Structure of PDB 1qmf Chain A Binding Site BS01 |
| >1qmf Chain A (length=559) Species: 1313 (Streptococcus pneumoniae)
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TVPAKRGTIYDRNGVPIAEDATSPNRSYPNGQFASSFIGLAQLHENEDGS
KSLLGTSGMESSLNSILAGTDGIIRTMDGKDVYTTISSPLQSFMETQMDA
FQEKVKGKYMTATLVSAKTGEILATTQRPTFDADTKEGITEDFVWRDILY
QSNYEPGSTMKVMMLAAAIDNNTFPGGEVFNSSELKIADATIRDWDVNEG
LTGGRMMTFSQGFAHSSNVGMTLLEQKMGDATWLDYLNRFKFGVPTRFGL
TDEYAGQLPADNIVNIAQSSFGQGISVTQTQMIRAFTAIANDGVMLEPKF
ISAIYDPNDQTARKSQKEIVGNPVSKDAASLTRTNMVLVGTDPVYGTMYN
HSTGKPTVTVPGQNVALKSGTAQIADEKNGGYLVGLTDYIFSAVSMSPAE
NPDFILYVTVQQPEHYSGIQLGEFANPILERASAMKDSLNLQSPYPMPSV
KDISPGDLAEELRRNLVQPIVVGTGTKIKNSSAEEGKNLAPNQQVLILSD
KAEEVPDMYGWTKETAETLAKWLNIELEFQGSGSTVQKQDVRANTAIKDI
KKITLTLGD |
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| Ligand ID | CES |
| InChI | InChI=1S/C15H17N3O7S/c1-7-6-26-13(17-9(7)14(20)21)11(15(22)23)16-12(19)10(18-24-2)8-4-3-5-25-8/h3-5,11,13,17H,6H2,1-2H3,(H,16,19)(H,20,21)(H,22,23)/b18-10-/t11-,13+/m0/s1 |
| InChIKey | XTOFBDKWRLNHGR-LHLQUDMSSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.5.0 | CC1=C(N[C@H](SC1)[C@@H](C(=O)O)NC(=O)/C(=N\OC)/c2ccco2)C(=O)O | | CACTVS 3.341 | CON=C(C(=O)N[CH]([CH]1NC(=C(C)CS1)C(O)=O)C(O)=O)c2occc2 | | CACTVS 3.341 | CO\N=C(C(=O)N[C@@H]([C@@H]1NC(=C(C)CS1)C(O)=O)C(O)=O)\c2occc2 | | OpenEye OEToolkits 1.5.0 | CC1=C(NC(SC1)C(C(=O)O)NC(=O)C(=NOC)c2ccco2)C(=O)O | | ACDLabs 10.04 | O=C(O)C(NC(=O)/C(=N\OC)c1occc1)C2SCC(=C(N2)C(=O)O)C |
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| Formula | C15 H17 N3 O7 S |
| Name | 2-[CARBOXY-(2-FURAN-2-YL-2-METHOXYIMINO-ACETYLAMINO)-METHYL]-5-METHYL-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID;
CEFUROXIME (INHIBITION FORM) |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000103536170
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| PDB chain | 1qmf Chain A Residue 800
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