BioLiP

PDB

BioLiP

PDB CCD ID:

91C

Number of entries in BioLiP:

Chemical formula:

C15 H10 Cl2 O5

InChI:

InChI=1S/C15H10Cl2O5/c16-8-1-6(2-9(17)15(8)21)12-5-11(20)14-10(19)3-7(18)4-13(14)22-12/h1-4,12,18-19,21H,5H2/t12-/m1/s1

InChIKey:

QMQREYZMFZIOBC-GFCCVEGCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c(cc(c(c1Cl)O)Cl)C2CC(=O)c3c(cc(cc3O2)O)O
OpenEye OEToolkits 2.0.7	c1c(cc(c(c1Cl)O)Cl)[C@H]2CC(=O)c3c(cc(cc3O2)O)O
CACTVS 3.385	Oc1cc(O)c2C(=O)C[CH](Oc2c1)c3cc(Cl)c(O)c(Cl)c3
CACTVS 3.385	Oc1cc(O)c2C(=O)C[C@@H](Oc2c1)c3cc(Cl)c(O)c(Cl)c3

Name:

(2~{R})-2-[3,5-bis(chloranyl)-4-oxidanyl-phenyl]-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one

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).