BioLiP

PDB

BioLiP

PDB CCD ID:

5SK

Number of entries in BioLiP:

Chemical formula:

C14 H17 N5

InChI:

InChI=1S/C14H17N5/c1-4-9(2)15-13-14-18-17-10(3)19(14)12-8-6-5-7-11(12)16-13/h5-9H,4H2,1-3H3,(H,15,16)/t9-/m1/s1

InChIKey:

NPOOPJOEQAWGNZ-SECBINFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[CH](C)Nc1nc2ccccc2n3c(C)nnc13
OpenEye OEToolkits 2.0.4	CCC(C)Nc1c2nnc(n2c3ccccc3n1)C
OpenEye OEToolkits 2.0.4	CC[C@@H](C)Nc1c2nnc(n2c3ccccc3n1)C
CACTVS 3.385	CC[C@@H](C)Nc1nc2ccccc2n3c(C)nnc13

Name:

~{N}-[(2~{R})-butan-2-yl]-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine

ZINC:

ZINC000000309579

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).