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BioLiP

PDB CCD ID: W2Q
Number of entries in BioLiP: 6
Chemical formula: C24 H26 O4
InChI: InChI=1S/C24H26O4/c1-14-4-10-19(15-5-6-15)22(21(14)23(24(25)26)28-18-8-9-18)17-7-11-20-16(13-17)3-2-12-27-20/h4,7,10-11,13,15,18,23H,2-3,5-6,8-9,12H2,1H3,(H,25,26)/t23-/m0/s1
InChIKey: IJYFYODKNOUTEK-QHCPKHFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3)c1[C@H](OC5CC5)C(O)=O
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1C(C(=O)O)OC2CC2)c3ccc4c(c3)CCCO4)C5CC5
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1[C@@H](C(=O)O)OC2CC2)c3ccc4c(c3)CCCO4)C5CC5
CACTVS 3.385Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3)c1[CH](OC5CC5)C(O)=O
Name:(2~{S})-2-[3-cyclopropyl-2-(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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