BioLiP

PDB

BioLiP

PDB CCD ID:

A1AJW

Number of entries in BioLiP:

Chemical formula:

C11 H16 N4 O

InChI:

InChI=1S/C11H16N4O/c1-7(2)9(5-16)15-11-8-3-4-12-10(8)13-6-14-11/h3-4,6-7,9,16H,5H2,1-2H3,(H2,12,13,14,15)/t9-/m0/s1

InChIKey:

UQNGWKIAUTZMKI-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)C(CO)Nc1c2cc[nH]c2ncn1
OpenEye OEToolkits 2.0.7	CC(C)[C@H](CO)Nc1c2cc[nH]c2ncn1
CACTVS 3.385	CC(C)[CH](CO)Nc1ncnc2[nH]ccc12
CACTVS 3.385	CC(C)[C@H](CO)Nc1ncnc2[nH]ccc12
ACDLabs 12.01	CC(C)C(CO)Nc1ncnc2[NH]ccc21

Name:

(2R)-3-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).