data_1SL
# 
_chem_comp.id                                    1SL 
_chem_comp.name                                  "(3S,4R,5R)-4-(acetylamino)-3-[4-(3-hydroxypropyl)-1H-1,2,3-triazol-1-yl]-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H30 N4 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-05-21 
_chem_comp.pdbx_modified_date                    2013-10-25 
_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                        394.465 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1SL 
_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        4KS3 
_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 
1SL CAA CAA C 0 1 N N N -26.311 -22.115 -36.916 5.241  0.760  2.176  CAA 1SL 1  
1SL CAK CAK C 0 1 N N N -27.016 -21.410 -38.089 5.530  -0.470 1.314  CAK 1SL 2  
1SL CAX CAX C 0 1 N N N -26.250 -21.524 -39.415 4.589  -0.480 0.107  CAX 1SL 3  
1SL CAL CAL C 0 1 N N N -27.152 -22.184 -40.452 4.961  -1.639 -0.820 CAL 1SL 4  
1SL CAB CAB C 0 1 N N N -28.175 -21.184 -40.995 4.118  -1.562 -2.095 CAB 1SL 5  
1SL OAS OAS O 0 1 N N N -25.918 -20.206 -39.878 3.242  -0.641 0.555  OAS 1SL 6  
1SL CAZ CAZ C 0 1 N N R -24.502 -19.977 -39.962 2.284  0.097  -0.207 CAZ 1SL 7  
1SL CBA CBA C 0 1 N N R -24.215 -18.479 -39.824 0.897  -0.537 -0.045 CBA 1SL 8  
1SL NAR NAR N 0 1 N N N -24.889 -17.758 -40.913 0.973  -1.969 -0.345 NAR 1SL 9  
1SL CAT CAT C 0 1 N N N -25.480 -16.583 -40.758 0.293  -2.853 0.412  CAT 1SL 10 
1SL CAC CAC C 0 1 N N N -25.954 -15.935 -42.056 0.371  -4.326 0.102  CAC 1SL 11 
1SL OAD OAD O 0 1 N N N -25.598 -16.017 -39.678 -0.380 -2.464 1.342  OAD 1SL 12 
1SL CAO CAO C 0 1 N N N -23.803 -20.726 -38.840 2.222  1.538  0.302  CAO 1SL 13 
1SL CAV CAV C 0 1 N N N -22.400 -20.250 -38.519 1.051  2.252  -0.308 CAV 1SL 14 
1SL CAU CAU C 0 1 N N N -21.498 -21.280 -37.852 1.032  3.720  -0.258 CAU 1SL 15 
1SL OAG OAG O 0 1 N N N -20.398 -20.904 -37.371 2.049  4.388  0.324  OAG 1SL 16 
1SL OAE OAE O 0 1 N N N -22.001 -22.421 -37.722 0.101  4.333  -0.741 OAE 1SL 17 
1SL CAH CAH C 0 1 N N N -21.845 -19.199 -39.226 0.040  1.638  -0.886 CAH 1SL 18 
1SL CAY CAY C 0 1 N N S -22.722 -18.205 -39.985 -0.067 0.147  -1.016 CAY 1SL 19 
1SL NBB NBB N 0 1 Y N N -22.331 -16.870 -39.520 -1.438 -0.271 -0.714 NBB 1SL 20 
1SL CAI CAI C 0 1 Y N N -21.535 -16.704 -38.475 -2.250 0.287  0.213  CAI 1SL 21 
1SL NAQ NAQ N 0 1 Y N N -22.631 -15.789 -40.045 -2.079 -1.228 -1.288 NAQ 1SL 22 
1SL NAP NAP N 0 1 Y N N -22.093 -14.875 -39.412 -3.260 -1.333 -0.789 NAP 1SL 23 
1SL CAW CAW C 0 1 Y N N -21.380 -15.399 -38.405 -3.414 -0.401 0.159  CAW 1SL 24 
1SL CAN CAN C 0 1 N N N -20.524 -14.651 -37.381 -4.643 -0.164 0.998  CAN 1SL 25 
1SL CAM CAM C 0 1 N N N -19.676 -15.562 -36.491 -5.852 0.048  0.084  CAM 1SL 26 
1SL CAJ CAJ C 0 1 N N N -18.949 -14.676 -35.473 -7.099 0.289  0.937  CAJ 1SL 27 
1SL OAF OAF O 0 1 N N N -18.198 -15.460 -34.554 -8.228 0.487  0.084  OAF 1SL 28 
1SL H1  H1  H 0 1 N N N -26.910 -21.995 -36.002 4.207  0.726  2.521  H1  1SL 29 
1SL H2  H2  H 0 1 N N N -26.201 -23.185 -37.144 5.911  0.767  3.036  H2  1SL 30 
1SL H3  H3  H 0 1 N N N -25.317 -21.669 -36.764 5.398  1.663  1.586  H3  1SL 31 
1SL H4  H4  H 0 1 N N N -27.127 -20.344 -37.840 6.563  -0.437 0.968  H4  1SL 32 
1SL H5  H5  H 0 1 N N N -28.011 -21.861 -38.220 5.373  -1.373 1.904  H5  1SL 33 
1SL H6  H6  H 0 1 N N N -25.345 -22.131 -39.268 4.683  0.462  -0.434 H6  1SL 34 
1SL H7  H7  H 0 1 N N N -27.683 -23.026 -39.985 6.018  -1.573 -1.078 H7  1SL 35 
1SL H8  H8  H 0 1 N N N -26.535 -22.556 -41.283 4.769  -2.585 -0.314 H8  1SL 36 
1SL H9  H9  H 0 1 N N N -28.814 -21.680 -41.740 3.061  -1.551 -1.832 H9  1SL 37 
1SL H10 H10 H 0 1 N N N -28.798 -20.811 -40.168 4.367  -0.652 -2.640 H10 1SL 38 
1SL H11 H11 H 0 1 N N N -27.649 -20.341 -41.467 4.328  -2.429 -2.721 H11 1SL 39 
1SL H12 H12 H 0 1 N N N -24.114 -20.329 -40.929 2.569  0.089  -1.260 H12 1SL 40 
1SL H13 H13 H 0 1 N N N -24.561 -18.119 -38.844 0.548  -0.396 0.978  H13 1SL 41 
1SL H14 H14 H 0 1 N N N -24.902 -18.178 -41.821 1.511  -2.280 -1.090 H14 1SL 42 
1SL H15 H15 H 0 1 N N N -26.383 -14.946 -41.837 1.201  -4.770 0.652  H15 1SL 43 
1SL H16 H16 H 0 1 N N N -25.101 -15.821 -42.741 -0.561 -4.809 0.398  H16 1SL 44 
1SL H17 H17 H 0 1 N N N -26.719 -16.571 -42.525 0.528  -4.465 -0.967 H17 1SL 45 
1SL H18 H18 H 0 1 N N N -24.413 -20.623 -37.931 2.118  1.534  1.387  H18 1SL 46 
1SL H19 H19 H 0 1 N N N -23.745 -21.787 -39.124 3.142  2.057  0.032  H19 1SL 47 
1SL H21 H21 H 0 1 N N N -20.001 -21.620 -36.890 1.992  5.353  0.333  H21 1SL 48 
1SL H22 H22 H 0 1 N N N -20.772 -19.079 -39.242 -0.759 2.243  -1.289 H22 1SL 49 
1SL H24 H24 H 0 1 N N N -22.478 -18.289 -41.054 0.183  -0.144 -2.037 H24 1SL 50 
1SL H25 H25 H 0 1 N N N -21.112 -17.461 -37.831 -2.017 1.116  0.866  H25 1SL 51 
1SL H26 H26 H 0 1 N N N -19.849 -13.973 -37.924 -4.818 -1.029 1.638  H26 1SL 52 
1SL H27 H27 H 0 1 N N N -21.193 -14.063 -36.736 -4.495 0.721  1.617  H27 1SL 53 
1SL H28 H28 H 0 1 N N N -20.323 -16.281 -35.967 -5.676 0.913  -0.555 H28 1SL 54 
1SL H29 H29 H 0 1 N N N -18.943 -16.107 -37.104 -6.000 -0.837 -0.534 H29 1SL 55 
1SL H30 H30 H 0 1 N N N -18.267 -13.999 -36.009 -7.275 -0.576 1.577  H30 1SL 56 
1SL H31 H31 H 0 1 N N N -19.691 -14.084 -34.917 -6.951 1.174  1.555  H31 1SL 57 
1SL H32 H32 H 0 1 N N N -17.758 -14.889 -33.935 -9.056 0.646  0.557  H32 1SL 58 
# 
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 
1SL CAC CAT SING N N 1  
1SL CAB CAL SING N N 2  
1SL NAR CAT SING N N 3  
1SL NAR CBA SING N N 4  
1SL CAT OAD DOUB N N 5  
1SL CAL CAX SING N N 6  
1SL NAQ NBB SING Y N 7  
1SL NAQ NAP DOUB Y N 8  
1SL CAY CBA SING N N 9  
1SL CAY NBB SING N N 10 
1SL CAY CAH SING N N 11 
1SL CAZ OAS SING N N 12 
1SL CAZ CBA SING N N 13 
1SL CAZ CAO SING N N 14 
1SL OAS CAX SING N N 15 
1SL NBB CAI SING Y N 16 
1SL CAX CAK SING N N 17 
1SL NAP CAW SING Y N 18 
1SL CAH CAV DOUB N N 19 
1SL CAO CAV SING N N 20 
1SL CAV CAU SING N N 21 
1SL CAI CAW DOUB Y N 22 
1SL CAW CAN SING N N 23 
1SL CAK CAA SING N N 24 
1SL CAU OAE DOUB N N 25 
1SL CAU OAG SING N N 26 
1SL CAN CAM SING N N 27 
1SL CAM CAJ SING N N 28 
1SL CAJ OAF SING N N 29 
1SL CAA H1  SING N N 30 
1SL CAA H2  SING N N 31 
1SL CAA H3  SING N N 32 
1SL CAK H4  SING N N 33 
1SL CAK H5  SING N N 34 
1SL CAX H6  SING N N 35 
1SL CAL H7  SING N N 36 
1SL CAL H8  SING N N 37 
1SL CAB H9  SING N N 38 
1SL CAB H10 SING N N 39 
1SL CAB H11 SING N N 40 
1SL CAZ H12 SING N N 41 
1SL CBA H13 SING N N 42 
1SL NAR H14 SING N N 43 
1SL CAC H15 SING N N 44 
1SL CAC H16 SING N N 45 
1SL CAC H17 SING N N 46 
1SL CAO H18 SING N N 47 
1SL CAO H19 SING N N 48 
1SL OAG H21 SING N N 49 
1SL CAH H22 SING N N 50 
1SL CAY H24 SING N N 51 
1SL CAI H25 SING N N 52 
1SL CAN H26 SING N N 53 
1SL CAN H27 SING N N 54 
1SL CAM H28 SING N N 55 
1SL CAM H29 SING N N 56 
1SL CAJ H30 SING N N 57 
1SL CAJ H31 SING N N 58 
1SL OAF H32 SING N N 59 
# 
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 
1SL SMILES           ACDLabs              12.01 "O=C(O)C2=CC(n1nnc(c1)CCCO)C(NC(=O)C)C(OC(CC)CC)C2"                                                                                                                          
1SL InChI            InChI                1.03  "InChI=1S/C19H30N4O5/c1-4-15(5-2)28-17-10-13(19(26)27)9-16(18(17)20-12(3)25)23-11-14(21-22-23)7-6-8-24/h9,11,15-18,24H,4-8,10H2,1-3H3,(H,20,25)(H,26,27)/t16-,17+,18+/m0/s1" 
1SL InChIKey         InChI                1.03  SRPAWFOAIVGZIY-RCCFBDPRSA-N                                                                                                                                                  
1SL SMILES_CANONICAL CACTVS               3.370 "CCC(CC)O[C@@H]1CC(=C[C@@H]([C@H]1NC(C)=O)n2cc(CCCO)nn2)C(O)=O"                                                                                                              
1SL SMILES           CACTVS               3.370 "CCC(CC)O[CH]1CC(=C[CH]([CH]1NC(C)=O)n2cc(CCCO)nn2)C(O)=O"                                                                                                                   
1SL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCC(CC)O[C@@H]1CC(=C[C@@H]([C@H]1NC(=O)C)n2cc(nn2)CCCO)C(=O)O"                                                                                                              
1SL SMILES           "OpenEye OEToolkits" 1.7.6 "CCC(CC)OC1CC(=CC(C1NC(=O)C)n2cc(nn2)CCCO)C(=O)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 
1SL "SYSTEMATIC NAME" ACDLabs              12.01 "(3S,4R,5R)-4-(acetylamino)-3-[4-(3-hydroxypropyl)-1H-1,2,3-triazol-1-yl]-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid" 
1SL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S,4R,5R)-4-acetamido-3-[4-(3-oxidanylpropyl)-1,2,3-triazol-1-yl]-5-pentan-3-yloxy-cyclohexene-1-carboxylic 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 
1SL "Create component" 2013-05-21 RCSB 
1SL "Initial release"  2013-10-30 RCSB 
# 
