data_HBN # _chem_comp.id HBN _chem_comp.name "N-(2-NAPHTHYL)HISTIDINAMIDE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C16 H16 N4 O" _chem_comp.mon_nstd_parent_comp_id HIS _chem_comp.pdbx_synonyms "L-HISTIDINE BETA NAPHTHYLAMIDE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-04-05 _chem_comp.pdbx_modified_date 2021-03-01 _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 280.324 _chem_comp.one_letter_code H _chem_comp.three_letter_code HBN _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 1VEA _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 HBN C1 C1 C 0 1 Y N N 47.576 -104.154 85.841 1.593 0.218 -4.283 C1 HBN 1 HBN C2 C2 C 0 1 Y N N 48.727 -103.337 85.821 1.546 0.016 -5.628 C2 HBN 2 HBN C3 C3 C 0 1 Y N N 49.069 -102.549 86.954 0.340 -0.253 -6.271 C3 HBN 3 HBN C4 C4 C 0 1 Y N N 48.260 -102.568 88.127 -0.826 -0.322 -5.573 C4 HBN 4 HBN C4A C4A C 0 1 Y N N 47.096 -103.381 88.177 -0.818 -0.119 -4.183 C4A HBN 5 HBN C8A C8A C 0 1 Y N N 46.752 -104.193 86.996 0.408 0.155 -3.529 C8A HBN 6 HBN C8 C8 C 0 1 Y N N 45.615 -104.993 87.038 0.418 0.365 -2.140 C8 HBN 7 HBN C7 C7 C 0 1 Y N N 44.772 -105.054 88.183 -0.761 0.290 -1.434 C7 HBN 8 HBN C6 C6 C 0 1 Y N N 45.093 -104.269 89.334 -1.968 0.018 -2.088 C6 HBN 9 HBN C5 C5 C 0 1 Y N N 46.250 -103.434 89.332 -2.005 -0.183 -3.432 C5 HBN 10 HBN N1 N1 N 0 1 N N N 43.741 -105.813 88.169 -0.754 0.493 -0.050 N1 HBN 11 HBN N N N 0 1 N N N 40.701 -107.819 89.132 1.770 0.560 2.563 N HBN 12 HBN CA CA C 0 1 N N R 41.884 -107.420 88.392 0.366 0.422 2.153 CA HBN 13 HBN C C C 0 1 N N N 43.092 -106.767 89.046 0.303 0.094 0.683 C HBN 14 HBN O O O 0 1 N N N 43.462 -107.092 90.156 1.202 -0.529 0.162 O HBN 15 HBN CB CB C 0 1 N N N 42.038 -107.609 87.073 -0.290 -0.701 2.956 CB HBN 16 HBN CG CG C 0 1 Y N N 41.244 -108.199 85.955 -0.226 -0.373 4.425 CG HBN 17 HBN ND1 ND1 N 0 1 Y N N 41.672 -108.077 84.649 -1.160 0.319 5.148 ND1 HBN 18 HBN CD2 CD2 C 0 1 Y N N 40.060 -108.918 86.051 0.757 -0.709 5.281 CD2 HBN 19 HBN CE1 CE1 C 0 1 Y N N 40.673 -108.760 84.042 -0.711 0.386 6.420 CE1 HBN 20 HBN NE2 NE2 N 0 1 Y N N 39.659 -109.301 84.786 0.437 -0.227 6.491 NE2 HBN 21 HBN H1 H1 H 0 1 N N N 47.321 -104.760 84.955 2.535 0.426 -3.797 H1 HBN 22 HBN HC2 H2 H 0 1 N N N 49.360 -103.314 84.918 2.458 0.065 -6.205 HC2 HBN 23 HBN H3 H3 H 0 1 N N N 49.971 -101.916 86.922 0.331 -0.411 -7.339 H3 HBN 24 HBN H4 H4 H 0 1 N N N 48.535 -101.951 88.999 -1.753 -0.533 -6.085 H4 HBN 25 HBN H8 H8 H 0 1 N N N 45.376 -105.592 86.143 1.345 0.579 -1.629 H8 HBN 26 HBN H6 H6 H 0 1 N N N 44.445 -104.307 90.226 -2.884 -0.031 -1.517 H6 HBN 27 HBN H5 H5 H 0 1 N N N 46.490 -102.829 90.222 -2.944 -0.392 -3.922 H5 HBN 28 HBN HN1 HN1 H 0 1 N N N 43.347 -105.611 87.249 -1.510 0.922 0.380 HN1 HBN 29 HBN H 1HN H 0 1 N N N 39.890 -108.256 88.693 2.216 -0.324 2.373 H HBN 30 HBN H2 2HN H 0 1 N Y N 40.367 -106.998 89.637 2.189 1.236 1.941 H2 HBN 31 HBN HA HA H 0 1 N N N 40.880 -107.564 88.856 -0.160 1.358 2.339 HA HBN 32 HBN HB2 1HB H 0 1 N N N 42.264 -106.582 86.700 -1.332 -0.804 2.651 HB2 HBN 33 HBN HB3 2HB H 0 1 N N N 43.001 -108.167 87.013 0.236 -1.637 2.769 HB3 HBN 34 HBN HD1 HD1 H 0 1 N N N 42.489 -107.616 84.248 -1.989 0.691 4.809 HD1 HBN 35 HBN HD2 HD2 H 0 1 N N N 39.522 -109.148 86.985 1.650 -1.263 5.034 HD2 HBN 36 HBN HE1 HE1 H 0 1 N N N 40.685 -108.875 82.945 -1.219 0.869 7.242 HE1 HBN 37 # # 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 HBN C1 C2 DOUB Y N 1 HBN C1 C8A SING Y N 2 HBN C1 H1 SING N N 3 HBN C2 C3 SING Y N 4 HBN C2 HC2 SING N N 5 HBN C3 C4 DOUB Y N 6 HBN C3 H3 SING N N 7 HBN C4 C4A SING Y N 8 HBN C4 H4 SING N N 9 HBN C4A C8A SING Y N 10 HBN C4A C5 DOUB Y N 11 HBN C8A C8 DOUB Y N 12 HBN C8 C7 SING Y N 13 HBN C8 H8 SING N N 14 HBN C7 C6 DOUB Y N 15 HBN C7 N1 SING N N 16 HBN C6 C5 SING Y N 17 HBN C6 H6 SING N N 18 HBN C5 H5 SING N N 19 HBN N1 C SING N N 20 HBN N1 HN1 SING N N 21 HBN N CA SING N N 22 HBN N H SING N N 23 HBN N H2 SING N N 24 HBN CA C SING N N 25 HBN CA CB SING N N 26 HBN CA HA SING N N 27 HBN C O DOUB N N 28 HBN CB CG SING N N 29 HBN CB HB2 SING N N 30 HBN CB HB3 SING N N 31 HBN CG ND1 SING Y N 32 HBN CG CD2 DOUB Y N 33 HBN ND1 CE1 SING Y N 34 HBN ND1 HD1 SING N N 35 HBN CD2 NE2 SING Y N 36 HBN CD2 HD2 SING N N 37 HBN CE1 NE2 DOUB Y N 38 HBN CE1 HE1 SING N N 39 # # 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 HBN SMILES ACDLabs 10.04 "O=C(Nc2cc1ccccc1cc2)C(N)Cc3cncn3" HBN SMILES_CANONICAL CACTVS 3.341 "N[C@H](Cc1[nH]cnc1)C(=O)Nc2ccc3ccccc3c2" HBN SMILES CACTVS 3.341 "N[CH](Cc1[nH]cnc1)C(=O)Nc2ccc3ccccc3c2" HBN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2cc(ccc2c1)NC(=O)C(Cc3cnc[nH]3)N" HBN SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2cc(ccc2c1)NC(=O)C(Cc3cnc[nH]3)N" HBN InChI InChI 1.03 "InChI=1S/C16H16N4O/c17-15(8-14-9-18-10-19-14)16(21)20-13-6-5-11-3-1-2-4-12(11)7-13/h1-7,9-10,15H,8,17H2,(H,18,19)(H,20,21)/t15-/m1/s1" HBN InChIKey InChI 1.03 DKDILZBBFKZMRO-OAHLLOKOSA-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 HBN "SYSTEMATIC NAME" ACDLabs 10.04 N-naphthalen-2-yl-D-histidinamide HBN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-amino-3-(3H-imidazol-4-yl)-N-naphthalen-2-yl-propanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HBN "Create component" 2004-04-05 RCSB HBN "Modify descriptor" 2011-06-04 RCSB HBN "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HBN _pdbx_chem_comp_synonyms.name "L-HISTIDINE BETA NAPHTHYLAMIDE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##