BioLiP

PDB

BioLiP

PDB CCD ID:

VXY

Number of entries in BioLiP:

Chemical formula:

C20 H25 F3 N8 O4

InChI:

InChI=1S/C20H25F3N8O4/c21-13(22)9-35-19(33)31-2-1-20(10-31,11-32)29-16-14(23)15(12-7-25-17(24)26-8-12)27-18(28-16)30-3-5-34-6-4-30/h7-8,13,32H,1-6,9-11H2,(H2,24,25,26)(H,27,28,29)/t20-/m0/s1

InChIKey:

RTOREZYNLPQUKM-FQEVSTJZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c(cnc(n1)N)c2c(c(nc(n2)N3CCOCC3)NC4(CCN(C4)C(=O)OCC(F)F)CO)F
OpenEye OEToolkits 2.0.7	c1c(cnc(n1)N)c2c(c(nc(n2)N3CCOCC3)N[C@]4(CCN(C4)C(=O)OCC(F)F)CO)F
CACTVS 3.385	Nc1ncc(cn1)c2nc(nc(N[C]3(CO)CCN(C3)C(=O)OCC(F)F)c2F)N4CCOCC4
CACTVS 3.385	Nc1ncc(cn1)c2nc(nc(N[C@@]3(CO)CCN(C3)C(=O)OCC(F)F)c2F)N4CCOCC4
ACDLabs 12.01	c1c(cnc(n1)N)c3c(c(nc(N2CCOCC2)n3)NC4(CCN(C(OCC(F)F)=O)C4)CO)F

Name:

2,2-difluoroethyl (3S)-3-{[2'-amino-5-fluoro-2-(morpholin-4-yl)[4,5'-bipyrimidin]-6-yl]amino}-3-(hydroxymethyl)pyrrolidine-1-carboxylate

ChEMBL:

CHEMBL4756555

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).