data_JNH # _chem_comp.id JNH _chem_comp.name "1-[2-(S)-AMINO-3-BIPHENYL-4-YL-PROPIONYL]-PYRROLIDINE-2-(S)-CARBONITRILE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H25 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-09-07 _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 323.432 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JNH _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 2AJL _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 JNH N1 N1 N 0 1 N N N 111.436 -77.872 -54.530 -3.792 -0.397 -0.367 N1 JNH 1 JNH C1 C1 C 0 1 N N S 111.897 -78.671 -55.650 -5.249 -0.502 -0.205 C1 JNH 2 JNH C2 C2 C 0 1 N N N 112.970 -77.768 -56.217 -5.598 -2.004 -0.137 C2 JNH 3 JNH C3 C3 C 0 1 N N N 112.344 -76.406 -56.021 -4.383 -2.675 -0.830 C3 JNH 4 JNH C4 C4 C 0 1 N N N 111.919 -76.533 -54.583 -3.220 -1.759 -0.373 C4 JNH 5 JNH C5 C5 C 0 1 N N N 110.397 -78.246 -53.794 -3.092 0.749 -0.487 C5 JNH 6 JNH C6 C6 C 0 1 N N S 110.214 -77.351 -52.582 -1.594 0.704 -0.643 C6 JNH 7 JNH O1 O1 O 0 1 N N N 109.685 -79.210 -54.064 -3.668 1.816 -0.468 O1 JNH 8 JNH N2 N2 N 0 1 N N N 108.818 -76.909 -52.481 -1.124 1.970 -1.221 N2 JNH 9 JNH C7 C7 C 0 1 N N N 110.622 -78.260 -51.413 -0.944 0.495 0.726 C7 JNH 10 JNH C8 C8 C 0 1 Y N N 110.047 -76.720 -47.395 3.278 0.020 0.243 C8 JNH 11 JNH C9 C9 C 0 1 Y N N 108.931 -77.097 -48.169 2.440 -1.093 0.210 C9 JNH 12 JNH C10 C10 C 0 1 Y N N 109.096 -77.601 -49.473 1.079 -0.935 0.372 C10 JNH 13 JNH C11 C11 C 0 1 Y N N 110.404 -77.710 -50.014 0.544 0.328 0.555 C11 JNH 14 JNH C12 C12 C 0 1 Y N N 111.533 -77.356 -49.272 1.371 1.436 0.588 C12 JNH 15 JNH C13 C13 C 0 1 Y N N 111.332 -76.861 -47.978 2.734 1.289 0.433 C13 JNH 16 JNH C14 C14 C 0 1 Y N N 109.658 -75.168 -43.405 7.476 -0.452 -0.239 C14 JNH 17 JNH C15 C15 C 0 1 Y N N 108.497 -75.357 -44.196 6.830 0.617 -0.833 C15 JNH 18 JNH C16 C16 C 0 1 Y N N 108.626 -75.878 -45.518 5.467 0.771 -0.686 C16 JNH 19 JNH C17 C17 C 0 1 Y N N 109.907 -76.213 -46.068 4.743 -0.145 0.074 C17 JNH 20 JNH C18 C18 C 0 1 Y N N 111.052 -76.015 -45.219 5.398 -1.219 0.672 C18 JNH 21 JNH C19 C19 C 0 1 Y N N 110.938 -75.498 -43.904 6.761 -1.368 0.512 C19 JNH 22 JNH C20 C20 C 0 1 N N N 112.450 -80.058 -55.500 -5.681 0.191 1.088 C20 JNH 23 JNH N3 N3 N 0 1 N N N 112.421 -80.884 -54.508 -5.203 1.580 1.082 N3 JNH 24 JNH H1 H1 H 0 1 N N N 110.990 -78.937 -56.242 -5.750 -0.043 -1.057 H1 JNH 25 JNH H21 1H2 H 0 1 N N N 113.984 -77.895 -55.772 -5.683 -2.334 0.898 H21 JNH 26 JNH H22 2H2 H 0 1 N N N 113.288 -78.001 -57.259 -6.517 -2.211 -0.686 H22 JNH 27 JNH H31 1H3 H 0 1 N N N 112.989 -75.530 -56.265 -4.242 -3.694 -0.470 H31 JNH 28 JNH H32 2H3 H 0 1 N N N 111.543 -76.126 -56.745 -4.492 -2.657 -1.914 H32 JNH 29 JNH H41 1H4 H 0 1 N N N 111.197 -75.757 -54.234 -2.888 -2.038 0.627 H41 JNH 30 JNH H42 2H4 H 0 1 N N N 112.708 -76.286 -53.834 -2.391 -1.818 -1.078 H42 JNH 31 JNH H6 H6 H 0 1 N N N 110.815 -76.413 -52.615 -1.322 -0.119 -1.304 H6 JNH 32 JNH HN21 1HN2 H 0 0 N N N 108.695 -76.307 -51.666 -1.396 2.700 -0.579 HN21 JNH 33 JNH HN22 2HN2 H 0 0 N N N 108.169 -77.696 -52.474 -0.115 1.937 -1.211 HN22 JNH 34 JNH H71 1H7 H 0 1 N N N 110.112 -79.246 -51.510 -1.142 1.361 1.358 H71 JNH 35 JNH H72 2H7 H 0 1 N N N 111.687 -78.567 -51.532 -1.359 -0.398 1.193 H72 JNH 36 JNH H9 H9 H 0 1 N N N 107.916 -76.996 -47.749 2.856 -2.079 0.062 H9 JNH 37 JNH H10 H10 H 0 1 N N N 108.214 -77.905 -50.061 0.429 -1.797 0.346 H10 JNH 38 JNH H12 H12 H 0 1 N N N 112.546 -77.463 -49.692 0.948 2.419 0.736 H12 JNH 39 JNH H13 H13 H 0 1 N N N 112.221 -76.570 -47.394 3.378 2.155 0.459 H13 JNH 40 JNH H14 H14 H 0 1 N N N 109.563 -74.757 -42.385 8.543 -0.572 -0.361 H14 JNH 41 JNH H15 H15 H 0 1 N N N 107.504 -75.101 -43.787 7.393 1.329 -1.418 H15 JNH 42 JNH H16 H16 H 0 1 N N N 107.717 -76.024 -46.126 4.964 1.606 -1.151 H16 JNH 43 JNH H18 H18 H 0 1 N N N 112.058 -76.270 -45.591 4.841 -1.935 1.259 H18 JNH 44 JNH H19 H19 H 0 1 N N N 111.834 -75.354 -43.277 7.271 -2.201 0.975 H19 JNH 45 JNH H201 1H20 H 0 0 N N N 112.016 -80.628 -56.354 -5.256 -0.336 1.942 H201 JNH 46 JNH H202 2H20 H 0 0 N N N 113.531 -79.959 -55.753 -6.769 0.182 1.160 H202 JNH 47 JNH HN31 1HN3 H 0 0 N N N 112.796 -81.826 -54.406 -5.698 2.054 0.342 HN31 JNH 48 JNH HN32 2HN3 H 0 0 N N N 111.431 -80.974 -54.276 -5.509 1.996 1.949 HN32 JNH 49 # 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 JNH N1 C1 SING N N 1 JNH N1 C4 SING N N 2 JNH N1 C5 SING N N 3 JNH C1 C2 SING N N 4 JNH C1 C20 SING N N 5 JNH C1 H1 SING N N 6 JNH C2 C3 SING N N 7 JNH C2 H21 SING N N 8 JNH C2 H22 SING N N 9 JNH C3 C4 SING N N 10 JNH C3 H31 SING N N 11 JNH C3 H32 SING N N 12 JNH C4 H41 SING N N 13 JNH C4 H42 SING N N 14 JNH C5 C6 SING N N 15 JNH C5 O1 DOUB N N 16 JNH C6 N2 SING N N 17 JNH C6 C7 SING N N 18 JNH C6 H6 SING N N 19 JNH N2 HN21 SING N N 20 JNH N2 HN22 SING N N 21 JNH C7 C11 SING N N 22 JNH C7 H71 SING N N 23 JNH C7 H72 SING N N 24 JNH C8 C9 SING Y N 25 JNH C8 C13 DOUB Y N 26 JNH C8 C17 SING Y N 27 JNH C9 C10 DOUB Y N 28 JNH C9 H9 SING N N 29 JNH C10 C11 SING Y N 30 JNH C10 H10 SING N N 31 JNH C11 C12 DOUB Y N 32 JNH C12 C13 SING Y N 33 JNH C12 H12 SING N N 34 JNH C13 H13 SING N N 35 JNH C14 C15 SING Y N 36 JNH C14 C19 DOUB Y N 37 JNH C14 H14 SING N N 38 JNH C15 C16 DOUB Y N 39 JNH C15 H15 SING N N 40 JNH C16 C17 SING Y N 41 JNH C16 H16 SING N N 42 JNH C17 C18 DOUB Y N 43 JNH C18 C19 SING Y N 44 JNH C18 H18 SING N N 45 JNH C19 H19 SING N N 46 JNH C20 N3 SING N N 47 JNH C20 H201 SING N N 48 JNH C20 H202 SING N N 49 JNH N3 HN31 SING N N 50 JNH N3 HN32 SING N N 51 # 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 JNH SMILES ACDLabs 10.04 "O=C(N1CCCC1CN)C(N)Cc3ccc(c2ccccc2)cc3" JNH SMILES_CANONICAL CACTVS 3.341 "NC[C@@H]1CCCN1C(=O)[C@@H](N)Cc2ccc(cc2)c3ccccc3" JNH SMILES CACTVS 3.341 "NC[CH]1CCCN1C(=O)[CH](N)Cc2ccc(cc2)c3ccccc3" JNH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2ccc(cc2)C[C@@H](C(=O)N3CCC[C@H]3CN)N" JNH SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2ccc(cc2)CC(C(=O)N3CCCC3CN)N" JNH InChI InChI 1.03 "InChI=1S/C20H25N3O/c21-14-18-7-4-12-23(18)20(24)19(22)13-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h1-3,5-6,8-11,18-19H,4,7,12-14,21-22H2/t18-,19-/m0/s1" JNH InChIKey InChI 1.03 MUUVLSCVDXKQQV-OALUTQOASA-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 JNH "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-biphenyl-4-yl-1-oxopropan-2-amine" JNH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JNH "Create component" 2005-09-07 RCSB JNH "Modify aromatic_flag" 2011-06-04 RCSB JNH "Modify descriptor" 2011-06-04 RCSB #