BioLiP

PDB

BioLiP

PDB CCD ID:

A1A6N

Number of entries in BioLiP:

Chemical formula:

C12 H16 N4 O

InChI:

InChI=1S/C12H16N4O/c1-2-12(17)4-6-16(7-12)11-9-3-5-13-10(9)14-8-15-11/h3,5,8,17H,2,4,6-7H2,1H3,(H,13,14,15)/t12-/m1/s1

InChIKey:

ZIDJMGDKZSTBBG-GFCCVEGCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[C@@]1(O)CCN(C1)c2ncnc3[nH]ccc23
OpenEye OEToolkits 3.1.0.0	CC[C@]1(CCN(C1)c2c3cc[nH]c3ncn2)O
CACTVS 3.385	CC[C]1(O)CCN(C1)c2ncnc3[nH]ccc23
OpenEye OEToolkits 3.1.0.0	CCC1(CCN(C1)c2c3cc[nH]c3ncn2)O
ACDLabs 14.52	CCC1(O)CCN(C1)c1ncnc2[NH]ccc12

Name:

(3R)-3-ethyl-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).