Structure of PDB 8ovd Chain H Binding Site BS14 |
| >8ovd Chain H (length=533) Species: 1772 (Mycolicibacterium smegmatis)
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DFAKLAAAQGDAIDSRYHPSAAVRRQLNKVFPTHWSFLLGEIALYSFIIL
LLTGVWLTLFFDPSMAHVTYDGVYQPLRGVQMSRAYETALDISFEVRGGL
FVRQVHHWAALMFAASIMVHLARIFFTGAFRRPREANWVIGSLLLILAMF
EGFFGYSLPDDLLSGTGIRAALSGITMGIPVIGTWMHWALFGGDFPGEIL
IPRLYALHILLIPGIILALIGAHLALVWFQKHTQFPGPGRTETNVVGVRV
MPVFAVKSGAFFAMITGVLGLMGGLLTINPIWNLGPYKPSQVSAGSQPDF
YMMWTDGLIRLWPAWEFYPFGHTIPQGVWVAVGMGLVFALLIAYPFIEKK
VTGDDAHHNLLQRPRDVPVRTAIGSMAIALYLLLTFACMNDIIALKFHIS
LNATTWIGRIGMVVLPAIVYFVAYRWAISLQRSDREVLEHGVETGIIKRL
PHGAYVELHQPLGPVDEHGHPIPLEYAGAPLPKRMNKLGSGGAPGTGSFL
FPDPAVEHEALTEAAHASEHKSLTALKEHQDRI |
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| Ligand ID | 9XX |
| InChI | InChI=1S/C38H74O4/c1-5-7-9-11-13-14-15-16-17-18-19-24-28-32-37(39)41-34-36(4)42-38(40)33-29-25-21-20-23-27-31-35(3)30-26-22-12-10-8-6-2/h35-36H,5-34H2,1-4H3/t35-,36-/m0/s1 |
| InChIKey | LWLNRPPCJIGPLI-ZPGRZCPFSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | CCCCCCCCCCCCCCCC(=O)OC[CH](C)OC(=O)CCCCCCCC[CH](C)CCCCCCCC | | OpenEye OEToolkits 2.0.6 | CCCCCCCCCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCCC(C)CCCCCCCC | CACTVS 3.385
OpenEye OEToolkits 2.0.6 | CCCCCCCCCCCCCCCC(=O)OC[C@H](C)OC(=O)CCCCCCCC[C@@H](C)CCCCCCCC | | ACDLabs 12.01 | C(CCC(OC(COC(CCCCCCCCCCCCCCC)=O)C)=O)CCCCCC(CCCCCCCC)C |
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| Formula | C38 H74 O4 |
| Name | (2S)-1-(hexadecanoyloxy)propan-2-yl (10S)-10-methyloctadecanoate;
(S)-1-(palmitoyloxy)propan-2-yl (S)-10-methyloctadecanoate |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8ovd Chain c Residue 302
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