BioLiP

PDB

BioLiP

PDB CCD ID:

7KU

Number of entries in BioLiP:

Chemical formula:

C14 H19 N5 O

InChI:

InChI=1S/C14H19N5O/c1-2-12(20)19-7-3-4-10(8-19)18-14-11-5-6-15-13(11)16-9-17-14/h5-6,9-10H,2-4,7-8H2,1H3,(H2,15,16,17,18)/t10-/m1/s1

InChIKey:

HTWQEUNJZRNASZ-SNVBAGLBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(=O)N1CCC[C@H](C1)Nc2ncnc3[nH]ccc23
OpenEye OEToolkits 2.0.6	CCC(=O)N1CCC[C@H](C1)Nc2c3cc[nH]c3ncn2
CACTVS 3.385	CCC(=O)N1CCC[CH](C1)Nc2ncnc3[nH]ccc23
OpenEye OEToolkits 2.0.6	CCC(=O)N1CCCC(C1)Nc2c3cc[nH]c3ncn2
ACDLabs 12.01	n3c2ncnc(NC1CCCN(C1)C(CC)=O)c2cc3

Name:

1-{(3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}propan-1-one

ZINC:

ZINC000584905382

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).