data_CHR # _chem_comp.id CHR _chem_comp.name NEOCARZINOSTATIN-CHROMOPHORE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H33 N O12" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms NCS-CHROMOPHORE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 659.636 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CHR _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 1NCO _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 CHR C1 C1 C 0 1 N N N 60.208 -5.847 11.425 -0.927 0.076 -1.967 C1 CHR 1 CHR C2 C2 C 0 1 N N N 61.438 -5.746 11.913 -1.555 0.056 -3.261 C2 CHR 2 CHR C3 C3 C 0 1 N N N 62.659 -5.945 12.066 -1.928 -0.215 -4.355 C3 CHR 3 CHR C4 C4 C 0 1 N N S 64.081 -6.463 11.899 -2.131 -1.033 -5.576 C4 CHR 4 CHR O2 O2 O 0 1 N N N 64.825 -6.273 10.656 -2.891 -2.234 -5.423 O2 CHR 5 CHR C5 C5 C 0 1 N N R 64.207 -7.545 10.799 -1.481 -2.425 -5.546 C5 CHR 6 CHR C6 C6 C 0 1 N N N 62.981 -7.937 10.122 -0.740 -2.764 -4.305 C6 CHR 7 CHR C7 C7 C 0 1 N N N 61.808 -8.020 9.804 -0.315 -2.614 -3.205 C7 CHR 8 CHR C8 C8 C 0 1 N N N 60.513 -7.804 9.772 0.334 -2.158 -2.015 C8 CHR 9 CHR C9 C9 C 0 1 N N N 59.807 -6.879 10.437 0.040 -0.925 -1.480 C9 CHR 10 CHR C10 C10 C 0 1 N N R 58.272 -6.766 10.377 0.675 -0.340 -0.231 C10 CHR 11 CHR O1 O1 O 0 1 N N N 57.706 -7.856 11.159 1.951 0.228 -0.533 O1 CHR 12 CHR C11 C11 C 0 1 N N R 57.953 -5.391 10.986 -0.322 0.754 0.194 C11 CHR 13 CHR O6 O6 O 0 1 N N N 57.800 -4.399 9.916 -1.158 0.280 1.282 O6 CHR 14 CHR C12 C12 C 0 1 N N N 59.180 -5.104 11.857 -1.156 1.018 -1.034 C12 CHR 15 CHR C13 C13 C 0 1 N N R 56.304 -8.016 10.978 2.680 0.282 0.694 C13 CHR 16 CHR O3 O3 O 0 1 N N N 56.031 -8.499 9.651 3.081 -1.035 1.066 O3 CHR 17 CHR C14 C14 C 0 1 N N R 55.730 -8.993 11.994 3.914 1.167 0.510 C14 CHR 18 CHR N1 N1 N 0 1 N N N 56.103 -8.730 13.349 3.494 2.528 0.152 N1 CHR 19 CHR C19 C19 C 0 1 N N N 55.753 -7.468 14.037 3.334 3.266 1.412 C19 CHR 20 CHR C15 C15 C 0 1 N N R 56.269 -10.334 11.768 4.784 0.587 -0.610 C15 CHR 21 CHR O4 O4 O 0 1 N N N 55.606 -11.119 12.727 6.010 1.317 -0.692 O4 CHR 22 CHR C16 C16 C 0 1 N N R 55.934 -10.811 10.364 5.078 -0.882 -0.293 C16 CHR 23 CHR O5 O5 O 0 1 N N N 54.517 -10.890 10.299 5.894 -0.965 0.876 O5 CHR 24 CHR C17 C17 C 0 1 N N R 56.545 -9.801 9.376 3.755 -1.613 -0.050 C17 CHR 25 CHR C18 C18 C 0 1 N N N 56.104 -10.136 7.956 4.035 -3.090 0.236 C18 CHR 26 CHR C20 C20 C 0 1 N N N 56.568 -4.409 9.119 -1.640 1.152 2.191 C20 CHR 27 CHR O7 O7 O 0 1 N N N 55.602 -4.973 9.635 -1.375 2.335 2.099 O7 CHR 28 CHR C21 C21 C 0 1 Y N N 56.428 -3.779 7.826 -2.485 0.672 3.291 C21 CHR 29 CHR C22 C22 C 0 1 Y N N 55.451 -4.263 6.912 -3.874 0.605 3.148 C22 CHR 30 CHR O9 O9 O 0 1 N N N 54.364 -5.050 7.328 -4.450 0.986 1.982 O9 CHR 31 CHR C23 C23 C 0 1 Y N N 55.557 -4.007 5.533 -4.669 0.148 4.199 C23 CHR 32 CHR C24 C24 C 0 1 Y N N 56.598 -3.248 5.035 -4.134 -0.243 5.385 C24 CHR 33 CHR C25 C25 C 0 1 Y N N 57.532 -2.712 5.915 -2.744 -0.200 5.598 C25 CHR 34 CHR C26 C26 C 0 1 Y N N 57.454 -2.961 7.301 -1.892 0.249 4.560 C26 CHR 35 CHR C27 C27 C 0 1 Y N N 58.407 -2.380 8.142 -0.511 0.299 4.770 C27 CHR 36 CHR C28 C28 C 0 1 Y N N 59.426 -1.601 7.664 0.005 -0.102 5.983 C28 CHR 37 CHR O8 O8 O 0 1 N N N 60.377 -1.020 8.488 1.347 -0.061 6.190 O8 CHR 38 CHR C31 C31 C 0 1 N N N 60.700 -1.458 9.823 1.575 -0.532 7.519 C31 CHR 39 CHR C29 C29 C 0 1 Y N N 59.498 -1.392 6.308 -0.838 -0.552 7.002 C29 CHR 40 CHR C30 C30 C 0 1 Y N N 58.563 -1.937 5.440 -2.185 -0.604 6.823 C30 CHR 41 CHR C32 C32 C 0 1 N N N 58.744 -1.657 3.981 -3.077 -1.092 7.935 C32 CHR 42 CHR C33 C33 C 0 1 N N R 64.816 -6.621 13.241 -2.219 -0.270 -6.899 C33 CHR 43 CHR O10 O10 O 0 1 N N N 66.127 -7.074 12.990 -0.885 0.036 -7.401 O10 CHR 44 CHR C34 C34 C 0 1 N N N 66.312 -8.222 13.598 -0.742 1.366 -7.476 C34 CHR 45 CHR O11 O11 O 0 1 N N N 67.372 -8.825 13.636 0.276 1.902 -7.863 O11 CHR 46 CHR O12 O12 O 0 1 N N N 65.252 -8.584 14.286 -1.824 2.050 -7.087 O12 CHR 47 CHR C35 C35 C 0 1 N N N 64.259 -7.604 14.222 -2.864 1.112 -6.684 C35 CHR 48 CHR H5 H5 H 0 1 N N N 64.591 -8.585 10.685 -1.087 -2.842 -6.473 H5 CHR 49 CHR H8 H8 H 0 1 N N N 59.950 -8.480 9.106 1.087 -2.781 -1.555 H8 CHR 50 CHR H10 H10 H 0 1 N N N 57.848 -6.842 9.348 0.768 -1.100 0.545 H10 CHR 51 CHR H11 H11 H 0 1 N N N 57.004 -5.358 11.570 0.210 1.657 0.492 H11 CHR 52 CHR H12 H12 H 0 1 N N N 59.311 -4.424 12.716 -1.841 1.845 -1.149 H12 CHR 53 CHR H13 H13 H 0 1 N N N 55.822 -7.021 11.125 2.045 0.700 1.475 H13 CHR 54 CHR H14 H14 H 0 1 N N N 54.628 -8.893 11.856 4.486 1.194 1.438 H14 CHR 55 CHR HN1 HN1 H 0 1 N N N 57.113 -8.850 13.419 2.575 2.450 -0.256 HN1 CHR 56 CHR H191 1H19 H 0 0 N N N 56.043 -7.262 15.093 3.020 4.288 1.197 H191 CHR 57 CHR H192 2H19 H 0 0 N N N 56.134 -6.626 13.412 2.578 2.776 2.026 H192 CHR 58 CHR H193 3H19 H 0 0 N N N 54.648 -7.336 13.959 4.283 3.282 1.947 H193 CHR 59 CHR H15 H15 H 0 1 N N N 57.379 -10.380 11.858 4.253 0.658 -1.559 H15 CHR 60 CHR HO4 HO4 H 0 1 N N N 55.956 -11.989 12.580 6.525 0.920 -1.408 HO4 CHR 61 CHR H16 H16 H 0 1 N N N 56.350 -11.812 10.105 5.598 -1.340 -1.134 H16 CHR 62 CHR HO5 HO5 H 0 1 N N N 54.307 -11.188 9.421 6.054 -1.905 1.040 HO5 CHR 63 CHR H17 H17 H 0 1 N N N 57.654 -9.840 9.478 3.126 -1.529 -0.936 H17 CHR 64 CHR H181 1H18 H 0 0 N N N 56.505 -11.153 7.741 3.092 -3.624 0.345 H181 CHR 65 CHR H182 2H18 H 0 0 N N N 55.003 -10.050 7.800 4.603 -3.519 -0.589 H182 CHR 66 CHR H183 3H18 H 0 0 N N N 56.406 -9.370 7.204 4.611 -3.179 1.157 H183 CHR 67 CHR HO9 HO9 H 0 1 N N N 53.711 -5.373 6.717 -4.494 0.199 1.422 HO9 CHR 68 CHR H23 H23 H 0 1 N N N 54.809 -4.409 4.828 -5.740 0.104 4.067 H23 CHR 69 CHR H24 H24 H 0 1 N N N 56.682 -3.072 3.949 -4.784 -0.591 6.174 H24 CHR 70 CHR H27 H27 H 0 1 N N N 58.352 -2.543 9.231 0.145 0.645 3.986 H27 CHR 71 CHR H311 1H31 H 0 0 N N N 61.465 -0.990 10.485 2.644 -0.517 7.732 H311 CHR 72 CHR H312 2H31 H 0 0 N N N 59.743 -1.467 10.396 1.055 0.112 8.228 H312 CHR 73 CHR H313 3H31 H 0 0 N N N 60.958 -2.540 9.750 1.200 -1.552 7.613 H313 CHR 74 CHR H29 H29 H 0 1 N N N 60.321 -0.775 5.909 -0.414 -0.864 7.946 H29 CHR 75 CHR H321 1H32 H 0 0 N N N 59.580 -1.028 3.595 -3.208 -2.171 7.849 H321 CHR 76 CHR H322 2H32 H 0 0 N N N 58.785 -2.637 3.450 -2.620 -0.858 8.897 H322 CHR 77 CHR H323 3H32 H 0 0 N N N 57.790 -1.223 3.598 -4.048 -0.602 7.865 H323 CHR 78 CHR H33 H33 H 0 1 N N N 64.723 -5.608 13.697 -2.782 -0.845 -7.634 H33 CHR 79 CHR H351 1H35 H 0 0 N N N 63.973 -7.166 15.207 -3.746 1.224 -7.315 H351 CHR 80 CHR H352 2H35 H 0 0 N N N 63.243 -7.987 13.969 -3.122 1.254 -5.635 H352 CHR 81 # # 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 CHR C1 C2 SING N N 1 CHR C1 C9 SING N N 2 CHR C1 C12 DOUB N N 3 CHR C2 C3 TRIP N N 4 CHR C3 C4 SING N N 5 CHR C4 O2 SING N N 6 CHR C4 C5 SING N N 7 CHR C4 C33 SING N N 8 CHR O2 C5 SING N N 9 CHR C5 C6 SING N N 10 CHR C5 H5 SING N N 11 CHR C6 C7 TRIP N N 12 CHR C7 C8 SING N N 13 CHR C8 C9 DOUB N E 14 CHR C8 H8 SING N N 15 CHR C9 C10 SING N N 16 CHR C10 O1 SING N N 17 CHR C10 C11 SING N N 18 CHR C10 H10 SING N N 19 CHR O1 C13 SING N N 20 CHR C11 O6 SING N N 21 CHR C11 C12 SING N N 22 CHR C11 H11 SING N N 23 CHR O6 C20 SING N N 24 CHR C12 H12 SING N N 25 CHR C13 O3 SING N N 26 CHR C13 C14 SING N N 27 CHR C13 H13 SING N N 28 CHR O3 C17 SING N N 29 CHR C14 N1 SING N N 30 CHR C14 C15 SING N N 31 CHR C14 H14 SING N N 32 CHR N1 C19 SING N N 33 CHR N1 HN1 SING N N 34 CHR C19 H191 SING N N 35 CHR C19 H192 SING N N 36 CHR C19 H193 SING N N 37 CHR C15 O4 SING N N 38 CHR C15 C16 SING N N 39 CHR C15 H15 SING N N 40 CHR O4 HO4 SING N N 41 CHR C16 O5 SING N N 42 CHR C16 C17 SING N N 43 CHR C16 H16 SING N N 44 CHR O5 HO5 SING N N 45 CHR C17 C18 SING N N 46 CHR C17 H17 SING N N 47 CHR C18 H181 SING N N 48 CHR C18 H182 SING N N 49 CHR C18 H183 SING N N 50 CHR C20 O7 DOUB N N 51 CHR C20 C21 SING N N 52 CHR C21 C22 DOUB Y N 53 CHR C21 C26 SING Y N 54 CHR C22 O9 SING N N 55 CHR C22 C23 SING Y N 56 CHR O9 HO9 SING N N 57 CHR C23 C24 DOUB Y N 58 CHR C23 H23 SING N N 59 CHR C24 C25 SING Y N 60 CHR C24 H24 SING N N 61 CHR C25 C26 DOUB Y N 62 CHR C25 C30 SING Y N 63 CHR C26 C27 SING Y N 64 CHR C27 C28 DOUB Y N 65 CHR C27 H27 SING N N 66 CHR C28 O8 SING N N 67 CHR C28 C29 SING Y N 68 CHR O8 C31 SING N N 69 CHR C31 H311 SING N N 70 CHR C31 H312 SING N N 71 CHR C31 H313 SING N N 72 CHR C29 C30 DOUB Y N 73 CHR C29 H29 SING N N 74 CHR C30 C32 SING N N 75 CHR C32 H321 SING N N 76 CHR C32 H322 SING N N 77 CHR C32 H323 SING N N 78 CHR C33 O10 SING N N 79 CHR C33 C35 SING N N 80 CHR C33 H33 SING N N 81 CHR O10 C34 SING N N 82 CHR C34 O11 DOUB N N 83 CHR C34 O12 SING N N 84 CHR O12 C35 SING N N 85 CHR C35 H351 SING N N 86 CHR C35 H352 SING N N 87 # # 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 CHR SMILES ACDLabs 10.04 "O=C1OCC(O1)C23C#CC=7C(=CC#CC3O2)C(OC4OC(C(O)C(O)C4NC)C)C(OC(=O)c6c5cc(OC)cc(c5ccc6O)C)C=7" CHR 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=C\5C#C[C@@]6(O[C@@H]6C#C\C=C2\5)[C@H]7COC(=O)O7" CHR 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)C=C5C#C[C]6(O[CH]6C#CC=C25)[CH]7COC(=O)O7" CHR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc(cc2c1ccc(c2C(=O)O[C@@H]3C=C\4C#C[C@]5([C@H](O5)C#C\C=C4\[C@H]3O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)C)O)O)NC)[C@H]7COC(=O)O7)O)OC" CHR SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc(cc2c1ccc(c2C(=O)OC3C=C4C#CC5(C(O5)C#CC=C4C3OC6C(C(C(C(O6)C)O)O)NC)C7COC(=O)O7)O)OC" CHR InChI InChI 1.03 "InChI=1S/C35H33NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21(18)31(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h6,8-9,12-14,17,24-26,28-31,33,36-39H,15H2,1-4H3/b21-6+/t17-,24-,25-,26-,28-,29+,30-,31-,33-,35+/m1/s1" CHR InChIKey InChI 1.03 QZGIWPZCWHMVQL-UIYAJPBUSA-N # _pdbx_chem_comp_identifier.comp_id CHR _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 "(1aS,5R,6R,6aE,9aR)-6-{[2,6-dideoxy-2-(methylamino)-alpha-D-galactopyranosyl]oxy}-1a-[(4R)-2-oxo-1,3-dioxolan-4-yl]-2,3,8,9-tetradehydro-1a,5,6,9a-tetrahydrocyclopenta[5,6]cyclonona[1,2-b]oxiren-5-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-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 CHR "Create component" 1999-07-08 EBI CHR "Modify descriptor" 2011-06-04 RCSB CHR "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CHR _pdbx_chem_comp_synonyms.name NCS-CHROMOPHORE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##