BioLiP

PDB

BioLiP

PDB CCD ID:

W7Y

Number of entries in BioLiP:

Chemical formula:

C14 H18 N4

InChI:

InChI=1S/C14H18N4/c1-3-10(4-1)12-5-2-8-18(12)14-11-6-7-15-13(11)16-9-17-14/h6-7,9-10,12H,1-5,8H2,(H,15,16,17)/t12-/m1/s1

InChIKey:

BDDRHCCHCFMOJZ-GFCCVEGCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c[nH]c2c1c(ncn2)N3CCC[C@@H]3C4CCC4
OpenEye OEToolkits 2.0.7	c1c[nH]c2c1c(ncn2)N3CCCC3C4CCC4
CACTVS 3.385	C1CC(C1)[C@H]2CCCN2c3ncnc4[nH]ccc34
CACTVS 3.385	C1CC(C1)[CH]2CCCN2c3ncnc4[nH]ccc34
ACDLabs 12.01	c1(ncnc2nccc12)N4C(C3CCC3)CCC4

Name:

4-[(2R)-2-cyclobutylpyrrolidin-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).