BioLiP

PDB

BioLiP

PDB CCD ID:

A1L2E

Number of entries in BioLiP:

Chemical formula:

C17 H13 N O4

InChI:

InChI=1S/C17H13NO4/c19-17-9-8-15(22-17)10-14-7-6-13(11-16(14)18(20)21)12-4-2-1-3-5-12/h1-9,11,15H,10H2/t15-/m1/s1

InChIKey:

RCYKWQHJOBNQFZ-OAHLLOKOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2ccc(c(c2)N(=O)=O)C[C@H]3C=CC(=O)O3
CACTVS 3.385	O=C1O[CH](Cc2ccc(cc2[N](=O)=O)c3ccccc3)C=C1
CACTVS 3.385	O=C1O[C@@H](Cc2ccc(cc2[N](=O)=O)c3ccccc3)C=C1
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2ccc(c(c2)N(=O)=O)CC3C=CC(=O)O3

Name:

(2~{S})-2-[(2-nitro-4-phenyl-phenyl)methyl]-2~{H}-furan-5-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).