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 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 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 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" 998 InChI InChI 1.03 "InChI=1S/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" 998 InChIKey InChI 1.03 JUJIMRZGUBTJRV-NASSWSRMSA-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 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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 998 "Create component" 2004-06-22 RCSB 998 "Modify descriptor" 2011-06-04 RCSB 998 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 998 _pdbx_chem_comp_synonyms.name "1-[3,3-DIMETHYL-2-(2-METHYLAMINO-PROPIONYLAMINO)-BUTYRYL]-PYRROLIDINE-2-CARBOXYLIC ACID(1,2,3,4-TETRAHYDRO-NAPHTHALEN-1-YL)-AMIDE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##