BioLiP

PDB

BioLiP

PDB CCD ID:

9RQ

Number of entries in BioLiP:

Chemical formula:

C18 H17 O8 P S

InChI:

InChI=1S/C18H17O8PS/c1-12(13-5-3-2-4-6-13)27(20,21)26-15-7-8-16-14(11-28(22,23)24)9-18(19)25-17(16)10-15/h2-10,12H,11H2,1H3,(H,20,21)(H,22,23,24)/t12-/m0/s1

InChIKey:

HLYLTMSHSJKDCP-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(c1ccccc1)P(=O)(O)Oc2ccc3c(c2)OC(=O)C=C3CS(=O)(=O)O
CACTVS 3.385	C[CH](c1ccccc1)[P](O)(=O)Oc2ccc3C(=CC(=O)Oc3c2)C[S](O)(=O)=O
OpenEye OEToolkits 2.0.6	C[C@@H](c1ccccc1)P(=O)(O)Oc2ccc3c(c2)OC(=O)C=C3CS(=O)(=O)O
CACTVS 3.385	C[C@@H](c1ccccc1)[P](O)(=O)Oc2ccc3C(=CC(=O)Oc3c2)C[S](O)(=O)=O

Name:

[2-oxidanylidene-7-[oxidanyl-[(1~{S})-1-phenylethyl]phosphoryl]oxy-chromen-4-yl]methanesulfonic acid

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).