data_9R9 # _chem_comp.id 9R9 _chem_comp.name "1-(6-chloro-1H-indazol-4-yl)cyclohexan-1-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H15 Cl N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-27 _chem_comp.pdbx_modified_date 2018-07-13 _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 250.724 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9R9 _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 6A4I _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 9R9 CAK C1 C 0 1 N N N 20.496 131.649 -13.218 -2.080 -0.180 -1.254 CAK 9R9 1 9R9 CAL C2 C 0 1 N N N 21.031 132.670 -14.210 -3.531 -0.665 -1.257 CAL 9R9 2 9R9 CAM C3 C 0 1 N N N 20.601 134.058 -13.769 -4.244 -0.148 -0.005 CAM 9R9 3 9R9 CAN C4 C 0 1 N N N 19.038 134.134 -13.781 -3.531 -0.675 1.242 CAN 9R9 4 9R9 CAO C5 C 0 1 N N N 18.368 133.066 -12.919 -2.080 -0.190 1.244 CAO 9R9 5 9R9 CAJ C6 C 0 1 N N N 18.942 131.650 -13.147 -1.368 -0.707 -0.007 CAJ 9R9 6 9R9 OAP O1 O 0 1 N N N 18.446 131.247 -14.434 -1.393 -2.136 -0.013 OAP 9R9 7 9R9 CAF C7 C 0 1 Y N N 18.476 130.729 -12.103 0.062 -0.230 -0.005 CAF 9R9 8 9R9 CAE C8 C 0 1 Y N N 18.723 130.949 -10.754 0.343 1.140 0.001 CAE 9R9 9 9R9 CAI C9 C 0 1 Y N N 19.399 131.938 -10.108 -0.482 2.344 0.005 CAI 9R9 10 9R9 NAH N1 N 0 1 Y N N 19.381 131.713 -8.797 0.316 3.374 0.010 NAH 9R9 11 9R9 NAG N2 N 0 1 Y N N 18.694 130.581 -8.590 1.648 2.949 0.009 NAG 9R9 12 9R9 CAD C10 C 0 1 Y N N 18.282 130.108 -9.772 1.682 1.579 0.003 CAD 9R9 13 9R9 CAC C11 C 0 1 Y N N 17.594 129.011 -10.060 2.710 0.640 0.000 CAC 9R9 14 9R9 CAB C12 C 0 1 Y N N 17.325 128.733 -11.409 2.408 -0.704 -0.005 CAB 9R9 15 9R9 CLA CL1 CL 0 0 N N N 16.452 127.367 -11.715 3.690 -1.874 -0.009 CLAQ 9R9 16 9R9 CAA C13 C 0 1 Y N N 17.754 129.567 -12.445 1.085 -1.133 -0.002 CAA 9R9 17 9R9 H1 H1 H 0 1 N N N 20.835 130.648 -13.523 -1.572 -0.549 -2.146 H1 9R9 18 9R9 H2 H2 H 0 1 N N N 20.895 131.883 -12.220 -2.061 0.910 -1.250 H2 9R9 19 9R9 H3 H3 H 0 1 N N N 20.627 132.459 -15.211 -4.038 -0.289 -2.145 H3 9R9 20 9R9 H4 H4 H 0 1 N N N 22.129 132.616 -14.239 -3.550 -1.755 -1.261 H4 9R9 21 9R9 H5 H5 H 0 1 N N N 20.972 134.254 -12.752 -4.225 0.942 -0.001 H5 9R9 22 9R9 H6 H6 H 0 1 N N N 21.012 134.809 -14.460 -5.277 -0.493 -0.007 H6 9R9 23 9R9 H7 H7 H 0 1 N N N 18.735 135.123 -13.407 -4.039 -0.306 2.133 H7 9R9 24 9R9 H8 H8 H 0 1 N N N 18.692 134.012 -14.818 -3.550 -1.765 1.238 H8 9R9 25 9R9 H9 H9 H 0 1 N N N 18.507 133.333 -11.861 -2.061 0.900 1.249 H9 9R9 26 9R9 H10 H10 H 0 1 N N N 17.294 133.050 -13.155 -1.573 -0.566 2.133 H10 9R9 27 9R9 H11 H11 H 0 1 N N N 17.496 131.239 -14.419 -0.958 -2.540 0.751 H11 9R9 28 9R9 H12 H12 H 0 1 N N N 19.878 132.779 -10.588 -1.561 2.376 0.004 H12 9R9 29 9R9 H14 H14 H 0 1 N N N 17.250 128.350 -9.278 3.740 0.964 0.002 H14 9R9 30 9R9 H15 H15 H 0 1 N N N 17.539 129.329 -13.476 0.865 -2.190 -0.002 H15 9R9 31 9R9 H13 H13 H 0 1 N N N 18.518 130.160 -7.700 2.425 3.531 0.012 H13 9R9 32 # 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 9R9 OAP CAJ SING N N 1 9R9 CAL CAM SING N N 2 9R9 CAL CAK SING N N 3 9R9 CAN CAM SING N N 4 9R9 CAN CAO SING N N 5 9R9 CAK CAJ SING N N 6 9R9 CAJ CAO SING N N 7 9R9 CAJ CAF SING N N 8 9R9 CAA CAF SING Y N 9 9R9 CAA CAB DOUB Y N 10 9R9 CAF CAE DOUB Y N 11 9R9 CLA CAB SING N N 12 9R9 CAB CAC SING Y N 13 9R9 CAE CAI SING Y N 14 9R9 CAE CAD SING Y N 15 9R9 CAI NAH DOUB Y N 16 9R9 CAC CAD DOUB Y N 17 9R9 CAD NAG SING Y N 18 9R9 NAH NAG SING Y N 19 9R9 CAK H1 SING N N 20 9R9 CAK H2 SING N N 21 9R9 CAL H3 SING N N 22 9R9 CAL H4 SING N N 23 9R9 CAM H5 SING N N 24 9R9 CAM H6 SING N N 25 9R9 CAN H7 SING N N 26 9R9 CAN H8 SING N N 27 9R9 CAO H9 SING N N 28 9R9 CAO H10 SING N N 29 9R9 OAP H11 SING N N 30 9R9 CAI H12 SING N N 31 9R9 CAC H14 SING N N 32 9R9 CAA H15 SING N N 33 9R9 NAG H13 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 9R9 SMILES ACDLabs 12.01 "C1C(CCCC1)(c3c2cnnc2cc(Cl)c3)O" 9R9 InChI InChI 1.03 "InChI=1S/C13H15ClN2O/c14-9-6-11(10-8-15-16-12(10)7-9)13(17)4-2-1-3-5-13/h6-8,17H,1-5H2,(H,15,16)" 9R9 InChIKey InChI 1.03 BMCNEGXEBQNZAQ-UHFFFAOYSA-N 9R9 SMILES_CANONICAL CACTVS 3.385 "OC1(CCCCC1)c2cc(Cl)cc3[nH]ncc23" 9R9 SMILES CACTVS 3.385 "OC1(CCCCC1)c2cc(Cl)cc3[nH]ncc23" 9R9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(cc2c(c1C3(CCCCC3)O)cn[nH]2)Cl" 9R9 SMILES "OpenEye OEToolkits" 2.0.6 "c1c(cc2c(c1C3(CCCCC3)O)cn[nH]2)Cl" # 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 9R9 "SYSTEMATIC NAME" ACDLabs 12.01 "1-(6-chloro-1H-indazol-4-yl)cyclohexan-1-ol" 9R9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(6-chloranyl-1~{H}-indazol-4-yl)cyclohexan-1-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9R9 "Create component" 2018-06-27 PDBJ 9R9 "Initial release" 2018-07-18 RCSB #