BioLiP

PDB

BioLiP

PDB CCD ID:

A1BAK

Number of entries in BioLiP:

Chemical formula:

C10 H12 N4 O

InChI:

InChI=1S/C10H12N4O/c15-7-2-4-14(5-7)10-8-1-3-11-9(8)12-6-13-10/h1,3,6-7,15H,2,4-5H2,(H,11,12,13)/t7-/m1/s1

InChIKey:

FLFIJNXDDGGTBM-SSDOTTSWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[C@@H]1CCN(C1)c2ncnc3[nH]ccc23
CACTVS 3.385	O[CH]1CCN(C1)c2ncnc3[nH]ccc23
OpenEye OEToolkits 3.1.0.0	c1c[nH]c2c1c(ncn2)N3CCC(C3)O
OpenEye OEToolkits 3.1.0.0	c1c[nH]c2c1c(ncn2)N3CC[C@H](C3)O
ACDLabs 14.52	OC1CCN(C1)c1ncnc2[NH]ccc12

Name:

(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-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).