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BioLiP

PDB CCD ID: QX7
Number of entries in BioLiP: 0
Chemical formula: C13 H15 F N2 O6 S
InChI: InChI=1S/C13H15FN2O6S/c1-7-3-4-9(23(14,21)22)5-10(7)12(18)15-6-11(13(19)20)16-8(2)17/h3-5,11H,6H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t11-/m0/s1
InChIKey: IIRSGDNKTQCYKZ-NSHDSACASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)N[C@@H](CNC(=O)c1cc(ccc1C)[S](F)(=O)=O)C(O)=O
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C(=O)NC[C@@H](C(=O)O)NC(=O)C)S(=O)(=O)F
CACTVS 3.385CC(=O)N[CH](CNC(=O)c1cc(ccc1C)[S](F)(=O)=O)C(O)=O
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C(=O)NCC(C(=O)O)NC(=O)C)S(=O)(=O)F
ACDLabs 12.01c1c(c(ccc1S(=O)(=O)F)C)C(NCC(C(=O)O)NC(=O)C)=O
Name:N-acetyl-3-{[5-(fluorosulfonyl)-2-methylbenzene-1-carbonyl]amino}-L-alanine
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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