BioLiP

PDB

BioLiP

PDB CCD ID:

A1A86

Number of entries in BioLiP:

Chemical formula:

C13 H20 N4 O

InChI:

InChI=1S/C13H20N4O/c1-13(2,3)6-9(7-18)17-12-10-4-5-14-11(10)15-8-16-12/h4-5,8-9,18H,6-7H2,1-3H3,(H2,14,15,16,17)/t9-/m0/s1

InChIKey:

VNBBVLLBKKRQPG-VIFPVBQESA-N

SMILES:

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

Name:

(2S)-4,4-dimethyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pentan-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).