data_W22 # _chem_comp.id W22 _chem_comp.name "[(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H14 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-06-18 _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 234.251 _chem_comp.one_letter_code ? _chem_comp.three_letter_code W22 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2WKW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 W22 O1 O1 O 0 1 N N N -0.502 52.837 10.961 -0.428 -3.032 0.376 O1 W22 1 W22 C9 C9 C 0 1 N N N 0.460 53.587 10.844 -0.581 -1.906 -0.049 C9 W22 2 W22 C10 C10 C 0 1 N N S 0.521 54.623 9.730 0.666 -1.224 -0.519 C10 W22 3 W22 C11 C11 C 0 1 N N N -0.853 54.848 9.092 1.528 -0.867 0.693 C11 W22 4 W22 C12 C12 C 0 1 N N N -0.858 56.202 8.395 2.840 -0.291 0.225 C12 W22 5 W22 O3 O3 O 0 1 N N N -0.135 57.146 8.811 3.761 0.096 1.121 O3 W22 6 W22 O2 O2 O 0 1 N N N -1.606 56.335 7.409 3.062 -0.178 -0.957 O2 W22 7 W22 N1 N1 N 0 1 N N N 1.504 53.558 11.683 -1.811 -1.464 -0.035 N1 W22 8 W22 C8 C8 C 0 1 N N N 1.597 52.668 12.851 -2.761 -2.308 0.693 C8 W22 9 W22 C7 C7 C 0 1 N N N 2.668 54.409 11.480 -2.382 -0.274 -0.624 C7 W22 10 W22 C4 C4 C 0 1 Y N N 3.421 54.115 10.183 -1.609 0.968 -0.258 C4 W22 11 W22 C5 C5 C 0 1 Y N N 2.818 54.105 8.906 -0.288 1.057 -0.647 C5 W22 12 W22 N2 N2 N 0 1 N N N 1.489 54.327 8.685 0.363 -0.008 -1.262 N2 W22 13 W22 C3 C3 C 0 1 Y N N 4.797 53.865 10.303 -2.214 1.992 0.439 C3 W22 14 W22 C2 C2 C 0 1 Y N N 5.555 53.612 9.189 -1.501 3.144 0.721 C2 W22 15 W22 C1 C1 C 0 1 Y N N 4.972 53.594 7.919 -0.190 3.263 0.297 C1 W22 16 W22 C6 C6 C 0 1 Y N N 3.604 53.838 7.776 0.420 2.230 -0.385 C6 W22 17 W22 H10 H10 H 0 1 N N N 0.860 55.541 10.232 1.223 -1.904 -1.164 H10 W22 18 W22 H111 H111 H 0 0 N N N -1.055 54.054 8.359 1.007 -0.132 1.306 H111 W22 19 W22 H112 H112 H 0 0 N N N -1.632 54.826 9.868 1.716 -1.765 1.283 H112 W22 20 W22 H2 H2 H 0 1 N N N 1.157 53.485 8.261 0.618 0.059 -2.195 H2 W22 21 W22 H3 H3 H 0 1 N N N -0.268 57.912 8.264 4.587 0.459 0.773 H3 W22 22 W22 H81C H81C H 0 0 N N N 1.620 51.621 12.514 -2.240 -3.175 1.099 H81C W22 23 W22 H82C H82C H 0 0 N N N 2.517 52.893 13.411 -3.204 -1.736 1.508 H82C W22 24 W22 H83C H83C H 0 0 N N N 0.724 52.824 13.501 -3.546 -2.641 0.014 H83C W22 25 W22 H71C H71C H 0 0 N N N 2.327 55.454 11.448 -2.385 -0.383 -1.709 H71C W22 26 W22 H72C H72C H 0 0 N N N 3.362 54.214 12.311 -3.410 -0.167 -0.278 H72C W22 27 W22 HA HA H 0 1 N N N 5.261 53.872 11.278 -3.240 1.895 0.764 HA W22 28 W22 H6 H6 H 0 1 N N N 3.152 53.821 6.795 1.443 2.330 -0.715 H6 W22 29 W22 HB HB H 0 1 N N N 6.613 53.425 9.294 -1.967 3.948 1.271 HB W22 30 W22 H1 H1 H 0 1 N N N 5.579 53.392 7.049 0.360 4.170 0.501 H1 W22 31 # 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 W22 O1 C9 DOUB N N 1 W22 C9 C10 SING N N 2 W22 C9 N1 SING N N 3 W22 C10 C11 SING N N 4 W22 C10 N2 SING N N 5 W22 C11 C12 SING N N 6 W22 C12 O3 SING N N 7 W22 C12 O2 DOUB N N 8 W22 N1 C8 SING N N 9 W22 N1 C7 SING N N 10 W22 C7 C4 SING N N 11 W22 C4 C5 SING Y N 12 W22 C4 C3 DOUB Y N 13 W22 C5 N2 SING N N 14 W22 C5 C6 DOUB Y N 15 W22 C3 C2 SING Y N 16 W22 C2 C1 DOUB Y N 17 W22 C1 C6 SING Y N 18 W22 C10 H10 SING N N 19 W22 C11 H111 SING N N 20 W22 C11 H112 SING N N 21 W22 N2 H2 SING N N 22 W22 O3 H3 SING N N 23 W22 C8 H81C SING N N 24 W22 C8 H82C SING N N 25 W22 C8 H83C SING N N 26 W22 C7 H71C SING N N 27 W22 C7 H72C SING N N 28 W22 C3 HA SING N N 29 W22 C6 H6 SING N N 30 W22 C2 HB SING N N 31 W22 C1 H1 SING N N 32 # 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 W22 SMILES ACDLabs 10.04 "O=C2N(Cc1c(cccc1)NC2CC(=O)O)C" W22 SMILES_CANONICAL CACTVS 3.352 "CN1Cc2ccccc2N[C@@H](CC(O)=O)C1=O" W22 SMILES CACTVS 3.352 "CN1Cc2ccccc2N[CH](CC(O)=O)C1=O" W22 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CN1Cc2ccccc2N[C@H](C1=O)CC(=O)O" W22 SMILES "OpenEye OEToolkits" 1.6.1 "CN1Cc2ccccc2NC(C1=O)CC(=O)O" W22 InChI InChI 1.03 "InChI=1S/C12H14N2O3/c1-14-7-8-4-2-3-5-9(8)13-10(12(14)17)6-11(15)16/h2-5,10,13H,6-7H2,1H3,(H,15,16)/t10-/m0/s1" W22 InChIKey InChI 1.03 CLWDLBDPVUWYEW-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 W22 "SYSTEMATIC NAME" ACDLabs 10.04 "[(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid" W22 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "2-[(2S)-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]ethanoic 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 W22 "Create component" 2009-06-18 EBI W22 "Modify aromatic_flag" 2011-06-04 RCSB W22 "Modify descriptor" 2011-06-04 RCSB #