BioLiP

PDB

BioLiP

PDB CCD ID:

A1BB0

Number of entries in BioLiP:

Chemical formula:

C13 H18 N4

InChI:

InChI=1S/C13H18N4/c1-9(2)11-4-3-7-17(11)13-10-5-6-14-12(10)15-8-16-13/h5-6,8-9,11H,3-4,7H2,1-2H3,(H,14,15,16)/t11-/m1/s1

InChIKey:

QJSAFBGNBOQAOQ-LLVKDONJSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	CC(C)C1CCCN1c1ncnc2[NH]ccc12
CACTVS 3.385	CC(C)[CH]1CCCN1c2ncnc3[nH]ccc23
OpenEye OEToolkits 3.1.0.0	CC(C)C1CCCN1c2c3cc[nH]c3ncn2
CACTVS 3.385	CC(C)[C@H]1CCCN1c2ncnc3[nH]ccc23
OpenEye OEToolkits 3.1.0.0	CC(C)[C@H]1CCCN1c2c3cc[nH]c3ncn2

Name:

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

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).