BioLiP

PDB

BioLiP

PDB CCD ID:

FIJ

Number of entries in BioLiP:

Chemical formula:

C18 H18 Cl2 O4

InChI:

InChI=1S/C18H18Cl2O4/c1-17(2)8-18(3,9-4-11(19)14(22)6-13(9)21)24-16-7-15(23)12(20)5-10(16)17/h4-7,21-23H,8H2,1-3H3/t18-/m0/s1

InChIKey:

VSHLILKLIDPGCI-SFHVURJKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	CC1(CC(Oc2c1cc(c(c2)O)Cl)(C)c3cc(c(cc3O)O)Cl)C
CACTVS 3.385	CC1(C)C[C@](C)(Oc2cc(O)c(Cl)cc12)c3cc(Cl)c(O)cc3O
OpenEye OEToolkits 2.0.4	C[C@]1(CC(c2cc(c(cc2O1)O)Cl)(C)C)c3cc(c(cc3O)O)Cl
CACTVS 3.385	CC1(C)C[C](C)(Oc2cc(O)c(Cl)cc12)c3cc(Cl)c(O)cc3O

Name:

4-chloranyl-6-[(2~{S})-6-chloranyl-2,4,4-trimethyl-7-oxidanyl-3~{H}-chromen-2-yl]benzene-1,3-diol

ZINC:

ZINC000001440847

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).