BioLiP

PDB

BioLiP

PDB CCD ID:

A1AKD

Number of entries in BioLiP:

Chemical formula:

C13 H17 N5 O

InChI:

InChI=1S/C13H17N5O/c1-8(2)10-13(19)15-5-6-18(10)12-9-3-4-14-11(9)16-7-17-12/h3-4,7-8,10H,5-6H2,1-2H3,(H,15,19)(H,14,16,17)/t10-/m1/s1

InChIKey:

CQFMTHKPYLBMFG-SNVBAGLBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)C1C(=O)NCCN1c2c3cc[nH]c3ncn2
CACTVS 3.385	CC(C)[CH]1N(CCNC1=O)c2ncnc3[nH]ccc23
CACTVS 3.385	CC(C)[C@H]1N(CCNC1=O)c2ncnc3[nH]ccc23
ACDLabs 12.01	CC(C)C1C(=O)NCCN1c1ncnc2[NH]ccc12
OpenEye OEToolkits 2.0.7	CC(C)[C@@H]1C(=O)NCCN1c2c3cc[nH]c3ncn2

Name:

(3R)-3-(propan-2-yl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-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).