data_0MV # _chem_comp.id 0MV _chem_comp.name "(3S)-3-(1H-indol-3-ylmethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H15 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-03-07 _chem_comp.pdbx_modified_date 2012-05-25 _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 305.331 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0MV _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 4E0U _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 0MV O O O 0 1 N N N 12.374 -27.704 -15.479 2.688 -3.074 0.656 O 0MV 1 0MV C C C 0 1 N N N 11.395 -27.440 -14.781 2.223 -1.982 0.407 C 0MV 2 0MV NAM NAM N 0 1 N N N 10.405 -28.430 -14.664 3.045 -0.992 0.071 NAM 0MV 3 0MV CAS CAS C 0 1 Y N N 9.222 -28.275 -13.919 2.660 0.288 -0.286 CAS 0MV 4 0MV CAG CAG C 0 1 Y N N 8.103 -28.816 -14.546 3.340 0.888 -1.349 CAG 0MV 5 0MV CAC CAC C 0 1 Y N N 6.865 -28.707 -13.915 3.017 2.162 -1.760 CAC 0MV 6 0MV CAD CAD C 0 1 Y N N 6.749 -28.067 -12.678 2.010 2.865 -1.120 CAD 0MV 7 0MV CAH CAH C 0 1 Y N N 7.868 -27.520 -12.055 1.328 2.292 -0.073 CAH 0MV 8 0MV CAT CAT C 0 1 Y N N 9.106 -27.636 -12.685 1.643 0.992 0.357 CAT 0MV 9 0MV CAP CAP C 0 1 N N N 10.159 -27.048 -11.991 0.867 0.440 1.474 CAP 0MV 10 0MV OAA OAA O 0 1 N N N 10.223 -27.121 -10.764 0.595 1.183 2.397 OAA 0MV 11 0MV N N N 0 1 N N N 11.192 -26.383 -12.661 0.440 -0.820 1.545 N 0MV 12 0MV CA CA C 0 1 N N S 11.283 -26.192 -14.137 0.733 -1.789 0.482 CA 0MV 13 0MV CB CB C 0 1 N N N 12.366 -25.180 -14.501 0.218 -1.258 -0.858 CB 0MV 14 0MV CG CG C 0 1 Y N N 12.031 -23.865 -13.783 -1.287 -1.181 -0.822 CG 0MV 15 0MV CD2 CD2 C 0 1 Y N N 11.035 -23.033 -14.095 -2.091 -0.073 -0.300 CD2 0MV 16 0MV CE3 CE3 C 0 1 Y N N 10.095 -23.060 -15.052 -1.784 1.159 0.280 CE3 0MV 17 0MV CZ3 CZ3 C 0 1 Y N N 9.159 -22.033 -15.152 -2.792 1.994 0.673 CZ3 0MV 18 0MV CH2 CH2 C 0 1 Y N N 9.232 -20.984 -14.241 -4.120 1.626 0.499 CH2 0MV 19 0MV CZ2 CZ2 C 0 1 Y N N 10.232 -21.005 -13.270 -4.445 0.415 -0.071 CZ2 0MV 20 0MV CE2 CE2 C 0 1 Y N N 11.103 -22.019 -13.217 -3.434 -0.450 -0.478 CE2 0MV 21 0MV NE1 NE1 N 0 1 Y N N 12.126 -22.252 -12.390 -3.432 -1.696 -1.064 NE1 0MV 22 0MV CD1 CD1 C 0 1 Y N N 12.702 -23.401 -12.735 -2.145 -2.113 -1.266 CD1 0MV 23 0MV H1 H1 H 0 1 N N N 10.550 -29.298 -15.139 3.996 -1.184 0.077 H1 0MV 24 0MV H2 H2 H 0 1 N N N 8.192 -29.310 -15.502 4.128 0.347 -1.853 H2 0MV 25 0MV H3 H3 H 0 1 N N N 5.986 -29.121 -14.387 3.551 2.614 -2.583 H3 0MV 26 0MV H4 H4 H 0 1 N N N 5.783 -27.996 -12.201 1.761 3.865 -1.444 H4 0MV 27 0MV H5 H5 H 0 1 N N N 7.778 -27.017 -11.104 0.544 2.845 0.422 H5 0MV 28 0MV H6 H6 H 0 1 N N N 11.931 -26.004 -12.103 -0.078 -1.102 2.315 H6 0MV 29 0MV H7 H7 H 0 1 N N N 10.329 -25.743 -14.452 0.252 -2.740 0.709 H7 0MV 30 0MV H8 H8 H 0 1 N N N 13.349 -25.548 -14.172 0.628 -0.264 -1.037 H8 0MV 31 0MV H9 H9 H 0 1 N N N 12.380 -25.020 -15.589 0.528 -1.929 -1.658 H9 0MV 32 0MV H10 H10 H 0 1 N N N 10.064 -23.884 -15.750 -0.754 1.452 0.418 H10 0MV 33 0MV H11 H11 H 0 1 N N N 8.397 -22.051 -15.917 -2.554 2.947 1.122 H11 0MV 34 0MV H12 H12 H 0 1 N N N 8.526 -20.168 -14.285 -4.905 2.297 0.815 H12 0MV 35 0MV H13 H13 H 0 1 N N N 10.304 -20.198 -12.556 -5.481 0.139 -0.202 H13 0MV 36 0MV H14 H14 H 0 1 N N N 12.412 -21.661 -11.636 -4.226 -2.201 -1.302 H14 0MV 37 0MV H15 H15 H 0 1 N N N 13.551 -23.866 -12.256 -1.861 -3.054 -1.715 H15 0MV 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 0MV O C DOUB N N 1 0MV CZ3 CE3 DOUB Y N 2 0MV CZ3 CH2 SING Y N 3 0MV CE3 CD2 SING Y N 4 0MV C NAM SING N N 5 0MV C CA SING N N 6 0MV NAM CAS SING N N 7 0MV CAG CAS DOUB Y N 8 0MV CAG CAC SING Y N 9 0MV CB CA SING N N 10 0MV CB CG SING N N 11 0MV CH2 CZ2 DOUB Y N 12 0MV CA N SING N N 13 0MV CD2 CG SING Y N 14 0MV CD2 CE2 DOUB Y N 15 0MV CAS CAT SING Y N 16 0MV CAC CAD DOUB Y N 17 0MV CG CD1 DOUB Y N 18 0MV CZ2 CE2 SING Y N 19 0MV CE2 NE1 SING Y N 20 0MV CD1 NE1 SING Y N 21 0MV CAT CAH DOUB Y N 22 0MV CAT CAP SING N N 23 0MV CAD CAH SING Y N 24 0MV N CAP SING N N 25 0MV CAP OAA DOUB N N 26 0MV NAM H1 SING N N 27 0MV CAG H2 SING N N 28 0MV CAC H3 SING N N 29 0MV CAD H4 SING N N 30 0MV CAH H5 SING N N 31 0MV N H6 SING N N 32 0MV CA H7 SING N N 33 0MV CB H8 SING N N 34 0MV CB H9 SING N N 35 0MV CE3 H10 SING N N 36 0MV CZ3 H11 SING N N 37 0MV CH2 H12 SING N N 38 0MV CZ2 H13 SING N N 39 0MV NE1 H14 SING N N 40 0MV CD1 H15 SING N N 41 # 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 0MV SMILES ACDLabs 12.01 "O=C2c1c(cccc1)NC(=O)C(N2)Cc4c3ccccc3nc4" 0MV InChI InChI 1.03 "InChI=1S/C18H15N3O2/c22-17-13-6-2-4-8-15(13)20-18(23)16(21-17)9-11-10-19-14-7-3-1-5-12(11)14/h1-8,10,16,19H,9H2,(H,20,23)(H,21,22)/t16-/m0/s1" 0MV InChIKey InChI 1.03 AQDZAHJUWYRHGM-INIZCTEOSA-N 0MV SMILES_CANONICAL CACTVS 3.370 "O=C1Nc2ccccc2C(=O)N[C@H]1Cc3c[nH]c4ccccc34" 0MV SMILES CACTVS 3.370 "O=C1Nc2ccccc2C(=O)N[CH]1Cc3c[nH]c4ccccc34" 0MV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c(c[nH]2)C[C@H]3C(=O)Nc4ccccc4C(=O)N3" 0MV SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c(c[nH]2)CC3C(=O)Nc4ccccc4C(=O)N3" # 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 0MV "SYSTEMATIC NAME" ACDLabs 12.01 "(3S)-3-(1H-indol-3-ylmethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione" 0MV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S)-3-(1H-indol-3-ylmethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0MV "Create component" 2012-03-07 RCSB #