data_998
# 
_chem_comp.id                                    998 
_chem_comp.name                                  N-METHYLALANYL-3-METHYLVALYL-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H38 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "1-[3,3-DIMETHYL-2-(2-METHYLAMINO-PROPIONYLAMINO)-BUTYRYL]-PYRROLIDINE-2-CARBOXYLIC ACID(1,2,3,4-TETRAHYDRO-NAPHTHALEN-1-YL)-AMIDE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-06-22 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        442.594 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     998 
_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        1TFQ 
_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 
998 C1   C1   C 0 1 Y N N -0.273  -13.416 5.858  -4.220 0.951  0.035  C1   998 1  
998 C2   C2   C 0 1 N N R -1.673  -13.930 6.146  -4.169 -0.532 0.295  C2   998 2  
998 C3   C3   C 0 1 Y N N 0.814   -13.650 6.726  -5.400 1.657  -0.002 C3   998 3  
998 C4   C4   C 0 1 Y N N -0.071  -12.676 4.672  -3.015 1.613  -0.168 C4   998 4  
998 N5   N5   N 0 1 N N N -2.654  -12.845 5.891  -3.197 -1.149 -0.612 N5   998 5  
998 C6   C6   C 0 1 N N N -1.835  -14.430 7.611  -5.541 -1.164 0.069  C6   998 6  
998 C7   C7   C 0 1 N N N 0.668   -14.435 7.997  -6.742 1.004  0.203  C7   998 7  
998 C8   C8   C 0 1 Y N N 2.088   -13.144 6.410  -5.376 3.026  -0.238 C8   998 8  
998 C9   C9   C 0 1 Y N N 1.205   -12.174 4.363  -2.993 2.971  -0.405 C9   998 9  
998 C10  C10  C 0 1 N N N -3.962  -13.068 5.779  -1.889 -1.165 -0.288 C10  998 10 
998 C11  C11  C 0 1 N N N -0.627  -15.238 8.097  -6.579 -0.363 0.864  C11  998 11 
998 C12  C12  C 0 1 Y N N 2.282   -12.408 5.229  -4.179 3.681  -0.439 C12  998 12 
998 C13  C13  C 0 1 N N S -4.887  -11.886 5.609  -0.890 -1.800 -1.221 C13  998 13 
998 O14  O14  O 0 1 N N N -4.414  -14.216 5.830  -1.516 -0.669 0.754  O14  998 14 
998 N15  N15  N 0 1 N N N -5.997  -12.187 4.658  0.464  -1.709 -0.656 N15  998 15 
998 C16  C16  C 0 1 N N N -5.486  -11.479 6.967  -1.214 -3.298 -1.396 C16  998 16 
998 C17  C17  C 0 1 N N N -5.934  -12.509 3.349  1.123  -0.567 -0.375 C17  998 17 
998 C18  C18  C 0 1 N N N -7.232  -12.052 5.430  0.980  -3.073 -0.442 C18  998 18 
998 C19  C19  C 0 1 N N N -6.960  -11.218 6.670  0.191  -3.956 -1.440 C19  998 19 
998 C20  C20  C 0 1 N N S -7.234  -12.705 2.583  2.460  -0.620 0.318  C20  998 20 
998 O21  O21  O 0 1 N N N -4.856  -12.627 2.748  0.640  0.503  -0.681 O21  998 21 
998 N22  N22  N 0 1 N N N -7.058  -12.241 1.192  3.297  0.488  -0.149 N22  998 22 
998 C23  C23  C 0 1 N N N -7.664  -14.194 2.587  2.255  -0.501 1.830  C23  998 23 
998 C24  C24  C 0 1 N N N -7.739  -11.182 0.743  4.640  0.390  -0.090 C24  998 24 
998 C25  C25  C 0 1 N N N -9.093  -14.287 3.116  1.570  0.829  2.149  C25  998 25 
998 C26  C26  C 0 1 N N N -6.742  -15.008 3.495  1.378  -1.656 2.318  C26  998 26 
998 C27  C27  C 0 1 N N N -7.621  -14.766 1.172  3.612  -0.559 2.534  C27  998 27 
998 C28  C28  C 0 1 N N S -7.543  -10.707 -0.680 5.500  1.530  -0.571 C28  998 28 
998 O29  O29  O 0 1 N N N -8.526  -10.589 1.485  5.155  -0.615 0.350  O29  998 29 
998 N30  N30  N 0 1 N N N -8.702  -9.911  -1.097 6.917  1.179  -0.402 N30  998 30 
998 C31  C31  C 0 1 N N N -6.281  -9.857  -0.778 5.214  1.796  -2.050 C31  998 31 
998 CNM  CNM  C 0 1 N N N -9.658  -10.771 -1.796 7.655  2.445  -0.291 CNM  998 32 
998 H43  H43  H 0 1 N N N -1.946  -14.715 5.442  -3.859 -0.706 1.326  H43  998 33 
998 H35  H35  H 0 1 N N N -0.897  -12.496 4.002  -2.088 1.059  -0.141 H35  998 34 
998 H44  H44  H 0 1 N N N -2.323  -11.900 5.815  -3.496 -1.546 -1.445 H44  998 35 
998 HS1  HS1  H 0 1 N N N -1.894  -13.535 8.252  -5.788 -1.134 -0.992 HS1  998 36 
998 HS2  HS2  H 0 1 N N N -2.747  -15.014 7.715  -5.531 -2.197 0.415  HS2  998 37 
998 HW1  HW1  H 0 1 N N N 0.654   -13.706 8.819  -7.233 0.880  -0.762 HW1  998 38 
998 HW2  HW2  H 0 1 N N N 1.533   -15.076 8.152  -7.357 1.640  0.840  HW2  998 39 
998 H36  H36  H 0 1 N N N 2.919   -13.323 7.075  -6.302 3.581  -0.264 H36  998 40 
998 H34  H34  H 0 1 N N N 1.357   -11.608 3.457  -2.053 3.479  -0.564 H34  998 41 
998 HV1  HV1  H 0 1 N N N -0.529  -16.101 7.422  -7.533 -0.890 0.858  HV1  998 42 
998 HV2  HV2  H 0 1 N N N -0.785  -15.585 9.115  -6.236 -0.236 1.891  HV2  998 43 
998 H33  H33  H 0 1 N N N 3.260   -12.024 4.989  -4.169 4.746  -0.623 H33  998 44 
998 HPA  HPA  H 0 1 N N N -4.293  -11.063 5.220  -0.917 -1.299 -2.189 HPA  998 45 
998 HP1  HP1  H 0 1 N N N -5.421  -12.350 7.647  -1.751 -3.473 -2.328 HP1  998 46 
998 HP2  HP2  H 0 1 N N N -4.986  -10.624 7.414  -1.786 -3.668 -0.545 HP2  998 47 
998 HR1  HR1  H 0 1 N N N -7.517  -13.060 5.769  2.047  -3.114 -0.660 HR1  998 48 
998 HR2  HR2  H 0 1 N N N -8.015  -11.599 4.824  0.788  -3.394 0.582  HR2  998 49 
998 HQ1  HQ1  H 0 1 N N N -7.075  -10.149 6.401  0.620  -3.894 -2.440 HQ1  998 50 
998 HQ2  HQ2  H 0 1 N N N -7.615  -11.464 7.504  0.149  -4.991 -1.098 HQ2  998 51 
998 HTA  HTA  H 0 1 N N N -8.015  -12.114 3.056  2.950  -1.566 0.091  HTA  998 52 
998 H53  H53  H 0 1 N N N -6.416  -12.722 0.578  2.884  1.293  -0.502 H53  998 53 
998 HT11 HT11 H 0 0 N N N -9.735  -13.611 2.561  0.604  0.870  1.647  HT11 998 54 
998 HT12 HT12 H 0 0 N N N -9.095  -13.988 4.168  1.424  0.913  3.226  HT12 998 55 
998 HT13 HT13 H 0 0 N N N -9.458  -15.309 3.021  2.195  1.652  1.802  HT13 998 56 
998 HT21 HT21 H 0 0 N N N -7.091  -16.034 3.545  1.836  -2.605 2.036  HT21 998 57 
998 HT22 HT22 H 0 0 N N N -5.738  -15.004 3.066  1.283  -1.607 3.402  HT22 998 58 
998 HT23 HT23 H 0 0 N N N -6.722  -14.573 4.493  0.391  -1.580 1.862  HT23 998 59 
998 HT31 HT31 H 0 0 N N N -8.303  -15.605 1.095  4.237  0.264  2.187  HT31 998 60 
998 HT32 HT32 H 0 0 N N N -6.606  -15.120 0.969  3.466  -0.474 3.611  HT32 998 61 
998 HT33 HT33 H 0 0 N N N -7.893  -13.996 0.456  4.100  -1.506 2.307  HT33 998 62 
998 HAA  HAA  H 0 1 N N N -7.445  -11.571 -1.339 5.276  2.425  0.009  HAA  998 63 
998 H67  H67  H 0 1 N N N -9.166  -9.606  -0.237 7.213  0.745  -1.263 H67  998 64 
998 HB1  HB1  H 0 1 N N N -6.550  -8.820  -0.956 4.163  2.057  -2.176 HB1  998 65 
998 HB2  HB2  H 0 1 N N N -5.686  -10.212 -1.624 5.837  2.621  -2.398 HB2  998 66 
998 HB3  HB3  H 0 1 N N N -5.706  -9.939  0.143  5.439  0.901  -2.631 HB3  998 67 
998 HM1  HM1  H 0 1 N N N -9.315  -10.949 -2.809 7.506  3.032  -1.197 HM1  998 68 
998 HM2  HM2  H 0 1 N N N -9.716  -11.726 -1.274 7.288  3.005  0.570  HM2  998 69 
998 HM3  HM3  H 0 1 N N N -10.639 -10.298 -1.815 8.717  2.236  -0.163 HM3  998 70 
# 
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 
998 C1  C2   SING N N 1  
998 C1  C3   DOUB Y N 2  
998 C1  C4   SING Y N 3  
998 C2  N5   SING N N 4  
998 C2  C6   SING N N 5  
998 C2  H43  SING N N 6  
998 C3  C7   SING N N 7  
998 C3  C8   SING Y N 8  
998 C4  C9   DOUB Y N 9  
998 C4  H35  SING N N 10 
998 N5  C10  SING N N 11 
998 N5  H44  SING N N 12 
998 C6  C11  SING N N 13 
998 C6  HS1  SING N N 14 
998 C6  HS2  SING N N 15 
998 C7  C11  SING N N 16 
998 C7  HW1  SING N N 17 
998 C7  HW2  SING N N 18 
998 C8  C12  DOUB Y N 19 
998 C8  H36  SING N N 20 
998 C9  C12  SING Y N 21 
998 C9  H34  SING N N 22 
998 C10 C13  SING N N 23 
998 C10 O14  DOUB N N 24 
998 C11 HV1  SING N N 25 
998 C11 HV2  SING N N 26 
998 C12 H33  SING N N 27 
998 C13 N15  SING N N 28 
998 C13 C16  SING N N 29 
998 C13 HPA  SING N N 30 
998 N15 C17  SING N N 31 
998 N15 C18  SING N N 32 
998 C16 C19  SING N N 33 
998 C16 HP1  SING N N 34 
998 C16 HP2  SING N N 35 
998 C17 C20  SING N N 36 
998 C17 O21  DOUB N N 37 
998 C18 C19  SING N N 38 
998 C18 HR1  SING N N 39 
998 C18 HR2  SING N N 40 
998 C19 HQ1  SING N N 41 
998 C19 HQ2  SING N N 42 
998 C20 N22  SING N N 43 
998 C20 C23  SING N N 44 
998 C20 HTA  SING N N 45 
998 N22 C24  SING N N 46 
998 N22 H53  SING N N 47 
998 C23 C25  SING N N 48 
998 C23 C26  SING N N 49 
998 C23 C27  SING N N 50 
998 C24 C28  SING N N 51 
998 C24 O29  DOUB N N 52 
998 C25 HT11 SING N N 53 
998 C25 HT12 SING N N 54 
998 C25 HT13 SING N N 55 
998 C26 HT21 SING N N 56 
998 C26 HT22 SING N N 57 
998 C26 HT23 SING N N 58 
998 C27 HT31 SING N N 59 
998 C27 HT32 SING N N 60 
998 C27 HT33 SING N N 61 
998 C28 N30  SING N N 62 
998 C28 C31  SING N N 63 
998 C28 HAA  SING N N 64 
998 N30 CNM  SING N N 65 
998 N30 H67  SING N N 66 
998 C31 HB1  SING N N 67 
998 C31 HB2  SING N N 68 
998 C31 HB3  SING N N 69 
998 CNM HM1  SING N N 70 
998 CNM HM2  SING N N 71 
998 CNM HM3  SING N N 72 
# 
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 
998 SMILES           ACDLabs              10.04 O=C(NC2c1ccccc1CCC2)C3N(C(=O)C(NC(=O)C(NC)C)C(C)(C)C)CCC3 
998 InChI            InChI                1.02b 
InChI=1/C25H38N4O3/c1-16(26-5)22(30)28-21(25(2,3)4)24(32)29-15-9-14-20(29)23(31)27-19-13-8-11-17-10-6-7-12-18(17)19/h6-7,10,12,16,19-21,26H,8-9,11,13-15H2,1-5H3,(H,27,31)(H,28,30)/t16-,19+,20-,21+/m0/s1/f/h27-28H 
998 InChIKey         InChI                1.02b JUJIMRZGUBTJRV-OZKXQTHYDD 
998 SMILES_CANONICAL CACTVS               3.341 CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]2CCCc3ccccc23)C(C)(C)C 
998 SMILES           CACTVS               3.341 CN[CH](C)C(=O)N[CH](C(=O)N1CCC[CH]1C(=O)N[CH]2CCCc3ccccc23)C(C)(C)C 
998 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]2CCCc3c2cccc3)C(C)(C)C)NC 
998 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(=O)NC(C(=O)N1CCCC1C(=O)NC2CCCc3c2cccc3)C(C)(C)C)NC 
# 
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 
998 "SYSTEMATIC NAME" ACDLabs              10.04 N-methyl-L-alanyl-3-methyl-L-valyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide                                                   
998 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-methylaminopropanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide 
# 
