BioLiP

PDB

BioLiP

PDB CCD ID:

A1BA7

Number of entries in BioLiP:

Chemical formula:

C13 H16 F2 N4 O

InChI:

InChI=1S/C13H16F2N4O/c14-13(15)4-2-12(20,3-5-13)7-17-11-9-1-6-16-10(9)18-8-19-11/h1,6,8,20H,2-5,7H2,(H2,16,17,18,19)

InChIKey:

MVUMOPPOFUGAJA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1c[nH]c2c1c(ncn2)NCC3(CCC(CC3)(F)F)O
CACTVS 3.385	OC1(CCC(F)(F)CC1)CNc2ncnc3[nH]ccc23
ACDLabs 14.52	FC1(F)CCC(O)(CC1)CNc1ncnc2[NH]ccc21

Name:

4,4-difluoro-1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexan-1-ol

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).