BioLiP

PDB

BioLiP

PDB CCD ID:

O3U

Number of entries in BioLiP:

Chemical formula:

C15 H18 N4 O S

InChI:

InChI=1S/C15H18N4OS/c1-10(20)18-13-11(8-16)15(6-4-3-5-7-15)12(9-17)14(19-13)21-2/h11H,3-7H2,1-2H3,(H,18,19,20)/t11-/m1/s1

InChIKey:

NZKPFLQQMFCJHQ-LLVKDONJSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CSC1=C(C#N)C2(CCCCC2)[CH](C#N)C(=N1)NC(C)=O
CACTVS 3.385	CSC1=C(C#N)C2(CCCCC2)[C@H](C#N)C(=N1)NC(C)=O
ACDLabs 12.01	CC(=O)NC1=NC(SC)=C(C#N)C2(CCCCC2)C1C#N
OpenEye OEToolkits 2.0.7	CC(=O)NC1=NC(=C(C2(C1C#N)CCCCC2)C#N)SC

Name:

N-[(1R)-1,5-dicyano-4-(methylsulfanyl)-3-azaspiro[5.5]undeca-2,4-dien-2-yl]acetamide

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).