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BioLiP

PDB CCD ID: U5S
Number of entries in BioLiP: 6
Chemical formula: C25 H27 F O4
InChI: InChI=1S/C25H27FO4/c1-13-5-10-18(15-6-7-15)22(21(13)24(25(27)28)30-16-8-9-16)19-12-20(26)23-17(14(19)2)4-3-11-29-23/h5,10,12,15-16,24H,3-4,6-9,11H2,1-2H3,(H,27,28)/t24-/m0/s1
InChIKey: TZYJXTQEMZMKAV-DEOSSOPVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(C2CC2)c(c3cc(F)c4OCCCc4c3C)c1[C@H](OC5CC5)C(O)=O
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1C(C(=O)O)OC2CC2)c3cc(c4c(c3C)CCCO4)F)C5CC5
CACTVS 3.385Cc1ccc(C2CC2)c(c3cc(F)c4OCCCc4c3C)c1[CH](OC5CC5)C(O)=O
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1[C@@H](C(=O)O)OC2CC2)c3cc(c4c(c3C)CCCO4)F)C5CC5
Name:(2~{S})-2-[3-cyclopropyl-2-(8-fluoranyl-5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)-6-methyl-phenyl]-2-cyclopropyloxy-ethanoic acid
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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