BioLiP

PDB

BioLiP

PDB CCD ID:

A1L7A

Number of entries in BioLiP:

Chemical formula:

C12 H8 F N O5

InChI:

InChI=1S/C12H8FNO5/c1-2-5-14-8-4-3-7(13)6-9(8)19-12(18,10(14)15)11(16)17/h1,3-4,6,18H,5H2,(H,16,17)/t12-/m1/s1

InChIKey:

WTUVRXLEVFSMKU-GFCCVEGCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)[C@]1(O)Oc2cc(F)ccc2N(CC#C)C1=O
OpenEye OEToolkits 2.0.7	C#CCN1c2ccc(cc2OC(C1=O)(C(=O)O)O)F
CACTVS 3.385	OC(=O)[C]1(O)Oc2cc(F)ccc2N(CC#C)C1=O
OpenEye OEToolkits 2.0.7	C#CCN1c2ccc(cc2O[C@](C1=O)(C(=O)O)O)F

Name:

(2~{R})-7-fluoranyl-2-oxidanyl-3-oxidanylidene-4-prop-2-ynyl-1,4-benzoxazine-2-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).