BioLiP

PDB

BioLiP

PDB CCD ID:

A1A9G

Number of entries in BioLiP:

Chemical formula:

C12 H16 N4 O3

InChI:

InChI=1S/C12H16N4O3/c17-6-8(5-10-18-3-4-19-10)16-12-9-1-2-13-11(9)14-7-15-12/h1-2,7-8,10,17H,3-6H2,(H2,13,14,15,16)/t8-/m0/s1

InChIKey:

KWDGFLYGMXPXHM-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1c[nH]c2c1c(ncn2)N[C@@H](CC3OCCO3)CO
CACTVS 3.385	OC[C@H](CC1OCCO1)Nc2ncnc3[nH]ccc23
ACDLabs 14.52	OCC(Nc1ncnc2[NH]ccc12)CC1OCCO1
CACTVS 3.385	OC[CH](CC1OCCO1)Nc2ncnc3[nH]ccc23
OpenEye OEToolkits 3.1.0.0	c1c[nH]c2c1c(ncn2)NC(CC3OCCO3)CO

Name:

(2S)-3-(1,3-dioxolan-2-yl)-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).