BioLiP

PDB

BioLiP

PDB CCD ID:

H8Z

Number of entries in BioLiP:

Chemical formula:

C15 H16 N6 O

InChI:

InChI=1S/C15H16N6O/c1-3-11-13-14(16)17-9-18-15(13)21(19-11)10-6-5-7-20(8-10)12(22)4-2/h1,4,9-10H,2,5-8H2,(H2,16,17,18)/t10-/m1/s1

InChIKey:

XXFDMGXYEIKFNZ-SNVBAGLBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1ncnc2n(nc(C#C)c12)[C@@H]3CCCN(C3)C(=O)C=C
OpenEye OEToolkits 2.0.6	C=CC(=O)N1CCCC(C1)n2c3c(c(n2)C#C)c(ncn3)N
CACTVS 3.385	Nc1ncnc2n(nc(C#C)c12)[CH]3CCCN(C3)C(=O)C=C
OpenEye OEToolkits 2.0.6	C=CC(=O)N1CCC[C@H](C1)n2c3c(c(n2)C#C)c(ncn3)N

Name:

1-[(3~{R})-3-(4-azanyl-3-ethynyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one

ChEMBL:

CHEMBL4071151

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).