BioLiP

PDB

BioLiP

PDB CCD ID:

A1A9Q

Number of entries in BioLiP:

Chemical formula:

C11 H17 N5 O

InChI:

InChI=1S/C11H17N5O/c1-16(2)5-8(6-17)15-11-9-3-4-12-10(9)13-7-14-11/h3-4,7-8,17H,5-6H2,1-2H3,(H2,12,13,14,15)/t8-/m0/s1

InChIKey:

OWZKDXWEDOYBSA-QMMMGPOBSA-N

SMILES:

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

Name:

(2S)-3-(dimethylamino)-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).