data_IHE # _chem_comp.id IHE _chem_comp.name "6-(CYCLOHEXYLAMINO)-9-[2-(4-METHYLPIPERAZIN-1-YL)-ETHYL]-9H-PURINE-2-CARBONITRILE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H28 N8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms NVP-ABE854 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-08-18 _chem_comp.pdbx_modified_date 2020-06-17 _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 368.479 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IHE _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1U9V _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 IHE C01 C01 C 0 1 N N N 62.379 15.303 -12.154 5.052 0.364 -1.608 C01 IHE 1 IHE C02 C02 C 0 1 N N N 63.038 12.504 -12.793 6.167 -0.514 0.818 C02 IHE 2 IHE N03 N03 N 0 1 N N N 62.363 13.403 -13.789 6.699 -1.031 -0.448 N03 IHE 3 IHE C04 C04 C 0 1 N N N 61.522 14.463 -13.123 6.537 0.034 -1.445 C04 IHE 4 IHE C05 C05 C 0 1 N N N 63.908 13.328 -11.823 4.683 -0.184 0.656 C05 IHE 5 IHE N06 N06 N 0 1 N N N 63.076 14.398 -11.158 4.520 0.881 -0.341 N06 IHE 6 IHE C15 C15 C 0 1 N N N 61.539 12.588 -14.724 8.144 -1.213 -0.256 C15 IHE 7 IHE C16 C16 C 0 1 N N N 63.940 15.220 -10.207 3.075 1.062 -0.534 C16 IHE 8 IHE C17 C17 C 0 1 N N N 64.446 14.417 -8.963 2.415 1.361 0.814 C17 IHE 9 IHE N18 N18 N 0 1 Y N N 63.314 13.757 -8.291 0.974 1.542 0.622 N18 IHE 10 IHE C19 C19 C 0 1 Y N N 62.950 12.407 -8.373 0.326 2.727 0.449 C19 IHE 11 IHE N20 N20 N 0 1 Y N N 61.885 12.133 -7.678 -0.952 2.521 0.308 N20 IHE 12 IHE C21 C21 C 0 1 Y N N 62.401 14.343 -7.461 0.028 0.547 0.578 C21 IHE 13 IHE N22 N22 N 0 1 Y N N 62.304 15.648 -7.042 0.055 -0.774 0.691 N22 IHE 14 IHE C23 C23 C 0 1 Y N N 61.246 15.917 -6.217 -1.064 -1.480 0.608 C23 IHE 15 IHE N24 N24 N 0 1 Y N N 60.355 14.962 -5.856 -2.250 -0.911 0.418 N24 IHE 16 IHE C25 C25 C 0 1 Y N N 60.496 13.696 -6.300 -2.368 0.405 0.300 C25 IHE 17 IHE C26 C26 C 0 1 Y N N 61.545 13.359 -7.108 -1.206 1.194 0.381 C26 IHE 18 IHE N28 N28 N 0 1 N N N 59.556 12.703 -5.951 -3.607 0.988 0.101 N28 IHE 19 IHE C29 C29 C 0 1 N N N 58.359 12.858 -5.170 -4.807 0.151 0.019 C29 IHE 20 IHE C30 C30 C 0 1 N N N 57.740 11.541 -4.681 -6.032 0.975 0.419 C30 IHE 21 IHE C31 C31 C 0 1 N N N 56.442 11.776 -3.870 -7.285 0.101 0.333 C31 IHE 22 IHE C32 C32 C 0 1 N N N 55.407 12.580 -4.701 -7.457 -0.405 -1.100 C32 IHE 23 IHE C33 C33 C 0 1 N N N 55.989 13.920 -5.239 -6.231 -1.229 -1.500 C33 IHE 24 IHE C34 C34 C 0 1 N N N 57.320 13.697 -5.971 -4.978 -0.355 -1.415 C34 IHE 25 IHE N35 N35 N 0 1 N N N 61.938 18.154 -5.935 -0.934 -4.035 0.826 N35 IHE 26 IHE C27 C27 C 0 1 N N N 61.044 17.296 -5.696 -0.992 -2.905 0.730 C27 IHE 27 IHE H011 1H01 H 0 0 N N N 63.098 15.960 -12.695 4.931 1.117 -2.387 H011 IHE 28 IHE H012 2H01 H 0 0 N N N 61.781 16.097 -11.649 4.509 -0.538 -1.889 H012 IHE 29 IHE H021 1H02 H 0 0 N N N 62.304 11.863 -12.249 6.288 -1.267 1.597 H021 IHE 30 IHE H022 2H02 H 0 0 N N N 63.624 11.698 -13.293 6.710 0.388 1.099 H022 IHE 31 IHE H041 1H04 H 0 0 N N N 60.630 14.026 -12.615 7.072 0.924 -1.116 H041 IHE 32 IHE H042 2H04 H 0 0 N N N 60.993 15.101 -13.868 6.941 -0.299 -2.401 H042 IHE 33 IHE H051 1H05 H 0 0 N N N 64.428 12.681 -11.078 4.278 0.149 1.611 H051 IHE 34 IHE H052 2H05 H 0 0 N N N 64.806 13.752 -12.327 4.147 -1.074 0.326 H052 IHE 35 IHE H151 1H15 H 0 0 N N N 61.037 13.255 -15.463 8.584 -0.280 0.098 H151 IHE 36 IHE H152 2H15 H 0 0 N N N 62.135 11.786 -15.218 8.317 -1.998 0.480 H152 IHE 37 IHE H153 3H15 H 0 0 N N N 60.811 11.938 -14.184 8.604 -1.495 -1.203 H153 IHE 38 IHE H161 1H16 H 0 0 N N N 64.796 15.680 -10.752 2.901 1.895 -1.216 H161 IHE 39 IHE H162 2H16 H 0 0 N N N 63.403 16.143 -9.887 2.647 0.152 -0.954 H162 IHE 40 IHE H171 1H17 H 0 0 N N N 65.250 13.693 -9.232 2.589 0.529 1.496 H171 IHE 41 IHE H172 2H17 H 0 0 N N N 65.030 15.057 -8.262 2.842 2.271 1.234 H172 IHE 42 IHE H19 H19 H 0 1 N N N 63.465 11.616 -8.944 0.802 3.696 0.432 H19 IHE 43 IHE H28 H28 H 0 1 N N N 60.090 11.962 -5.496 -3.682 1.952 0.016 H28 IHE 44 IHE H29 H29 H 0 1 N N N 58.658 13.395 -4.239 -4.704 -0.698 0.694 H29 IHE 45 IHE H301 1H30 H 0 0 N N N 57.566 10.836 -5.527 -5.910 1.336 1.440 H301 IHE 46 IHE H302 2H30 H 0 0 N N N 58.476 10.938 -4.099 -6.135 1.824 -0.256 H302 IHE 47 IHE H311 1H31 H 0 0 N N N 56.012 10.818 -3.493 -7.182 -0.749 1.009 H311 IHE 48 IHE H312 2H31 H 0 0 N N N 56.651 12.264 -2.889 -8.158 0.688 0.618 H312 IHE 49 IHE H321 1H32 H 0 0 N N N 54.989 11.961 -5.529 -8.349 -1.028 -1.161 H321 IHE 50 IHE H322 2H32 H 0 0 N N N 54.471 12.753 -4.119 -7.559 0.444 -1.776 H322 IHE 51 IHE H331 1H33 H 0 0 N N N 55.253 14.456 -5.882 -6.128 -2.079 -0.825 H331 IHE 52 IHE H332 2H33 H 0 0 N N N 56.090 14.677 -4.426 -6.353 -1.590 -2.522 H332 IHE 53 IHE H341 1H34 H 0 0 N N N 57.762 14.672 -6.280 -5.081 0.494 -2.090 H341 IHE 54 IHE H342 2H34 H 0 0 N N N 57.141 13.242 -6.973 -4.105 -0.942 -1.700 H342 IHE 55 # # 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 IHE C01 C04 SING N N 1 IHE C01 N06 SING N N 2 IHE C01 H011 SING N N 3 IHE C01 H012 SING N N 4 IHE C02 N03 SING N N 5 IHE C02 C05 SING N N 6 IHE C02 H021 SING N N 7 IHE C02 H022 SING N N 8 IHE N03 C04 SING N N 9 IHE N03 C15 SING N N 10 IHE C04 H041 SING N N 11 IHE C04 H042 SING N N 12 IHE C05 N06 SING N N 13 IHE C05 H051 SING N N 14 IHE C05 H052 SING N N 15 IHE N06 C16 SING N N 16 IHE C15 H151 SING N N 17 IHE C15 H152 SING N N 18 IHE C15 H153 SING N N 19 IHE C16 C17 SING N N 20 IHE C16 H161 SING N N 21 IHE C16 H162 SING N N 22 IHE C17 N18 SING N N 23 IHE C17 H171 SING N N 24 IHE C17 H172 SING N N 25 IHE N18 C19 SING Y N 26 IHE N18 C21 SING Y N 27 IHE C19 N20 DOUB Y N 28 IHE C19 H19 SING N N 29 IHE N20 C26 SING Y N 30 IHE C21 N22 DOUB Y N 31 IHE C21 C26 SING Y N 32 IHE N22 C23 SING Y N 33 IHE C23 N24 DOUB Y N 34 IHE C23 C27 SING N N 35 IHE N24 C25 SING Y N 36 IHE C25 C26 DOUB Y N 37 IHE C25 N28 SING N N 38 IHE N28 C29 SING N N 39 IHE N28 H28 SING N N 40 IHE C29 C30 SING N N 41 IHE C29 C34 SING N N 42 IHE C29 H29 SING N N 43 IHE C30 C31 SING N N 44 IHE C30 H301 SING N N 45 IHE C30 H302 SING N N 46 IHE C31 C32 SING N N 47 IHE C31 H311 SING N N 48 IHE C31 H312 SING N N 49 IHE C32 C33 SING N N 50 IHE C32 H321 SING N N 51 IHE C32 H322 SING N N 52 IHE C33 C34 SING N N 53 IHE C33 H331 SING N N 54 IHE C33 H332 SING N N 55 IHE C34 H341 SING N N 56 IHE C34 H342 SING N N 57 IHE N35 C27 TRIP N N 58 # # 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 IHE SMILES ACDLabs 10.04 "N#Cc2nc1n(cnc1c(n2)NC3CCCCC3)CCN4CCN(CC4)C" IHE SMILES_CANONICAL CACTVS 3.341 "CN1CCN(CC1)CCn2cnc3c(NC4CCCCC4)nc(nc23)C#N" IHE SMILES CACTVS 3.341 "CN1CCN(CC1)CCn2cnc3c(NC4CCCCC4)nc(nc23)C#N" IHE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN1CCN(CC1)CCn2cnc3c2nc(nc3NC4CCCCC4)C#N" IHE SMILES "OpenEye OEToolkits" 1.5.0 "CN1CCN(CC1)CCn2cnc3c2nc(nc3NC4CCCCC4)C#N" IHE InChI InChI 1.03 "InChI=1S/C19H28N8/c1-25-7-9-26(10-8-25)11-12-27-14-21-17-18(22-15-5-3-2-4-6-15)23-16(13-20)24-19(17)27/h14-15H,2-12H2,1H3,(H,22,23,24)" IHE InChIKey InChI 1.03 OGODDSLNRULSMM-UHFFFAOYSA-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 IHE "SYSTEMATIC NAME" ACDLabs 10.04 "6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)ethyl]-9H-purine-2-carbonitrile" IHE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)ethyl]purine-2-carbonitrile" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IHE "Create component" 2004-08-18 RCSB IHE "Modify descriptor" 2011-06-04 RCSB IHE "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id IHE _pdbx_chem_comp_synonyms.name NVP-ABE854 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##