BioLiP

PDB

BioLiP

PDB CCD ID:

A1BBU

Number of entries in BioLiP:

Chemical formula:

C14 H20 N4

InChI:

InChI=1S/C14H20N4/c1-14(2,3)11-5-4-8-18(11)13-10-6-7-15-12(10)16-9-17-13/h6-7,9,11H,4-5,8H2,1-3H3,(H,15,16,17)/t11-/m1/s1

InChIKey:

CHGBUHKNNWXXTP-LLVKDONJSA-N

SMILES:

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

Name:

4-[(2R)-2-tert-butylpyrrolidin-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).