data_CLY # _chem_comp.id CLY _chem_comp.name CLINDAMYCIN _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAD _chem_comp.formula "C18 H33 Cl N2 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-09-18 _chem_comp.pdbx_modified_date 2011-06-04 _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 424.983 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CLY _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 1JZX _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 CLY O4 O4 O 0 1 N N N 46.207 119.551 118.645 2.020 -0.371 -4.771 O4 CLY 1 CLY C1 C1 C 0 1 N N R 46.898 120.158 117.506 1.650 0.464 -3.672 C1 CLY 2 CLY C2 C2 C 0 1 N N S 47.471 119.047 116.635 2.182 -0.136 -2.366 C2 CLY 3 CLY C3 C3 C 0 1 N N R 48.199 119.686 115.418 1.458 -1.461 -2.107 C3 CLY 4 CLY C4 C4 C 0 1 N N R 49.273 120.654 115.900 -0.052 -1.221 -2.145 C4 CLY 5 CLY O5 O5 O 0 1 N N N 48.708 121.621 116.853 -0.433 -0.743 -3.434 O5 CLY 6 CLY C5 C5 C 0 1 N N R 48.039 121.084 117.992 0.124 0.559 -3.592 C5 CLY 7 CLY O6 O6 O 0 1 N N N 46.461 118.177 116.171 1.936 0.767 -1.287 O6 CLY 8 CLY O7 O7 O 0 1 N N N 47.249 120.351 114.610 1.830 -1.966 -0.823 O7 CLY 9 CLY S1 S1 S 0 1 N N N 49.159 120.210 119.154 -0.512 1.306 -5.118 S1 CLY 10 CLY C6 C6 C 0 1 N N N 50.341 121.537 119.524 -2.288 1.304 -4.752 C6 CLY 11 CLY C7 C7 C 0 1 N N S 49.923 121.538 114.786 -0.429 -0.183 -1.086 C7 CLY 12 CLY C8 C8 C 0 1 N N S 50.981 122.447 115.471 -1.936 0.073 -1.136 C8 CLY 13 CLY C9 C9 C 0 1 N N N 51.702 123.385 114.443 -2.313 1.111 -0.077 C9 CLY 14 CLY CL1 CL1 CL 0 0 N N N 52.213 121.535 116.400 -2.819 -1.464 -0.811 CL1 CLY 15 CLY N1 N1 N 0 1 N N N 50.561 120.690 113.687 -0.063 -0.685 0.241 N1 CLY 16 CLY C10 C10 C 0 1 N N N 51.402 119.591 113.895 0.278 0.178 1.217 C10 CLY 17 CLY O8 O8 O 0 1 N N N 51.763 119.129 114.938 0.283 1.371 0.997 O8 CLY 18 CLY C11 C11 C 0 1 N N S 51.845 119.004 112.537 0.654 -0.337 2.582 C11 CLY 19 CLY C12 C12 C 0 1 N N N 51.468 117.600 112.284 -0.600 -0.434 3.470 C12 CLY 20 CLY C13 C13 C 0 1 N N R 52.746 116.804 112.049 -0.309 0.482 4.681 C13 CLY 21 CLY C14 C14 C 0 1 N N N 53.704 117.861 111.640 1.237 0.571 4.690 C14 CLY 22 CLY N2 N2 N 0 1 N N N 53.346 119.053 112.447 1.582 0.605 3.243 N2 CLY 23 CLY C15 C15 C 0 1 N N N 53.861 120.321 111.813 2.928 0.033 3.115 C15 CLY 24 CLY C16 C16 C 0 1 N N N 52.609 115.721 110.974 -0.823 -0.152 5.975 C16 CLY 25 CLY C17 C17 C 0 1 N N N 52.701 114.286 111.451 -0.467 0.748 7.160 C17 CLY 26 CLY C18 C18 C 0 1 N N N 52.671 113.274 110.352 -0.980 0.113 8.454 C18 CLY 27 CLY HO4 HO4 H 0 1 N N N 45.849 120.243 119.188 1.660 0.040 -5.569 HO4 CLY 28 CLY H1 H1 H 0 1 N N N 46.175 120.772 116.919 2.070 1.460 -3.813 H1 CLY 29 CLY H2 H2 H 0 1 N N N 48.182 118.449 117.250 3.253 -0.316 -2.456 H2 CLY 30 CLY H3 H3 H 0 1 N N N 48.697 118.891 114.815 1.732 -2.183 -2.877 H3 CLY 31 CLY H4 H4 H 0 1 N N N 50.045 119.979 116.336 -0.573 -2.156 -1.937 H4 CLY 32 CLY H5 H5 H 0 1 N N N 47.621 121.936 118.577 -0.155 1.180 -2.741 H5 CLY 33 CLY HO6 HO6 H 0 1 N N N 46.818 117.484 115.627 2.400 1.588 -1.500 HO6 CLY 34 CLY HO7 HO7 H 0 1 N N N 47.693 120.741 113.866 2.788 -2.097 -0.842 HO7 CLY 35 CLY H61 1H6 H 0 1 N N N 51.021 121.006 120.229 -2.833 1.733 -5.593 H61 CLY 36 CLY H62 2H6 H 0 1 N N N 50.831 122.008 118.640 -2.624 0.280 -4.586 H62 CLY 37 CLY H63 3H6 H 0 1 N N N 49.898 122.488 119.901 -2.476 1.897 -3.857 H63 CLY 38 CLY H7 H7 H 0 1 N N N 49.138 122.153 114.287 0.104 0.746 -1.282 H7 CLY 39 CLY H8 H8 H 0 1 N N N 50.398 123.065 116.193 -2.208 0.446 -2.124 H8 CLY 40 CLY H91 1H9 H 0 1 N N N 52.461 124.037 114.934 -3.387 1.294 -0.113 H91 CLY 41 CLY H92 2H9 H 0 1 N N N 52.151 122.799 113.607 -2.041 0.738 0.909 H92 CLY 42 CLY H93 3H9 H 0 1 N N N 50.966 123.987 113.860 -1.779 2.041 -0.274 H93 CLY 43 CLY HN1 HN1 H 0 1 N N N 50.407 120.880 112.696 -0.068 -1.638 0.417 HN1 CLY 44 CLY H11 H11 H 0 1 N N N 51.315 119.631 111.782 1.122 -1.317 2.492 H11 CLY 45 CLY H121 1H12 H 0 0 N N N 50.835 117.170 113.095 -0.750 -1.461 3.801 H121 CLY 46 CLY H122 2H12 H 0 0 N N N 50.734 117.493 111.451 -1.476 -0.078 2.927 H122 CLY 47 CLY H13 H13 H 0 1 N N N 53.055 116.225 112.950 -0.752 1.467 4.533 H13 CLY 48 CLY H141 1H14 H 0 0 N N N 54.773 117.558 111.736 1.571 1.482 5.187 H141 CLY 49 CLY H142 2H14 H 0 0 N N N 53.719 118.051 110.541 1.667 -0.308 5.167 H142 CLY 50 CLY H151 1H15 H 0 0 N N N 54.973 120.357 111.746 3.652 0.695 3.590 H151 CLY 51 CLY H152 2H15 H 0 0 N N N 53.397 120.480 110.811 2.956 -0.942 3.601 H152 CLY 52 CLY H153 3H15 H 0 0 N N N 53.465 121.218 112.342 3.177 -0.079 2.060 H153 CLY 53 CLY H161 1H16 H 0 0 N N N 51.659 115.869 110.408 -0.359 -1.129 6.109 H161 CLY 54 CLY H162 2H16 H 0 0 N N N 53.355 115.897 110.164 -1.905 -0.267 5.918 H162 CLY 55 CLY H171 1H17 H 0 0 N N N 53.604 114.143 112.088 -0.930 1.725 7.025 H171 CLY 56 CLY H172 2H17 H 0 0 N N N 51.904 114.071 112.201 0.615 0.863 7.216 H172 CLY 57 CLY H181 1H18 H 0 0 N N N 52.738 112.217 110.703 -0.727 0.755 9.298 H181 CLY 58 CLY H182 2H18 H 0 0 N N N 51.767 113.416 109.714 -2.062 -0.001 8.398 H182 CLY 59 CLY H183 3H18 H 0 0 N N N 53.467 113.488 109.601 -0.517 -0.863 8.588 H183 CLY 60 # 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 CLY O4 C1 SING N N 1 CLY O4 HO4 SING N N 2 CLY C1 C2 SING N N 3 CLY C1 C5 SING N N 4 CLY C1 H1 SING N N 5 CLY C2 C3 SING N N 6 CLY C2 O6 SING N N 7 CLY C2 H2 SING N N 8 CLY C3 C4 SING N N 9 CLY C3 O7 SING N N 10 CLY C3 H3 SING N N 11 CLY C4 O5 SING N N 12 CLY C4 C7 SING N N 13 CLY C4 H4 SING N N 14 CLY O5 C5 SING N N 15 CLY C5 S1 SING N N 16 CLY C5 H5 SING N N 17 CLY O6 HO6 SING N N 18 CLY O7 HO7 SING N N 19 CLY S1 C6 SING N N 20 CLY C6 H61 SING N N 21 CLY C6 H62 SING N N 22 CLY C6 H63 SING N N 23 CLY C7 C8 SING N N 24 CLY C7 N1 SING N N 25 CLY C7 H7 SING N N 26 CLY C8 C9 SING N N 27 CLY C8 CL1 SING N N 28 CLY C8 H8 SING N N 29 CLY C9 H91 SING N N 30 CLY C9 H92 SING N N 31 CLY C9 H93 SING N N 32 CLY N1 C10 SING N N 33 CLY N1 HN1 SING N N 34 CLY C10 O8 DOUB N N 35 CLY C10 C11 SING N N 36 CLY C11 C12 SING N N 37 CLY C11 N2 SING N N 38 CLY C11 H11 SING N N 39 CLY C12 C13 SING N N 40 CLY C12 H121 SING N N 41 CLY C12 H122 SING N N 42 CLY C13 C14 SING N N 43 CLY C13 C16 SING N N 44 CLY C13 H13 SING N N 45 CLY C14 N2 SING N N 46 CLY C14 H141 SING N N 47 CLY C14 H142 SING N N 48 CLY N2 C15 SING N N 49 CLY C15 H151 SING N N 50 CLY C15 H152 SING N N 51 CLY C15 H153 SING N N 52 CLY C16 C17 SING N N 53 CLY C16 H161 SING N N 54 CLY C16 H162 SING N N 55 CLY C17 C18 SING N N 56 CLY C17 H171 SING N N 57 CLY C17 H172 SING N N 58 CLY C18 H181 SING N N 59 CLY C18 H182 SING N N 60 CLY C18 H183 SING N N 61 # 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 CLY SMILES ACDLabs 10.04 "ClC(C)C(NC(=O)C1N(C)CC(CCC)C1)C2OC(SC)C(O)C(O)C2O" CLY SMILES_CANONICAL CACTVS 3.341 "CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O" CLY SMILES CACTVS 3.341 "CCC[CH]1C[CH](N(C)C1)C(=O)N[CH]([CH](C)Cl)[CH]2O[CH](SC)[CH](O)[CH](O)[CH]2O" CLY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCC[C@@H]1C[C@H]([N@@](C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@H](C)Cl" CLY SMILES "OpenEye OEToolkits" 1.5.0 "CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl" CLY InChI InChI 1.03 "InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9-,10+,11-,12+,13-,14+,15+,16+,18+/m0/s1" CLY InChIKey InChI 1.03 KDLRVYVGXIQJDK-AWPVFWJPSA-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 CLY "SYSTEMATIC NAME" ACDLabs 10.04 "methyl 7-chloro-6,7,8-trideoxy-6-{[(4R)-1-methyl-4-propyl-L-prolyl]amino}-1-thio-L-threo-alpha-D-galacto-octopyranoside" CLY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1R,2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyl-oxan-2-yl]propyl]-1-methyl-4-propyl-pyrrolidine-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CLY "Create component" 2001-09-18 RCSB CLY "Modify descriptor" 2011-06-04 RCSB #