Structure of PDB 6h7f Chain C Binding Site BS01 |
| >6h7f Chain C (length=671) Species: 470 (Acinetobacter baumannii)
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DTYAGGQVATSSNVGFLGSKKFLDTPFNTISYTDKYIEDKQAKDITEVIA
ATDPSIYTNGASGGWSENYYIRGYASSTNDMSMNGLFGITPFYRTSPEMF
GRVEVLKGPSALLNGMPPAGSVGGTVNLVTKYAADEPFARLTTTYMSDAQ
FGGHVDVGRRFGENKEFGVRINGMYRDGDAAVNDQSKESRLFSLGLDWQG
ENARVFVDAYDALDHVDGVTRGVNVSTAVGIPKPPKADTLLSPDWGSVET
KDKGAMIRGEYDFSDQLMAYAAYGQSTTEYKYNGASAGTITSSTGTLSST
LGQLAFDVDKKSADAGFKGKFETGSVKHQWVANATYYNHTQDDYGYRIIP
GFSDPVITNIYDPNPNWGPKPEFTPPFLFHSTLSTSSFGLADTLSFAQDK
VQLTLGLRHQTVKATSSVNTLPENAKSATTPGVALLIKATDKISVYANYI
EGLTKGDQAPATASNPGEIFPPQKTKQQELGLKVDLGTFAHTLSAFEITK
PSSYLDPSKLVNNLPTFVSDGEQRNRGIEWSFFGSPIEHVRLMGGFTYLD
PELTKTKSGGNDGHTAVAVPKNQAKLGAEWDTQVAQGTLTLSGNINAVSK
QYINAENTLSVPGRTLLDVGARYSTKVEDHPVTFRANIYNLTNKAYWAQP
QLTNLALGAPRTYMLSVSYDF |
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| Ligand ID | FV8 |
| InChI | InChI=1S/C16H18N4O5/c1-9-13(16(23)20(24)6-5-10-7-17-8-18-10)19-15(25-9)11-3-2-4-12(21)14(11)22/h2-4,7-9,13,21-22,24H,5-6H2,1H3,(H,17,18)/t9-,13+/m1/s1 |
| InChIKey | FCWIGDCVHNNXFS-RNCFNFMXSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.6 | C[C@@H]1[C@H](N=C(O1)c2cccc(c2O)O)C(=O)N(CCc3c[nH]cn3)O | | OpenEye OEToolkits 2.0.6 | CC1C(N=C(O1)c2cccc(c2O)O)C(=O)N(CCc3c[nH]cn3)O | | CACTVS 3.385 | C[C@H]1OC(=N[C@@H]1C(=O)N(O)CCc2c[nH]cn2)c3cccc(O)c3O | | CACTVS 3.385 | C[CH]1OC(=N[CH]1C(=O)N(O)CCc2c[nH]cn2)c3cccc(O)c3O |
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| Formula | C16 H18 N4 O5 |
| Name | (4~{S},5~{R})-2-[2,3-bis(oxidanyl)phenyl]-~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]-5-methyl-~{N}-oxidanyl-4,5-dihydro-1,3-oxazole-4-carboxamide |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 6h7f Chain C Residue 802
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