data_720 # _chem_comp.id 720 _chem_comp.name "(2S)-5-AMINO-2-[(1-PROPYL-1H-IMIDAZOL-4-YL)METHYL]PENTANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H21 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-01-24 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 239.314 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 720 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _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 720 N N N 0 1 N N N 79.466 16.341 -0.695 1.561 -6.007 -1.838 N 720 1 720 CA CA C 0 1 N N N 80.329 17.256 -1.444 1.238 -4.594 -1.999 CA 720 2 720 CG CG C 0 1 Y N N 80.164 24.351 3.295 -3.478 0.766 2.194 CG 720 3 720 CE1 CE1 C 0 1 N N N 82.968 27.640 2.187 -2.632 1.250 6.784 CE1 720 4 720 CE2 CE2 C 0 1 N N N 82.221 25.258 2.541 -2.437 1.630 4.304 CE2 720 5 720 CZ CZ C 0 1 N N N 82.074 26.497 1.675 -2.585 0.593 5.414 CZ 720 6 720 CH CH C 0 1 N N N 80.925 18.312 -0.495 0.344 -4.051 -0.881 CH 720 7 720 CM CM C 0 1 N N N 79.831 19.338 -0.096 0.051 -2.550 -1.011 CM 720 8 720 CA2 CA2 C 0 1 N N S 80.396 20.374 0.891 -0.796 -2.013 0.161 CA2 720 9 720 CB2 CB2 C 0 1 N N N 79.287 21.405 1.237 -0.983 -0.489 0.032 CB2 720 10 720 CG2 CG2 C 0 1 Y N N 79.922 22.591 1.904 -1.771 0.113 1.163 CG2 720 11 720 CD3 CD3 C 0 1 Y N N 81.024 23.284 1.631 -1.285 0.600 2.330 CD3 720 12 720 N2 N2 N 0 1 Y N N 79.476 23.365 2.989 -3.120 0.206 1.060 N2 720 13 720 C C C 0 1 N N N 80.975 19.828 2.152 -2.159 -2.694 0.174 C 720 14 720 N1 N1 N 0 1 Y N N 81.131 24.308 2.456 -2.401 1.023 2.995 N1 720 15 720 O O O 0 1 N N N 80.226 19.229 2.954 -2.981 -2.617 -0.731 O 720 16 720 OXT OXT O 0 1 N N N 82.202 19.981 2.371 -2.385 -3.389 1.317 OXT 720 17 720 HN1 1HN H 0 1 N N N 78.744 16.837 -0.173 0.861 -6.679 -2.070 HN1 720 18 720 HN2 2HN H 0 1 N N N 79.071 15.642 -1.324 2.378 -6.247 -1.318 HN2 720 19 720 HAC1 1HAC H 0 0 N N N 79.797 17.722 -2.306 0.760 -4.442 -2.973 HAC1 720 20 720 HAC2 2HAC H 0 0 N N N 81.119 16.713 -2.014 2.175 -4.026 -2.013 HAC2 720 21 720 HHC1 1HHC H 0 0 N N N 81.825 18.806 -0.930 0.847 -4.235 0.076 HHC1 720 22 720 HHC2 2HHC H 0 0 N N N 81.410 17.849 0.396 -0.594 -4.619 -0.856 HHC2 720 23 720 HE21 1HE2 H 0 0 N N N 82.390 25.552 3.603 -1.514 2.210 4.427 HE21 720 24 720 HE22 2HE2 H 0 0 N N N 83.189 24.750 2.321 -3.270 2.343 4.317 HE22 720 25 720 HZC1 1HZC H 0 0 N N N 81.009 26.815 1.591 -1.747 -0.115 5.382 HZC1 720 26 720 HZC2 2HZC H 0 0 N N N 82.270 26.273 0.601 -3.499 0.006 5.263 HZC2 720 27 720 HE11 1HE1 H 0 0 N N N 84.033 27.322 2.271 -1.715 1.814 6.980 HE11 720 28 720 HE12 2HE1 H 0 0 N N N 82.772 27.864 3.261 -2.738 0.492 7.565 HE12 720 29 720 HE13 3HE1 H 0 0 N N N 82.860 28.550 1.551 -3.481 1.937 6.859 HE13 720 30 720 HG HG H 0 1 N N N 79.967 25.076 4.102 -4.491 1.007 2.487 HG 720 31 720 HMC1 1HMC H 0 0 N N N 78.920 18.837 0.306 -0.459 -2.348 -1.960 HMC1 720 32 720 HMC2 2HMC H 0 0 N N N 79.373 19.824 -0.989 1.005 -2.009 -1.040 HMC2 720 33 720 HA2 HA2 H 0 1 N N N 81.258 20.841 0.360 -0.262 -2.245 1.090 HA2 720 34 720 HB21 1HB2 H 0 0 N N N 78.467 20.960 1.848 -1.465 -0.250 -0.926 HB21 720 35 720 HB22 2HB2 H 0 0 N N N 78.679 21.691 0.348 0.000 -0.000 0.000 HB22 720 36 720 HD3 HD3 H 0 1 N N N 81.747 23.044 0.833 -0.291 0.690 2.748 HD3 720 37 720 HXT HXT H 0 1 N N N 82.571 19.633 3.174 -3.257 -3.833 1.379 HXT 720 38 # 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 720 N CA SING N N 1 720 N HN1 SING N N 2 720 N HN2 SING N N 3 720 CA CH SING N N 4 720 CA HAC1 SING N N 5 720 CA HAC2 SING N N 6 720 CG N2 DOUB Y N 7 720 CG N1 SING Y N 8 720 CG HG SING N N 9 720 CE1 CZ SING N N 10 720 CE1 HE11 SING N N 11 720 CE1 HE12 SING N N 12 720 CE1 HE13 SING N N 13 720 CE2 CZ SING N N 14 720 CE2 N1 SING N N 15 720 CE2 HE21 SING N N 16 720 CE2 HE22 SING N N 17 720 CZ HZC1 SING N N 18 720 CZ HZC2 SING N N 19 720 CH CM SING N N 20 720 CH HHC1 SING N N 21 720 CH HHC2 SING N N 22 720 CM CA2 SING N N 23 720 CM HMC1 SING N N 24 720 CM HMC2 SING N N 25 720 CA2 CB2 SING N N 26 720 CA2 C SING N N 27 720 CA2 HA2 SING N N 28 720 CB2 CG2 SING N N 29 720 CB2 HB21 SING N N 30 720 CB2 HB22 SING N N 31 720 CG2 CD3 DOUB Y N 32 720 CG2 N2 SING Y N 33 720 CD3 N1 SING Y N 34 720 CD3 HD3 SING N N 35 720 C O DOUB N N 36 720 C OXT SING N N 37 720 OXT HXT SING N N 38 # 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 720 SMILES ACDLabs 10.04 "O=C(O)C(Cc1ncn(c1)CCC)CCCN" 720 SMILES_CANONICAL CACTVS 3.341 "CCCn1cnc(C[C@H](CCCN)C(O)=O)c1" 720 SMILES CACTVS 3.341 "CCCn1cnc(C[CH](CCCN)C(O)=O)c1" 720 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCn1cc(nc1)C[C@H](CCCN)C(=O)O" 720 SMILES "OpenEye OEToolkits" 1.5.0 "CCCn1cc(nc1)CC(CCCN)C(=O)O" 720 InChI InChI 1.03 "InChI=1S/C12H21N3O2/c1-2-6-15-8-11(14-9-15)7-10(12(16)17)4-3-5-13/h8-10H,2-7,13H2,1H3,(H,16,17)/t10-/m0/s1" 720 InChIKey InChI 1.03 OTDGPKRCQXSTPV-JTQLQIEISA-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 720 "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-5-amino-2-[(1-propyl-1H-imidazol-4-yl)methyl]pentanoic acid" 720 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-5-amino-2-[(1-propylimidazol-4-yl)methyl]pentanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 720 "Create component" 2007-01-24 RCSB 720 "Modify descriptor" 2011-06-04 RCSB #