BioLiP

PDB

BioLiP

PDB CCD ID:

5YF

Number of entries in BioLiP:

Chemical formula:

C18 H17 F N2 O3 S

InChI:

InChI=1S/C18H17FN2O3S/c1-10-17(15-6-11(15)8-22)21-16(23)7-13(20-18(21)25-10)9-24-14-4-2-12(19)3-5-14/h2-5,7,11,15,22H,6,8-9H2,1H3/t11-,15+/m1/s1

InChIKey:

CJDCZVBFZVDWJU-ABAIWWIYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	CC1=C(N2C(=O)C=C(N=C2S1)COc3ccc(cc3)F)C4CC4CO
CACTVS 3.385	CC1=C([CH]2C[CH]2CO)N3C(=O)C=C(COc4ccc(F)cc4)N=C3S1
CACTVS 3.385	CC1=C([C@H]2C[C@@H]2CO)N3C(=O)C=C(COc4ccc(F)cc4)N=C3S1
OpenEye OEToolkits 2.0.4	CC1=C(N2C(=O)C=C(N=C2S1)COc3ccc(cc3)F)[C@H]4C[C@@H]4CO

Name:

7-[(4-fluoranylphenoxy)methyl]-3-[(1~{S},2~{S})-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

ZINC:

ZINC000584905174

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).