BioLiP

PDB

BioLiP

PDB CCD ID:

A1A7G

Number of entries in BioLiP:

Chemical formula:

C13 H17 N5 O

InChI:

InChI=1S/C13H17N5O/c1-3-9-6-14-12-11(9)13(16-7-15-12)17-18-8(2)4-5-10(18)19/h6-8H,3-5H2,1-2H3,(H2,14,15,16,17)/t8-/m0/s1

InChIKey:

ALFSPPGQLQQEOC-QMMMGPOBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCc1c[nH]c2ncnc(NN3[C@@H](C)CCC3=O)c12
ACDLabs 14.52	CCc1c[NH]c2ncnc(NN3C(=O)CCC3C)c12
OpenEye OEToolkits 3.1.0.0	CCc1c[nH]c2c1c(ncn2)NN3C(CCC3=O)C
CACTVS 3.385	CCc1c[nH]c2ncnc(NN3[CH](C)CCC3=O)c12
OpenEye OEToolkits 3.1.0.0	CCc1c[nH]c2c1c(ncn2)NN3[C@H](CCC3=O)C

Name:

(5S)-1-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-methylpyrrolidin-2-one

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).