BioLiP

PDB

BioLiP

PDB CCD ID:

A1A99

Number of entries in BioLiP:

Chemical formula:

C11 H16 N4 O

InChI:

InChI=1S/C11H16N4O/c1-3-11(2,6-16)15-10-8-4-5-12-9(8)13-7-14-10/h4-5,7,16H,3,6H2,1-2H3,(H2,12,13,14,15)/t11-/m1/s1

InChIKey:

NVFKJHHFCTUHFU-LLVKDONJSA-N

SMILES:

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

Name:

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