BioLiP

PDB

BioLiP

PDB CCD ID:

A1IWG

Number of entries in BioLiP:

Chemical formula:

C14 H11 F N2 O5

InChI:

InChI=1S/C14H11FN2O5/c15-9-4-7-6(3-8(9)14(21)22)5-17(13(7)20)10-1-2-11(18)16-12(10)19/h3-4,10H,1-2,5H2,(H,21,22)(H,16,18,19)/t10-/m0/s1

InChIKey:

OBCYSDKGKQWABZ-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c2c(cc(c1C(=O)O)F)C(=O)N(C2)[C@H]3CCC(=O)NC3=O
OpenEye OEToolkits 2.0.7	c1c2c(cc(c1C(=O)O)F)C(=O)N(C2)C3CCC(=O)NC3=O
CACTVS 3.385	OC(=O)c1cc2CN([C@H]3CCC(=O)NC3=O)C(=O)c2cc1F
CACTVS 3.385	OC(=O)c1cc2CN([CH]3CCC(=O)NC3=O)C(=O)c2cc1F

Name:

2-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-6-fluoranyl-1-oxidanylidene-3~{H}-isoindole-5-carboxylic 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).