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BioLiP

PDB CCD ID: RCF
Number of entries in BioLiP: 2
Chemical formula: C16 H12 F N O4
InChI: InChI=1S/C16H12FNO4/c1-10(16(19)20)21-12-3-5-13(6-4-12)22-15-7-2-11(9-18)8-14(15)17/h2-8,10H,1H3,(H,19,20)/t10-/m1/s1
InChIKey: ROBSGBGTWRRYSK-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H](Oc1ccc(Oc2ccc(cc2F)C#N)cc1)C(O)=O
CACTVS 3.385C[CH](Oc1ccc(Oc2ccc(cc2F)C#N)cc1)C(O)=O
OpenEye OEToolkits 2.0.7C[C@H](C(=O)O)Oc1ccc(cc1)Oc2ccc(cc2F)C#N
ACDLabs 12.01N#Cc1ccc(c(c1)F)Oc2ccc(OC(C)C(O)=O)cc2
OpenEye OEToolkits 2.0.7CC(C(=O)O)Oc1ccc(cc1)Oc2ccc(cc2F)C#N
Name:(2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoic acid
ZINC: ZINC000034473562
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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