BioLiP

PDB

BioLiP

PDB CCD ID:

GR2

Number of entries in BioLiP:

Chemical formula:

C17 H14 O5

InChI:

InChI=1S/C17H14O5/c1-9-6-14(21-16(9)18)20-8-13-12-7-10-4-2-3-5-11(10)15(12)22-17(13)19/h2-6,8,12,14-15H,7H2,1H3/b13-8+/t12-,14-,15-/m1/s1

InChIKey:

XHSDUVBUZOUAOQ-WJQMYRPNSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1=C[CH](OC=C2[CH]3Cc4ccccc4[CH]3OC2=O)OC1=O
CACTVS 3.385	CC1=C[C@H](O\C=C2/[C@H]3Cc4ccccc4[C@H]3OC2=O)OC1=O
OpenEye OEToolkits 1.9.2	CC1=CC(OC1=O)OC=C2C3Cc4ccccc4C3OC2=O
OpenEye OEToolkits 1.9.2	CC1=C[C@@H](OC1=O)O/C=C/2\[C@H]3Cc4ccccc4[C@H]3OC2=O
ACDLabs 12.01	c12CC3C(c1cccc2)OC(=O)C3=[C@H]OC4C=C(C)C(=O)O4

Name:

(3E,3aR,8bS)-3-({[(2R)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]oxy}methylidene)-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]furan-2-one

ChEMBL:

CHEMBL2270922

ZINC:

ZINC000034499772

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).