BioLiP

PDB

BioLiP

PDB CCD ID:

XBA

Number of entries in BioLiP:

Chemical formula:

C19 H23 F N2 O3 S

InChI:

InChI=1S/C19H23FN2O3S/c20-15-7-13(25-9-11-1-2-11)8-16-18(15)19(24)22-17(21-16)10-26-14-5-3-12(23)4-6-14/h7-8,11-12,14,23H,1-6,9-10H2,(H,21,22,24)/t12-,14-

InChIKey:

NKZDEFKPZSLQRF-MQMHXKEQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c(cc(c2c1N=C(NC2=O)CSC3CCC(CC3)O)F)OCC4CC4
ACDLabs 12.01	C1CC(CCC1SCC3=Nc2cc(cc(c2C(N3)=O)F)OCC4CC4)O
CACTVS 3.385	O[CH]1CC[CH](CC1)SCC2=Nc3cc(OCC4CC4)cc(F)c3C(=O)N2
CACTVS 3.385	O[C@@H]1CC[C@H](CC1)SCC2=Nc3cc(OCC4CC4)cc(F)c3C(=O)N2

Name:

7-(cyclopropylmethoxy)-5-fluoro-2-{[(trans-4-hydroxycyclohexyl)sulfanyl]methyl}quinazolin-4(3H)-one

ChEMBL:

CHEMBL5179405

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).