BioLiP

PDB

BioLiP

PDB CCD ID:

Q0Q

Number of entries in BioLiP:

Chemical formula:

C16 H14 N6

InChI:

InChI=1S/C16H14N6/c1-11(12-5-3-2-4-6-12)22-9-13(8-21-22)15-14(7-17)16(18)20-10-19-15/h2-6,8-11H,1H3,(H2,18,19,20)/t11-/m1/s1

InChIKey:

YHDDGKWKOCFLDB-LLVKDONJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@H](c1ccccc1)n2cc(cn2)c3c(c(ncn3)N)C#N
CACTVS 3.385	C[CH](n1cc(cn1)c2ncnc(N)c2C#N)c3ccccc3
OpenEye OEToolkits 2.0.7	CC(c1ccccc1)n2cc(cn2)c3c(c(ncn3)N)C#N
CACTVS 3.385	C[C@@H](n1cc(cn1)c2ncnc(N)c2C#N)c3ccccc3

Name:

4-azanyl-6-[1-[(1~{R})-1-phenylethyl]pyrazol-4-yl]pyrimidine-5-carbonitrile

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).