data_3LP
# 
_chem_comp.id                                    3LP 
_chem_comp.name                                  1-(CYCLOHEXYLAMINO)-3-(6-METHYL-3,4-DIHYDRO-1H-CARBAZOL-9(2H)-YL)PROPAN-2-OL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H32 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-03-28 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        340.502 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3LP 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_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 
3LP OAB  OAB  O 0 1 N N N 8.439  -19.587 -28.085 2.826  2.248  -4.576 OAB  3LP 1  
3LP CAW  CAW  C 0 1 N N N 8.881  -18.772 -29.175 2.787  0.852  -4.271 CAW  3LP 2  
3LP CAO  CAO  C 0 1 N N N 9.137  -19.649 -30.404 2.046  0.680  -2.940 CAO  3LP 3  
3LP NAQ  NAQ  N 0 1 N N N 8.052  -20.594 -30.648 2.734  1.341  -1.840 NAQ  3LP 4  
3LP CAX  CAX  C 0 1 N N N 8.189  -21.787 -31.481 2.029  1.126  -0.578 CAX  3LP 5  
3LP CAN  CAN  C 0 1 N N N 9.652  -22.099 -31.825 2.802  1.786  0.570  CAN  3LP 6  
3LP CAJ  CAJ  C 0 1 N N N 9.812  -23.404 -32.606 2.055  1.648  1.895  CAJ  3LP 7  
3LP CAF  CAF  C 0 1 N N N 9.181  -24.583 -31.868 0.631  2.189  1.799  CAF  3LP 8  
3LP CAI  CAI  C 0 1 N N N 7.729  -24.319 -31.462 -0.140 1.543  0.651  CAI  3LP 9  
3LP CAM  CAM  C 0 1 N N N 7.540  -22.972 -30.759 0.604  1.681  -0.676 CAM  3LP 10 
3LP CAP  CAP  C 0 1 N N N 7.826  -17.713 -29.495 2.090  0.127  -5.429 CAP  3LP 11 
3LP NAY  NAY  N 0 1 N N N 7.921  -16.510 -28.649 1.983  -1.299 -5.200 NAY  3LP 12 
3LP CAV  CAV  C 0 1 N N N 7.190  -16.274 -27.538 0.925  -1.921 -4.571 CAV  3LP 13 
3LP CAD  CAD  C 0 1 N N N 6.215  -17.010 -26.859 -0.245 -1.377 -4.029 CAD  3LP 14 
3LP CAC  CAC  C 0 1 N N N 5.626  -16.496 -25.701 -1.157 -2.257 -3.441 CAC  3LP 15 
3LP CAR  CAR  C 0 1 N N N 6.004  -15.246 -25.208 -0.907 -3.627 -3.396 CAR  3LP 16 
3LP CAA  CAA  C 0 1 N N N 5.360  -14.704 -23.960 -1.902 -4.540 -2.759 CAA  3LP 17 
3LP CAE  CAE  C 0 1 N N N 6.977  -14.503 -25.873 0.266  -4.159 -3.942 CAE  3LP 18 
3LP CAU  CAU  C 0 1 N N N 7.552  -15.032 -27.029 1.202  -3.292 -4.542 CAU  3LP 19 
3LP CAS  CAS  C 0 1 N N N 8.519  -14.506 -27.861 2.463  -3.474 -5.178 CAS  3LP 20 
3LP CAT  CAT  C 0 1 N N N 8.727  -15.446 -28.864 2.913  -2.229 -5.563 CAT  3LP 21 
3LP CAK  CAK  C 0 1 N N N 9.234  -13.179 -27.734 3.254  -4.716 -5.413 CAK  3LP 22 
3LP CAG  CAG  C 0 1 N N N 10.017 -12.918 -29.019 4.367  -4.478 -6.452 CAG  3LP 23 
3LP CAH  CAH  C 0 1 N N N 10.721 -14.167 -29.554 5.116  -3.154 -6.209 CAH  3LP 24 
3LP CAL  CAL  C 0 1 N N N 9.725  -15.245 -29.983 4.180  -1.934 -6.283 CAL  3LP 25 
3LP HAA1 1HAA H 0 0 N N N 6.124  -14.572 -23.180 -1.409 -5.187 -2.024 HAA1 3LP 26 
3LP HAA2 2HAA H 0 0 N N N 4.891  -13.734 -24.181 -2.693 -3.974 -2.251 HAA2 3LP 27 
3LP HAA3 3HAA H 0 0 N N N 4.594  -15.410 -23.607 -2.394 -5.174 -3.508 HAA3 3LP 28 
3LP HAC  HAC  H 0 1 N N N 4.872  -17.070 -25.183 -2.076 -1.868 -3.010 HAC  3LP 29 
3LP HAD  HAD  H 0 1 N N N 5.916  -17.979 -27.231 -0.441 -0.310 -4.062 HAD  3LP 30 
3LP HAE  HAE  H 0 1 N N N 7.281  -13.536 -25.501 0.444  -5.229 -3.898 HAE  3LP 31 
3LP HAK1 1HAK H 0 0 N N N 8.499  -12.375 -27.577 3.705  -5.030 -4.465 HAK1 3LP 32 
3LP HAK2 2HAK H 0 0 N N N 9.922  -13.206 -26.876 2.603  -5.529 -5.754 HAK2 3LP 33 
3LP HAG1 1HAG H 0 0 N N N 9.314  -12.562 -29.786 5.072  -5.316 -6.428 HAG1 3LP 34 
3LP HAG2 2HAG H 0 0 N N N 10.793 -12.174 -28.788 3.928  -4.457 -7.459 HAG2 3LP 35 
3LP HAH1 1HAH H 0 0 N N N 11.328 -13.882 -30.426 5.923  -3.040 -6.942 HAH1 3LP 36 
3LP HAH2 2HAH H 0 0 N N N 11.345 -14.580 -28.747 5.587  -3.192 -5.218 HAH2 3LP 37 
3LP HAL1 1HAL H 0 0 N N N 10.257 -16.187 -30.182 3.951  -1.713 -7.333 HAL1 3LP 38 
3LP HAL2 2HAL H 0 0 N N N 9.205  -14.934 -30.901 4.678  -1.056 -5.859 HAL2 3LP 39 
3LP HAP1 1HAP H 0 0 N N N 7.957  -17.405 -30.543 2.639  0.266  -6.368 HAP1 3LP 40 
3LP HAP2 2HAP H 0 0 N N N 6.842  -18.167 -29.305 1.069  0.493  -5.585 HAP2 3LP 41 
3LP HAW  HAW  H 0 1 N N N 9.817  -18.266 -28.894 3.825  0.510  -4.171 HAW  3LP 42 
3LP HAB  HAB  H 0 1 N N N 8.341  -20.485 -28.380 2.996  2.313  -5.528 HAB  3LP 43 
3LP HAO1 1HAO H 0 0 N N N 9.236  -18.997 -31.284 1.031  1.086  -3.028 HAO1 3LP 44 
3LP HAO2 2HAO H 0 0 N N N 10.054 -20.228 -30.220 1.928  -0.386 -2.713 HAO2 3LP 45 
3LP HAQ  HAQ  H 0 1 N N N 7.800  -20.938 -29.743 3.680  0.968  -1.763 HAQ  3LP 46 
3LP HAX  HAX  H 0 1 N N N 7.679  -21.599 -32.437 1.979  0.045  -0.398 HAX  3LP 47 
3LP HAM1 1HAM H 0 0 N N N 7.992  -23.047 -29.759 0.046  1.154  -1.460 HAM1 3LP 48 
3LP HAM2 2HAM H 0 0 N N N 6.458  -22.775 -30.735 0.630  2.741  -0.962 HAM2 3LP 49 
3LP HAI1 1HAI H 0 0 N N N 7.109  -24.324 -32.371 -0.299 0.480  0.871  HAI1 3LP 50 
3LP HAI2 2HAI H 0 0 N N N 7.435  -25.107 -30.753 -1.131 2.003  0.568  HAI2 3LP 51 
3LP HAF1 1HAF H 0 0 N N N 9.202  -25.459 -32.532 0.663  3.275  1.649  HAF1 3LP 52 
3LP HAF2 2HAF H 0 0 N N N 9.760  -24.748 -30.947 0.104  2.011  2.743  HAF2 3LP 53 
3LP HAJ1 1HAJ H 0 0 N N N 9.319  -23.294 -33.583 2.599  2.183  2.682  HAJ1 3LP 54 
3LP HAJ2 2HAJ H 0 0 N N N 10.887 -23.606 -32.723 2.025  0.592  2.188  HAJ2 3LP 55 
3LP HAN1 1HAN H 0 0 N N N 10.047 -21.276 -32.440 2.958  2.852  0.357  HAN1 3LP 56 
3LP HAN2 2HAN H 0 0 N N N 10.201 -22.208 -30.878 3.796  1.333  0.666  HAN2 3LP 57 
# 
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 
3LP OAB CAW  SING N N 1  
3LP OAB HAB  SING N N 2  
3LP CAW CAP  SING N N 3  
3LP CAW CAO  SING N N 4  
3LP CAW HAW  SING N N 5  
3LP CAO NAQ  SING N N 6  
3LP CAO HAO1 SING N N 7  
3LP CAO HAO2 SING N N 8  
3LP NAQ CAX  SING N N 9  
3LP NAQ HAQ  SING N N 10 
3LP CAX CAM  SING N N 11 
3LP CAX CAN  SING N N 12 
3LP CAX HAX  SING N N 13 
3LP CAN CAJ  SING N N 14 
3LP CAN HAN1 SING N N 15 
3LP CAN HAN2 SING N N 16 
3LP CAJ CAF  SING N N 17 
3LP CAJ HAJ1 SING N N 18 
3LP CAJ HAJ2 SING N N 19 
3LP CAF CAI  SING N N 20 
3LP CAF HAF1 SING N N 21 
3LP CAF HAF2 SING N N 22 
3LP CAI CAM  SING N N 23 
3LP CAI HAI1 SING N N 24 
3LP CAI HAI2 SING N N 25 
3LP CAM HAM1 SING N N 26 
3LP CAM HAM2 SING N N 27 
3LP CAP NAY  SING N N 28 
3LP CAP HAP1 SING N N 29 
3LP CAP HAP2 SING N N 30 
3LP NAY CAT  SING N N 31 
3LP NAY CAV  SING N N 32 
3LP CAV CAD  SING N N 33 
3LP CAV CAU  DOUB N N 34 
3LP CAD CAC  DOUB N N 35 
3LP CAD HAD  SING N N 36 
3LP CAC CAR  SING N N 37 
3LP CAC HAC  SING N N 38 
3LP CAR CAA  SING N N 39 
3LP CAR CAE  DOUB N N 40 
3LP CAA HAA1 SING N N 41 
3LP CAA HAA2 SING N N 42 
3LP CAA HAA3 SING N N 43 
3LP CAE CAU  SING N N 44 
3LP CAE HAE  SING N N 45 
3LP CAU CAS  SING N N 46 
3LP CAS CAK  SING N N 47 
3LP CAS CAT  DOUB N N 48 
3LP CAT CAL  SING N N 49 
3LP CAK CAG  SING N N 50 
3LP CAK HAK1 SING N N 51 
3LP CAK HAK2 SING N N 52 
3LP CAG CAH  SING N N 53 
3LP CAG HAG1 SING N N 54 
3LP CAG HAG2 SING N N 55 
3LP CAH CAL  SING N N 56 
3LP CAH HAH1 SING N N 57 
3LP CAH HAH2 SING N N 58 
3LP CAL HAL1 SING N N 59 
3LP CAL HAL2 SING N N 60 
# 
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 
3LP SMILES           ACDLabs              10.04 OC(CNC1CCCCC1)Cn2c4c(c3c2CCCC3)cc(cc4)C                                                                                                          
3LP InChI            InChI                1.02b InChI=1/C22H32N2O/c1-16-11-12-22-20(13-16)19-9-5-6-10-21(19)24(22)15-18(25)14-23-17-7-3-2-4-8-17/h11-13,17-18,23,25H,2-10,14-15H2,1H3/t18-/m0/s1 
3LP InChIKey         InChI                1.02b AXYFCRIRLKSCRR-SFHVURJKBQ                                                                                                                        
3LP SMILES_CANONICAL CACTVS               3.341 Cc1ccc2n(C[C@@H](O)CNC3CCCCC3)c4CCCCc4c2c1                                                                                                       
3LP SMILES           CACTVS               3.341 Cc1ccc2n(C[CH](O)CNC3CCCCC3)c4CCCCc4c2c1                                                                                                         
3LP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc2c(c1)c3c(n2C[C@H](CNC4CCCCC4)O)CCCC3                                                                                                      
3LP SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccc2c(c1)c3c(n2CC(CNC4CCCCC4)O)CCCC3                                                                                                          
# 
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 
3LP "SYSTEMATIC NAME" ACDLabs              10.04 (2S)-1-(cyclohexylamino)-3-(6-methyl-1,2,3,4-tetrahydro-9H-carbazol-9-yl)propan-2-ol 
3LP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-1-(cyclohexylamino)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol     
# 
