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BioLiP Library

PDB CCD ID: EWR
Number of entries in BioLiP: 3
Chemical formula: C25 H29 N O4 S
InChI: InChI=1S/C25H29NO4S/c1-4-29-24(25(27)28)17-19-6-10-21(11-7-19)30-16-15-26-18(2)5-14-23(26)20-8-12-22(31-3)13-9-20/h5-14,24H,4,15-17H2,1-3H3,(H,27,28)/t24-/m0/s1
InChIKey: MRWFZSLZNUJVQW-DEOSSOPVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCO[CH](Cc1ccc(OCCn2c(C)ccc2c3ccc(SC)cc3)cc1)C(O)=O
OpenEye OEToolkits 2.0.7CCOC(Cc1ccc(cc1)OCCn2c(ccc2c3ccc(cc3)SC)C)C(=O)O
CACTVS 3.385CCO[C@@H](Cc1ccc(OCCn2c(C)ccc2c3ccc(SC)cc3)cc1)C(O)=O
OpenEye OEToolkits 2.0.7CCO[C@@H](Cc1ccc(cc1)OCCn2c(ccc2c3ccc(cc3)SC)C)C(=O)O
Name:(2S)-2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid
ChEMBL: CHEMBL4297530
DrugBank: DB13115
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)(download the PDF file).
  • 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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