data_JVD # _chem_comp.id JVD _chem_comp.name "N-[(2R)-3-methylbutan-2-yl]-1H-benzotriazole-6-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H16 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-02 _chem_comp.pdbx_modified_date 2019-03-22 _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 232.282 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JVD _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 6MNH _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 JVD C1 C1 C 0 1 Y N N 11.551 7.660 26.812 -0.846 1.135 0.480 C1 JVD 1 JVD C2 C2 C 0 1 Y N N 11.622 8.787 27.643 -2.113 1.624 0.589 C2 JVD 2 JVD C3 C3 C 0 1 Y N N 9.190 8.079 26.313 -1.697 -0.984 -0.329 C3 JVD 3 JVD C4 C4 C 0 1 Y N N 10.358 7.308 26.160 -0.623 -0.171 0.021 C4 JVD 4 JVD C5 C5 C 0 1 Y N N 9.300 9.201 27.153 -2.990 -0.497 -0.209 C5 JVD 5 JVD C6 C6 C 0 1 Y N N 10.471 9.573 27.808 -3.205 0.818 0.247 C6 JVD 6 JVD C7 C7 C 0 1 N N N 10.411 6.104 25.292 0.757 -0.686 -0.091 C7 JVD 7 JVD C8 C8 C 0 1 N N N 7.100 3.683 24.444 5.565 0.227 -0.156 C8 JVD 8 JVD C9 C9 C 0 1 N N N 8.769 2.147 23.375 3.775 1.534 -1.309 C9 JVD 9 JVD C10 C10 C 0 1 N N N 9.079 4.977 22.267 3.527 -1.185 1.405 C10 JVD 10 JVD C11 C11 C 0 1 N N N 8.586 3.391 24.252 4.136 0.760 -0.040 C11 JVD 11 JVD C12 C12 C 0 1 N N R 9.403 4.593 23.708 3.167 -0.411 0.136 C12 JVD 12 JVD N13 N1 N 0 1 Y N N 8.419 10.170 27.541 -4.244 -1.008 -0.440 N13 JVD 13 JVD N14 N2 N 0 1 Y N N 8.987 11.068 28.378 -5.106 -0.090 -0.173 N14 JVD 14 JVD N15 N3 N 0 1 Y N N 10.264 10.718 28.538 -4.541 0.990 0.240 N15 JVD 15 JVD N16 N4 N 0 1 N N N 9.293 5.769 24.564 1.798 0.099 0.247 N16 JVD 16 JVD O17 O1 O 0 1 N N N 11.469 5.469 25.222 0.953 -1.818 -0.488 O17 JVD 17 JVD H1 H1 H 0 1 N N N 12.431 7.050 26.670 -0.007 1.761 0.744 H1 JVD 18 JVD H2 H2 H 0 1 N N N 12.543 9.045 28.145 -2.274 2.633 0.939 H2 JVD 19 JVD H3 H3 H 0 1 N N N 8.266 7.824 25.815 -1.526 -1.992 -0.678 H3 JVD 20 JVD H4 H4 H 0 1 N N N 6.980 4.577 25.074 6.255 1.061 -0.281 H4 JVD 21 JVD H5 H5 H 0 1 N N N 6.632 3.859 23.464 5.822 -0.325 0.748 H5 JVD 22 JVD H6 H6 H 0 1 N N N 6.617 2.823 24.932 5.636 -0.436 -1.018 H6 JVD 23 JVD H7 H7 H 0 1 N N N 8.178 1.316 23.788 2.757 1.914 -1.226 H7 JVD 24 JVD H8 H8 H 0 1 N N N 8.428 2.366 22.352 4.465 2.369 -1.434 H8 JVD 25 JVD H9 H9 H 0 1 N N N 9.832 1.866 23.355 3.847 0.871 -2.172 H9 JVD 26 JVD H10 H10 H 0 1 N N N 9.701 5.833 21.966 4.546 -1.565 1.322 H10 JVD 27 JVD H11 H11 H 0 1 N N N 9.286 4.123 21.605 3.456 -0.523 2.268 H11 JVD 28 JVD H12 H12 H 0 1 N N N 8.016 5.251 22.191 2.838 -2.020 1.530 H12 JVD 29 JVD H13 H13 H 0 1 N N N 8.998 3.149 25.243 4.064 1.423 0.823 H13 JVD 30 JVD H14 H14 H 0 1 N N N 10.457 4.278 23.718 3.239 -1.074 -0.727 H14 JVD 31 JVD H15 H15 H 0 1 N N N 7.466 10.211 27.241 -4.444 -1.901 -0.763 H15 JVD 32 JVD H16 H16 H 0 1 N N N 8.450 6.303 24.619 1.642 1.003 0.564 H16 JVD 33 # # 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 JVD C10 C12 SING N N 1 JVD C9 C11 SING N N 2 JVD C12 C11 SING N N 3 JVD C12 N16 SING N N 4 JVD C11 C8 SING N N 5 JVD N16 C7 SING N N 6 JVD O17 C7 DOUB N N 7 JVD C7 C4 SING N N 8 JVD C4 C3 DOUB Y N 9 JVD C4 C1 SING Y N 10 JVD C3 C5 SING Y N 11 JVD C1 C2 DOUB Y N 12 JVD C5 N13 SING Y N 13 JVD C5 C6 DOUB Y N 14 JVD N13 N14 SING Y N 15 JVD C2 C6 SING Y N 16 JVD C6 N15 SING Y N 17 JVD N14 N15 DOUB Y N 18 JVD C1 H1 SING N N 19 JVD C2 H2 SING N N 20 JVD C3 H3 SING N N 21 JVD C8 H4 SING N N 22 JVD C8 H5 SING N N 23 JVD C8 H6 SING N N 24 JVD C9 H7 SING N N 25 JVD C9 H8 SING N N 26 JVD C9 H9 SING N N 27 JVD C10 H10 SING N N 28 JVD C10 H11 SING N N 29 JVD C10 H12 SING N N 30 JVD C11 H13 SING N N 31 JVD C12 H14 SING N N 32 JVD N13 H15 SING N N 33 JVD N16 H16 SING N N 34 # # 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 JVD SMILES ACDLabs 12.01 "c1cc2c(cc1C(NC(C)C(C)C)=O)nnn2" JVD InChI InChI 1.03 "InChI=1S/C12H16N4O/c1-7(2)8(3)13-12(17)9-4-5-10-11(6-9)15-16-14-10/h4-8H,1-3H3,(H,13,17)(H,14,15,16)/t8-/m1/s1" JVD InChIKey InChI 1.03 ONKYUGFAMPVNLE-MRVPVSSYSA-N JVD SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@@H](C)NC(=O)c1ccc2nn[nH]c2c1" JVD SMILES CACTVS 3.385 "CC(C)[CH](C)NC(=O)c1ccc2nn[nH]c2c1" JVD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](C(C)C)NC(=O)c1ccc2c(c1)[nH]nn2" JVD SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)C(C)NC(=O)c1ccc2c(c1)[nH]nn2" # # 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 JVD "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2R)-3-methylbutan-2-yl]-1H-benzotriazole-6-carboxamide" JVD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(2~{R})-3-methylbutan-2-yl]-3~{H}-benzotriazole-5-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JVD "Create component" 2018-10-02 RCSB JVD "Initial release" 2019-03-27 RCSB ##