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BioLiP

PDB CCD ID: D30
Number of entries in BioLiP: 1
Chemical formula: C31 H29 F3 O5 S
InChI: InChI=1S/C31H29F3O5S/c1-2-3-6-17-37-27-18-21(19-38-23-12-10-22(11-13-23)31(32,33)34)9-15-29(27)40-28-16-14-26(39-20-30(35)36)24-7-4-5-8-25(24)28/h9-16,18H,2,4-5,7-8,17,19-20H2,1H3,(H,35,36)
InChIKey: SIHDSSYICQEWRS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCC#CCOc1cc(ccc1Sc2ccc(c3c2CCCC3)OCC(=O)O)COc4ccc(cc4)C(F)(F)F
ACDLabs 10.04FC(F)(F)c4ccc(OCc3ccc(Sc1c2c(c(OCC(=O)O)cc1)CCCC2)c(OCC#CCC)c3)cc4
CACTVS 3.341CCC#CCOc1cc(COc2ccc(cc2)C(F)(F)F)ccc1Sc3ccc(OCC(O)=O)c4CCCCc34
Name:[(4-{[2-(pent-2-yn-1-yloxy)-4-{[4-(trifluoromethyl)phenoxy]methyl}phenyl]sulfanyl}-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetic acid
ChEMBL: CHEMBL501440
ZINC: ZINC000042804868
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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