Structure of PDB 9foy Chain A Binding Site BS04 |
| >9foy Chain A (length=730) Species: 83332 (Mycobacterium tuberculosis H37Rv)
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ALVRRKGLPGKLADCRSTDPRKSELYVVEGDSAGGSAKSGRDSMFQAILP
LRGKIINVEKARIDRVLKNTEVQAIITALGTGIHDEFDIGKLRYHKIVLM
ADADVDGQHISTLLLTLLFRFMRPLIENGHVFLAQPPLYKLKWQRSDPEF
AYSDRERDGLLEAGLKAGKKINKEDGIQRYKGLGEMDAKELWETTMDPSV
RVLRQVTLDDAAAADELFSILMGEDVDARRSFITRNAKDVRFLRIEPVDI
EQEMQRSYIDYAMSVIVGRALPEVRDGLKPVHRRVLYAMFDSGFRPDRSH
AKSARSVAETMGNYHPHGDASIYDSLVRMAQPWSLRYPLVDGQGNFGSPG
NDPPAAMRYTEARLTPLAMEMLREIDEETVDFIPNYDGRVQEPTVLPSRF
PNLLANGSGGIAVGMATNIPPHNLRELADAVFWALENHDADEEETLAAVM
GRVKGPDFPTAGLIVGSQGTADAYKTGRGSIRMRGVVEVEEDSRGRTSLV
ITELPYQVNHDNFITSIAEQVRDGKLAGISNIEDQSSDRVGLRIVIEIKR
DAVAKVVINNLYKHTQLQTSFGANMLAIVDGVPRTLRLDQLIRYYVDHQL
DVIVRRTTYRLRKANERAHILRGLVKALDALDEVIALIRASETVDIARAG
LIELLDIDEIQAQAILDMQLRRLAALERQRIIDDLAKIEAEIADLEDILA
KPERQRGIVRDELAEIVDRHGDDRRTRIIA |
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| Ligand ID | A1ID8 |
| InChI | InChI=1S/C24H26BrF2N3O2/c1-32-22-7-6-20-24(30-22)17(8-9-28-20)21(31)12-14-2-4-16(5-3-14)29-13-15-10-18(26)23(25)19(27)11-15/h6-11,14,16,21,29,31H,2-5,12-13H2,1H3/t14-,16-,21-/m0/s1 |
| InChIKey | RCLQISQKEHCDJQ-HTZUNMPGSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | COc1ccc2c(n1)c(ccn2)C(CC3CCC(CC3)NCc4cc(c(c(c4)F)Br)F)O | | CACTVS 3.385 | COc1ccc2nccc([C@@H](O)C[C@@H]3CC[C@H](CC3)NCc4cc(F)c(Br)c(F)c4)c2n1 | | OpenEye OEToolkits 2.0.7 | COc1ccc2c(n1)c(ccn2)[C@H](CC3CCC(CC3)NCc4cc(c(c(c4)F)Br)F)O | | CACTVS 3.385 | COc1ccc2nccc([CH](O)C[CH]3CC[CH](CC3)NCc4cc(F)c(Br)c(F)c4)c2n1 |
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| Formula | C24 H26 Br F2 N3 O2 |
| Name | (1~{S})-2-[4-[[4-bromanyl-3,5-bis(fluoranyl)phenyl]methylamino]cyclohexyl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 9foy Chain H Residue 2101
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