Structure of PDB 2ya8 Chain A Binding Site BS01 |
| >2ya8 Chain A (length=470) Species: 170187 (Streptococcus pneumoniae TIGR4)
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ALTEKTDIFESGRNGNPNKDGIKSYRIPALLKTDKGTLIAGADERRLHSS
DWGDIGMVIRRSEDNGKTWGDRVTITNLRDNPKASDPSIGSPVNIDMVLV
QDPETKRIFSIYDMFPEGKGIFGMSSQKEEAYKKIDGKTYQILYREGEKG
AYTIRENGTVYTPDGKATDYRVVVDPVKPAYSDKGDLYKGDQLLGNIYFT
TNKTSPFRIAKDSYLWMSYSDDDGKTWSAPQDITPMVKADWMKFLGVGPG
TGIVLRNGPHKGRILIPVYTTNNVSHLDGSQSSRVIYSDDHGKTWHAGEA
VNDNRQVDGQKIHSSTMNNRRAQNTESTVVQLNNGDVKLFMRGLTGDLQV
ATSKDGGVTWEKDIKRYPQVKDVYVQMSAIHTMHEGKEYIILSNAGGPKR
ENGMVHLARVEENGELTWLKHNPIQKGEFAYNSLQELGNGEYGILYEHTE
KGQNAYTLSFRKFNWEFLSK |
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| Ligand ID | G39 |
| InChI | InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 |
| InChIKey | NENPYTRHICXVCS-YNEHKIRRSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 1.7.0 | CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)O | | OpenEye OEToolkits 1.7.0 | CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O | | CACTVS 3.370 | CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O | | CACTVS 3.370 | CCC(CC)O[CH]1C=C(C[CH](N)[CH]1NC(C)=O)C(O)=O | | ACDLabs 12.01 | O=C(O)C1=CC(OC(CC)CC)C(NC(=O)C)C(N)C1 |
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| Formula | C14 H24 N2 O4 |
| Name | (3R,4R,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid;
Oseltamivir carboxylate |
| ChEMBL | CHEMBL674 |
| DrugBank | DB02600 |
| ZINC | ZINC000003929509
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| PDB chain | 2ya8 Chain A Residue 1777
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