data_90V # _chem_comp.id 90V _chem_comp.name "N-{(3R)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}cyclopropanecarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H22 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-24 _chem_comp.pdbx_modified_date 2017-05-05 _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 290.361 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 90V _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 5V9T _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 90V C4 C1 C 0 1 Y N N -15.833 66.412 15.206 -3.632 -1.072 -0.121 C4 90V 1 90V C14 C2 C 0 1 N N N -12.751 63.640 11.052 2.119 2.579 0.611 C14 90V 2 90V C5 C3 C 0 1 Y N N -15.146 66.204 14.017 -3.470 0.309 0.009 C5 90V 3 90V C6 C4 C 0 1 Y N N -13.944 66.905 14.140 -2.109 0.532 -0.110 C6 90V 4 90V C10 C5 C 0 1 N N N -12.804 66.984 13.104 -1.417 1.828 -0.043 C10 90V 5 90V C13 C6 C 0 1 N N N -13.553 64.631 12.004 0.750 3.090 0.094 C13 90V 6 90V C3 C7 C 0 1 N N N -18.208 67.015 15.725 -5.289 -2.125 1.393 C3 90V 7 90V C1 C8 C 0 1 N N N -17.104 65.044 16.896 -6.044 -0.966 -0.688 C1 90V 8 90V C15 C9 C 0 1 N N R -12.047 64.430 10.288 2.273 1.251 -0.176 C15 90V 9 90V C17 C10 C 0 1 N N N -11.700 65.808 11.195 0.825 0.723 -0.250 C17 90V 10 90V C19 C11 C 0 1 N N N -12.477 64.266 7.824 3.798 -0.648 -0.114 C19 90V 11 90V C2 C12 C 0 1 N N N -17.212 65.850 15.581 -4.939 -1.821 -0.064 C2 90V 12 90V C21 C13 C 0 1 N N N -13.191 64.686 6.541 4.680 -1.613 0.637 C21 90V 13 90V C22 C14 C 0 1 N N N -13.080 63.697 5.376 5.413 -2.680 -0.178 C22 90V 14 90V C23 C15 C 0 1 N N N -14.389 63.817 6.162 6.190 -1.505 0.420 C23 90V 15 90V N12 N1 N 0 1 N N N -12.638 65.907 12.132 -0.070 1.875 -0.065 N12 90V 16 90V N18 N2 N 0 1 N N N -12.801 64.870 9.109 3.130 0.313 0.554 N18 90V 17 90V N7 N3 N 0 1 Y N N -13.915 67.481 15.339 -1.538 -0.694 -0.301 N7 90V 18 90V N9 N4 N 0 1 Y N N -15.086 67.183 15.988 -2.449 -1.599 -0.308 N9 90V 19 90V O11 O1 O 0 1 N N N -12.041 67.883 13.102 -2.060 2.858 0.032 O11 90V 20 90V O20 O2 O 0 1 N N N -11.653 63.424 7.765 3.690 -0.736 -1.319 O20 90V 21 90V H142 H1 H 0 0 N N N -13.443 63.031 10.451 2.917 3.278 0.359 H142 90V 22 90V H141 H2 H 0 0 N N N -12.096 62.980 11.639 2.087 2.397 1.685 H141 90V 23 90V H51 H3 H 0 1 N N N -15.474 65.620 13.170 -4.242 1.047 0.169 H51 90V 24 90V H132 H4 H 0 0 N N N -14.523 64.895 11.558 0.296 3.761 0.823 H132 90V 25 90V H131 H5 H 0 0 N N N -13.716 64.172 12.990 0.871 3.594 -0.864 H131 90V 26 90V H32 H6 H 0 1 N N N -19.199 66.620 15.994 -5.382 -1.190 1.947 H32 90V 27 90V H31 H7 H 0 1 N N N -17.860 67.699 16.513 -6.234 -2.667 1.435 H31 90V 28 90V H33 H8 H 0 1 N N N -18.277 67.559 14.771 -4.502 -2.733 1.837 H33 90V 29 90V H13 H9 H 0 1 N N N -18.093 64.642 17.163 -5.794 -0.750 -1.726 H13 90V 30 90V H12 H10 H 0 1 N N N -16.396 64.214 16.760 -6.989 -1.508 -0.646 H12 90V 31 90V H11 H11 H 0 1 N N N -16.746 65.703 17.701 -6.137 -0.032 -0.134 H11 90V 32 90V H16 H12 H 0 1 N N N -11.088 63.986 9.982 2.667 1.438 -1.175 H16 90V 33 90V H172 H13 H 0 0 N N N -10.709 65.712 11.662 0.645 0.268 -1.224 H172 90V 34 90V H171 H14 H 0 0 N N N -11.716 66.698 10.549 0.656 -0.008 0.540 H171 90V 35 90V H21 H15 H 0 1 N N N -17.557 65.180 14.779 -4.846 -2.755 -0.618 H21 90V 36 90V H211 H16 H 0 0 N N N -13.236 65.759 6.303 4.332 -1.890 1.632 H211 90V 37 90V H222 H17 H 0 0 N N N -12.458 62.795 5.477 5.549 -3.659 0.281 H222 90V 38 90V H221 H18 H 0 0 N N N -13.023 64.068 4.342 5.259 -2.684 -1.258 H221 90V 39 90V H232 H19 H 0 0 N N N -15.273 64.274 5.692 6.547 -0.735 -0.265 H232 90V 40 90V H231 H20 H 0 0 N N N -14.708 63.001 6.827 6.837 -1.711 1.273 H231 90V 41 90V H181 H21 H 0 0 N N N -13.517 65.564 9.185 3.216 0.384 1.517 H181 90V 42 90V H8 H22 H 0 1 N N N -13.168 68.036 15.704 -0.588 -0.856 -0.418 H8 90V 43 # 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 90V C22 C23 SING N N 1 90V C22 C21 SING N N 2 90V C23 C21 SING N N 3 90V C21 C19 SING N N 4 90V O20 C19 DOUB N N 5 90V C19 N18 SING N N 6 90V N18 C15 SING N N 7 90V C15 C14 SING N N 8 90V C15 C17 SING N N 9 90V C14 C13 SING N N 10 90V C17 N12 SING N N 11 90V C13 N12 SING N N 12 90V N12 C10 SING N N 13 90V O11 C10 DOUB N N 14 90V C10 C6 SING N N 15 90V C5 C6 DOUB Y N 16 90V C5 C4 SING Y N 17 90V C6 N7 SING Y N 18 90V C4 C2 SING N N 19 90V C4 N9 DOUB Y N 20 90V N7 N9 SING Y N 21 90V C2 C3 SING N N 22 90V C2 C1 SING N N 23 90V C14 H142 SING N N 24 90V C14 H141 SING N N 25 90V C5 H51 SING N N 26 90V C13 H132 SING N N 27 90V C13 H131 SING N N 28 90V C3 H32 SING N N 29 90V C3 H31 SING N N 30 90V C3 H33 SING N N 31 90V C1 H13 SING N N 32 90V C1 H12 SING N N 33 90V C1 H11 SING N N 34 90V C15 H16 SING N N 35 90V C17 H172 SING N N 36 90V C17 H171 SING N N 37 90V C2 H21 SING N N 38 90V C21 H211 SING N N 39 90V C22 H222 SING N N 40 90V C22 H221 SING N N 41 90V C23 H232 SING N N 42 90V C23 H231 SING N N 43 90V N18 H181 SING N N 44 90V N7 H8 SING N N 45 # 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 90V SMILES ACDLabs 12.01 "c1(C(C)C)nnc(c1)C(N2CCC(C2)NC(C3CC3)=O)=O" 90V InChI InChI 1.03 "InChI=1S/C15H22N4O2/c1-9(2)12-7-13(18-17-12)15(21)19-6-5-11(8-19)16-14(20)10-3-4-10/h7,9-11H,3-6,8H2,1-2H3,(H,16,20)(H,17,18)/t11-/m1/s1" 90V InChIKey InChI 1.03 CXEXTVGTDZRKJS-LLVKDONJSA-N 90V SMILES_CANONICAL CACTVS 3.385 "CC(C)c1cc([nH]n1)C(=O)N2CC[C@H](C2)NC(=O)C3CC3" 90V SMILES CACTVS 3.385 "CC(C)c1cc([nH]n1)C(=O)N2CC[CH](C2)NC(=O)C3CC3" 90V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)c1cc([nH]n1)C(=O)N2CC[C@H](C2)NC(=O)C3CC3" 90V SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)c1cc([nH]n1)C(=O)N2CCC(C2)NC(=O)C3CC3" # 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 90V "SYSTEMATIC NAME" ACDLabs 12.01 "N-{(3R)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}cyclopropanecarboxamide" 90V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(3~{R})-1-[(3-propan-2-yl-1~{H}-pyrazol-5-yl)carbonyl]pyrrolidin-3-yl]cyclopropanecarboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 90V "Create component" 2017-03-24 RCSB 90V "Initial release" 2017-05-10 RCSB #