BioLiP

PDB

BioLiP

PDB CCD ID:

WP2

Number of entries in BioLiP:

Chemical formula:

C18 H16 F2 N2 O2 S

InChI:

InChI=1S/C18H16F2N2O2S/c1-11-5-8-25-16(11)15-9-18(24-21-15)6-7-22(17(18)23)10-12-13(19)3-2-4-14(12)20/h2-5,8H,6-7,9-10H2,1H3/t18-/m0/s1

InChIKey:

LDAZTXWVKWXAJU-SFHVURJKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccsc1C2=NO[C@]3(C2)CCN(C3=O)Cc4c(cccc4F)F
CACTVS 3.385	Cc1ccsc1C2=NO[C@@]3(CCN(Cc4c(F)cccc4F)C3=O)C2
CACTVS 3.385	Cc1ccsc1C2=NO[C]3(CCN(Cc4c(F)cccc4F)C3=O)C2
OpenEye OEToolkits 2.0.7	Cc1ccsc1C2=NOC3(C2)CCN(C3=O)Cc4c(cccc4F)F

Name:

(5~{S})-7-[[2,6-bis(fluoranyl)phenyl]methyl]-3-(3-methylthiophen-2-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-6-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).