BioLiP

PDB

BioLiP

PDB CCD ID:

A1ALY

Number of entries in BioLiP:

Chemical formula:

C11 H14 F2 N4

InChI:

InChI=1S/C11H14F2N4/c1-6(2)8(9(12)13)17-11-7-3-4-14-10(7)15-5-16-11/h3-6,8-9H,1-2H3,(H2,14,15,16,17)/t8-/m1/s1

InChIKey:

GXLCUYJXVMTDDX-MRVPVSSYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)[C@H](C(F)F)Nc1c2cc[nH]c2ncn1
OpenEye OEToolkits 2.0.7	CC(C)C(C(F)F)Nc1c2cc[nH]c2ncn1
CACTVS 3.385	CC(C)[C@@H](Nc1ncnc2[nH]ccc12)C(F)F
ACDLabs 12.01	CC(C)C(Nc1ncnc2[NH]ccc21)C(F)F
CACTVS 3.385	CC(C)[CH](Nc1ncnc2[nH]ccc12)C(F)F

Name:

N-[(2R)-1,1-difluoro-3-methylbutan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

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).