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BioLiP

PDB CCD ID: RO7
Number of entries in BioLiP: 2
Chemical formula: C24 H23 N O5 S
InChI: InChI=1S/C24H23NO5S/c1-15-19(25-23(30-15)16-6-4-3-5-7-16)10-12-29-20-9-8-17(14-21(28-2)24(26)27)22-18(20)11-13-31-22/h3-9,11,13,21H,10,12,14H2,1-2H3,(H,26,27)/t21-/m0/s1
InChIKey: DAYKLWSKQJBGCS-NRFANRHFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(nc(o1)c2ccccc2)CCOc3ccc(c4c3ccs4)C[C@@H](C(=O)O)OC
ACDLabs 10.04O=C(O)C(OC)Cc4ccc(OCCc1nc(oc1C)c2ccccc2)c3c4scc3
CACTVS 3.341CO[CH](Cc1ccc(OCCc2nc(oc2C)c3ccccc3)c4ccsc14)C(O)=O
OpenEye OEToolkits 1.5.0Cc1c(nc(o1)c2ccccc2)CCOc3ccc(c4c3ccs4)CC(C(=O)O)OC
CACTVS 3.341CO[C@@H](Cc1ccc(OCCc2nc(oc2C)c3ccccc3)c4ccsc14)C(O)=O
Name:(2S)-2-methoxy-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}propanoic acid
ChEMBL: CHEMBL519504
DrugBank: DB08915
ZINC: ZINC000049573657
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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