BioLiP

PDB

BioLiP

PDB CCD ID:

A1A6P

Number of entries in BioLiP:

Chemical formula:

C11 H14 N4 O2

InChI:

InChI=1S/C11H14N4O2/c16-5-7-3-8(17)4-15(7)11-9-1-2-12-10(9)13-6-14-11/h1-2,6-8,16-17H,3-5H2,(H,12,13,14)/t7-,8-/m1/s1

InChIKey:

XHMIZBMJEPIERJ-HTQZYQBOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC[CH]1C[CH](O)CN1c2ncnc3[nH]ccc23
OpenEye OEToolkits 3.1.0.0	c1c[nH]c2c1c(ncn2)N3C[C@@H](C[C@@H]3CO)O
ACDLabs 14.52	OCC1CC(O)CN1c1ncnc2[NH]ccc12
CACTVS 3.385	OC[C@H]1C[C@@H](O)CN1c2ncnc3[nH]ccc23
OpenEye OEToolkits 3.1.0.0	c1c[nH]c2c1c(ncn2)N3CC(CC3CO)O

Name:

(3R,5R)-5-(hydroxymethyl)-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).