BioLiP

PDB

BioLiP

PDB CCD ID:

A1BAS

Number of entries in BioLiP:

Chemical formula:

C11 H16 N4 O

InChI:

InChI=1S/C11H16N4O/c1-7-4-12-9-8(7)10(15-6-14-9)13-5-11(2,3)16/h4,6,16H,5H2,1-3H3,(H2,12,13,14,15)

InChIKey:

AVRAWXAQCKCPRB-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	CC(C)(O)CNc1ncnc2[NH]cc(C)c21
OpenEye OEToolkits 3.1.0.0	Cc1c[nH]c2c1c(ncn2)NCC(C)(C)O
CACTVS 3.385	Cc1c[nH]c2ncnc(NCC(C)(C)O)c12

Name:

2-methyl-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-2-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).