52)53)49-31(51)8-6-27(46)41(57)58/h5,7,9-14,19,27-28,30,34-39,43,47,50,54-55,61H,6,8,15-17,46H2,1-4H3,(H,48,56)(H,49,51)(H,52,53)(H,57,58)/t19-,27-,28+,30-,34-,35+,36-,37-,38+,39+,43-,45-/m1/s1" NCG InChIKey InChI 1.03 HZICOJKOTQKXNL-RKDHACFISA-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 NCG "SYSTEMATIC NAME" ACDLabs 10.04 "D-gamma-glutamyl-S-{(1S,2S,3R,7R)-3-{[2,6-dideoxy-2-(methylamino)-alpha-D-galactopyranosyl]oxy}-7-hydroxy-2-{[(2-hydroxy-7-methoxy-5-methylnaphthalen-1-yl)carbonyl]oxy}-7-[(4R)-2-oxo-1,3-dioxolan-4-yl]-1,2,3,7-tetrahydro-s-indacen-1-yl}-L-cysteinylglycine" NCG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[(1S,2S,3R,7R)-3-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-methylamino-oxan-2-yl]oxy-7-hydroxy-2-(2-hydroxy-7-methoxy-5-methyl-naphthalen-1-yl)carbonyloxy-7-[(4R)-2-oxo-1,3-dioxolan-4-yl]-2,3-dihydro-1H-s-indacen-1-yl]sulfanyl]-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic 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 NCG "Create component" 2002-09-26 RCSB NCG "Modify descriptor" 2011-06-04 RCSB NCG "Modify synonyms" 2020-05-27 PDBE # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 NCG NCSI-GLU ? ? 2 NCG "NEOCARZINOSTATIN-GLUTATHIONE CHROMOPHORE" ? ? #