BioLiP

PDB

BioLiP

PDB CCD ID:

A1AI8

Number of entries in BioLiP:

Chemical formula:

C12 H16 N4 O

InChI:

InChI=1S/C12H16N4O/c1-8(9-3-5-17-6-9)16-12-10-2-4-13-11(10)14-7-15-12/h2,4,7-9H,3,5-6H2,1H3,(H2,13,14,15,16)/t8-,9+/m1/s1

InChIKey:

ZNTSCEDVMSQTAB-BDAKNGLRSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CC(Nc1ncnc2[NH]ccc12)C1CCOC1
OpenEye OEToolkits 2.0.7	CC(C1CCOC1)Nc2c3cc[nH]c3ncn2
CACTVS 3.385	C[C@@H](Nc1ncnc2[nH]ccc12)[C@@H]3CCOC3
OpenEye OEToolkits 2.0.7	C[C@H]([C@@H]1CCOC1)Nc2c3cc[nH]c3ncn2
CACTVS 3.385	C[CH](Nc1ncnc2[nH]ccc12)[CH]3CCOC3

Name:

N-{(1R)-1-[(3R)-oxolan-3-yl]ethyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine

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).