BioLiP

PDB

BioLiP

PDB CCD ID:

A1BCC

Number of entries in BioLiP:

Chemical formula:

C10 H14 N4 O

InChI:

InChI=1S/C10H14N4O/c1-10(2,5-15)14-9-7-3-4-11-8(7)12-6-13-9/h3-4,6,15H,5H2,1-2H3,(H2,11,12,13,14)

InChIKey:

KMRBIQNMECSXEV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CC(C)(CO)Nc1c2cc[nH]c2ncn1
ACDLabs 14.52	CC(C)(CO)Nc1ncnc2[NH]ccc21
CACTVS 3.385	CC(C)(CO)Nc1ncnc2[nH]ccc12

Name:

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