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BioLiP

PDB CCD ID: U60
Number of entries in BioLiP: 6
Chemical formula: C25 H28 O4
InChI: InChI=1S/C25H28O4/c1-14-5-10-20(16-6-7-16)23(22(14)24(25(26)27)29-17-8-9-17)19-11-12-21-18(15(19)2)4-3-13-28-21/h5,10-12,16-17,24H,3-4,6-9,13H2,1-2H3,(H,26,27)/t24-/m0/s1
InChIKey: ZNMXSKRQRZHGAE-DEOSSOPVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3C)c1[C@H](OC5CC5)C(O)=O
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1[C@@H](C(=O)O)OC2CC2)c3ccc4c(c3C)CCCO4)C5CC5
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1C(C(=O)O)OC2CC2)c3ccc4c(c3C)CCCO4)C5CC5
CACTVS 3.385Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3C)c1[CH](OC5CC5)C(O)=O
Name:(2S)-2-[3-cyclopropyl-6-methyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)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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