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BioLiP

PDB CCD ID: ZGR
Number of entries in BioLiP: 10
Chemical formula: C18 H24 O6
InChI: InChI=1S/C18H24O6/c1-12(19)6-5-9-14(20)8-4-2-3-7-13-10-15(21)11-16(22)17(13)18(23)24/h3,7,10-12,19,21-22H,2,4-6,8-9H2,1H3,(H,23,24)/b7-3+/t12-/m0/s1
InChIKey: KZABMNZGZHPCFB-QBODLPLBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(CCCC(=O)CCCC=Cc1cc(cc(c1C(=O)O)O)O)O
OpenEye OEToolkits 1.9.2C[C@@H](CCCC(=O)CCC/C=C/c1cc(cc(c1C(=O)O)O)O)O
CACTVS 3.385C[C@H](O)CCCC(=O)CCC\C=C\c1cc(O)cc(O)c1C(O)=O
ACDLabs 12.01c1(C(=O)O)c(O)cc(cc1\C=C\CCCC(=O)CCCC(C)O)O
CACTVS 3.385C[CH](O)CCCC(=O)CCCC=Cc1cc(O)cc(O)c1C(O)=O
Name:2,4-dihydroxy-6-[(1E,10S)-10-hydroxy-6-oxoundec-1-en-1-yl]benzoic acid
ZINC: ZINC000060196162
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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